"CID","MolecularFormula","CanonicalSMILES","IsomericSMILES","InChI","InChIKey","IUPACName","XLogP","ExactMass","Title"
440266,"C8H11NO2","C1=CC(=CC=C1C(CN)O)O","C1=CC(=CC=C1[C@H](CN)O)O","InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1","QHGUCRYDKWKLMG-QMMMGPOBSA-N","4-[(1R)-2-amino-1-hydroxyethyl]phenol",-1.1,"153.078978594","p-Hydroxyphenylethanolamine"
339,"C2H8NO3P","C(CP(=O)(O)O)N","C(CP(=O)(O)O)N","InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)","QQVDJLLNRSOCEL-UHFFFAOYSA-N","2-aminoethylphosphonic acid",-4.8,"125.02418011","(2-Aminoethyl)phosphonic acid"
34756,"C15H23N6O5S+","C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O","C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O","InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1","MEFKEPWMEQBLKI-AIRLBKTGSA-O","[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium",-3.5,"399.14506403","S-adenosyl-L-methionine"
439155,"C14H20N6O5S","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N","C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N","InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1","ZJUKTBDSGOFHSH-WFMPWKQPSA-N","(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid",-3.5,"384.12158893","S-adenosyl-L-homocysteine"
193653,"C5H9NO4S","C(C(C(=O)O)N)SCC(=O)O","C([C@@H](C(=O)O)N)SCC(=O)O","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","GBFLZEXEOZUWRN-VKHMYHEASA-N","(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid",-3.1,"179.02522894","Carbocysteine"
10133,"C24H40O4","CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1","RUDATBOHQWOJDD-BSWAIDMHSA-N","(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",4.9,"392.29265975","Chenodeoxycholic acid"
439216,"C5H6N2O4","C1C(NC(=O)NC1=O)C(=O)O","C1[C@H](NC(=O)NC1=O)C(=O)O","InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1","UFIVEPVSAGBUSI-REOHCLBHSA-N","(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid",-1.5,"158.03275668","L-Dihydroorotic acid"
10140,"C26H43NO6","CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C","C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1","RFDAIACWWDREDC-FRVQLJSFSA-N","2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid",2.9,"465.30903809","Glycocholic acid"
3035026,"C26H43NO5","CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C","C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1","WVULKSPCQVQLCU-BUXLTGKBSA-N","2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid",4.3,"449.31412347","Glycodeoxycholic acid"
4067466,"C26H43NO4","CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C","CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C","InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)","XBSQTYHEGZTYJE-UHFFFAOYSA-N","2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid",5.6,"433.31920885","2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid"
97536,"C16H29N3O6S","CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N","CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N","InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1","HXJDWCWJDCOHDG-RYUDHWBXSA-N","(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",-1.8,"391.17770683","s-Hexylglutathione"
387316,"C26H45NO6S","CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C","C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1","BHTRKEVKTKCXOH-BJLOMENOSA-N","2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",3.6,"499.29675933","Taurochenodeoxycholic acid"
6675,"C26H45NO7S","CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C","C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1","WBWWGRHZICKQGZ-HZAMXZRMSA-N","2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",2.2,"515.29167395","Taurocholic acid"
2733768,"C26H45NO6S","CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C","C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1","AWDRATDZQPNJFN-VAYUFCLWSA-N","2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",3.6,"499.29675933","Taurodeoxycholic acid"
4173,"C6H9N3O3","CC1=NC=C(N1CCO)[N+](=O)[O-]","CC1=NC=C(N1CCO)[N+](=O)[O-]","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N","2-(2-methyl-5-nitroimidazol-1-yl)ethanol",0,"171.06439116","Metronidazole"
535,"C4H7NO2","C1CC1(C(=O)O)N","C1CC1(C(=O)O)N","InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)","PAJPWUMXBYXFCZ-UHFFFAOYSA-N","1-aminocyclopropane-1-carboxylic acid",-2.8,"101.047678466","1-Aminocyclopropanecarboxylic acid"
21387,"C16H10O","C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O","C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O","InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H","BIJNHUAPTJVVNQ-UHFFFAOYSA-N","pyren-1-ol",4.6,"218.073164938","1-Hydroxypyrene"
440080,"C18H32O16","C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O","InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1","VAWYEUIPHLMNNF-OESPXIITSA-N","(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-5.5,"504.16903493","1-Kestose"
92105,"C7H11N3O2","CN1C=C(N=C1)CC(C(=O)O)N","CN1C=C(N=C1)C[C@@H](C(=O)O)N","InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1","BRMWTNUJHUMWMS-LURJTMIESA-N","(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid",-3.3,"169.085126602","1-Methyl-L-histidine"
135398646,"C6H7N5","CN1C=NC2=C(C1=N)NC=N2","CN1C=NC2=C(C1=N)NC=N2","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)","SATCOUWSAZBIJO-UHFFFAOYSA-N","1-methyl-7H-purin-6-imine",-0.2,"149.07014524","1-Methyladenine"
27476,"C11H15N5O4","CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O","CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O","InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1","GFYLSDSUCHVORB-IOSLPCCCSA-N","(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol",-1,"281.11240398","1-Methyladenosine"
96373,"C11H15N5O5","CN1C(=O)C2=C(N=C1N)N(C=N2)C3C(C(C(O3)CO)O)O","CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O","InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1","UTAIYTHAJQNQDW-KQYNXXCUSA-N","2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one",-1.7,"297.10731860","1-Methylguanosine"
3614,"C6H11N3","CN1C=C(N=C1)CCN","CN1C=C(N=C1)CCN","InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3","FHQDWPCFSJMNCT-UHFFFAOYSA-N","2-(1-methylimidazol-4-yl)ethanamine",-0.6,"125.095297364","1-Methylhistamine"
7002,"C11H10","CC1=CC=CC2=CC=CC=C12","CC1=CC=CC2=CC=CC=C12","InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3","QPUYECUOLPXSFR-UHFFFAOYSA-N","1-methylnaphthalene",3.9,"142.078250319","1-Methylnaphthalene"
457,"C7H9N2O+","C[N+]1=CC=CC(=C1)C(=O)N","C[N+]1=CC=CC(=C1)C(=O)N","InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1","LDHMAVIPBRSVRG-UHFFFAOYSA-O","1-methylpyridin-1-ium-3-carboxamide",-0.1,"137.071487915","1-Methylnicotinamide"
5283496,"C39H76NO8P","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC","InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1","FHQVHHIBKUMWTI-OTMQOFQLSA-N","[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate",10.4,"717.53085538","1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine"
2282158,"C21H14Cl2N2O2","CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C(=CC=C4)Cl)Cl","CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C(=CC=C4)Cl)Cl","InChI=1S/C21H14Cl2N2O2/c1-12-8-9-18-17(10-12)25-21(27-18)13-4-2-5-14(11-13)24-20(26)15-6-3-7-16(22)19(15)23/h2-11H,1H3,(H,24,26)","GKFNHDBVWFEZCJ-UHFFFAOYSA-N","2,3-dichloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide",5.9,"396.0432331","2,3-dichloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide"
26198,"C36H73NO8P+","CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC","CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC","InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1","CITHEXJVPOWHKC-UHFFFAOYSA-O","2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",11.4,"678.50738028","DMPC;L-beta,gamma-Dimyristoyl-alpha-lecithin"
6441301,"C45H74NO8P","CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC","CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC","InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,43H,3-10,15-16,21-22,27-28,33-42,46H2,1-2H3,(H,49,50)/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t43-/m1/s1","JTERLNYVBOZRHI-RIIGGKATSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate",8.6,"787.51520532","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate"
5313597,"C48H97NO8P+","CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC","InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/p+1/t46-/m1/s1","YKIOPDIXYAUOFN-YACUFSJGSA-O","2-[[(2R)-2,3-di(icosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",17.9,"846.69518105","2-[[(2R)-2,3-di(icosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium"
154392,"C52H105NO8P+","CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC","InChI=1S/C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3/p+1","HRTBOPUWPUXROO-UHFFFAOYSA-O","2-[2,3-di(docosanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",20,"902.75778131","1,2-Didocosanoyl-sn-glycero-3-phosphocholine, >=99% (TLC)"
288439,"C15H10ClN3","C1=CC=C(C=C1)C2=C(N=NC(=N2)Cl)C3=CC=CC=C3","C1=CC=C(C=C1)C2=C(N=NC(=N2)Cl)C3=CC=CC=C3","InChI=1S/C15H10ClN3/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H","FMSREUKSXAZODB-UHFFFAOYSA-N","3-chloro-5,6-diphenyl-1,2,4-triazine",3.5,"267.0563250","3-Chloro-5,6-diphenyl-1,2,4-triazine"
9546803,"C25H50NO8P","CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC","CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC","InChI=1S/C25H50NO8P/c1-3-5-7-9-11-13-15-17-24(27)31-21-23(22-33-35(29,30)32-20-19-26)34-25(28)18-16-14-12-10-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/m1/s1","KKOSJVWUOHEQKA-HSZRJFAPSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] decanoate",3.8,"523.32740455","1,2-Didecanoyl-sn-glycero-3-phosphoethanolamine"
46891875,"C39H78NO8P","CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC","InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1","YSFFAUPDXKTJMR-DIPNUNPCSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate",11.3,"719.54650544","1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine"
124161,"C20H41NO8P+","CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC","CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC","InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1","DVZARZBAWHITHR-UHFFFAOYSA-O","2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",2.7,"454.25697926","N,N,N-Trimethyl-2-[[2,3-bis(hexanoyloxy)propoxy]phosphonyloxy]ethanaminium"
9546806,"C17H34NO8P","CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC","CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC","InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m1/s1","PELYUHWUVHDSSU-OAHLLOKOSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] hexanoate",-0.6,"411.20220404","1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine"
445355,"C32H65NO8P+","CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC","CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC","InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1","IJFVSSZAOYLHEE-SSEXGKCCSA-O","2-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",9.2,"622.44478003","Diundecyl Phosphatidyl Choline"
9546801,"C29H58NO8P","CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC","CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC","InChI=1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/t27-/m1/s1","ZLGYVWRJIZPQMM-HHHXNRCGSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] dodecanoate",5.9,"579.39000481","1,2-Dilauroyl-sn-glycero-3-phosphoethanolamine"
11304,"C12H12","CC1=CC=C(C2=CC=CC=C12)C","CC1=CC=C(C2=CC=CC=C12)C","InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3","APQSQLNWAIULLK-UHFFFAOYSA-N","1,4-dimethylnaphthalene",4.4,"156.093900383","1,4-Dimethylnaphthalene"
5313082,"C36H73NO8P+","CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC","CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC","InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1","CITHEXJVPOWHKC-UUWRZZSWSA-O","2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",11.4,"678.50738028","Dimyristoylphosphatidylcholine"
9852308,"C33H66NO8P","CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC","CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC","InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1","NEZDNQCXEZDCBI-WJOKGBTCSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate",8.1,"635.45260506","1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine"
5313816,"C24H49NO8P+","CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC","CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC","InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1","YHIXRNNWDBPKPW-JOCHJYFZSA-O","2-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",4.9,"510.31957952","Dioctanoylphosphatidylcholine"
9546804,"C21H42NO8P","CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC","CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC","InChI=1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/t19-/m1/s1","UNACBKDVIYEXSL-LJQANCHMSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate",1.6,"467.26480430","1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine"
9546757,"C41H78NO8P","CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC","CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC","InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1","MWRBNPKJOOWZPW-NYVOMTAGSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate",10.6,"743.54650544","1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine"
9546809,"C37H70NO8P","CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC","CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC","InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34,38H2,1-2H3,(H,41,42)/b15-13-,16-14-/t35-/m1/s1","PGPMCWZMPPZJML-NAFNZUQFSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate",8.4,"687.48390519","1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine"
160339,"C40H81NO8P+","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC","InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1","KILNVBDSWZSGLL-KXQOOQHDSA-O","2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",13.5,"734.56998054","Dipalmitoyl phosphatidylcholine"
445468,"C37H74NO8P","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC","InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1","SLKDGVPOSSLUAI-PGUFJCEWSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate",10.3,"691.51520532","1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine"
9546807,"C35H70NO8P","CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC","CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC","InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1","SKVKIGSFTGVBOX-MGBGTMOVSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate",9.2,"663.48390519","1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine"
94191,"C44H89NO8P+","CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC","InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1","NRJAVPSFFCBXDT-HUESYALOSA-O","2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",15.7,"790.63258079","DI-Stearoyl-3-SN-phosphatidylcholine"
447078,"C41H82NO8P","CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC","InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1","LVNGJLRDBYCPGB-LDLOPFEMSA-N","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate",12.4,"747.57780557","1,2-Distearoyl-sn-glycero-3-phosphoethanolamine"
7243,"C6H8N2","C1=CC=C(C(=C1)N)N","C1=CC=C(C(=C1)N)N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","GEYOCULIXLDCMW-UHFFFAOYSA-N","benzene-1,2-diamine",0.1,"108.068748264","o-Phenylenediamine"
6749,"C10H8O2","C1=CC2=C(C=CC=C2O)C(=C1)O","C1=CC2=C(C=CC=C2O)C(=C1)O","InChI=1S/C10H8O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H","BOKGTLAJQHTOKE-UHFFFAOYSA-N","naphthalene-1,5-diol",1.8,"160.052429494","1,5-Dihydroxynaphthalene"
11387,"C12H12","CC1=CC2=C(C=C1)C=C(C=C2)C","CC1=CC2=C(C=C1)C=C(C=C2)C","InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3","YGYNBBAUIYTWBF-UHFFFAOYSA-N","2,6-dimethylnaphthalene",4.3,"156.093900383","2,6-Dimethylnaphthalene"
74300,"C10H20O3","C(CCCCC(=O)O)CCCCO","C(CCCCC(=O)O)CCCCO","InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)","YJCJVMMDTBEITC-UHFFFAOYSA-N","10-hydroxydecanoic acid",2.5,"188.14124450","10-Hydroxydecanoic acid"
5280886,"C20H34O5","CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O","CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1","PXGPLTODNUVGFL-ZWAKLXPCSA-N","(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",2.7,"354.24062418","11-epi-Prostaglandin F2alpha"
5353269,"C20H32O3","CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O","CCCCC/C=C/CC1C(O1)C/C=C/C/C=C/CCCC(=O)O","InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10+","DXOYQVHGIODESM-ATELOPIESA-N","(5E,8E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid",5.4,"320.23514488","11,12-Epoxy-5,8,14-eicosatrienoic acid"
42030,"C20H12O","C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O","C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O","InChI=1S/C20H12O/c21-18-11-17-15-6-2-1-4-13(15)10-14-9-8-12-5-3-7-16(18)19(12)20(14)17/h1-11,21H","XWSLTTWKRKWHAT-UHFFFAOYSA-N","benzo[a]pyren-12-ol",5.9,"268.088815002","12-Hydroxybenzo(a)pyrene"
5283156,"C20H32O3","CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O","CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)O)O","InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1","ZNHVWPKMFKADKW-ZYBDYUKJSA-N","(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid",5.2,"320.23514488","12R-Hete"
5283155,"C20H32O3","CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O","CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O","InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","ZNHVWPKMFKADKW-LQWMCKPYSA-N","(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid",5.2,"320.23514488","12(S)-Hete"
5282948,"C18H32O3","CCCCCC(C=CC=CCCCCCCCC(=O)O)O","CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O","InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+","HNICUWMFWZBIFP-KDFHGORWSA-N","(9E,11E)-13-hydroxyoctadeca-9,11-dienoic acid",5.3,"296.23514488","13-Hydroxy-9,11-octadecadienoic acid"
6446027,"C18H30O3","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O","CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","JHXAZBBVQSRKJR-BSZOFBHHSA-N","(9Z,11E)-13-oxooctadeca-9,11-dienoic acid",5.2,"294.21949481","13-keto-9Z,11E-octadecadienoic acid"
5283205,"C20H32O3","CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O","CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O","InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-","JBSCUHKPLGKXKH-ILYOTBPNSA-N","(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid",5.3,"320.23514488","14,15-epoxy-5Z,8Z,11Z-eicosatrienoic acid"
5283046,"C20H34O5","CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O","CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m1/s1","PXGPLTODNUVGFL-CKXCCYAOSA-N","(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",2.7,"354.24062418","15(R)-Prostaglandin F2alpha"
460603,"C24H51NO7P+","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1","ASWBNKHCZGQVJV-HSZRJFAPSA-O","2-[[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",5.6,"496.34031496","1-O-palmitoyl-sn-glycero-3-phosphocholine"
6238,"C21H30O3","CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O","CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O","InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1","DBPWSSGDRRHUNT-CEGNMAFCSA-N","(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one",3.2,"330.21949481","Hydroxyprogesterone"
440573,"C21H32O3","CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O","CC(=O)[C@]1(CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O","InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18?,19-,20-,21-/m0/s1","JERGUCIJOXJXHF-BZXJGPHVSA-N","1-[(3S,8R,9S,10R,13S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone",3.1,"332.23514488","CID 440573"
86557,"C26H55NO7P+","CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1","IHNKQIMGVNPMTC-UHFFFAOYSA-O","2-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium",6.7,"524.37161509","1-Stearoyl-sn-glycero-3-phosphocholine, >=99%, powder"
70640512,"C9H18O8","C(C1C(C(C(C(O1)OC(CO)CO)O)O)O)O","C(C1[C@H]([C@@H](C([C@@H](O1)OC(CO)CO)O)O)O)O","InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5?,6-,7+,8?,9-/m1/s1","AQTKXCPRNZDOJU-WUSGRAFWSA-N","(2R,4S,5S)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol",-3.5,"254.10016753","(2R,4S,5S)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol"
5313355,"C44H85NO8P+","CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC","InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/p+1/b17-15-,23-21-/t42-/m1/s1","FORFDCPQKJHEBF-VPUSDGANSA-O","2-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",14.1,"786.60128067","O-(1-O-Stearoyl-2-O-linoleoyl-L-glycero-3-phospho)choline"
439454,"C8H16N2O5","CC(=O)NC1C(C(C(OC1N)CO)O)O","CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O","InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1","MCGXOCXFFNKASF-FMDGEEDCSA-N","N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",-2,"220.10592162","N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
11099946,"C12H22O11","C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1","HIWPGCMGAMJNRG-VXSGSMIHSA-N","(3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol",-4.2,"342.11621151","2-O-alpha-D-Mannopyranosyl-D-mannopyranose"
6119,"C4H9NO2","CC(C)(C(=O)O)N","CC(C)(C(=O)O)N","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","FUOOLUPWFVMBKG-UHFFFAOYSA-N","2-amino-2-methylpropanoic acid",-2.8,"103.063328530","2-Aminoisobutyric acid"
5801,"C6H7NO","C1=CC=C(C(=C1)N)O","C1=CC=C(C(=C1)N)O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","CDAWCLOXVUBKRW-UHFFFAOYSA-N","2-aminophenol",0.6,"109.052763847","2-Aminophenol"
439268,"C6H12O5","C1C(C(C(OC1O)CO)O)O","C1[C@H]([C@@H]([C@H](OC1O)CO)O)O","InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1","PMMURAAUARKVCB-CERMHHMHSA-N","(4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol",-1.6,"164.06847348","2-Deoxy-D-arabino-hexopyranose"
12599,"C10H14N5O6P","C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O","InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1","KHWCHTKSEGGWEX-RRKCRQDMSA-N","[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate",-2.2,"331.06817018","2'-Deoxyadenosine-5'-monophosphate"
10253,"C9H9NO4","C1=CC=C(C(=C1)C(=O)NCC(=O)O)O","C1=CC=C(C(=C1)C(=O)NCC(=O)O)O","InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)","ONJSZLXSECQROL-UHFFFAOYSA-N","2-[(2-hydroxybenzoyl)amino]acetic acid",0.9,"195.05315777","Salicyluric acid"
119518,"C12H5Cl5O","C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O","C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O","InChI=1S/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H","YIRXIYMPZUSPOV-UHFFFAOYSA-N","4-chloro-2-(2,3,4,5-tetrachlorophenyl)phenol",6.2,"341.875353","2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl"
92347,"C12H8Cl2O","C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)O","C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)O","InChI=1S/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H","LKDWVOYFEVHMEJ-UHFFFAOYSA-N","2-(2,5-dichlorophenyl)phenol",4.6,"237.9952203","2',5'-Dichloro-2-hydroxybiphenyl"
11427,"C5H10O3S","CSCCC(C(=O)O)O","CSCCC(C(=O)O)O","InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","ONFOSYPQQXJWGS-UHFFFAOYSA-N","2-hydroxy-4-methylsulfanylbutanoic acid",0.2,"150.03506535","2-Hydroxy-4-(methylthio)butyric acid"
11827,"C12H9ClO","C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)O","C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)O","InChI=1S/C12H9ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,14H","DSQWWSVOIGUHAE-UHFFFAOYSA-N","4-chloro-2-phenylphenol",4.2,"204.0341926","4-Chloro-2-phenylphenol"
11266,"C4H8O3","CCC(C(=O)O)O","CCC(C(=O)O)O","InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)","AFENDNXGAFYKQO-UHFFFAOYSA-N","2-hydroxybutanoic acid",0.1,"104.047344113","2-Hydroxybutyric acid"
11970,"C8H8O3","C1=CC=C(C(=C1)CC(=O)O)O","C1=CC=C(C(=C1)CC(=O)O)O","InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)","CCVYRRGZDBSHFU-UHFFFAOYSA-N","2-(2-hydroxyphenyl)acetic acid",0.9,"152.047344113","2-Hydroxyphenylacetic acid"
8871,"C5H5NO","C1=CC(=O)NC=C1","C1=CC(=O)NC=C1","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","UBQKCCHYAOITMY-UHFFFAOYSA-N","1H-pyridin-2-one",-0.6,"95.037113783","2-Hydroxypyridine"
161227,"C6H10O6","C(C(C(CO)O)O)C(=O)C(=O)O","C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O","InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1","WPAMZTWLKIDIOP-WVZVXSGGSA-N","(4S,5R)-4,5,6-trihydroxy-2-oxohexanoic acid",-2.3,"178.04773803","2-Keto-3-deoxygluconate"
3035456,"C6H10O7","C(C(C(C(C(=O)C(=O)O)O)O)O)O","C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1","VBUYCZFBVCCYFD-JJYYJPOSSA-N","(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid",-2.9,"194.04265265","2-dehydro-D-gluconic acid"
440624,"C19H24O3","CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)O","C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O","InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1","WHEUWNKSCXYKBU-QPWUGHHJSA-N","(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",3.1,"300.17254462","2-Methoxyestrone"
11936,"C15H12","CC1=CC2=CC3=CC=CC=C3C=C2C=C1","CC1=CC2=CC3=CC=CC=C3C=C2C=C1","InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3","GYMFBYTZOGMSQJ-UHFFFAOYSA-N","2-methylanthracene",5.1,"192.093900383","2-Methylanthracene"
12046,"C6H10O4","CC(CCC(=O)O)C(=O)O","CC(CCC(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","AQYCMVICBNBXNA-UHFFFAOYSA-N","2-methylpentanedioic acid",0.1,"146.05790880","2-Methylglutaric acid"
91637,"C10H11NO3","CC1=CC=CC=C1C(=O)NCC(=O)O","CC1=CC=CC=C1C(=O)NCC(=O)O","InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)","YOEBAVRJHRCKRE-UHFFFAOYSA-N","2-[(2-methylbenzoyl)amino]acetic acid",0.7,"193.07389321","2-Methylhippuric acid"
643798,"C5H6O4","CC(=CC(=O)O)C(=O)O","C/C(=C/C(=O)O)/C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","HNEGQIOMVPPMNR-IHWYPQMZSA-N","(Z)-2-methylbut-2-enedioic acid",-0.1,"130.02660867","Citraconic acid"
7055,"C11H10","CC1=CC2=CC=CC=C2C=C1","CC1=CC2=CC=CC=C2C=C1","InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3","QIMMUPPBPVKWKM-UHFFFAOYSA-N","2-methylnaphthalene",3.9,"142.078250319","2-Methylnaphthalene"
74563,"C5H8O3","CCCC(=O)C(=O)O","CCCC(=O)C(=O)O","InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","KDVFRMMRZOCFLS-UHFFFAOYSA-N","2-oxopentanoic acid",0.5,"116.047344113","2-Oxopentanoic acid"
59,"C3H7O7P","C(C(C(=O)O)OP(=O)(O)O)O","C(C(C(=O)O)OP(=O)(O)O)O","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)","GXIURPTVHJPJLF-UHFFFAOYSA-N","3-hydroxy-2-phosphonooxypropanoic acid",-2.6,"185.99293956","2-Phosphoglyceric acid"
7124,"C10H7NO2","C1=CC=C2C(=C1)C=CC(=N2)C(=O)O","C1=CC=C2C(=C1)C=CC(=N2)C(=O)O","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","LOAUVZALPPNFOQ-UHFFFAOYSA-N","quinoline-2-carboxylic acid",1.6,"173.047678466","Quinoline-2-carboxylic acid"
150891,"C21H32O3","CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C","C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C","InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14?,15-,16-,17-,18+,20-,21-/m0/s1","MOIQRAOBRXUWGN-JIUSCHCVSA-N","2-hydroxy-1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone",3.6,"332.23514488","3,21-Dihydroxypregn-5-en-20-one"
13828347,"C12H4Br6O","C1=CC(=C(C(=C1OC2=C(C(=C(C=C2)Br)Br)Br)Br)Br)Br","C1=CC(=C(C(=C1OC2=C(C(=C(C=C2)Br)Br)Br)Br)Br)Br","InChI=1S/C12H4Br6O/c13-5-1-3-7(11(17)9(5)15)19-8-4-2-6(14)10(16)12(8)18/h1-4H","WFLVELCLEGVBIH-UHFFFAOYSA-N","1,2,3-tribromo-4-(2,3,4-tribromophenoxy)benzene",7.6,"643.53009","2,2',3,3',4,4'-Hexabromodiphenyl ether"
37251,"C12H2Cl8","C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H","DTMRKGRREZAYAP-UHFFFAOYSA-N","1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenyl)benzene",8.6,"429.760571","2,2',3,3',4,4',5,5'-Octachlorobiphenyl"
45472,"C12HBr9O","C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","InChI=1S/C12HBr9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H","CYRHBNRLQMLULE-UHFFFAOYSA-N","1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene",9.7,"879.25958","Nonabromodiphenyl ether"
38411,"C12HCl9","C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl","C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl","InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H","JFIMDKGRGPNPRQ-UHFFFAOYSA-N","1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene",8.8,"463.721599","2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl"
40485,"C12H2Cl8","C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl","C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H","JAHJITLFJSDRCG-UHFFFAOYSA-N","1,2,3,4,5-pentachloro-6-(2,3,4-trichlorophenyl)benzene",8.2,"429.760571","2,2',3,3',4,4',5,6-Octachlorobiphenyl"
91648,"C12HCl9","C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl","C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H","YGDPIDTZOQGPAX-UHFFFAOYSA-N","1,2,3,4,5-pentachloro-6-(2,3,4,6-tetrachlorophenyl)benzene",8.2,"463.721599","2,2',3,3',4,4',5,6,6'-Nonachlorobiphenyl"
40484,"C12HCl9","C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl","C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H","XIFFTDRFWYFAPO-UHFFFAOYSA-N","1,2,3,4,5-pentachloro-6-(2,3,5,6-tetrachlorophenyl)benzene",8.2,"463.721599","2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl"
16495,"C12H2Cl8","C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl","C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H","JPOPEORRMSDUIP-UHFFFAOYSA-N","1,2,4,5-tetrachloro-3-(2,3,5,6-tetrachlorophenyl)benzene",7.7,"429.760571","2,2',3,3',5,5',6,6'-Octachlorobiphenyl"
177368,"C12H5Br5O","C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br","C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br","InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H","DMLQSUZPTTUUDP-UHFFFAOYSA-N","1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene",6.9,"563.62163","2,2',3,4,4'-Pentabromodiphenyl ether"
36160,"C12H2Br8O","C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H","RTUZOQFRIPIWPS-UHFFFAOYSA-N","1,2,3,4,5-pentabromo-6-(2,4,5-tribromophenoxy)benzene",9,"801.34907","2,2',3,4,4',5,5',6-Octabromodiphenyl ether"
15254861,"C12H4Br6O","C1=CC(=C(C(=C1OC2=CC(=C(C=C2Br)Br)Br)Br)Br)Br","C1=CC(=C(C(=C1OC2=CC(=C(C=C2Br)Br)Br)Br)Br)Br","InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H","IZFQCEZFGCMHOM-UHFFFAOYSA-N","1,2,3-tribromo-4-(2,4,5-tribromophenoxy)benzene",7.6,"643.53009","Benzene, 1,2,3-tribromo-4-(2,4,5-tribromophenoxy)-"
14274807,"C12H7Br3O","C1=CC=C(C(=C1)OC2=C(C=C(C=C2)Br)Br)Br","C1=CC=C(C(=C1)OC2=C(C=C(C=C2)Br)Br)Br","InChI=1S/C12H7Br3O/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H","VYBFILXLBMWOLI-UHFFFAOYSA-N","2,4-dibromo-1-(2-bromophenoxy)benzene",5.5,"405.80265","2,2',4-Tribromodiphenyl ether"
95170,"C12H6Br4O","C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br","C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br","InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H","XYBSIYMGXVUVGY-UHFFFAOYSA-N","2,4-dibromo-1-(2,4-dibromophenoxy)benzene",6.2,"485.71112","2,2',4,4'-Tetrabromodiphenyl ether"
155166,"C12H4Br6O","C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br","C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br","InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H","RZXIRSKYBISPGF-UHFFFAOYSA-N","1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene",7.6,"643.53009","2,2',4,4',5,5'-Hexabromodiphenyl ether"
15509898,"C12H4Br6O","C1=C(C=C(C(=C1Br)OC2=CC(=C(C=C2Br)Br)Br)Br)Br","C1=C(C=C(C(=C1Br)OC2=CC(=C(C=C2Br)Br)Br)Br)Br","InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H","VHNPZYZQKWIWOD-UHFFFAOYSA-N","1,2,4-tribromo-5-(2,4,6-tribromophenoxy)benzene",7.6,"643.53009","2,2',4,4',5,6'-Hexabromodiphenyl ether"
154083,"C12H5Br5O","C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br","C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br","InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H","NSKIRYMHNFTRLR-UHFFFAOYSA-N","1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene",6.9,"563.62163","1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene"
63086,"C12H5Cl5","C1=CC(=C(C=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl","C1=CC(=C(C=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl","InChI=1S/C12H5Cl5/c13-6-1-2-9(15)8(3-6)12-10(16)4-7(14)5-11(12)17/h1-5H","PQHZWWBJPCNNGI-UHFFFAOYSA-N","1,3,5-trichloro-2-(2,5-dichlorophenyl)benzene",6.2,"325.880439","2,2',4,5',6-Pentachlorobiphenyl"
37248,"C12H6Cl4","C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl","C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl","InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H","HCWZEPKLWVAEOV-UHFFFAOYSA-N","1,4-dichloro-2-(2,5-dichlorophenyl)benzene",6.1,"291.919411","2,2',5,5'-Tetrachlorobiphenyl"
364,"C3H8N2O2","C(C(C(=O)O)N)N","C(C(C(=O)O)N)N","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","PECYZEOJVXMISF-UHFFFAOYSA-N","2,3-diaminopropanoic acid",-4.3,"104.058577502","2,3-Diaminopropionic acid"
19,"C7H6O4","C1=CC(=C(C(=C1)O)O)C(=O)O","C1=CC(=C(C(=C1)O)O)C(=O)O","InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)","GLDQAMYCGOIJDV-UHFFFAOYSA-N","2,3-dihydroxybenzoic acid",1.2,"154.02660867","2,3-Dihydroxybenzoic acid"
7091,"C10H8O2","C1=CC=C2C=C(C(=CC2=C1)O)O","C1=CC=C2C=C(C(=CC2=C1)O)O","InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H","JRNGUTKWMSBIBF-UHFFFAOYSA-N","naphthalene-2,3-diol",2.5,"160.052429494","2,3-Dihydroxynaphthalene"
69170,"C16H14","CC1=CC2=CC3=CC=CC=C3C=C2C=C1C","CC1=CC2=CC3=CC=CC=C3C=C2C=C1C","InChI=1S/C16H14/c1-11-7-15-9-13-5-3-4-6-14(13)10-16(15)8-12(11)2/h3-10H,1-2H3","OGVRJXPGSVLDRD-UHFFFAOYSA-N","2,3-dimethylanthracene",4.9,"206.109550447","2,3-Dimethylanthracene"
36188,"C12H5Cl5","C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl","C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H","WIDHRBRBACOVOY-UHFFFAOYSA-N","1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene",6.6,"325.880439","2,3,3',4,4'-Pentachlorobiphenyl"
38019,"C12H4Cl6","C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl","C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H","LCXMEXLGMKFLQO-UHFFFAOYSA-N","1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene",7.6,"359.841466","2,3,3',4,4',5-Hexachlorobiphenyl"
38306,"C12H3Cl7","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H","XUAWBXBYHDRROL-UHFFFAOYSA-N","1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene",8.1,"393.802494","2,3,3',4,4',5,5'-Heptachlorobiphenyl"
12110099,"C12H3Br7O","C1=CC(=C(C=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br","C1=CC(=C(C=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br","InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H","OUEYHQIMJGHOQN-UHFFFAOYSA-N","1,2,3,4,5-pentabromo-6-(3,4-dibromophenoxy)benzene",8.3,"721.44060","2,3,3',4,4',5,6-Heptabromodiphenyl ether"
38857,"C12H3Cl7","C1=CC(=C(C=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl","C1=CC(=C(C=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H","TYEDCFVCFDKSBK-UHFFFAOYSA-N","1,2,3,4,5-pentachloro-6-(3,4-dichlorophenyl)benzene",7.9,"393.802494","2,3,3',4,4',5,6-Heptachlorobiphenyl"
633844,"C12H3Cl7","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl","InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H","SSTJUBQGYXNFFP-UHFFFAOYSA-N","1,2,4,5-tetrachloro-3-(3,4,5-trichlorophenyl)benzene",8,"393.802494","2,3,3',4',5,5',6-Heptachlorobiphenyl"
53036,"C12H5Cl5","C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl","C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl","InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H","SXZSFWHOSHAKMN-UHFFFAOYSA-N","1,2,3,4-tetrachloro-5-(4-chlorophenyl)benzene",7,"325.880439","2,3,4,4',5-Pentachlorobiphenyl"
13766702,"C12H5Br5O","C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H","ACRQLFSHISNWRY-UHFFFAOYSA-N","1,2,3,4,5-pentabromo-6-phenoxybenzene",6.9,"563.62163","2,3,4,5,6-Pentabromodiphenyl ether"
15509893,"C12H6Br4O","C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br","C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br","InChI=1S/C12H6Br4O/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6H","DHUMTYRHKMCVAG-UHFFFAOYSA-N","1,2-dibromo-4-(2,4-dibromophenoxy)benzene",6.2,"485.71112","2,3',4,4'-Tetrabromodiphenyl ether"
40479,"C12H4Cl6","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl","InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H","AZXHAWRMEPZSSV-UHFFFAOYSA-N","1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene",7.5,"359.841466","2,3',4,4',5,5'-Hexachlorobiphenyl"
36186,"C12H6Cl4","C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl","C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl","InChI=1S/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H","KENZYIHFBRWMOD-UHFFFAOYSA-N","1,2-dichloro-4-(2,5-dichlorophenyl)benzene",6.2,"291.919411","2,3',4',5-Tetrachlorobiphenyl"
23448,"C12H7Cl3","C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl","C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl","InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H","BZTYNSQSZHARAZ-UHFFFAOYSA-N","2,4-dichloro-1-(4-chlorophenyl)benzene",5.6,"255.961333","2,4,4'-Trichlorobiphenyl"
27514,"C12H7Cl3","C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl","C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl","InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H","VGVIKVCCUATMNG-UHFFFAOYSA-N","1,2,4-trichloro-5-phenylbenzene",5.9,"255.961333","2,4,5-Trichlorobiphenyl"
37247,"C12H7Cl3","C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl","C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl","InChI=1S/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H","MTLMVEWEYZFYTH-UHFFFAOYSA-N","1,3,5-trichloro-2-phenylbenzene",5.7,"255.961333","2,4,6-Trichlorobiphenyl"
3469,"C7H6O4","C1=CC(=C(C=C1O)C(=O)O)O","C1=CC(=C(C=C1O)C(=O)O)O","InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)","WXTMDXOMEHJXQO-UHFFFAOYSA-N","2,5-dihydroxybenzoic acid",1.6,"154.02660867","2,5-Dihydroxybenzoic acid"
439283,"C7H14N2O4","C(CC(C(=O)O)N)CC(C(=O)O)N","C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N","InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1","GMKMEZVLHJARHF-WHFBIAKZSA-N","(2S,6S)-2,6-diaminoheptanedioic acid",-5.9,"190.09535693","(2S,6S)-2,6-diaminoheptanedioic acid"
93552,"C10H8O2","C1=CC2=C(C=CC(=C2)O)C=C1O","C1=CC2=C(C=CC(=C2)O)C=C1O","InChI=1S/C10H8O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6,11-12H","MNZMMCVIXORAQL-UHFFFAOYSA-N","naphthalene-2,6-diol",2.3,"160.052429494","2,6-Naphthalenediol"
69371,"C5H5NO2","C1=CC(=O)NC(=C1)O","C1=CC(=O)NC(=C1)O","InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)","WLFXSECCHULRRO-UHFFFAOYSA-N","6-hydroxy-1H-pyridin-2-one",0.1,"111.032028402","2,6-Dihydroxypyridine"
11396,"C12H12","CC1=CC2=C(C=C1)C=CC(=C2)C","CC1=CC2=C(C=C1)C=CC(=C2)C","InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3","LRQYSMQNJLZKPS-UHFFFAOYSA-N","2,7-dimethylnaphthalene",4.3,"156.093900383","2,7-Dimethylnaphthalene"
13945,"C9H14N3O7P","C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O","InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","NCMVOABPESMRCP-SHYZEUOFSA-N","[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.4,"307.05693679","2'-Deoxycytidine-5'-monophosphate"
135398597,"C10H14N5O7P","C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O","InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1","LTFMZDNNPPEQNG-KVQBGUIXSA-N","[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3,"347.06308480","2'-Deoxyguanosine 5'-monophosphate"
135398595,"C10H15N5O10P2","C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O","InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1","CIKGWCTVFSRMJU-KVQBGUIXSA-N","[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",-4.5,"427.02941569","2'-Deoxyguanosine-5'-diphosphate"
135398599,"C10H16N5O13P3","C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1","HAAZLUGHYHWQIW-KVQBGUIXSA-N","[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-5.6,"506.99574658","2'-Deoxyguanosine-5'-triphosphate"
134601,"C14H18N2O5","COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N","COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N","InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1","IAOZJIPTCAWIRG-QWRGUYRKSA-N","(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid",-2.7,"294.12157168","Aspartame"
873,"C9H10O3","C1=CC=C(C(=C1)CCC(=O)O)O","C1=CC=C(C(=C1)CCC(=O)O)O","InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)","CJBDUOMQLFKVQC-UHFFFAOYSA-N","3-(2-hydroxyphenyl)propanoic acid",1.4,"166.062994177","3-(2-Hydroxyphenyl)propanoic acid"
64956,"C4H9NO2","CC(CN)C(=O)O","CC(CN)C(=O)O","InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","QCHPKSFMDHPSNR-UHFFFAOYSA-N","3-amino-2-methylpropanoic acid",-2.9,"103.063328530","3-Amino-2-methylpropanoic acid"
65083,"C7H7NO3","C1=CC(=C(C=C1C(=O)O)N)O","C1=CC(=C(C=C1C(=O)O)N)O","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)","MRBKRZAPGUCWOS-UHFFFAOYSA-N","3-amino-4-hydroxybenzoic acid",0.7,"153.042593085","3-Amino-4-hydroxybenzoic acid"
439774,"C7H8O5","C1C(C(C(=O)C=C1C(=O)O)O)O","C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O","InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1","SLWWJZMPHJJOPH-PHDIDXHHSA-N","(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid",-1.4,"172.03717335","3-Dehydroshikimate"
3080745,"C6H11O9P","C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O","C([C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O","InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1","OVPRPPOVAXRCED-WVZVXSGGSA-N","(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid",-3.4,"258.01406892","2-Keto-3-deoxy-6-phosphogluconate"
92346,"C12H8Cl2O","C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl","C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl","InChI=1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H","MRRLNQOPCMALNK-UHFFFAOYSA-N","3-(2,5-dichlorophenyl)phenol",4.8,"237.9952203","2',5'-Dichlorobiphenyl-3-ol"
84,"C27H44N7O20P3S","CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O","CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O","InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)","CABVTRNMFUVUDM-UHFFFAOYSA-N","5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid",-6.6,"911.15746899","3-Hydroxy-3-methylglutaryl CoA"
86,"C7H7NO3","C1=CC(=C(C(=C1)O)N)C(=O)O","C1=CC(=C(C(=C1)O)N)C(=O)O","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","WJXSWCUQABXPFS-UHFFFAOYSA-N","2-amino-3-hydroxybenzoic acid",0.9,"153.042593085","3-Hydroxyanthranilic acid"
6998,"C7H6O2","C1=CC=C(C(=C1)C=O)O","C1=CC=C(C(=C1)C=O)O","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","SMQUZDBALVYZAC-UHFFFAOYSA-N","2-hydroxybenzaldehyde",1.8,"122.036779430","Salicylaldehyde"
102,"C7H8O2","C1=CC(=CC(=C1)O)CO","C1=CC(=CC(=C1)O)CO","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","OKVJCVWFVRATSG-UHFFFAOYSA-N","3-(hydroxymethyl)phenol",0.5,"124.052429494","3-Hydroxybenzyl alcohol"
1662,"C6H10O5","CC(CC(=O)O)(CC(=O)O)O","CC(CC(=O)O)(CC(=O)O)O","InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)","NPOAOTPXWNWTSH-UHFFFAOYSA-N","3-hydroxy-3-methylpentanedioic acid",-1.2,"162.05282342","Meglutol"
1245,"C9H10O5","COC1=C(C=CC(=C1)C(C(=O)O)O)O","COC1=C(C=CC(=C1)C(C(=O)O)O)O","InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)","CGQCWMIAEPEHNQ-UHFFFAOYSA-N","2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid",-0.2,"198.05282342","Vanillylmandelic acid"
1669,"C9H13NO2","COC1=C(C=CC(=C1)CCN)O","COC1=C(C=CC(=C1)CCN)O","InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3","DIVQKHQLANKJQO-UHFFFAOYSA-N","4-(2-aminoethyl)-2-methoxyphenol",0.2,"167.094628657","4-(2-Aminoethyl)-2-methoxyphenol"
1670,"C10H13NO4","COC1=C(C=CC(=C1)CC(C(=O)O)N)O","COC1=C(C=CC(=C1)CC(C(=O)O)N)O","InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)","PFDUUKDQEHURQC-UHFFFAOYSA-N","2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid",-2.4,"211.08445790","3-Methoxytyrosine"
12284,"C6H10O4","CC(CC(=O)O)CC(=O)O","CC(CC(=O)O)CC(=O)O","InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","XJMMNTGIMDZPMU-UHFFFAOYSA-N","3-methylpentanedioic acid",0.1,"146.05790880","3-Methylglutaric acid"
150923,"C9H9NO","CC1C2=CC=CC=C2NC1=O","CC1C2=CC=CC=C2NC1=O","InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)","BBZCPUCZKLTAJQ-UHFFFAOYSA-N","3-methyl-1,3-dihydroindol-2-one",1.3,"147.068413911","3-Methyloxindole"
47,"C6H10O3","CCC(C)C(=O)C(=O)O","CCC(C)C(=O)C(=O)O","InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)","JVQYSWDUAOAHFM-UHFFFAOYSA-N","3-methyl-2-oxopentanoic acid",1.1,"130.062994177","3-Methyl-2-oxovaleric acid"
64969,"C7H11N3O2","CN1C=NC=C1CC(C(=O)O)N","CN1C=NC=C1C[C@@H](C(=O)O)N","InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1","JDHILDINMRGULE-LURJTMIESA-N","(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid",-3.3,"169.085126602","3-Methyl-L-histidine"
135398661,"C6H7N5","CN1C=NC(=N)C2=C1N=CN2","CN1C=NC(=N)C2=C1N=CN2","InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)","ZPBYVFQJHWLTFB-UHFFFAOYSA-N","3-methyl-7H-purin-6-imine",-0.2,"149.07014524","3-Methyladenine"
99,"C26H42N7O17P3S","CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C","CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C","InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)","BXIPALATIYNHJN-UHFFFAOYSA-N","S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate",-4.2,"849.15707506","3-Methylcrotonyl CoA"
69520,"C6H11N3","CN1C=NC=C1CCN","CN1C=NC=C1CCN","InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3","CPAGZVLINCPJEH-UHFFFAOYSA-N","2-(3-methylimidazol-4-yl)ethanamine",-0.6,"125.095297364","3-Methylhistamine"
91644,"C17H26ClNO2","CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl","CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl","InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3","YLPGTOIOYRQOHV-UHFFFAOYSA-N","2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide",4.1,"311.1652068","Pretilachlor"
109,"C3H7NO4S","C(C(C(=O)O)N)S(=O)O","C(C(C(=O)O)N)S(=O)O","InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)","ADVPTQAUNPRNPO-UHFFFAOYSA-N","2-amino-3-sulfinopropanoic acid",-4.2,"153.00957888","Cysteine sulfinic acid"
13283771,"C12H6Br4O","C1=CC(=C(C=C1OC2=CC(=C(C=C2)Br)Br)Br)Br","C1=CC(=C(C=C1OC2=CC(=C(C=C2)Br)Br)Br)Br","InChI=1S/C12H6Br4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H","RYGLOWMCGZHYRQ-UHFFFAOYSA-N","1,2-dibromo-4-(3,4-dibromophenoxy)benzene",6.2,"485.71112","3,3',4,4'-Tetrabromodiphenyl ether"
63090,"C12H5Cl5","C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl","C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl","InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H","REHONNLQRWTIFF-UHFFFAOYSA-N","1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene",7.3,"325.880439","3,3',4,4',5-Pentachlorobiphenyl"
36231,"C12H4Cl6","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl","C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl","InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H","ZHLICBPIXDOFFG-UHFFFAOYSA-N","1,2,3-trichloro-5-(3,4,5-trichlorophenyl)benzene",7.4,"359.841466","3,3',4,4',5,5'-Hexachlorobiphenyl"
6047,"C9H11NO4","C1=CC(=C(C=C1CC(C(=O)O)N)O)O","C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","WTDRDQBEARUVNC-LURJTMIESA-N","(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid",-2.7,"197.06880783","Levodopa"
72,"C7H6O4","C1=CC(=C(C=C1C(=O)O)O)O","C1=CC(=C(C=C1C(=O)O)O)O","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","YQUVCSBJEUQKSH-UHFFFAOYSA-N","3,4-dihydroxybenzoic acid",1.1,"154.02660867","3,4-Dihydroxybenzoic acid"
85782,"C8H8O5","C1=CC(=C(C=C1C(C(=O)O)O)O)O","C1=CC(=C(C=C1C(C(=O)O)O)O)O","InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)","RGHMISIYKIHAJW-UHFFFAOYSA-N","2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid",-0.6,"184.03717335","3,4-Dihydroxymandelic acid"
547,"C8H8O4","C1=CC(=C(C=C1CC(=O)O)O)O","C1=CC(=C(C=C1CC(=O)O)O)O","InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)","CFFZDZCDUFSOFZ-UHFFFAOYSA-N","2-(3,4-dihydroxyphenyl)acetic acid",0.5,"168.04225873","3,4-Dihydroxyphenylacetic acid"
91528,"C8H10O4","C1=CC(=C(C=C1C(CO)O)O)O","C1=CC(=C(C=C1C(CO)O)O)O","InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2","MTVWFVDWRVYDOR-UHFFFAOYSA-N","4-(1,2-dihydroxyethyl)benzene-1,2-diol",-1,"170.05790880","3,4-Dihydroxyphenylglycol"
105085,"C5H5NO2","C1=CNC=C(C1=O)O","C1=CNC=C(C1=O)O","InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)","ZCUUVWCJGRQCMZ-UHFFFAOYSA-N","3-hydroxy-1H-pyridin-4-one",0,"111.032028402","3,4-Dihydroxypyridine"
51043,"C12H6Cl4","C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl","C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl","InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H","BHWVLZJTVIYLIV-UHFFFAOYSA-N","1,2,3-trichloro-5-(4-chlorophenyl)benzene",6.6,"291.919411","3,4,4',5-Tetrachlorobiphenyl"
67532,"C9H9Br2NO3","C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N","C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N","InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","COESHZUDRKCEPA-ZETCQYMHSA-N","(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid",-0.4,"338.89287","3,5-Dibromo-L-tyrosine"
92859,"C15H13I2NO4","C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I","C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I","InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1","ZHSOTLOTTDYIIK-ZDUSSCGKSA-N","(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid",1.1,"524.89340","3,5-Diiodo-L-thyronine"
6181,"C9H9I2NO3","C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N","C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)","NYPYHUZRZVSYKL-UHFFFAOYSA-N","2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid",-0.5,"432.86719","2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid"
15304,"C16H14","CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C","CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C","InChI=1S/C16H14/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3-10H,1-2H3","OMIBPZBOAJFEJS-UHFFFAOYSA-N","3,6-dimethylphenanthrene",5.5,"206.109550447","3,6-Dimethylphenanthrene"
18189,"C6H11NO3","CC(=O)NCCCC(=O)O","CC(=O)NCCCC(=O)O","InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)","UZTFMUBKZQVKLK-UHFFFAOYSA-N","4-acetamidobutanoic acid",-0.6,"145.07389321","4-Acetamidobutyric acid"
978,"C7H7NO2","C1=CC(=CC=C1C(=O)O)N","C1=CC(=CC=C1C(=O)O)N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","4-aminobenzoic acid",0.8,"137.047678466","4-Aminobenzoic acid"
637542,"C9H8O3","C1=CC(=CC=C1C=CC(=O)O)O","C1=CC(=CC=C1/C=C/C(=O)O)O","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","NGSWKAQJJWESNS-ZZXKWVIFSA-N","(E)-3-(4-hydroxyphenyl)prop-2-enoic acid",1.5,"164.047344113","4-Hydroxycinnamic acid"
500,"C5H11N3O2","C(CC(=O)O)CN=C(N)N","C(CC(=O)O)CN=C(N)N","InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)","TUHVEAJXIMEOSA-UHFFFAOYSA-N","4-(diaminomethylideneamino)butanoic acid",-1.5,"145.085126602","4-Guanidinobutyric acid"
79688,"C12H9ClO","C1=CC=C(C=C1)C2=C(C=C(C=C2)O)Cl","C1=CC=C(C=C1)C2=C(C=C(C=C2)O)Cl","InChI=1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H","MXORDJXBRHNWBE-UHFFFAOYSA-N","3-chloro-4-phenylphenol",4.3,"204.0341926","2-Chloro-4-biphenylol"
153963,"C12H6Cl4O","C1=CC(=C(C=C1O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl","C1=CC(=C(C=C1O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl","InChI=1S/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H","QNOGRXAVIRHWCY-UHFFFAOYSA-N","3-chloro-4-(2,4,6-trichlorophenyl)phenol",5.7,"307.914325","4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl"
119106,"C12H7Cl3O","C1=CC(=C(C=C1O)Cl)C2=C(C=CC(=C2)Cl)Cl","C1=CC(=C(C=C1O)Cl)C2=C(C=CC(=C2)Cl)Cl","InChI=1S/C12H7Cl3O/c13-7-1-4-11(14)10(5-7)9-3-2-8(16)6-12(9)15/h1-6,16H","BOMKFRARJMTKCQ-UHFFFAOYSA-N","3-chloro-4-(2,5-dichlorophenyl)phenol",5.4,"271.956248","4-Hydroxy-2,2',5'-trichlorobiphenyl"
178005,"C12H4Cl6O","C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","InChI=1S/C12H4Cl6O/c13-6-3-5(9(16)11(18)10(6)17)4-1-7(14)12(19)8(15)2-4/h1-3,19H","PZAKBNHYWBSZAF-UHFFFAOYSA-N","2,6-dichloro-4-(2,3,4,5-tetrachlorophenyl)phenol",7.1,"375.836381","4-Hydroxy-2',3,3',4',5,5'-hexachlorobiphenyl"
644180,"C12H5Cl5O","C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O","C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O","InChI=1S/C12H5Cl5O/c13-7-3-5(1-2-9(7)18)6-4-8(14)11(16)12(17)10(6)15/h1-4,18H","CGAILIYIKMFHPA-UHFFFAOYSA-N","2-chloro-4-(2,3,4,5-tetrachlorophenyl)phenol",6.6,"341.875353","2',3,3',4',5'-Pentachloro-4-biphenylol"
178004,"C12H4Cl6O","C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl)Cl","C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl)Cl","InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H","GBRSRHQBVBUJCF-UHFFFAOYSA-N","2,3,6-trichloro-4-(2,3,4-trichlorophenyl)phenol",7,"375.836381","2,2',3,3',4',5-Hexachloro-4-biphenylol"
105101,"C12H6Cl4O","C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O","C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O","InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H","RESKVBRHSNTJNG-UHFFFAOYSA-N","4-(2,3,4,5-tetrachlorophenyl)phenol",6.1,"307.914325","2,3,4,5-Tetrachloro-4'-biphenylol"
181087,"C12H6Cl4O","C1=CC(=CC=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)O","C1=CC(=CC=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)O","InChI=1S/C12H6Cl4O/c13-8-5-9(14)12(16)10(11(8)15)6-1-3-7(17)4-2-6/h1-5,17H","KFRNOFIZNYHJDX-UHFFFAOYSA-N","4-(2,3,5,6-tetrachlorophenyl)phenol",5.5,"307.914325","(1,1'-Biphenyl)-4-ol, 2',3',5',6'-tetrachloro-"
105036,"C12H7Cl3O","C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)O","C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)O","InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H","LTQJFLVGNGVJCX-UHFFFAOYSA-N","4-(2,4,6-trichlorophenyl)phenol",5.4,"271.956248","4-Hydroxy-2',4',6'-trichlorobiphenyl"
91653,"C12H8Cl2O","C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)O","C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)O","InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H","BTORSXCJJIWNIS-UHFFFAOYSA-N","4-(2,5-dichlorophenyl)phenol",4.8,"237.9952203","2,5-Dichloro-4'-biphenylol"
7074,"C12H9ClO","C1=CC=C(C=C1)C2=CC(=C(C=C2)O)Cl","C1=CC=C(C=C1)C2=CC(=C(C=C2)O)Cl","InChI=1S/C12H9ClO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H","BZWMYDJJDBFAPE-UHFFFAOYSA-N","2-chloro-4-phenylphenol",4.3,"204.0341926","2-Chloro-4-phenylphenol"
70820,"C12H8Cl2O","C1=CC=C(C=C1)C2=CC(=C(C(=C2)Cl)O)Cl","C1=CC=C(C=C1)C2=CC(=C(C(=C2)Cl)O)Cl","InChI=1S/C12H8Cl2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H","HHFXDKAXCKUSIV-UHFFFAOYSA-N","2,6-dichloro-4-phenylphenol",4.4,"237.9952203","4-Hydroxy-3,5-dichlorobiphenyl"
91589,"C12H9ClO","C1=CC(=CC=C1C2=CC=C(C=C2)Cl)O","C1=CC(=CC=C1C2=CC=C(C=C2)Cl)O","InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H","ICVFJPSNAUMFCW-UHFFFAOYSA-N","4-(4-chlorophenyl)phenol",4.6,"204.0341926","4-Chloro-4'-hydroxybiphenyl"
135,"C7H6O3","C1=CC(=CC=C1C(=O)O)O","C1=CC(=CC=C1C(=O)O)O","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","FJKROLUGYXJWQN-UHFFFAOYSA-N","4-hydroxybenzoic acid",1.6,"138.031694049","4-Hydroxybenzoic acid"
126,"C7H6O2","C1=CC(=CC=C1C=O)O","C1=CC(=CC=C1C=O)O","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","RGHHSNMVTDWUBI-UHFFFAOYSA-N","4-hydroxybenzaldehyde",1.4,"122.036779430","4-Hydroxybenzaldehyde"
127,"C8H8O3","C1=CC(=CC=C1CC(=O)O)O","C1=CC(=CC=C1CC(=O)O)O","InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)","XQXPVVBIMDBYFF-UHFFFAOYSA-N","2-(4-hydroxyphenyl)acetic acid",0.8,"152.047344113","4-Hydroxyphenylacetic acid"
979,"C9H8O4","C1=CC(=CC=C1CC(=O)C(=O)O)O","C1=CC(=CC=C1CC(=O)C(=O)O)O","InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)","KKADPXVIOXHVKN-UHFFFAOYSA-N","3-(4-hydroxyphenyl)-2-oxopropanoic acid",0.9,"180.04225873","4-Hydroxyphenylpyruvic acid"
96215,"C5H6N2O2","C1=C(NC=N1)CC(=O)O","C1=C(NC=N1)CC(=O)O","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","2-(1H-imidazol-5-yl)acetic acid",-0.4,"126.042927438","Imidazoleacetic acid"
9958,"C7H8O2","CC1=CC(=C(C=C1)O)O","CC1=CC(=C(C=C1)O)O","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","ZBCATMYQYDCTIZ-UHFFFAOYSA-N","4-methylbenzene-1,2-diol",1.4,"124.052429494","4-Methylcatechol"
6723,"C8H9NO4","CC1=NC=C(C(=C1O)C(=O)O)CO","CC1=NC=C(C(=C1O)C(=O)O)CO","InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)","HXACOUQIXZGNBF-UHFFFAOYSA-N","3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid",0.1,"183.05315777","4-Pyridoxic acid"
10243,"C10H7NO2","C1=CC=C2C(=C1)C(=CC=N2)C(=O)O","C1=CC=C2C(=C1)C(=CC=N2)C(=O)O","InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)","VQMSRUREDGBWKT-UHFFFAOYSA-N","quinoline-4-carboxylic acid",0.5,"173.047678466","Quinoline-4-carboxylic acid"
160921,"C18H16O7","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3","KRFBMPVGAYGGJE-UHFFFAOYSA-N","5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one",2.9,"344.08960285","Nevadensin"
178006,"C12H3Cl7O","C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl","InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H","NMAGXCAAKZMNOI-UHFFFAOYSA-N","2,3,6-trichloro-4-(2,3,4,5-tetrachlorophenyl)phenol",7.5,"409.797408","2,2',3,3',4',5,5'-Heptachloro-4-biphenylol"
5379265,"C18H16O7","COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O","COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O","InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3","CPCPHNWWTJLXKQ-UHFFFAOYSA-N","5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one",2,"344.08960285","5,7-Dihydroxy-3',4',5'-trimethoxyflavone"
137,"C5H9NO3","C(CC(=O)O)C(=O)CN","C(CC(=O)O)C(=O)CN","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","ZGXJTSGNIOSYLO-UHFFFAOYSA-N","5-amino-4-oxopentanoic acid",-3.8,"131.058243149","Aminolevulinic acid"
439280,"C11H12N2O3","C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N","C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N","InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1","LDCYZAJDBXYCGN-VIFPVBQESA-N","(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid",-1.2,"220.08479225","5-hydroxy-L-tryptophan"
1826,"C10H9NO3","C1=CC2=C(C=C1O)C(=CN2)CC(=O)O","C1=CC2=C(C=C1O)C(=CN2)CC(=O)O","InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)","DUUGKQCEGZLZNO-UHFFFAOYSA-N","2-(5-hydroxy-1H-indol-3-yl)acetic acid",1.1,"191.058243149","5-Hydroxyindole-3-acetic acid"
1029,"C6H14N2O3","C(CC(C(=O)O)N)C(CN)O","C(CC(C(=O)O)N)C(CN)O","InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)","YSMODUONRAFBET-UHFFFAOYSA-N","2,6-diamino-5-hydroxyhexanoic acid",-4.2,"162.10044231","2,6-Diamino-5-hydroxyhexanoic acid"
78168,"C5H6N2O3","C1=C(C(=O)NC(=O)N1)CO","C1=C(C(=O)NC(=O)N1)CO","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","5-(hydroxymethyl)-1H-pyrimidine-2,4-dione",-1.9,"142.03784206","5-Hydroxymethyluracil"
53394198,"C20H34O5","CCCCCC=CCC1C(CC(C1C=CC(CCCC(=O)O)O)O)O","CCCCCC=CCC1C(CC(C1C=CC(CCCC(=O)O)O)O)O","InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)","RZCPXIZGLPAGEV-UHFFFAOYSA-N","7-(3,5-dihydroxy-2-oct-2-enylcyclopentyl)-5-hydroxyhept-6-enoic acid",2.9,"354.24062418","((c)I)5-iPF2|A-VI"
92918,"C10H15N3O5","CC1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O","CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O","InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1","ZAYHVCMSTBRABG-JXOAFFINSA-N","4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one",-2,"257.10117059","5-Methylcytidine"
65040,"C5H7N3O","CC1=C(NC(=O)N=C1)N","CC1=C(NC(=O)N=C1)N","InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)","LRSASMSXMSNRBT-UHFFFAOYSA-N","6-amino-5-methyl-1H-pyrimidin-2-one",-0.8,"125.058911855","5-Methylcytosine"
135402010,"C20H25N7O6","CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O","CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O","InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)","ZNOVTXRBGFNYRX-UHFFFAOYSA-N","2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid",-0.5,"459.18663154","2-[[4-[(2-Amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid"
135398561,"C20H25N7O6","CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O","CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1","ZNOVTXRBGFNYRX-STQMWFEESA-N","(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid",-0.5,"459.18663154","Levomefolic acid"
14160,"C18H10O2","C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=CC=CC=C4C3=O","C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=CC=CC=C4C3=O","InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H","LZPBKINTWROMEA-UHFFFAOYSA-N","tetracene-5,12-dione",4.6,"258.068079557","5,12-Naphthacenequinone"
675,"C9H10N2","CC1=CC2=C(C=C1C)N=CN2","CC1=CC2=C(C=C1C)N=CN2","InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)","LJUQGASMPRMWIW-UHFFFAOYSA-N","5,6-dimethyl-1H-benzimidazole",2.4,"146.084398327","5,6-Dimethylbenzimidazole"
439182,"C10H13N5O3","CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O","C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O","InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","XGYIMTFOTBMPFP-KQYNXXCUSA-N","(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol",-0.6,"251.10183929","5'-Deoxyadenosine"
439176,"C11H15N5O3S","CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O","CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O","InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1","WUUGFSXJNOTRMR-IOSLPCCCSA-N","(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol",-0.3,"297.08956053","5'-Deoxy-5'-methylthioadenosine"
5280733,"C20H32O3","CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O","CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1","KGIJOOYOSFUGPC-JGKLHWIESA-N","(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid",5.2,"320.23514488","5(S)-Hete"
564,"C6H13NO2","C(CCC(=O)O)CCN","C(CCC(=O)O)CCN","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","SLXKOJJOQWFEFD-UHFFFAOYSA-N","6-aminohexanoic acid",-3,"131.094628657","Aminocaproic acid"
385,"C7H12O4","C(CCC(=O)O)CCC(=O)O","C(CCC(=O)O)CCC(=O)O","InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","WLJVNTCWHIRURA-UHFFFAOYSA-N","heptanedioic acid",0.5,"160.07355886","Pimelic acid"
17106,"C6H12O5","CC1C(C(C(C(O1)O)O)O)O","C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1","SHZGCJCMOBCMKK-DHVFOXMCSA-N","(3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol",-2.1,"164.06847348","L-Fucose"
3086109,"C12H6Br4O2","C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)O","C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)O","InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H","SNCQITRZEBFIRW-UHFFFAOYSA-N","3,5-dibromo-2-(2,4-dibromophenoxy)phenol",5.9,"501.70603","3,5-Dibromo-2-(2,4-dibromophenoxy)phenol"
37766,"C18H12O","C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O","C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O","InChI=1S/C18H12O/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19H","VXFDOYXVHRYCGS-UHFFFAOYSA-N","chrysen-6-ol",5.3,"244.088815002","6-Hydroxychrysene"
4624,"C8H11NO3","C1=C(C(=CC(=C1O)O)O)CCN","C1=C(C(=CC(=C1O)O)O)CCN","InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2","DIVDFFZHCJEHGG-UHFFFAOYSA-N","5-(2-aminoethyl)benzene-1,2,4-triol",0.2,"169.07389321","Oxidopamine"
72924,"C6H5NO3","C1=CC(=O)NC=C1C(=O)O","C1=CC(=O)NC=C1C(=O)O","InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)","BLHCMGRVFXRYRN-UHFFFAOYSA-N","6-oxo-1H-pyridine-3-carboxylic acid",-0.5,"139.026943022","6-Hydroxynicotinic acid"
5280888,"C20H34O6","CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O","CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1","KFGOFTHODYBSGM-ZUNNJUQCSA-N","7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid",1.4,"370.23553880","6-Keto-prostaglandin F1alpha"
795540,"C16H16ClNO2","CC1=CC(=CC=C1)OCC(=O)NC2=C(C=CC(=C2)Cl)C","CC1=CC(=CC=C1)OCC(=O)NC2=C(C=CC(=C2)Cl)C","InChI=1S/C16H16ClNO2/c1-11-4-3-5-14(8-11)20-10-16(19)18-15-9-13(17)7-6-12(15)2/h3-9H,10H2,1-2H3,(H,18,19)","CQCGRILWVWERIG-UHFFFAOYSA-N","N-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)acetamide",3.9,"289.0869564","N-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)acetamide"
91493,"C6H13O10P","C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O","C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O","InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1","BIRSGZKFKXLSJQ-SQOUGZDYSA-N","(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid",-4.5,"276.02463360","6-Phosphogluconic acid"
21576164,"C12H5Br5O2","C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)O","C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)O","InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4,18H","DQWSPMONGKASSJ-UHFFFAOYSA-N","2,3,5-tribromo-6-(2,4-dibromophenoxy)phenol",6.6,"579.61654","2,3,5-Tribromo-6-(2,4-dibromophenoxy)phenol"
37880,"C20H12O","C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2","C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2","InChI=1S/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H","CNQAYISXCZTDQX-UHFFFAOYSA-N","benzo[a]pyren-7-ol",5.9,"268.088815002","7-Hydroxybenzo(a)pyrene"
135398679,"C6H7N5O","CN1C=NC2=C1C(=O)NC(=N2)N","CN1C=NC2=C1C(=O)NC(=N2)N","InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)","FZWGECJQACGGTI-UHFFFAOYSA-N","2-amino-7-methyl-1H-purin-6-one",-1.1,"165.06505986","7-Methylguanine"
60201795,"C22H32O4","CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O","CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O","InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1","HLHYXXBCQOUTGK-FHCQLJOMSA-N","(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid",4,"360.23005950","Maresin 1"
53394130,"C22H32O4","CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O","CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O","InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)","HLHYXXBCQOUTGK-UHFFFAOYSA-N","7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid",4,"360.23005950","7,14-Dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid"
35022907,"C20H34O5","CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O","CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(=O)O)O)O)O","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m1/s1","PXGPLTODNUVGFL-PGWUFSIFSA-N","(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",2.7,"354.24062418","15-epi-15-F2t-IsoP"
5282263,"C20H34O5","CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O","CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(=O)O)O)O)O","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1","PXGPLTODNUVGFL-NAPLMKITSA-N","(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",2.7,"354.24062418","8-Epi-prostaglandin F2alpha"
5353364,"C20H32O3","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O","CCCCC/C=C/C/C=C/CC1C(O1)C/C=C/CCCC(=O)O","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,12-9+,13-10+","DBWQSCSXHFNTMO-QPZDSRGTSA-N","(E)-7-[3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid",5.4,"320.23514488","5-Heptenoic acid, 7-(3-(2,5-undecadienyl)oxiranyl)-"
5283154,"C20H32O3","CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O","CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1","NLUNAYAEIJYXRB-VYOQERLCSA-N","(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid",5.2,"320.23514488","8S-Hete"
5282944,"C18H32O3","CCCCCC=CC=CC(CCCCCCCC(=O)O)O","CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)O","InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","NPDSHTNEKLQQIJ-ZJHFMPGASA-N","(10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid",5.3,"296.23514488","9-hydroxy-10E,12Z-octadecadienoic acid"
13068,"C15H12","CC1=C2C=CC=CC2=CC3=CC=CC=C13","CC1=C2C=CC=CC2=CC3=CC=CC=C13","InChI=1S/C15H12/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h2-10H,1H3","CPGPAVAKSZHMBP-UHFFFAOYSA-N","9-methylanthracene",5.1,"192.093900383","9-Methylanthracene"
193923,"C18H30O3","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)","LUZSWWYKKLTDHU-UHFFFAOYSA-N","9-oxooctadeca-10,12-dienoic acid",5.2,"294.21949481","9-Oxooctadeca-10,12-dienoic acid"
5280896,"C15H20O4","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C","CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","JLIDBLDQVAYHNE-YKALOCIXSA-N","(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid",1.6,"264.13615911","(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid"
5280442,"C16H12O5","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","DANYIYRPLHHOCZ-UHFFFAOYSA-N","5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one",2.1,"284.06847348","Acacetin"
6734,"C12H10","C1CC2=CC=CC3=C2C1=CC=C3","C1CC2=CC=CC3=C2C1=CC=C3","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","CWRYPZZKDGJXCA-UHFFFAOYSA-N","1,2-dihydroacenaphthylene",3.9,"154.078250319","Acenaphthene"
6724,"C12H6O2","C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2","C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2","InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H","AFPRJLBZLPBTPZ-UHFFFAOYSA-N","acenaphthylene-1,2-dione",1.9,"182.036779430","Acenaphthenequinone"
9161,"C12H8","C1=CC2=C3C(=C1)C=CC3=CC=C2","C1=CC2=C3C(=C1)C=CC3=CC=C2","InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H","HXGDTGSAIMULJN-UHFFFAOYSA-N","acenaphthylene",3.7,"152.062600255","Acenaphthylene"
1983,"C8H9NO2","CC(=O)NC1=CC=C(C=C1)O","CC(=O)NC1=CC=C(C=C1)O","InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)","RZVAJINKPMORJF-UHFFFAOYSA-N","N-(4-hydroxyphenyl)acetamide",0.5,"151.063328530","Acetaminophen"
1988,"C14H20ClNO2","CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C","CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C","InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3","VTNQPKFIQCLBDU-UHFFFAOYSA-N","2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide",3.2,"269.1182566","Acetochlor"
187,"C7H16NO2+","CC(=O)OCC[N+](C)(C)C","CC(=O)OCC[N+](C)(C)C","InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1","OIPILFWXSMYKGL-UHFFFAOYSA-N","2-acetyloxyethyl(trimethyl)azanium",0.2,"146.118103753","Acetylcholine"
2244,"C9H8O4","CC(=O)OC1=CC=CC=C1C(=O)O","CC(=O)OC1=CC=CC=C1C(=O)O","InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)","BSYNRYMUTXBXSQ-UHFFFAOYSA-N","2-acetyloxybenzoic acid",1.2,"180.04225873","Aspirin"
9215,"C13H9N","C1=CC=C2C(=C1)C=C3C=CC=CC3=N2","C1=CC=C2C(=C1)C=C3C=CC=CC3=N2","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","DZBUGLKDJFMEHC-UHFFFAOYSA-N","acridine",3.4,"179.073499291","Acridine"
190,"C5H5N5","C1=NC2=NC=NC(=C2N1)N","C1=NC2=NC=NC(=C2N1)N","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","GFFGJBXGBJISGV-UHFFFAOYSA-N","7H-purin-6-amine",-0.1,"135.05449518","Adenine"
60961,"C10H13N5O4","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N","C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","OIRDTQYFTABQOQ-KQYNXXCUSA-N","(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",-1.1,"267.09675391","Adenosine"
5139560,"C15H23N5O14P2","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N","InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)","PWJFNRJRHXWEPT-UHFFFAOYSA-N","[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3,4-trihydroxy-5-oxopentyl) hydrogen phosphate",-6.4,"559.07167442","[[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3,4-trihydroxy-5-oxopentyl) hydrogen phosphate"
2024,"C10H12N5O6P","C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N","C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N","InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)","KMYWVDDIPVNLME-UHFFFAOYSA-N","[4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol",-2.6,"329.05252012","Adenosine 2',3'-cyclic phosphate"
81690,"C12H18O5","COC1=CC=CC=C1OCC(CO)(CO)CO","COC1=CC=CC=C1OCC(CO)(CO)CO","InChI=1S/C12H18O5/c1-16-10-4-2-3-5-11(10)17-9-12(6-13,7-14)8-15/h2-5,13-15H,6-9H2,1H3","AAQFEENIXHFFDP-UHFFFAOYSA-N","2-(hydroxymethyl)-2-[(2-methoxyphenoxy)methyl]propane-1,3-diol",-0.3,"242.11542367","2-(Hydroxymethyl)-2-[(2-methoxyphenoxy)methyl]propane-1,3-diol"
6022,"C10H15N5O10P2","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N","C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","XTWYTFMLZFPYCI-KQYNXXCUSA-N","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",-4.6,"427.02941569","Adenosine-5'-diphosphate"
16218835,"C16H25N5O15P2","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N","C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N","InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16?/m1/s1","WFPZSXYXPSUOPY-KNOZMRQBSA-N","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate",-6.2,"589.08223910","Adenosine-5'-diphosphate D-glucose"
6083,"C10H14N5O7P","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N","C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","UDMBCSSLTHHNCD-KQYNXXCUSA-N","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.5,"347.06308480","Adenosine monophosphate"
5957,"C10H16N5O13P3","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N","C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","ZKHQWZAMYRWXGA-KQYNXXCUSA-N","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-5.7,"506.99574658","Adenosine-5'-triphosphate"
196,"C6H10O4","C(CCC(=O)O)CC(=O)O","C(CCC(=O)O)CC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","WNLRTRBMVRJNCN-UHFFFAOYSA-N","hexanedioic acid",0.1,"146.05790880","Adipic acid"
5497181,"C22H36O2","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O","CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O","InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-","TWSWSIQAPQLDBP-DOFZRALJSA-N","(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid",7.4,"332.271530387","Adrenic acid"
199,"C5H14N4","C(CCN=C(N)N)CN","C(CCN=C(N)N)CN","InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)","QYPPJABKJHAVHS-UHFFFAOYSA-N","2-(4-aminobutyl)guanidine",-1.5,"130.121846464","Agmatine"
65110,"C9H15N4O8P","C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N","C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N","InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1","NOTGFIUVDGNKRI-UUOKFMHZSA-N","[(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.8,"338.06275045","AICA ribonucleotide"
5839,"C21H28O5","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O","C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O","InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1","PQSUYGKTWSAVDQ-ZVIOFETBSA-N","(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde",1.1,"360.19367399","Aldosterone"
204,"C4H6N4O3","C1(C(=O)NC(=O)N1)NC(=O)N","C1(C(=O)NC(=O)N1)NC(=O)N","InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)","POJWUDADGALRAB-UHFFFAOYSA-N","(2,5-dioxoimidazolidin-4-yl)urea",-2.2,"158.04399007","Allantoin"
99289,"C4H9NO3","CC(C(C(=O)O)N)O","C[C@@H]([C@@H](C(=O)O)N)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","AYFVYJQAPQTCCC-HRFVKAFMSA-N","(2S,3S)-2-amino-3-hydroxybutanoic acid",-2.9,"119.058243149","L-Allothreonine"
206,"C6H12O6","C(C1C(C(C(C(O1)O)O)O)O)O","C(C1C(C(C(C(O1)O)O)O)O)O","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2","WQZGKKKJIJFFOK-UHFFFAOYSA-N","6-(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.6,"180.06338810","Hexose"
79025,"C6H12O6","C(C1C(C(C(C(O1)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1","WQZGKKKJIJFFOK-DVKNGEFBSA-N","(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.6,"180.06338810","alpha-D-glucose"
65533,"C6H13O9P","C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1","HXXFSFRBOHSIMQ-VFUOTHLCSA-N","[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate",-3.8,"260.02971899","alpha-D-glucose-1-phosphate"
51,"C5H6O5","C(CC(=O)O)C(=O)C(=O)O","C(CC(=O)O)C(=O)C(=O)O","InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)","KPGXRSRHYNQIFN-UHFFFAOYSA-N","2-oxopentanedioic acid",-0.9,"146.02152329","2-Oxoglutaric acid"
5280934,"C18H30O2","CCC=CCC=CCC=CCCCCCCCC(=O)O","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-","DTOSIQBPPRVQHS-PDBXOOCHSA-N","(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid",5.9,"278.224580195","Linolenic acid"
5283852,"C24H40O5","CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1","DKPMWHFRUGMUKF-GDYCBZMLSA-N","(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",3.9,"408.28757437","alpha-Muricholic acid"
926,"C21H28N7O14P2+","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N","InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1","BAWFJGJZGIEFAR-UHFFFAOYSA-O","[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",-5.9,"664.11694759","[[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate"
14985,"C29H50O2","CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C","CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C","InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1","GVJHHUAWPYXKBD-IEOSBIPESA-N","(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol",10.7,"430.381080833","Vitamin E"
5281600,"C30H18O10","C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O","C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O","InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H","YUSWMAULDXZHPY-UHFFFAOYSA-N","8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one",5,"538.08999677","Amentoflavone"
2181,"C10H14N2","C1CCNC(C1)C2=CN=CC=C2","C1CCNC(C1)C2=CN=CC=C2","InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2","MTXSIJUGVMTTMU-UHFFFAOYSA-N","3-piperidin-2-ylpyridine",1,"162.115698455","Anabasine"
6128,"C19H26O2","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C","C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","AEMFNILZOJDQLW-QAGGRKNESA-N","(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione",2.7,"286.193280068","Androstenedione"
3081372,"C62H89N17O14","CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N","CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N","InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1","ORWYRWWVDCYOMK-HBZPZAIKSA-N","(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid",-1.1,"1295.67749058","Angiotensin I"
172198,"C50H71N13O12","CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N","CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N","InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1","CZGUSIXMZVURDU-JZXHSEFVSA-N","(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid",-1.7,"1045.53451475","Angiotensin II"
6926,"C6H7NO3S","C1=CC=C(C(=C1)N)S(=O)(=O)O","C1=CC=C(C(=C1)N)S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","ZMCHBSMFKQYNKA-UHFFFAOYSA-N","2-aminobenzenesulfonic acid",0.4,"173.01466426","2-Aminobenzenesulfonic acid"
6362,"C3H7I","CC(C)I","CC(C)I","InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3","FMKOJHQHASLBPH-UHFFFAOYSA-N","2-iodopropane",2.3,"169.95925","2-Iodopropane"
8418,"C14H10","C1=CC=C2C=C3C=CC=CC3=CC2=C1","C1=CC=C2C=C3C=CC=CC3=CC2=C1","InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H","MWPLVEDNUUSJAV-UHFFFAOYSA-N","anthracene",4.4,"178.078250319","Anthracene"
227,"C7H7NO2","C1=CC=C(C(=C1)C(=O)O)N","C1=CC=C(C(=C1)C(=O)O)N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","2-aminobenzoic acid",1.2,"137.047678466","Anthranilic acid"
439255,"C5H12O5","C(C(C(C(CO)O)O)O)O","C([C@@H](C([C@H](CO)O)O)O)O","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1","HEBKCHPVOIAQTA-IMJSIDKUSA-N","(2S,4S)-pentane-1,2,3,4,5-pentol",-2.5,"152.06847348","L-arabinitol"
444899,"C20H32O2","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O","CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","YZXBAPSDXZZRGB-DOFZRALJSA-N","(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid",6.3,"304.240230259","Arachidonic acid"
119258,"C21H22O11","CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O","C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O","InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1","ZROGCCBNZBKLEL-MPRHSVQHSA-N","(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one",0.4,"450.11621151","Astilbin"
2256,"C8H14ClN5","CCNC1=NC(=NC(=N1)Cl)NC(C)C","CCNC1=NC(=NC(=N1)Cl)NC(C)C","InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)","MXWJVTOOROXGIU-UHFFFAOYSA-N","6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine",2.6,"215.0937732","Atrazine"
2266,"C9H16O4","C(CCCC(=O)O)CCCC(=O)O","C(CCCC(=O)O)CCCC(=O)O","InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)","BDJRBEYXGGNYIS-UHFFFAOYSA-N","nonanedioic acid",1.6,"188.10485899","Azelaic acid"
246164,"C21H36O5","CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O)O","C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O)O","InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1","FFPUNPBUZDTHJI-ZFOKFBPFSA-N","(3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol",2.1,"368.25627424","Beta-Cortol"
104987,"C20H12","C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C5C4=C3C=C5","C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C5C4=C3C=C5","InChI=1S/C20H12/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-12H","OSKRAISUPBTHCP-UHFFFAOYSA-N","benzo[j]aceanthrylene",6.2,"252.093900383","Benz(j)aceanthrylene"
6697,"C17H10O","C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O","C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O","InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H","HUKPVYBUJRAUAG-UHFFFAOYSA-N","benzo[a]phenalen-7-one",4.3,"230.073164938","Benzanthrone"
2336,"C20H12","C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3","C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3","InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H","FMMWHPNWAFZXNH-UHFFFAOYSA-N","benzo[a]pyrene",6,"252.093900383","Benzo[a]pyrene"
9153,"C20H12","C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1","C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1","InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H","FTOVXSOBNPWTSH-UHFFFAOYSA-N","pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene",6.4,"252.093900383","Benzo[b]fluoranthene"
9117,"C22H12","C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2","C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2","InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H","GYFAGKUZYNFMBN-UHFFFAOYSA-N","hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene",6.6,"276.093900383","Benzo[ghi]perylene"
9158,"C20H12","C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1","C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1","InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H","HAXBIWFMXWRORI-UHFFFAOYSA-N","benzo[k]fluoranthene",6.4,"252.093900383","Benzo[k]fluoranthene"
441477,"C6H13NO5","C(C1C(C(C(C(O1)O)N)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1","MSWZFWKMSRAUBD-QZABAPFNSA-N","(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol",-2.8,"179.07937252","beta-D-Glucosamine"
441422,"C12H22O11","C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1","DLRVVLDZNNYCBX-LIZSDCNHSA-N","(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",-4.7,"342.11621151","Gentiobiose"
2526,"C3H9O6P","C(C(CO)OP(=O)(O)O)O","C(C(CO)OP(=O)(O)O)O","InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","DHCLVCXQIBBOPH-UHFFFAOYSA-N","1,3-dihydroxypropan-2-yl dihydrogen phosphate",-2.9,"172.01367500","beta-Glycerophosphoric acid"
5283853,"C24H40O5","CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1","DKPMWHFRUGMUKF-CRKPLTDNSA-N","(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",3.9,"408.28757437","beta-Muricholic acid"
5893,"C21H28N7O14P2+","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N","C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N","InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","BAWFJGJZGIEFAR-NNYOXOHSSA-O","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",-5.9,"664.11694759","Nicotinamide adenine dinucleotide"
15047,"C9H12N2O6","C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O","C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1","PTJWIQPHWPFNBW-GBNDHIKLSA-N","5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione",-2.8,"244.06953611","Pseudouridine"
248,"C5H12NO2+","C[N+](C)(C)CC(=O)O","C[N+](C)(C)CC(=O)O","InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1","KWIUHFFTVRNATP-UHFFFAOYSA-O","carboxymethyl(trimethyl)azanium",-0.1,"118.086803626","Trimethyl glycine"
5353439,"C33H34N4O6","CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O","CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O","InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15-","RCNSAJSGRJSBKK-YKSNQIBWSA-N","3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid",2.5,"582.24783482","Biliverdine"
5280373,"C16H12O5","COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O","COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","WUADCCWRTIWANL-UHFFFAOYSA-N","5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one",3,"284.06847348","biochanin A"
8343,"C24H38O4","CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC","CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC","InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3","BJQHLKABXJIVAM-UHFFFAOYSA-N","bis(2-ethylhexyl) benzene-1,2-dicarboxylate",7.4,"390.27700969","Bis(2-ethylhexyl) phthalate"
5280581,"C20H34O2","CCCCCC=CCC=CCC=CCCCCCCC(=O)O","CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O","InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-","HOBAELRKJCKHQD-QNEBEIHSSA-N","(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid",7.2,"306.255880323","Dihomo-gamma-linolenic acid"
439201,"C50H73N15O11","C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O","C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O","InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1","QXZGBUJJYSLZLT-FDISYFBBSA-N","(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid",-4.8,"1059.56139820","Bradykinin"
44584335,"C35H69NO3","CCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O","CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O","InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1","ICWGMOFDULMCFL-QKSCFGQVSA-N","N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide",13.4,"551.52774506","N-Heptadecanoylsphingosine"
123591,"C60","C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23","C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23","InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59","XMWRBQBLMFGWIX-UHFFFAOYSA-N","(C60-Ih)[5,6]fullerene",16.4,"720","Buckminsterfullerene"
689043,"C9H8O4","C1=CC(=C(C=C1C=CC(=O)O)O)O","C1=CC(=C(C=C1/C=C/C(=O)O)O)O","InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+","QAIPRVGONGVQAS-DUXPYHPUSA-N","(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",1.2,"180.04225873","Caffeic acid"
2519,"C8H10N4O2","CN1C=NC2=C1C(=O)N(C(=O)N2C)C","CN1C=NC2=C1C(=O)N(C(=O)N2C)C","InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3","RYYVLZVUVIJVGH-UHFFFAOYSA-N","1,3,7-trimethylpurine-2,6-dione",-0.1,"194.08037557","Caffeine"
6613,"C9H17NO5","CC(C)(CO)C(C(=O)NCCC(=O)O)O","CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O","InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1","GHOKWGTUZJEAQD-ZETCQYMHSA-N","3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid",-1.1,"219.11067264","Pantothenic acid"
6616,"C10H16","CC1(C2CCC(C2)C1=C)C","CC1(C2CCC(C2)C1=C)C","InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3","CRPUJAZIXJMDBK-UHFFFAOYSA-N","2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane",3.3,"136.125200510","Camphene"
2537,"C10H16O","CC1(C2CCC1(C(=O)C2)C)C","CC1(C2CCC1(C(=O)C2)C)C","InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3","DSSYKIVIOFKYAU-UHFFFAOYSA-N","1,7,7-trimethylbicyclo[2.2.1]heptan-2-one",2.2,"152.120115130","Camphor"
5311387,"C22H36O3","CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O","CCCCC[C@@H](/C=C/[C@H]1CC2CC(C2)[C@@H]1C/C=C\CCCC(=O)O)O","InChI=1S/C22H36O3/c1-2-3-6-9-20(23)13-12-18-14-17-15-19(16-17)21(18)10-7-4-5-8-11-22(24)25/h4,7,12-13,17-21,23H,2-3,5-6,8-11,14-16H2,1H3,(H,24,25)/b7-4-,13-12+/t17?,18-,19?,20-,21+/m0/s1","ZIWNJZLXPXFNGN-GXTQQWMXSA-N","(Z)-7-[(2S,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid",5.5,"348.26644501","Carbocyclic thromboxane A2"
167760,"C23H46NO4+","CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C","CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C","InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1/t21-/m1/s1","XOMRRQXKHMYMOC-OAQYLSRUSA-O","[(2R)-3-carboxy-2-hexadecanoyloxypropyl]-trimethylazanium",7.1,"400.34268395","L-Palmitoyloxycarnitine"
46907934,"C25H48NO4+","CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C","CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C","InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/p+1/b13-12-/t23-/m1/s1","IPOLTUVFXFHAHI-WHIOSMTNSA-O","[(2R)-3-carboxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-trimethylazanium",7.2,"426.35833401","[(2R)-3-carboxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-trimethylazanium"
439224,"C9H14N4O3","C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN","C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN","InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1","CQOVPNPJLQNMDC-ZETCQYMHSA-N","(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid",-4,"226.10659032","Carnosine"
9064,"C15H14O6","C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O","C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O","InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1","PFTAWBLQPZVEMU-DZGCQCFKSA-N","(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol",0.4,"290.07903816","Cianidanol"
10712,"C12H22O11","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1","GUBGYTABKSRVRQ-QRZGKKJRSA-N","(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",-4.7,"342.11621151","D-(+)-Cellobiose"
52940142,"C30H52O26","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)O)O)O)O","InChI=1S/C30H52O26/c31-1-7(37)13(39)23(8(38)2-32)53-28-20(46)16(42)25(10(4-34)50-28)55-30-22(48)18(44)26(12(6-36)52-30)56-29-21(47)17(43)24(11(5-35)51-29)54-27-19(45)15(41)14(40)9(3-33)49-27/h1,7-30,32-48H,2-6H2/t7-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-/m0/s1","FJCUPROCOFFUSR-YIQJLYQHSA-N","(2R,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal",-11.5,"828.27468176","D-Cellopentaose"
221493,"C24H40O5","CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1","BHQCQFFYRZLCQQ-OELDTZBJSA-N","(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",3.6,"408.28757437","Cholic acid"
246520,"C43H76O2","CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C","CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C","InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1","BBJQPKLGPMQWBU-JADYGXMDSA-N","[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate",16.4,"624.58453166","Cholesteryl palmitate"
305,"C5H14NO+","C[N+](C)(C)CCO","C[N+](C)(C)CCO","InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1","OEYIOHPDSNJKLS-UHFFFAOYSA-N","2-hydroxyethyl(trimethyl)azanium",-0.4,"104.107539070","Choline"
9171,"C18H12","C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43","C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43","InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H","WDECIBYCCFPHNR-UHFFFAOYSA-N","chrysene",5.7,"228.093900383","Chrysene"
444539,"C9H8O2","C1=CC=C(C=C1)C=CC(=O)O","C1=CC=C(C=C1)/C=C/C(=O)O","InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+","WBYWAXJHAXSJNI-VOTSOKGWSA-N","(E)-3-phenylprop-2-enoic acid",2.1,"148.052429494","Cinnamic acid"
440014,"C5H9NO3","C1C(CNC1C(=O)O)O","C1[C@H](CN[C@H]1C(=O)O)O","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1","PMMYEEVYMWASQN-QWWZWVQMSA-N","(2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid",-3.3,"131.058243149","cis-4-Hydroxy-D-proline"
6429511,"C9H12O6","COC(=O)CC=C(C(=O)OC)C(=O)OC","COC(=O)CC=C(C(=O)OC)C(=O)OC","InChI=1S/C9H12O6/c1-13-7(10)5-4-6(8(11)14-2)9(12)15-3/h4H,5H2,1-3H3","GNFDSUXUHQEDHK-UHFFFAOYSA-N","trimethyl prop-1-ene-1,1,3-tricarboxylate",0.4,"216.06338810","2-Methoxycarbonyl-pent-2-enedioic acid dimethyl ester"
5282768,"C20H38O2","CCCCCCCCC=CCCCCCCCCCC(=O)O","CCCCCCCC/C=C\CCCCCCCCCC(=O)O","InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-","BITHHVVYSMSWAG-KTKRTIGZSA-N","(Z)-icos-11-enoic acid",7.6,"310.287180451","cis-11-Eicosenoic acid"
13805,"C14H27N4O11P2+","C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O","C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O","InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1","RZZPDXZPRHQOCG-OJAKKHQRSA-O","2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",-3.9,"489.11515669","CDP-choline"
1081,"C5H8O5","CC(CC(=O)O)(C(=O)O)O","CC(CC(=O)O)(C(=O)O)O","InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)","XFTRTWQBIOMVPK-UHFFFAOYSA-N","2-hydroxy-2-methylbutanedioic acid",-0.9,"148.03717335","Citramalic acid"
311,"C6H8O7","C(C(=O)O)C(CC(=O)O)(C(=O)O)O","C(C(=O)O)C(CC(=O)O)(C(=O)O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","KRKNYBCHXYNGOX-UHFFFAOYSA-N","2-hydroxypropane-1,2,3-tricarboxylic acid",-1.7,"192.02700259","Citric acid"
9750,"C6H13N3O3","C(CC(C(=O)O)N)CNC(=O)N","C(C[C@@H](C(=O)O)N)CNC(=O)N","InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1","RHGKLRLOHDJJDR-BYPYZUCNSA-N","(2S)-2-amino-5-(carbamoylamino)pentanoic acid",-4.3,"175.09569129","Citrulline"
84029,"C38H69NO13","CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O","CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O","InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1","AGOYDEPGAOXOCK-KCBOHYOISA-N","(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",3.2,"747.47689126","Clarithromycin"
271338,"C50H102","CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC","InChI=1S/C50H102/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-50(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50H,4-49H2,1-3H3","DAQUEPISOMDKQG-UHFFFAOYSA-N","17-hexadecyltetratriacontane",27,"702.79815325","17-n-Hexadecyltetratriacontane"
5281915,"C59H90O4","CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C","CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C","InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+","ACTIUHUUMQJHFO-UPTCCGCDSA-N","2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione",19.4,"862.68391135","Coenzyme Q10"
9115,"C24H12","C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7","C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N","coronene",7.2,"300.093900383","Coronene"
440707,"C21H30O4","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C","C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C","InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1","WHBHBVVOGNECLV-OBQKJFGGSA-N","(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one",2.5,"346.21440943","Cortodoxone"
5753,"C21H30O4","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O","C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O","InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1","OMFXVFTZEKFJBZ-HJTSIMOOSA-N","(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",1.9,"346.21440943","Corticosterone"
5754,"C21H30O5","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O","C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1","JYGXADMDTFJGBT-VWUMJDOOSA-N","(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one",1.6,"362.20932405","Hydrocortisone"
5744,"C23H32O6","CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O","CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O","InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1","ALEXXDVDDISNDU-JZYPGELDSA-N","[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",2.2,"404.21988874","Hydrocortisone acetate"
222786,"C21H28O5","CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C","C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1","MFYSYFVPBJMHGN-ZPOLXVRWSA-N","(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione",1.5,"360.19367399","Cortisone"
586,"C4H9N3O2","CN(CC(=O)O)C(=N)N","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","CVSVTCORWBXHQV-UHFFFAOYSA-N","2-[carbamimidoyl(methyl)amino]acetic acid",-1.2,"131.069476538","Creatine"
588,"C4H7N3O","CN1CC(=O)N=C1N","CN1CC(=O)N=C1N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","DDRJAANPRJIHGJ-UHFFFAOYSA-N","2-amino-3-methyl-4H-imidazol-5-one",-1.8,"113.058911855","Creatinine"
128861,"C15H11O6+","C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O","C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O","InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1","VEVZSMAEJFVWIL-UHFFFAOYSA-O","2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol",NA,"287.05556307","Cyanidin"
6076,"C10H12N5O6P","C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O","C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O","InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","IVOMOUWHDPKRLL-KQYNXXCUSA-N","(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",-2.6,"329.05252012","Cyclic AMP"
135398570,"C10H12N5O7P","C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O","C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O","InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1","ZOOGRGPOEVQQDX-UUOKFMHZSA-N","9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one",-3.4,"345.04743474","Cyclic guanosine monophosphate"
72886,"C3H7NO5S","C(C(C(=O)O)N)S(=O)(=O)O","C([C@@H](C(=O)O)N)S(=O)(=O)O","InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1","XVOYSCVBGLVSOL-REOHCLBHSA-N","(2R)-2-amino-3-sulfopropanoic acid",-4.5,"169.00449350","L-Cysteic acid"
6175,"C9H13N3O5","C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O","C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","UHDGCWIWMRVCDJ-XVFCMESISA-N","4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",-2.1,"243.08552052","Cytidine"
6132,"C9H15N3O11P2","C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O","C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O","InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","ZWIADYZPOWUWEW-XVFCMESISA-N","[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",-4.5,"403.01818230","Cytidine-5'-diphosphate"
123727,"C11H20N4O11P2","C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCN)O)O","C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O","InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1","WVIMUEUQJFPNDK-PEBGCTIMSA-N","[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",-7.2,"446.06038146","CDP-ethanolamine"
417654,"C9H12N3O7P","C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O","C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O","InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)","NMPZCCZXCOMSDQ-UHFFFAOYSA-N","4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2-one",-3.3,"305.04128673","4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2(1H)-one"
66535,"C9H14N3O8P","C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O","C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","UOOOPKANIPLQPU-XVFCMESISA-N","[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate",-3.8,"323.05185141","Cytidine 3'-monophosphate"
6131,"C9H14N3O8P","C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O","C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","IERHLVCPSMICTF-XVFCMESISA-N","[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.4,"323.05185141","Cytidine-5'-monophosphate"
6176,"C9H16N3O14P3","C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","PCDQPRRSZKQHHS-XVFCMESISA-N","[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-5.6,"482.98451319","Cytidine-5'-triphosphate"
439170,"C42H54N8O6S2","CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N","CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N","InChI=1S/C42H54N8O6S2/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7/h13-16,23-24,27-28,49-50H,9-12,17-18,43-44H2,1-8H3,(H,45,55)(H,46,56)(H,51,52)(H,53,54)","LXLMBDDVKYWIHC-UHFFFAOYSA-N","3-[8,13-bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid",-2.9,"830.36077382","3-[8,13-Bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid"
597,"C4H5N3O","C1=C(NC(=O)N=C1)N","C1=C(NC(=O)N=C1)N","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","OPTASPLRGRRNAP-UHFFFAOYSA-N","6-amino-1H-pyrimidin-2-one",-1.7,"111.043261792","Cytosine"
439183,"C3H7O7P","C(C(C(=O)O)O)OP(=O)(O)O","C([C@H](C(=O)O)O)OP(=O)(O)O","InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1","OSJPPGNTCRNQQC-UWTATZPHSA-N","(2R)-2-hydroxy-3-phosphonooxypropanoic acid",-2.6,"185.99293956","3-Phosphoglyceric acid"
6902,"C5H10O5","C1C(C(C(C(O1)O)O)O)O","C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1","SRBFZHDQGSBBOR-ZRMNMSDTSA-N","(3S,4R,5R)-oxane-2,3,4,5-tetrol",-2.5,"150.05282342","D-arabinopyranose"
5779,"C5H10O5","C(C1C(C(C(O1)O)O)O)O","C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O","InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1","HMFHBZSHGGEWLO-SOOFDHNKSA-N","(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol",-2,"150.05282342","D-ribofuranose"
439655,"C4H6O6","C(C(C(=O)O)O)(C(=O)O)O","[C@H]([C@@H](C(=O)O)O)(C(=O)O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1","FEWJPZIEWOKRBE-LWMBPPNESA-N","(2S,3S)-2,3-dihydroxybutanedioic acid",-1.9,"150.01643791","d-Tartaric acid"
439278,"C3H7O7P","C(C(C(=O)O)OP(=O)(O)O)O","C([C@H](C(=O)O)OP(=O)(O)O)O","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1","GXIURPTVHJPJLF-UWTATZPHSA-N","(2R)-3-hydroxy-2-phosphonooxypropanoic acid",-2.6,"185.99293956","2-Phospho-D-Glyceric Acid"
7027,"C6H10O6","C(C1C(C(C(C(=O)O1)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O","InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1","PHOQVHQSTUBQQK-SQOUGZDYSA-N","(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one",-2,"178.04773803","Gluconolactone"
439213,"C6H13NO5","C(C1C(C(C(C(O1)O)N)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","MSWZFWKMSRAUBD-IVMDWMLBSA-N","(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol",-2.8,"179.07937252","D-Glucosamine"
64689,"C6H12O6","C(C1C(C(C(C(O1)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1","WQZGKKKJIJFFOK-VFUOTHLCSA-N","(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.6,"180.06338810","beta-D-Glucose"
92824,"C4H6O5","C(C(C(=O)O)O)C(=O)O","C([C@H](C(=O)O)O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1","BJEPYKJPYRNKOW-UWTATZPHSA-N","(2R)-2-hydroxybutanedioic acid",-1.3,"134.02152329","D-malate"
439186,"C12H22O11","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1","GUBGYTABKSRVRQ-PICCSMPSSA-N","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",-4.7,"342.11621151","D-(+)-Maltose"
181526,"C12H22O11","C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1","DKXNBNKWCZZMJT-WUJBLJFYSA-N","(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal",-5,"342.11621151","(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal"
126963633,"C18H32O16","C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O","InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-,15+,16-,17-,18+/m1/s1","QWIZNVHXZXRPDR-PSGWOVAFSA-N","(2R,3S,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-5.8,"504.16903493","(2R,3S,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
439242,"C18H32O16","C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O","C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O","InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1","MUPFEKGTMRGPLJ-ZQSKZDJDSA-N","(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",-5.8,"504.16903493","Raffinose"
7427,"C12H22O11","C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1","HDTRYLNUVZCQOY-LIZSDCNHSA-N","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol",-4.2,"342.11621151","Trehalose"
5460935,"C12H22O11","C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O","InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1","RULSWEULPANCDV-PIXUTMIVSA-N","(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one",-4.8,"342.11621151","Turanose"
135191,"C5H10O5","C1C(C(C(C(O1)O)O)O)O","C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1","SRBFZHDQGSBBOR-IOVATXLUSA-N","(3R,4S,5R)-oxane-2,3,4,5-tetrol",-2.5,"150.05282342","D-Xylose"
94206,"C6H13NO2","CCC(C)C(C(=O)O)N","CC[C@H](C)[C@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1","AGPKZVBTJJNPAG-CRCLSJGQSA-N","(2R,3S)-2-amino-3-methylpentanoic acid",-1.7,"131.094628657","D-Alloisoleucine"
83887,"C4H7NO4","C(C(C(=O)O)N)C(=O)O","C([C@H](C(=O)O)N)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1","CKLJMWTZIZZHCS-UWTATZPHSA-N","(2R)-2-aminobutanedioic acid",-2.8,"133.03750770","D-Aspartic acid"
171548,"C10H16N2O3S","C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2","C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2","InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1","YBJHBAHKTGYVGT-ZKWXMUAHSA-N","5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid",0.3,"244.08816355","Biotin"
643,"C10H18N2O3","CC1C(NC(=O)N1)CCCCCC(=O)O","CC1C(NC(=O)N1)CCCCCC(=O)O","InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)","AUTOLBMXDDTRRT-UHFFFAOYSA-N","6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid",0.8,"214.13174244","Desthiobiotin"
697,"C4H9O7P","C(C(C(C=O)O)O)OP(=O)(O)O","C(C(C(C=O)O)O)OP(=O)(O)O","InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)","NGHMDNPXVRFFGS-UHFFFAOYSA-N","(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate",-3.3,"200.00858962","D-Erythrose-4-phosphate sodium salt"
69507,"C6H13O9P","C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O","C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1","GSXOAOHZAIYLCY-HSUXUTPPSA-N","[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate",-4.3,"260.02971899","Fructose-6-phosphate"
10690,"C6H12O7","C(C(C(C(C(C(=O)O)O)O)O)O)O","C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","RGHNJXZEOKUKBD-SQOUGZDYSA-N","(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid",-3.4,"196.05830272","Gluconic acid"
440997,"C6H14NO8P","C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O","C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O","InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1","XHMJOUIAFHJHBW-IVMDWMLBSA-N","[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate",-6.8,"259.04570340","D-glucosamine 6-phosphate"
5958,"C6H13O9P","C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1","NBSCHQHZLSJFNQ-GASJEMHNSA-N","[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate",-4.2,"260.02971899","Glucose 6-phosphate"
208,"C6H13O9P","C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)","NBSCHQHZLSJFNQ-UHFFFAOYSA-N","(3,4,5,6-tetrahydroxyoxan-2-yl)methyl dihydrogen phosphate",-4.2,"260.02971899","6-o-Phosphonohexopyranose"
98867,"C8H7NO4","COC1=CC=CC(=C1[N+](=O)[O-])C=O","COC1=CC=CC(=C1[N+](=O)[O-])C=O","InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3","GDTUACILWWLIJF-UHFFFAOYSA-N","3-methoxy-2-nitrobenzaldehyde",1,"181.03750770","3-Methoxy-2-nitrobenzaldehyde"
5280570,"C24H47NO7","CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O","CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1","HHJTWTPUPVQKNA-JIAPQYILSA-N","(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",3.7,"461.33525284","D-Glucosylsphingosine"
65041,"C6H10O7","C(=O)C(C(C(C(C(=O)O)O)O)O)O","C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1","IAJILQKETJEXLJ-QTBDOELSSA-N","(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid",-2.6,"194.04265265","(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid"
92283,"C6H8O6","C(=O)C(C1C(C(C(=O)O1)O)O)O","C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1","UYUXSRADSPPKRZ-SKNVOMKLSA-N","(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde",-1.8,"176.03208797","Glucuronolactone"
752,"C3H6O4","C(C(C(=O)O)O)O","C(C(C(=O)O)O)O","InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)","RBNPOMFGQQGHHO-UHFFFAOYSA-N","2,3-dihydroxypropanoic acid",-1.5,"106.02660867","Glyceric acid"
76551,"C6H13NO2","CCC(C)C(C(=O)O)N","CC[C@@H](C)[C@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1","AGPKZVBTJJNPAG-RFZPGFLSSA-N","(2R,3R)-2-amino-3-methylpentanoic acid",-1.7,"131.094628657","D-Isoleucine"
439524,"C6H13NO2","CC(C)CC(C(=O)O)N","CC(C)C[C@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1","ROHFNLRQFUQHCH-RXMQYKEDSA-N","(2R)-2-amino-4-methylpentanoic acid",-1.5,"131.094628657","D-Leucine"
6255,"C12H22O11","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1","GUBGYTABKSRVRQ-QUYVBRFLSA-N","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",-4.7,"342.11621151","Maltose"
123961,"C6H13NO5","C(C(C(C(C(C=O)N)O)O)O)O","C([C@H]([C@H]([C@@H]([C@@H](C=O)N)O)O)O)O","InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1","FZHXIRIBWMQPQF-KVTDHHQDSA-N","(2S,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal",-3.7,"179.07937252","2-Amino-2-deoxymannose"
71082,"C5H12N2O2","C(CC(C(=O)O)N)CN","C(C[C@H](C(=O)O)N)CN","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1","AHLPHDHHMVZTML-SCSAIBSYSA-N","(2R)-2,5-diaminopentanoic acid",-4.4,"132.089877630","D-ornithine"
230,"C5H11O8P","C(C(C(C(C=O)O)O)O)OP(=O)(O)O","C(C(C(C(C=O)O)O)O)OP(=O)(O)O","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)","PPQRONHOSHZGFQ-UHFFFAOYSA-N","(2,3,4-trihydroxy-5-oxopentyl) dihydrogen phosphate",-3.4,"230.01915430","(Rel)-D-Ribose 5-phosphate"
439167,"C5H11O8P","C(C1C(C(C(O1)O)O)O)OP(=O)(O)O","C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O","InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1","KTVPXOYAKDPRHY-SOOFDHNKSA-N","[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.6,"230.01915430","D-ribofuranose 5-phosphate"
439184,"C5H11O8P","C(C(C(C(=O)CO)O)O)OP(=O)(O)O","C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1","FNZLKVNUWIIPSJ-UHNVWZDZSA-N","[(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate",-3.7,"230.01915430","D-Ribulose 5-phosphate"
441483,"C7H14O7","C(C1C(C(C(C(O1)(CO)O)O)O)O)O","C([C@@H]1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)O","InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1","HAIWUXASLYEWLM-BNWJMWRWSA-N","(2R,3S,4R,5S,6R)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.9,"210.07395278","beta-D-Sedoheptulopyranose"
6950340,"C6H13NO2","CC(C)(C)C(C(=O)O)N","CC(C)(C)[C@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1","NPDBDJFLKKQMCM-BYPYZUCNSA-N","(2R)-2-amino-3,3-dimethylbutanoic acid",-1.8,"131.094628657","D-tert-Leucine"
9060,"C11H12N2O2","C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N","C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1","QIVBCDIJIAJPQS-SECBINFHSA-N","(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid",-1.1,"204.089877630","D-Tryptophan"
441187,"C5H11O8P","C(C(C(C(C=O)O)O)O)OP(=O)(O)O","C([C@H]([C@@H]([C@H](C=O)O)O)O)OP(=O)(O)O","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1","PPQRONHOSHZGFQ-VPENINKCSA-N","[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate",-3.4,"230.01915430","D-xylose 5-phosphate"
439204,"C5H10O5","C1C(C(C(O1)(CO)O)O)O","C1[C@H]([C@@H](C(O1)(CO)O)O)O","InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1","LQXVFWRQNMEDEE-OVEKKEMJSA-N","(3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol",-2.2,"150.05282342","(3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol"
118797458,"C27H46O","CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C","[2H]C([2H])([2H])C([2H])(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C([2H])([2H])[2H]","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/i1D3,2D3,18D","HVYWMOMLDIMFJA-KOYUMYJKSA-N","10,13-dimethyl-17-[6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",8.7,"393.398803308","10,13-dimethyl-17-[6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
5281708,"C15H10O4","C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O","C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O","InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H","ZQSIJRDFPHDXIC-UHFFFAOYSA-N","7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one",2.5,"254.05790880","Daidzein"
16129629,"C72H101N17O26","CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C","CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C","InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35?,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1","DOAKLVKFURWEDJ-OFNKPWESSA-N","(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid",-5.1,"1619.71036639","Daptomycin"
14410,"C12Br10O","C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br","InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22","WHHGLZMJPXIBIX-UHFFFAOYSA-N","1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene",10.4,"959.16804","Decabromodiphenyl oxide"
16318,"C12Cl10","C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl","C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl","InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16","ONXPZLFXDMAPRO-UHFFFAOYSA-N","1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene",8.3,"497.682627","Decachlorobiphenyl"
440667,"C6H6O6","C(C(C1C(=O)C(=O)C(=O)O1)O)O","C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O","InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1","SBJKKFFYIZUCET-JLAZNSOCSA-N","(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione",-1,"174.01643791","Dehydroascorbic acid"
128853,"C15H11O7+","C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O","C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O","InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1","JKHRCGUTYDNCLE-UHFFFAOYSA-O","2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol",NA,"303.05047769","3,3',4',5,5',7-Hexahydroxyflavylium"
13730,"C10H13N5O3","C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O","C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O","InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1","OLXZPDWKRNYJJZ-RRKCRQDMSA-N","(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol",-0.5,"251.10183929","2'-Deoxyadenosine"
15993,"C10H16N5O12P3","C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1","SUYVUBYJARFZHO-RRKCRQDMSA-N","[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-4.4,"491.00083196","2'-Deoxyadenosine 5'-triphosphate"
134,"C7H16NO2+","C[N+](C)(C)CCCC(=O)O","C[N+](C)(C)CCCC(=O)O","InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1","JHPNVNIEXXLNTR-UHFFFAOYSA-O","3-carboxypropyl(trimethyl)azanium",0.1,"146.118103753","4-Trimethylammoniobutanoate"
222528,"C24H40O4","CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1","KXGVEGMKQFWNSR-LLQZFEROSA-N","(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",4.9,"392.29265975","Deoxycholic acid"
5952,"C23H32O4","CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C","CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C","InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1","VPGRYOFKCNULNK-ACXQXYJUSA-N","[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",3.1,"372.23005950","Deoxycorticosterone acetate"
13711,"C9H13N3O4","C1C(C(OC1N2C=CC(=NC2=O)N)CO)O","C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O","InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1","CKTSBUTUHBMZGZ-SHYZEUOFSA-N","4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",-1.8,"227.09060590","2'-Deoxycytidine"
150855,"C9H15N3O10P2","C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O","InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","FTDHDKPUHBLBTL-SHYZEUOFSA-N","[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",-4.5,"387.02326768","Deoxycytidine diphosphate"
135398592,"C10H13N5O4","C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O","C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O","InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1","YKBGVTZYEHREMT-KVQBGUIXSA-N","2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",-0.9,"267.09675391","2'-Deoxyguanosine"
441475,"C5H10O4","C1C(C(COC1O)O)O","C1[C@@H]([C@@H](CO[C@@H]1O)O)O","InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1","ZVQAVWAHRUNNPG-LMVFSUKVSA-N","(2S,4S,5R)-oxane-2,4,5-triol",-1.5,"134.05790880","2-Deoxy-alpha-D-ribopyranose"
443210,"C16H26N2O16P2","CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O","CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O","InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1","YSYKRGRSMLTJNL-URARBOGNSA-N","[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate",-5.5,"564.07575674","2'Deoxy-thymidine-5'-diphospho-alpha-D-glucose"
13712,"C9H12N2O5","C1C(C(OC1N2C=CC(=O)NC2=O)CO)O","C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O","InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1","MXHRCPNRJAMMIM-SHYZEUOFSA-N","1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",-1.6,"228.07462149","2'-Deoxyuridine"
65063,"C9H13N2O8P","C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O","InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","JSRLJPSBLDHEIO-SHYZEUOFSA-N","[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.3,"308.04095237","2'-Deoxyuridine 5'-monophosphate"
65070,"C9H15N2O14P3","C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","AHCYMLUZIRLXAA-SHYZEUOFSA-N","[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-5.5,"467.97361415","Deoxyuridine triphosphate"
9108,"C24H14","C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=CC=CC=C56)C=C3","C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=CC=CC=C56)C=C3","InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H","RXUSYFJGDZFVND-UHFFFAOYSA-N","hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene",7,"302.109550447","Dibenzo(A,H)pyrene"
3030,"C8H6Cl2O3","COC1=C(C=CC(=C1C(=O)O)Cl)Cl","COC1=C(C=CC(=C1C(=O)O)Cl)Cl","InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)","IWEDIXLBFLAXBO-UHFFFAOYSA-N","3,6-dichloro-2-methoxybenzoic acid",2.2,"219.9693994","Dicamba"
8113,"C4H11NO2","C(CO)NCCO","C(CO)NCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","ZBCBWPMODOFKDW-UHFFFAOYSA-N","2-(2-hydroxyethylamino)ethanol",-1.4,"105.078978594","Diethanolamine"
6781,"C12H14O4","CCOC(=O)C1=CC=CC=C1C(=O)OCC","CCOC(=O)C1=CC=CC=C1C(=O)OCC","InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","FLKPEMZONWLCSK-UHFFFAOYSA-N","diethyl benzene-1,2-dicarboxylate",2.5,"222.08920892","Diethyl phthalate"
135398687,"C9H13N5O3","CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O","C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O","InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1","FEMXZDUTFRTWPE-DZSWIPIPSA-N","2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one",-2.2,"239.10183929","Dihydrobiopterin"
135398604,"C19H21N7O6","C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O","C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1","OZRNSSUDZOLUSN-LBPRGKRZSA-N","(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid",-0.9,"443.15533142","Dihydrofolic acid"
668,"C3H7O6P","C(C(=O)COP(=O)(O)O)O","C(C(=O)COP(=O)(O)O)O","InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)","GNGACRATGGDKBX-UHFFFAOYSA-N","(3-hydroxy-2-oxopropyl) dihydrogen phosphate",-2.5,"169.99802494","Dihydroxyacetone phosphate"
65109,"C37H74NO8P","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC","InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)","SLKDGVPOSSLUAI-UHFFFAOYSA-N","[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate",10.3,"691.51520532","1,2-Dihexadecanoyl-rac-glycero-3-phosphoethanolamine"
644078,"C35H68O5","CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC","InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1","JEJLGIQLPYYGEE-XIFFEERXSA-N","[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate",14,"568.50667527","1,2-Dipalmitoyl-sn-glycerol"
3120,"C9H10Cl2N2O","CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl","CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl","InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)","XMTQQYYKAHVGBJ-UHFFFAOYSA-N","3-(3,4-dichlorophenyl)-1,1-dimethylurea",2.7,"232.0170183","Diuron"
441,"C4H8O3","CC(CC(=O)O)O","CC(CC(=O)O)O","InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)","WHBMMWSBFZVSSR-UHFFFAOYSA-N","3-hydroxybutanoic acid",-0.5,"104.047344113","3-Hydroxybutyric acid"
834,"C7H14N2O4S","C(CSCC(C(=O)O)N)C(C(=O)O)N","C(CSCC(C(=O)O)N)C(C(=O)O)N","InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)","ILRYLPWNYFXEMH-UHFFFAOYSA-N","2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid",-6,"222.06742811","Cystathionine"
846,"C10H12N2O3","C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N","C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N","InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)","YGPSJZOEDVAXAB-UHFFFAOYSA-N","2-amino-4-(2-aminophenyl)-4-oxobutanoic acid",-2.2,"208.08479225","Kynurenine"
857,"C6H13NO2","CC(C)CC(C(=O)O)N","CC(C)CC(C(=O)O)N","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","ROHFNLRQFUQHCH-UHFFFAOYSA-N","2-amino-4-methylpentanoic acid",-1.5,"131.094628657","DL-Leucine"
849,"C6H11NO2","C1CCNC(C1)C(=O)O","C1CCNC(C1)C(=O)O","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","HXEACLLIILLPRG-UHFFFAOYSA-N","piperidine-2-carboxylic acid",-2.3,"129.078978594","Pipecolic acid"
445580,"C22H32O2","CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O","CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O","InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-","MBMBGCFOFBJSGT-KUBAVDMBSA-N","(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid",6.2,"328.240230259","Docosahexaenoic acid"
681,"C8H11NO2","C1=CC(=C(C=C1CCN)O)O","C1=CC(=C(C=C1CCN)O)O","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2","VYFYYTLLBUKUHU-UHFFFAOYSA-N","4-(2-aminoethyl)benzene-1,2-diol",-1,"153.078978594","Dopamine"
6439848,"C20H36O2","CCCCCC=CCC=CCCCCCCCCCC(=O)O","CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O","InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-","XSXIVVZCUAHUJO-HZJYTTRNSA-N","(11Z,14Z)-icosa-11,14-dienoic acid",7.9,"308.271530387","Eicosadienoic acid"
10467,"C20H40O2","CCCCCCCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCCCCCCC(=O)O","InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)","VKOBVWXKNCXXDE-UHFFFAOYSA-N","icosanoic acid",8.5,"312.302830514","Arachidic acid"
637517,"C18H34O2","CCCCCCCCC=CCCCCCCCC(=O)O","CCCCCCCC/C=C/CCCCCCCC(=O)O","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+","ZQPPMHVWECSIRJ-MDZDMXLPSA-N","(E)-octadec-9-enoic acid",6.5,"282.255880323","Elaidic acid"
3220,"C15H10O5","CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O","CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O","InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3","RHMXXJGYXNZAPX-UHFFFAOYSA-N","1,3,8-trihydroxy-6-methylanthracene-9,10-dione",2.7,"270.05282342","Emodin"
5816,"C9H13NO3","CNCC(C1=CC(=C(C=C1)O)O)O","CNC[C@@H](C1=CC(=C(C=C1)O)O)O","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","UCTWMZQNUQWSLP-VIFPVBQESA-N","4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol",-1.4,"183.08954328","Epinephrine"
440735,"C15H12O6","C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O","C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O","InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1","SBHXYTNGIZCORC-ZDUSSCGKSA-N","(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one",2,"288.06338810","Eriodictyol"
222285,"C4H10O4","C(C(C(CO)O)O)O","C([C@H]([C@H](CO)O)O)O","InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+","UNXHWFMMPAWVPI-ZXZARUISSA-N","(2S,3R)-butane-1,2,3,4-tetrol",-2.3,"122.05790880","Erythritol"
13067,"C12H13NO2","CCOC(=O)CC1=CNC2=CC=CC=C21","CCOC(=O)CC1=CNC2=CC=CC=C21","InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3","HUDBDWIQSIGUDI-UHFFFAOYSA-N","ethyl 2-(1H-indol-3-yl)acetate",2.1,"203.094628657","Ethyl 3-indoleacetate"
10465,"C17H34O2","CCCCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCCCC(=O)O","InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)","KEMQGTRYUADPNZ-UHFFFAOYSA-N","heptadecanoic acid",6.9,"270.255880323","Heptadecanoic acid"
12591,"C19H38O2","CCCCCCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCCCCCC(=O)O","InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)","ISYWECDDZWTKFF-UHFFFAOYSA-N","nonadecanoic acid",8,"298.287180451","Nonadecanoic acid"
445858,"C10H10O4","COC1=C(C=CC(=C1)C=CC(=O)O)O","COC1=C(C=CC(=C1)/C=C/C(=O)O)O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","KSEBMYQBYZTDHS-HWKANZROSA-N","(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid",1.5,"194.05790880","Ferulic acid"
643975,"C27H33N9O15P2","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O","InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1","VWWQXMAJTJZDQX-UYBVJOGSSA-N","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate",-5,"785.15713538","Flavin adenine dinucleotide"
86398,"C12H6F2N2O2","C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N","C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N","InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H","MUJOIMFVNIBMKC-UHFFFAOYSA-N","4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile",2.6,"248.03973376","Fludioxonil"
16562,"C10H11F3N2O","CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F","CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F","InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)","RZILCCPWPBTYDO-UHFFFAOYSA-N","1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea",2.4,"232.08234746","Fluometuron"
9154,"C16H10","C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4","C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4","InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H","GVEPBJHOBDJJJI-UHFFFAOYSA-N","fluoranthene",5.2,"202.078250319","Fluoranthene"
6853,"C13H10","C1C2=CC=CC=C2C3=CC=CC=C31","C1C2=CC=CC=C2C3=CC=CC=C31","InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2","NIHNNTQXNPWCJQ-UHFFFAOYSA-N","9H-fluorene",4.2,"166.078250319","Fluorene"
6037,"C19H19N7O6","C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N","C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N","InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1","OVBPIULPVIDEAO-LBPRGKRZSA-N","(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid",-1.1,"441.13968135","CID 6037"
5280378,"C16H12O4","COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O","COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O","InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3","HKQYGTCOTHHOMP-UHFFFAOYSA-N","7-hydroxy-3-(4-methoxyphenyl)chromen-4-one",2.8,"268.07355886","Formononetin"
5984,"C6H12O6","C(C(C(C(C(=O)CO)O)O)O)O","C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1","BJHIKXHVCXFQLS-UYFOZJQFSA-N","(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one",-3.2,"180.06338810","D-(-)-Fructose"
10267,"C6H14O12P2","C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O","C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O","InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1","RNBGYGVWRKECFJ-ARQDHWQXSA-N","[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate",-5.6,"339.99604987","1,6-di-O-phosphono-beta-D-fructofuranose"
439394,"C6H13O9P","C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O","InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1","RHKKZBWRNHGJEZ-VRPWFDPXSA-N","[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate",-3.9,"260.02971899","D-fructofuranose 1-phosphate"
16131935,"C70","C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%10=C%10C8=C5C1=C%10C1=C%13C5=C8C1=C2C1=C3C2=C3C%10=C%13C%14=C3C1=C8C1=C3C5=C%12C5=C8C%11=C%11C9=C7C7=C9C6=C4C2=C2C%10=C4C(=C29)C2=C6C(=C8C8=C9C6=C4C%13=C9C(=C%141)C3=C85)C%11=C27","C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%10=C%10C8=C5C1=C%10C1=C%13C5=C8C1=C2C1=C3C2=C3C%10=C%13C%14=C3C1=C8C1=C3C5=C%12C5=C8C%11=C%11C9=C7C7=C9C6=C4C2=C2C%10=C4C(=C29)C2=C6C(=C8C8=C9C6=C4C%13=C9C(=C%141)C3=C85)C%11=C27","InChI=1S/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64","ATLMFJTZZPOKLC-UHFFFAOYSA-N","(C70-D5h(6))[5,6]fullerene",10.1,"840","Fullerene C70"
444972,"C4H4O4","C(=CC(=O)O)C(=O)O","C(=C/C(=O)O)\C(=O)O","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+","VZCYOOQTPOCHFL-OWOJBTEDSA-N","(E)-but-2-enedioic acid",-0.3,"116.01095860","Fumaric acid"
3037582,"C6H10O8","C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O","[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-","DSLZVSRJTYRBFB-DUHBMQHGSA-N","(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid",-2.5,"210.03756727","Galactaric acid"
11850,"C6H14O6","C(C(C(C(C(CO)O)O)O)O)O","C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-","FBPFZTCFMRRESA-GUCUJZIJSA-N","(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol",-3.1,"182.07903816","Galactitol"
439357,"C6H12O6","C(C1C(C(C(C(O1)O)O)O)O)O","C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1","WQZGKKKJIJFFOK-PHYPRBDBSA-N","(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.6,"180.06338810","Alpha D-Galactose"
123912,"C6H13O9P","C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O","C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1","HXXFSFRBOHSIMQ-FPRJBGLDSA-N","[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate",-3.8,"260.02971899","alpha-D-Galactose 1-phosphate"
445929,"C6H10O7","C1(C(C(OC(C1O)O)C(=O)O)O)O","[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1","AEMOLEFTQBMNLQ-BKBMJHBISA-N","(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid",-2.3,"194.04265265","alpha-D-galactopyranuronic acid"
5280933,"C18H30O2","CCCCCC=CCC=CCC=CCCCCC(=O)O","CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-","VZCCETWTMQHEPK-QNEBEIHSSA-N","(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid",5.9,"278.224580195","gamma-Linolenic acid"
92729,"C28H48O2","CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O","CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O","InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1","QUEDXNHFTDJVIY-DQCZWYHMSA-N","(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol",10.3,"416.365430770","gamma-Tocopherol"
5280961,"C15H10O5","C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O","C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O","InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H","TZBJGXHYKVUXJN-UHFFFAOYSA-N","5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one",2.7,"270.05282342","Genistein"
445995,"C10H20O7P2","CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C","CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C","InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+","GVVPGTZRZFNKDS-JXMROGBWSA-N","[(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate",0.7,"314.06842697","Geranyl diphosphate"
73563,"C6H13NO6","C(C(C(C(C(C(=O)O)N)O)O)O)O","C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O","InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1","UFYKDFXCZBTLOO-TXICZTDVSA-N","(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid",-5.9,"195.07428713","2-Amino-2-deoxy-D-gluconic acid"
4201865,"C6H14NO8P","C(C(C(C(C(C=O)N)O)O)O)OP(=O)(O)O","C(C(C(C(C(C=O)N)O)O)O)OP(=O)(O)O","InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)","AEJSSXDYDSUOOZ-UHFFFAOYSA-N","(5-amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate",-7.1,"259.04570340","(5-Amino-2,3,4-trihydroxy-6-oxohexyl) dihydrogen phosphate"
72361,"C6H13NO8S","C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O","InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1","MTDHILKWIRSIHB-QZABAPFNSA-N","[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate",-6.1,"259.03618755","Glucosamine 6-sulfate"
4794,"C5H12NO4P","CP(=O)(CCC(C(=O)O)N)O","CP(=O)(CCC(C(=O)O)N)O","InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)","IAJOBQBIJHVGMQ-UHFFFAOYSA-N","2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid",-5,"181.05039486","Glufosinate"
5961,"C5H10N2O3","C(CC(=O)N)C(C(=O)O)N","C(CC(=O)N)[C@@H](C(=O)O)N","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","ZDXPYRJPNDTMRX-VKHMYHEASA-N","(2S)-2,5-diamino-5-oxopentanoic acid",-3.1,"146.06914219","Glutamine"
743,"C5H8O4","C(CC(=O)O)CC(=O)O","C(CC(=O)O)CC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","JFCQEDHGNNZCLN-UHFFFAOYSA-N","pentanedioic acid",-0.3,"132.04225873","Glutaric acid"
53252330,"C12H22NO6+","C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCC(=O)O","C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCC(=O)O","InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/p+1/t9-/m1/s1","NXJAXUYOQLTISD-SECBINFHSA-O","[(2R)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium",-0.5,"276.14471242","Gultarylcarnitine"
124886,"C10H17N3O6S","C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N","C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N","InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1","RWSXRVCMGQZWBV-WDSKDSINSA-N","(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid",-4.5,"307.08380644","Glutathione"
439194,"C3H6O4","C(C(C(=O)O)O)O","C([C@H](C(=O)O)O)O","InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1","RBNPOMFGQQGHHO-UWTATZPHSA-N","(2R)-2,3-dihydroxypropanoic acid",-1.5,"106.02660867","(2R)-2,3-Dihydroxypropanoic acid"
439162,"C3H9O6P","C(C(COP(=O)(O)O)O)O","C([C@H](COP(=O)(O)O)O)O","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1","AWUCVROLDVIAJX-GSVOUGTGSA-N","[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate",-2.9,"172.01367500","sn-Glycerol 3-phosphate"
79050,"C17H34O4","CCCCCCCCCCCCCC(=O)OCC(CO)O","CCCCCCCCCCCCCC(=O)OCC(CO)O","InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3","DCBSHORRWZKAKO-UHFFFAOYSA-N","2,3-dihydroxypropyl tetradecanoate",5.2,"302.24570956","2,3-Dihydroxypropyl tetradecanoate"
31283,"C16H32O2","CCCCCCCCCCCCCC(=O)OCC","CCCCCCCCCCCCCC(=O)OCC","InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3","MMKRHZKQPFCLLS-UHFFFAOYSA-N","ethyl tetradecanoate",6.7,"256.240230259","Ethyl tetradecanoate"
27929,"C26H43NO5","CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C","CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C","InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)","GHCZAUBVMUEKKP-UHFFFAOYSA-N","2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid",4.3,"449.31412347","2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid"
3496,"C3H8NO5P","C(C(=O)O)NCP(=O)(O)O","C(C(=O)O)NCP(=O)(O)O","InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)","XDDAORKBJWWYJS-UHFFFAOYSA-N","2-(phosphonomethylamino)acetic acid",-4.6,"169.01400935","Glyphosate"
763,"C3H7N3O2","C(C(=O)O)N=C(N)N","C(C(=O)O)N=C(N)N","InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)","BPMFZUMJYQTVII-UHFFFAOYSA-N","2-(diaminomethylideneamino)acetic acid",-1.6,"117.053826475","Glycocyamine"
439918,"C5H9N3O4","C(C(C(=O)O)N=C(N)N)C(=O)O","C([C@@H](C(=O)O)N=C(N)N)C(=O)O","InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1","VVHOUVWJCQOYGG-REOHCLBHSA-N","(2S)-2-(diaminomethylideneamino)butanedioic acid",-2,"175.05930578","Guanidinosuccinic acid"
135398634,"C5H5N5O","C1=NC2=C(N1)C(=O)NC(=N2)N","C1=NC2=C(N1)C(=O)NC(=N2)N","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","UYTPUPDQBNUYGX-UHFFFAOYSA-N","2-amino-1,7-dihydropurin-6-one",-1.1,"151.04940980","Guanine"
135398635,"C10H13N5O5","C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N","C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","NYHBQMYGNKIUIF-UUOKFMHZSA-N","2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",-1.9,"283.09166853","Guanosine"
135402030,"C10H15N5O11P2","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N","InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)","QGWNDRXFNXRZMB-UHFFFAOYSA-N","[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",-4.6,"443.02433031","Guanosine diphos-phate"
135402032,"C16H25N5O16P2","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)","MVMSCBBUIHUTGJ-UHFFFAOYSA-N","[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate",-6.2,"605.07715372","Guanosine diphosphate glucose"
135398631,"C10H14N5O8P","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N","C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N","InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","RQFCJASXJCIDSX-UUOKFMHZSA-N","[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.5,"363.05799942","Guanosine-5'-monophosphate"
135400627,"C10H16N5O14P3","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N","InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)","XKMLYUALXHKNFT-UHFFFAOYSA-N","[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-5.7,"522.99066119","Guanosine triphos-phate"
91763,"C13H15ClN6O7S","CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC","CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC","InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)","FMGZEUWROYGLAY-UHFFFAOYSA-N","methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate",1.3,"434.0411457","Halosulfuron-methyl"
72281,"C16H14O6","COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O","COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1","AIONOLUJZLIMTK-AWEZNQCLSA-N","(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",2.4,"302.07903816","Hesperetin"
2775070,"C30H18F48N3O6P3","C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F","C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F","InChI=1S/C30H18F48N3O6P3/c31-7(32)19(55,56)25(67,68)13(43,44)1-82-88(83-2-14(45,46)26(69,70)20(57,58)8(33)34)79-89(84-3-15(47,48)27(71,72)21(59,60)9(35)36,85-4-16(49,50)28(73,74)22(61,62)10(37)38)81-90(80-88,86-5-17(51,52)29(75,76)23(63,64)11(39)40)87-6-18(53,54)30(77,78)24(65,66)12(41)42/h7-12H,1-6H2","TYEUBAWEDRQJFN-UHFFFAOYSA-N","2,2,4,4,6,6-hexakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene",18.1,"1520.9641981","2,2,4,4,6,6-Hexakis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine"
2775073,"C42H18F72N3O6P3","C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","InChI=1S/C42H18F72N3O6P3/c43-7(44)19(67,68)31(91,92)37(103,104)25(79,80)13(55,56)1-118-124(119-2-14(57,58)26(81,82)38(105,106)32(93,94)20(69,70)8(45)46)115-125(120-3-15(59,60)27(83,84)39(107,108)33(95,96)21(71,72)9(47)48,121-4-16(61,62)28(85,86)40(109,110)34(97,98)22(73,74)10(49)50)117-126(116-124,122-5-17(63,64)29(87,88)41(111,112)35(99,100)23(75,76)11(51)52)123-6-18(65,66)30(89,90)42(113,114)36(101,102)24(77,78)12(53)54/h7-12H,1-6H2","LKVZJNTYGYODLD-UHFFFAOYSA-N","2,2,4,4,6,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene",26.1,"2120.9258740","2,2,4,4,6,6-Hexakis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene"
45075663,"C54H18F96N3O6P3","C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","InChI=1S/C54H18F96N3O6P3/c55-7(56)19(79,80)31(103,104)43(127,128)49(139,140)37(115,116)25(91,92)13(67,68)1-154-160(155-2-14(69,70)26(93,94)38(117,118)50(141,142)44(129,130)32(105,106)20(81,82)8(57)58)151-161(156-3-15(71,72)27(95,96)39(119,120)51(143,144)45(131,132)33(107,108)21(83,84)9(59)60,157-4-16(73,74)28(97,98)40(121,122)52(145,146)46(133,134)34(109,110)22(85,86)10(61)62)153-162(152-160,158-5-17(75,76)29(99,100)41(123,124)53(147,148)47(135,136)35(111,112)23(87,88)11(63)64)159-6-18(77,78)30(101,102)42(125,126)54(149,150)48(137,138)36(113,114)24(89,90)12(65)66/h7-12H,1-6H2","ZVDUXGKGHNHXGM-UHFFFAOYSA-N","2,2,4,4,6,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene",34.2,"2720.8875499","Hexakis(1H,1H,9H-perfluorononyloxy)phosphazene"
44717242,"C12H18F12N3O6P3","C(C(F)F)OP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F","C(C(F)F)OP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F","InChI=1S/C12H18F12N3O6P3/c13-7(14)1-28-34(29-2-8(15)16)25-35(30-3-9(17)18,31-4-10(19)20)27-36(26-34,32-5-11(21)22)33-6-12(23)24/h7-12H,1-6H2","ZENPVEFDWIHAJJ-UHFFFAOYSA-N","2,2,4,4,6,6-hexakis(2,2-difluoroethoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene",6,"621.0216842","Hexakis(2,2-difluoroethoxy)phosphazene"
2775076,"C18H18F24N3O6P3","C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F","C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F","InChI=1S/C18H18F24N3O6P3/c19-7(20)13(31,32)1-46-52(47-2-14(33,34)8(21)22)43-53(48-3-15(35,36)9(23)24,49-4-16(37,38)10(25)26)45-54(44-52,50-5-17(39,40)11(27)28)51-6-18(41,42)12(29)30/h7-12H,1-6H2","WAVNXLRSYAMQNY-UHFFFAOYSA-N","2,2,4,4,6,6-hexakis(2,2,3,3-tetrafluoropropoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene",10,"921.0025222","Hexakis(2,2,3,3-tetrafluoropropoxy)phosphazene"
136772,"C6H18N3O6P3","COP1(=NP(=NP(=N1)(OC)OC)(OC)OC)OC","COP1(=NP(=NP(=N1)(OC)OC)(OC)OC)OC","InChI=1S/C6H18N3O6P3/c1-10-16(11-2)7-17(12-3,13-4)9-18(8-16,14-5)15-6/h1-6H3","CNQBXJDCTHCEFG-UHFFFAOYSA-N","2,2,4,4,6,6-hexamethoxy-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene",0.9,"321.04084630","Cyclo-tris(dimethoxyphosphonitrile)"
39965,"C12H20N4O2","CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C","CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C","InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3","CAWXEEYDBZRFPE-UHFFFAOYSA-N","3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione",1.3,"252.15862589","Hexazinone"
464,"C9H9NO3","C1=CC=C(C=C1)C(=O)NCC(=O)O","C1=CC=C(C=C1)C(=O)NCC(=O)O","InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)","QIAFMBKCNZACKA-UHFFFAOYSA-N","2-benzamidoacetic acid",0.3,"179.058243149","Hippuric acid"
774,"C5H9N3","C1=C(NC=N1)CCN","C1=C(NC=N1)CCN","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N","2-(1H-imidazol-5-yl)ethanamine",-0.7,"111.079647300","Histamine"
165271,"C6H11N3O","C1=C(NC=N1)CC(CO)N","C1=C(NC=N1)C[C@@H](CO)N","InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1","ZQISRDCJNBUVMM-YFKPBYRVSA-N","(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol",-1.2,"141.090211983","L-histidinol"
778,"C4H9NO2S","C(CS)C(C(=O)O)N","C(CS)C(C(=O)O)N","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)","FFFHZYDWPBMWHY-UHFFFAOYSA-N","2-amino-4-sulfanylbutanoic acid",-3.4,"135.03539970","DL-Homocysteine"
10010,"C8H16N2O4S2","C(CSSCCC(C(=O)O)N)C(C(=O)O)N","C(CSSCCC(C(=O)O)N)C(C(=O)O)N","InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","ZTVZLYBCZNMWCF-UHFFFAOYSA-N","2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid",-5.6,"268.05514934","DL-Homocystine"
780,"C8H8O4","C1=CC(=C(C=C1O)CC(=O)O)O","C1=CC(=C(C=C1O)CC(=O)O)O","InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)","IGMNYECMUMZDDF-UHFFFAOYSA-N","2-(2,5-dihydroxyphenyl)acetic acid",0.5,"168.04225873","Homogentisic acid"
12647,"C4H9NO3","C(CO)C(C(=O)O)N","C(CO)[C@@H](C(=O)O)N","InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1","UKAUYVFTDYCKQA-VKHMYHEASA-N","(2S)-2-amino-4-hydroxybutanoic acid",-4.4,"119.058243149","L-homoserine"
1738,"C9H10O4","COC1=C(C=CC(=C1)CC(=O)O)O","COC1=C(C=CC(=C1)CC(=O)O)O","InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)","QRMZSPFSDQBLIX-UHFFFAOYSA-N","2-(4-hydroxy-3-methoxyphenyl)acetic acid",0.4,"182.05790880","Homovanillic acid"
108965,"C11H14O4","CCOC(=O)CC1=CC(=C(C=C1)O)OC","CCOC(=O)CC1=CC(=C(C=C1)O)OC","InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3","AWPMWZHWVKXADV-UHFFFAOYSA-N","ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate",1,"210.08920892","Ethyl homovanillate"
785,"C6H6O2","C1=CC(=CC=C1O)O","C1=CC(=CC=C1O)O","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","QIGBRXMKCJKVMJ-UHFFFAOYSA-N","benzene-1,4-diol",0.6,"110.036779430","Hydroquinone"
9378,"C9H10O4","C1=CC(=CC=C1CC(C(=O)O)O)O","C1=CC(=CC=C1CC(C(=O)O)O)O","InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)","JVGVDSSUAVXRDY-UHFFFAOYSA-N","2-hydroxy-3-(4-hydroxyphenyl)propanoic acid",0.3,"182.05790880","2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid"
92805,"C24H40O5","CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1","DKPMWHFRUGMUKF-KWXDGCAGSA-N","(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",3.9,"408.28757437","Hyocholic acid"
107812,"C2H7NO2S","C(CS(=O)O)N","C(CS(=O)O)N","InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)","VVIUBCNYACGLLV-UHFFFAOYSA-N","2-aminoethanesulfinic acid",-1.5,"109.01974964","Hypotaurine"
790,"C5H4N4O","C1=NC2=C(N1)C(=O)N=CN2","C1=NC2=C(N1)C(=O)N=CN2","InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","FDGQSTZJBFJUBT-UHFFFAOYSA-N","3,7-dihydropurin-6-one",-1.1,"136.03851076","CID 790"
54738,"C13H15N3O3","CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C","CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C","InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)","CLQMBPJKHLGMQK-UHFFFAOYSA-N","2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid",1.2,"261.11134135","Imazapyr"
44146693,"C16H20FN5","CC1CC2=C(C1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C","C[C@H]1CC2=C([C@@H]1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C","InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10?,13+/m0/s1","YFONKFDEZLYQDH-BOURZNODSA-N","2-N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine",3.2,"301.17027382","Indaziflam"
397,"C10H10N2O","C1=CC=C2C(=C1)C(=CN2)CC(=O)N","C1=CC=C2C(=C1)C(=CN2)CC(=O)N","InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)","ZOAMBXDOGPRZLP-UHFFFAOYSA-N","2-(1H-indol-3-yl)acetamide",0.8,"174.079312947","Indole-3-acetamide"
802,"C10H9NO2","C1=CC=C2C(=C1)C(=CN2)CC(=O)O","C1=CC=C2C(=C1)C(=CN2)CC(=O)O","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","SEOVTRFCIGRIMH-UHFFFAOYSA-N","2-(1H-indol-3-yl)acetic acid",1.4,"175.063328530","Indole-3-acetic acid"
10685,"C10H11NO","C1=CC=C2C(=C1)C(=CN2)CCO","C1=CC=C2C(=C1)C(=CN2)CCO","InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2","MBBOMCVGYCRMEA-UHFFFAOYSA-N","2-(1H-indol-3-yl)ethanol",1.8,"161.084063974","Tryptophol"
74706,"C11H11NO2","COC(=O)CC1=CNC2=CC=CC=C21","COC(=O)CC1=CNC2=CC=CC=C21","InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3","KTHADMDGDNYQRX-UHFFFAOYSA-N","methyl 2-(1H-indol-3-yl)acetate",1.7,"189.078978594","methyl 2-(1H-indol-3-yl)acetate"
803,"C11H9NO3","C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O","C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O","InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)","RSTKLPZEZYGQPY-UHFFFAOYSA-N","3-(1H-indol-3-yl)-2-oxopropanoic acid",1.3,"203.058243149","Indole-3-pyruvic acid"
4385488,"C10H11NO4S","C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O","C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O","InChI=1S/C10H11NO4S/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10-12H,5H2,(H,13,14,15)","AGASQWULIFZUOK-UHFFFAOYSA-N","1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid",0.9,"241.04087901","1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid"
3715,"C19H16ClNO4","CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O","CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O","InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)","CGIGDMFJXJATDK-UHFFFAOYSA-N","2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid",4.3,"357.0767857","Indomethacin"
10258,"C8H7NO4S","C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O","C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O","InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)","BXFFHSIDQOFMLE-UHFFFAOYSA-N","1H-indol-3-yl hydrogen sulfate",1.3,"213.00957888","Indoxyl sulfate"
135398641,"C10H12N4O5","C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O","C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O","InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1","UGQMRVRMYYASKQ-KQYNXXCUSA-N","9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",-1.3,"268.08076950","Inosine"
135398643,"C10H15N4O14P3","C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","HAEJPQIATWHALX-KQYNXXCUSA-N","[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-5.1,"507.97976216","Inosine triphosphate"
135398651,"C10H14N4O11P2","C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O","C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O","InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","JPXZQMKKFWMMGK-KQYNXXCUSA-N","[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate",-4,"428.01343127","Inosine diphosphate"
135398640,"C10H13N4O8P","C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O","C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","GRSZFWQUAKGDAV-KQYNXXCUSA-N","[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate",-3,"348.04710038","Inosinic acid"
10855600,"C6H11NO3","CC(C)C(=O)NCC(=O)O","CC(C)C(=O)NCC(=O)O","InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)","DCICDMMXFIELDF-UHFFFAOYSA-N","2-(2-methylpropanoylamino)acetic acid",0.2,"145.07389321","Isobutyrylglycine"
1198,"C6H8O7","C(C(C(C(=O)O)O)C(=O)O)C(=O)O","C(C(C(C(=O)O)O)C(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)","ODBLHEXUDAPZAU-UHFFFAOYSA-N","1-hydroxypropane-1,2,3-tricarboxylic acid",-1.8,"192.02700259","Isocitric acid"
638278,"C15H12O4","C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O","C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O","InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+","DXDRHHKMWQZJHT-FPYGCLRLSA-N","(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one",3.2,"256.07355886","Isoliquiritigenin"
439193,"C12H22O11","C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1","DLRVVLDZNNYCBX-RTPHMHGBSA-N","(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",-4.7,"342.11621151","Isomaltose"
5281654,"C16H12O7","COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O","COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O","InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3","IZQSVPBOUDKVDZ-UHFFFAOYSA-N","3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one",1.9,"316.05830272","Isorhamnetin"
811,"C5H6O4","C=C(CC(=O)O)C(=O)O","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","LVHBHZANLOWSRM-UHFFFAOYSA-N","2-methylidenebutanedioic acid",-0.1,"130.02660867","Itaconic acid"
3806,"C10H6O3","C1=CC2=C(C(=O)C=CC2=O)C(=C1)O","C1=CC2=C(C(=O)C=CC2=O)C(=C1)O","InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H","KQPYUDDGWXQXHS-UHFFFAOYSA-N","5-hydroxynaphthalene-1,4-dione",1.9,"174.031694049","Juglone"
5280863,"C15H10O6","C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O","C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O","InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H","IYRMWMYZSQPJKC-UHFFFAOYSA-N","3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one",1.9,"286.04773803","Kaempferol"
3845,"C10H7NO3","C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O","C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O","InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)","HCZHHEIFKROPDY-UHFFFAOYSA-N","4-oxo-1H-quinoline-2-carboxylic acid",1.3,"189.042593085","Kynurenic acid"
222656,"C4H6O5","C(C(C(=O)O)O)C(=O)O","C([C@@H](C(=O)O)O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1","BJEPYKJPYRNKOW-REOHCLBHSA-N","(2S)-2-hydroxybutanedioic acid",-1.3,"134.02152329","(2S)-2-Hydroxybutanedioic acid"
612,"C3H6O3","CC(C(=O)O)O","CC(C(=O)O)O","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","JVTAAEKCZFNVCJ-UHFFFAOYSA-N","2-hydroxypropanoic acid",-0.7,"90.031694049","Lactic acid"
444305,"C4H6O6","C(C(C(=O)O)O)(C(=O)O)O","[C@@H]([C@H](C(=O)O)O)(C(=O)O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1","FEWJPZIEWOKRBE-JCYAYHJZSA-N","(2R,3R)-2,3-dihydroxybutanedioic acid",-1.9,"150.01643791","L-Tartaric acid"
99288,"C6H13NO2","CCC(C)C(C(=O)O)N","CC[C@@H](C)[C@@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1","AGPKZVBTJJNPAG-UHNVWZDZSA-N","(2S,3R)-2-amino-3-methylpentanoic acid",-1.7,"131.094628657","L-Alloisoleucine"
92136,"C6H11NO4","C(CC(C(=O)O)N)CC(=O)O","C(C[C@@H](C(=O)O)N)CC(=O)O","InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1","OYIFNHCXNCRBQI-BYPYZUCNSA-N","(2S)-2-aminohexanedioic acid",-3.1,"161.06880783","L-2-Aminoadipic acid"
6322,"C6H14N4O2","C(CC(C(=O)O)N)CN=C(N)N","C(C[C@@H](C(=O)O)N)CN=C(N)N","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","ODKSFYDXXFIFQN-BYPYZUCNSA-N","(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid",-4.2,"174.11167570","Arginine"
54670067,"C6H8O6","C(C(C1C(=C(C(=O)O1)O)O)O)O","C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","CIWBSHSKHKDKBQ-JLAZNSOCSA-N","(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one",-1.6,"176.03208797","Ascorbic acid"
6267,"C4H8N2O3","C(C(C(=O)O)N)C(=O)N","C([C@@H](C(=O)O)N)C(=O)N","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","DCXYFEDJOCDNAF-REOHCLBHSA-N","(2S)-2,4-diamino-4-oxobutanoic acid",-3.4,"132.05349212","Asparagine"
5960,"C4H7NO4","C(C(C(=O)O)N)C(=O)O","C([C@@H](C(=O)O)N)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","CKLJMWTZIZZHCS-REOHCLBHSA-N","(2S)-2-aminobutanedioic acid",-2.8,"133.03750770","Aspartic acid"
85,"C7H16NO3+","C[N+](C)(C)CC(CC(=O)O)O","C[N+](C)(C)CC(CC(=O)O)O","InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1","PHIQHXFUZVPYII-UHFFFAOYSA-O","(3-carboxy-2-hydroxypropyl)-trimethylazanium",-0.8,"162.11301837","Carnitine"
439258,"C7H14N2O4S","C(CSCC(C(=O)O)N)C(C(=O)O)N","C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N","InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1","ILRYLPWNYFXEMH-WHFBIAKZSA-N","(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid",-6,"222.06742811","L-cystathionine"
5862,"C3H7NO2S","C(C(C(=O)O)N)S","C([C@@H](C(=O)O)N)S","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","XUJNEKJLAYXESH-REOHCLBHSA-N","(2R)-2-amino-3-sulfanylpropanoic acid",-2.5,"121.01974964","Cysteine"
67678,"C6H12N2O4S2","C(C(C(=O)O)N)SSCC(C(=O)O)N","C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","LEVWYRKDKASIDU-IMJSIDKUSA-N","(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid",-6.3,"240.02384922","L-cystine"
33032,"C5H9NO4","C(CC(=O)O)C(C(=O)O)N","C(CC(=O)O)[C@@H](C(=O)O)N","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","WHUUTDBJXJRKMK-VKHMYHEASA-N","(2S)-2-aminopentanedioic acid",-3.7,"147.05315777","Glutamic acid"
439373,"C6H10O6","C(C(C1C(C(C(=O)O1)O)O)O)O","C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1","SXZYCXMUPBBULW-SKNVOMKLSA-N","(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one",-2,"178.04773803","L-Gulonolactone"
6274,"C6H9N3O2","C1=C(NC=N1)CC(C(=O)O)N","C1=C(NC=N1)C[C@@H](C(=O)O)N","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","HNDVDQJCIGZPNO-YFKPBYRVSA-N","(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid",-3.2,"155.069476538","Histidine"
6306,"C6H13NO2","CCC(C)C(C(=O)O)N","CC[C@H](C)[C@@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","AGPKZVBTJJNPAG-WHFBIAKZSA-N","(2S,3S)-2-amino-3-methylpentanoic acid",-1.7,"131.094628657","l-Isoleucine"
161166,"C10H12N2O3","C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N","C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N","InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1","YGPSJZOEDVAXAB-QMMMGPOBSA-N","(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid",-2.2,"208.08479225","L-kynurenine"
6106,"C6H13NO2","CC(C)CC(C(=O)O)N","CC(C)C[C@@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","ROHFNLRQFUQHCH-YFKPBYRVSA-N","(2S)-2-amino-4-methylpentanoic acid",-1.5,"131.094628657","Leucine"
5962,"C6H14N2O2","C(CCN)CC(C(=O)O)N","C(CCN)C[C@@H](C(=O)O)N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","KDXKERNSBIXSRK-YFKPBYRVSA-N","(2S)-2,6-diaminohexanoic acid",-3,"146.105527694","Lysine"
6137,"C5H11NO2S","CSCCC(C(=O)O)N","CSCC[C@@H](C(=O)O)N","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","FFEARJCKVFRZRR-BYPYZUCNSA-N","(2S)-2-amino-4-methylsulfanylbutanoic acid",-1.9,"149.05104977","Methionine"
21236,"C6H13NO2","CCCCC(C(=O)O)N","CCCC[C@@H](C(=O)O)N","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","LRQKBLKVPFOOQJ-YFKPBYRVSA-N","(2S)-2-aminohexanoic acid",-1.5,"131.094628657","L-Norleucine"
389,"C5H12N2O2","C(CC(C(=O)O)N)CN","C(CC(C(=O)O)N)CN","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","AHLPHDHHMVZTML-UHFFFAOYSA-N","2,5-diaminopentanoic acid",-4.4,"132.089877630","DL-Ornithine"
6140,"C9H11NO2","C1=CC=C(C=C1)CC(C(=O)O)N","C1=CC=C(C=C1)C[C@@H](C(=O)O)N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","COLNVLDHVKWLRT-QMMMGPOBSA-N","(2S)-2-amino-3-phenylpropanoic acid",-1.5,"165.078978594","Phenylalanine"
439227,"C6H11NO2","C1CCNC(C1)C(=O)O","C1CCN[C@@H](C1)C(=O)O","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","HXEACLLIILLPRG-YFKPBYRVSA-N","(2S)-piperidine-2-carboxylic acid",-2.3,"129.078978594","l-Pipecolic acid"
145742,"C5H9NO2","C1CC(NC1)C(=O)O","C1C[C@H](NC1)C(=O)O","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N","(2S)-pyrrolidine-2-carboxylic acid",-2.5,"115.063328530","Proline"
6602426,"C5H10O6","C(C(C(C(C(=O)O)O)O)O)O","C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O","InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m0/s1","QXKAIJAYHKCRRA-YVZJFKFKSA-N","(2R,3S,4S)-2,3,4,5-tetrahydroxypentanoic acid",-2.7,"166.04773803","L-arabinonic acid"
619,"C5H10O5","C(C(C(C(=O)CO)O)O)O","C(C(C(C(=O)CO)O)O)O","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2","ZAQJHHRNXZUBTE-UHFFFAOYSA-N","1,3,4,5-tetrahydroxypentan-2-one",-2.6,"150.05282342","1,3,4,5-Tetrahydroxypentan-2-one"
5951,"C3H7NO3","C(C(C(=O)O)N)O","C([C@@H](C(=O)O)N)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","MTCFGRXMJLQNBG-REOHCLBHSA-N","(2S)-2-amino-3-hydroxypropanoic acid",-3.1,"105.042593085","Serine"
5460407,"C4H8O5","C(C(C(C(=O)O)O)O)O","C([C@@H]([C@H](C(=O)O)O)O)O","InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1","JPIJQSOTBSSVTP-STHAYSLISA-N","(2R,3S)-2,3,4-trihydroxybutanoic acid",-2.1,"136.03717335","L-threonic acid"
6288,"C4H9NO3","CC(C(C(=O)O)N)O","C[C@H]([C@@H](C(=O)O)N)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","AYFVYJQAPQTCCC-GBXIJSLDSA-N","(2S,3R)-2-amino-3-hydroxybutanoic acid",-2.9,"119.058243149","l-Threonine"
6305,"C11H12N2O2","C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N","C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","QIVBCDIJIAJPQS-VIFPVBQESA-N","(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid",-1.1,"204.089877630","Tryptophan"
439356,"C11H13N3O","C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N","C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N","InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1","JLSKPBDKNIXMBS-VIFPVBQESA-N","(2S)-2-amino-3-(1H-indol-3-yl)propanamide",0.6,"203.105862047","L-Tryptophanamide"
6057,"C9H11NO3","C1=CC(=CC=C1CC(C(=O)O)N)O","C1=CC(=CC=C1C[C@@H](C(=O)O)N)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","OUYCCCASQSFEME-QMMMGPOBSA-N","(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid",-2.3,"181.07389321","Tyrosine"
6287,"C5H11NO2","CC(C)C(C(=O)O)N","CC(C)[C@@H](C(=O)O)N","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","KZSNJWFQEVHDMF-BYPYZUCNSA-N","(2S)-2-amino-3-methylbutanoic acid",-2.3,"117.078978594","Valine"
84571,"C12H22O11","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O","C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1","GUBGYTABKSRVRQ-XLOQQCSPSA-N","(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",-4.7,"342.11621151","alpha-Lactose"
11333,"C12H22O11","C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O","C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O","InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1","JCQLYHFGKNRPGE-FCVZTGTOSA-N","(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-4.3,"342.11621151","Lactulose"
3893,"C12H24O2","CCCCCCCCCCCC(=O)O","CCCCCCCCCCCC(=O)O","InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)","POULHZVOKOAJMA-UHFFFAOYSA-N","dodecanoic acid",4.2,"200.177630004","Lauric acid"
168382,"C19H38NO4+","CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C","CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C","InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1","FUJLYHJROOYKRA-QGZVFWFLSA-O","[(2R)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium",4.9,"344.28008369","Tocris-0548"
461776,"C28H37N5O7","CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N","CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N","InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1","URLZCHNOLZSCCA-VABKMULXSA-N","(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid",-2.3,"555.26929854","Leucine enkephalin"
135403648,"C20H23N7O7","C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O","C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1","VVIAGPKUTFNRDU-ABLWVSNPSA-N","(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid",-1.2,"473.16589610","Leucovorin"
5280492,"C20H32O4","CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O","CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O","InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1","VNYSSYRCGWBHLG-AMOLWHMGSA-N","(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid",4.1,"336.23005950","Leukotriene B4"
5280493,"C30H47N3O9S","CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N","CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N","InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1","GWNVDXQDILPJIG-NXOLIXFESA-N","(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid",0.7,"625.30330126","leukotriene C4"
5280878,"C25H40N2O6S","CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N","CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N","InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1","YEESKJGWJFYOOK-IJHYULJSSA-N","(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid",1.4,"496.26070817","leukotriene D4"
5280879,"C23H37NO5S","CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N","CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N","InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1","OTZRAYGBFWZKMX-FRFVZSDQSA-N","(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid",2.1,"439.23924445","leukotriene E4"
11197,"C24H48O2","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCCCCCCCCCCC(=O)O","InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)","QZZGJDVWLFXDLK-UHFFFAOYSA-N","tetracosanoic acid",10.7,"368.365430770","Tetracosanoic acid"
67179,"C10H18O","CC(=CCCC(C)(C=C)O)C","CC(=CCC[C@@](C)(C=C)O)C","InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1","CDOSHBSSFJOMGT-SNVBAGLBSA-N","(3S)-3,7-dimethylocta-1,6-dien-3-ol",2.7,"154.135765193","(S)-3,7-Dimethyl-1,6-octadien-3-ol"
5280450,"C18H32O2","CCCCCC=CCC=CCCCCCCCC(=O)O","CCCCC/C=C\C/C=C\CCCCCCCC(=O)O","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-","OYHQOLUKZRVURQ-HZJYTTRNSA-N","(9Z,12Z)-octadeca-9,12-dienoic acid",6.8,"280.240230259","Linoleic acid"
5920,"C15H12I3NO4","C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O","C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O","InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1","AUYYCJSJGJYCDS-LBPRGKRZSA-N","(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid",1.7,"650.7901","Liothyronine"
863,"C8H15NOS2","C1CSSC1CCCCC(=O)N","C1CSSC1CCCCC(=O)N","InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)","FCCDDURTIIUXBY-UHFFFAOYSA-N","5-(dithiolan-3-yl)pentanamide",1,"205.05950645","Lipoamide"
5280914,"C20H32O5","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O","CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1","IXAQOQZEOGMIQS-SSQFXEBMSA-N","(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid",3.1,"352.22497412","lipoxin A4"
186,"C2H5O5P","CC(=O)OP(=O)(O)O","CC(=O)OP(=O)(O)O","InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)","LIPOUNRJVLNBCD-UHFFFAOYSA-N","phosphono acetate",-1.5,"139.98746025","Acetylphosphate"
9903,"C24H40O3","CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C","InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1","SMEROWZSTRWXGI-HVATVPOCSA-N","(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",6.3,"376.29774513","Lithocholic acid"
439763,"C26H45NO5S","CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C","C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C","InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1","QBYUNVOYXHFVKC-GBURMNQMSA-N","2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",4.9,"483.30184471","Taurolithocholic acid"
87691,"C17H26O10","CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O","C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O","InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1","AMBQHHVBBHTQBF-UOUCRYGSSA-N","methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate",-1.4,"390.15259702","Loganin"
10250,"C6H4N4O2","C1=CN=C2C(=N1)C(=O)NC(=O)N2","C1=CN=C2C(=N1)C(=O)NC(=O)N2","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","UYEUUXMDVNYCAM-UHFFFAOYSA-N","1H-pteridine-2,4-dione",-1,"164.03342538","Lumazine"
5326566,"C12H10N4O2","CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3","CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3","InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)","ZJTJUVIJVLLGSP-UHFFFAOYSA-N","7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione",1.1,"242.08037557","Lumichrome"
3246972,"C21H45NO7P+","CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/p+1/t20-/m1/s1","WNRCJJWBAXNAPE-HXUWFJFHSA-O","2-[hydroxy-[(2R)-2-hydroxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",4,"454.29336477","[O-(1-O-Tridecanoyl-L-glycero-3-phospho)choline]anion"
444675,"C22H47NO7P+","CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/p+1/t21-/m1/s1","VXUOFDJKYGDUJI-OAQYLSRUSA-O","2-[hydroxy-[(2R)-2-hydroxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",4.6,"468.30901484","[1-Myristoyl-glycerol-3-YL]phosphonylcholine"
5313988,"C26H53NO7P+","CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1","YAMUFBLWGFFICM-PTGWMXDISA-O","2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",5.8,"522.35596503","1-Oleoylglycerophosphocholine"
5313995,"C27H57NO7P+","CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/p+1/t26-/m1/s1","WYIMORDZGCUBAA-AREMUKBSSA-O","2-[hydroxy-[(2R)-2-hydroxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",7.3,"538.38726515","2-[hydroxy-[(2R)-2-hydroxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium"
5313998,"C28H59NO7P+","CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/p+1/t27-/m1/s1","UATOAILWGVYRQS-HHHXNRCGSA-O","2-[hydroxy-[(2R)-2-hydroxy-3-icosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",7.8,"552.40291522","Arachidoyl lysophosphatidyl choline"
5314010,"C32H67NO7P+","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C32H66NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h31,34H,5-30H2,1-4H3/p+1/t31-/m1/s1","SKJMUADLQLZAGH-WJOKGBTCSA-O","2-[hydroxy-[(2R)-2-hydroxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",10,"608.46551547","[O-(1-O-Tetracosanoyl-L-glycero-3-phospho)choline]anion"
446876,"C26H57NO6P+","CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O","CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1","XKBJVQHMEXMFDZ-AREMUKBSSA-O","2-[hydroxy-[(2R)-2-hydroxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium",7.1,"510.39235054","Lpc-ether"
439678,"C5H10O5","C1C(C(C(C(O1)O)O)O)O","C1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1","SRBFZHDQGSBBOR-STGXQOJASA-N","(2S,3S,4S,5R)-oxane-2,3,4,5-tetrol",-2.5,"150.05282342","alpha-D-lyxopyranose"
444266,"C4H4O4","C(=CC(=O)O)C(=O)O","C(=C\C(=O)O)\C(=O)O","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-","VZCYOOQTPOCHFL-UPHRSURJSA-N","(Z)-but-2-enedioic acid",-0.3,"116.01095860","Maleic acid"
644066,"C24H38N7O19P3S","CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O","CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O","InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1","LTYOQGRJFJAKNA-DVVLENMVSA-N","3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid",-5.9,"853.11560417","malonyl-CoA"
13908996,"C42H72O36","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O","InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36?,37-,38-,39-,40-,41-,42-/m1/s1","BNABBHGYYMZMOA-QJBBZCPBSA-N","(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-15.5,"1152.3803286","2-[6-[6-[6-[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
439606,"C36H62O31","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)CO)CO)O)O)O)O","InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32-,33-,34-,35-,36-/m1/s1","OCIBBXPLUVYKCH-LIGGPISVSA-N","(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-13.3,"990.32750517","Maltohexanose, DP6"
13489094,"C30H52O26","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O","InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1","FTNIPWXXIGNQQF-DWTFCAFKSA-N","(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-11.2,"828.27468176","alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose"
439639,"C24H42O21","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O","InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1","LUEWUZLMQUOBSB-AYQJAVFRSA-N","(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-9,"666.22185834","Amylotetraose"
439668,"C18H32O16","C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)O)O)O)O)O)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O","InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1","FBJQEBRMDXPWNX-FYHZSNTMSA-N","(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",-6.9,"504.16903493","Isomaltotriose"
87177,"C12H22O11","C(C1C(C(C(C(O1)OC(C(CO)O)C(C(=O)CO)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C(=O)CO)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9+,10-,11-,12-/m1/s1","PFCRQPBOOFTZGQ-RGXJTGTOSA-N","(3S,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one",-4.8,"342.11621151","4-O-alpha-D-Glucopyranosyl-D-fructose"
159287,"C17H15O7+","COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O","COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1","KZMACGJDUUWFCH-UHFFFAOYSA-O","2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol",NA,"331.08177781","Malvidin"
439616,"C8H8O3","C1=CC=C(C=C1)C(C(=O)O)O","C1=CC=C(C=C1)[C@@H](C(=O)O)O","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1","IWYDHOAUDWTVEP-ZETCQYMHSA-N","(2S)-2-hydroxy-2-phenylacetic acid",0.6,"152.047344113","(S)-Mandelic acid"
5281647,"C19H18O11","C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O","C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O","InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1","AEDDIBAIWPIIBD-ZJKJAXBQSA-N","1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one",-0.4,"422.08491139","Mangiferin"
6251,"C6H14O6","C(C(C(C(C(CO)O)O)O)O)O","C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1","FBPFZTCFMRRESA-KVTDHHQDSA-N","(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol",-3.1,"182.07903816","Mannitol"
18950,"C6H12O6","C(C1C(C(C(C(O1)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1","WQZGKKKJIJFFOK-QTVWNMPRSA-N","(3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.6,"180.06338810","D-Mannose"
65127,"C6H13O9P","C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1","NBSCHQHZLSJFNQ-QTVWNMPRSA-N","[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate",-4.2,"260.02971899","Mannose 6-phosphate"
896,"C13H16N2O2","CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC","CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC","InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)","DRLFMBDRBRZALE-UHFFFAOYSA-N","N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide",0.8,"232.121177757","Melatonin"
440658,"C12H22O11","C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O","C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1","DLRVVLDZNNYCBX-ABXHMFFYSA-N","(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",-4.7,"342.11621151","6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose"
16129627,"C131H229N39O31","CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN","CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN","InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)","VDXZNPDIRNWWCW-UHFFFAOYSA-N","2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide",-2.7,"2845.7575265","Melitten"
447315,"C4H6O6","C(C(C(=O)O)O)(C(=O)O)O","[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+","FEWJPZIEWOKRBE-XIXRPRMCSA-N","(2R,3S)-2,3-dihydroxybutanedioic acid",-1.9,"150.01643791","Mesotartaric acid"
89034,"C5H12N2O3S","CS(=N)(=O)CCC(C(=O)O)N","CS(=N)(=O)CC[C@@H](C(=O)O)N","InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1","SXTAYKAGBXMACB-DPVSGNNYSA-N","(2S)-2-amino-4-(methylsulfonimidoyl)butanoic acid",-1.8,"180.05686342","L-Methionine sulfoximine"
13584,"C23H46O2","CCCCCCCCCCCCCCCCCCCCCC(=O)OC","CCCCCCCCCCCCCCCCCCCCCC(=O)OC","InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3","QSQLTHHMFHEFIY-UHFFFAOYSA-N","methyl docosanoate",11.2,"354.349780706","Methyl behenate"
5284421,"C19H34O2","CCCCCC=CCC=CCCCCCCCC(=O)OC","CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC","InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-","WTTJVINHCBCLGX-NQLNTKRDSA-N","methyl (9Z,12Z)-octadeca-9,12-dienoate",6.9,"294.255880323","Methyl linoleate"
210602,"C10H15N","CC(C)(CN)C1=CC=CC=C1","CC(C)(CN)C1=CC=CC=C1","InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3","CWSGTPMVOJFVIF-UHFFFAOYSA-N","2-methyl-2-phenylpropan-1-amine",2.6,"149.120449483","2-Methyl-2-phenylpropan-1-amine"
18614,"C5H11NO2","COC(=O)CCCN","COC(=O)CCCN","InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3","KVQGGLZHHFGHPU-UHFFFAOYSA-N","methyl 4-aminobutanoate",-0.2,"117.078978594","Methyl 4-aminobutanoate"
7127,"C11H14O2","COC1=C(C=C(C=C1)CC=C)OC","COC1=C(C=C(C=C1)CC=C)OC","InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3","ZYEMGPIYFIJGTP-UHFFFAOYSA-N","1,2-dimethoxy-4-prop-2-enylbenzene",2.5,"178.099379685","Methyleugenol"
94214,"C7H14O6","COC1C(C(C(C(O1)CO)O)O)O","CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O","InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1","HOVAGTYPODGVJG-VOQCIKJUSA-N","(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol",-2.2,"194.07903816","Methyl beta-D-galactopyranoside"
10349,"C5H8O4","CC(CC(=O)O)C(=O)O","CC(CC(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","WXUAQHNMJWJLTG-UHFFFAOYSA-N","2-methylbutanedioic acid",-0.2,"132.04225873","Methylsuccinic acid"
4169,"C15H22ClNO2","CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C","CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C","InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3","WVQBLGZPHOPPFO-UHFFFAOYSA-N","2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide",3.1,"283.1339066","Metolachlor"
30479,"C8H14N4OS","CC(C)(C)C1=NN=C(N(C1=O)N)SC","CC(C)(C)C1=NN=C(N(C1=O)N)SC","InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3","FOXFZRUHNHCZPX-UHFFFAOYSA-N","4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one",1.7,"214.08883226","Metribuzin"
439230,"C6H12O4","CC(CCO)(CC(=O)O)O","C[C@@](CCO)(CC(=O)O)O","InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1","KJTLQQUUPVSXIM-ZCFIWIBFSA-N","(3R)-3,5-dihydroxy-3-methylpentanoic acid",-1,"148.07355886","Mevalonic acid"
22833574,"C6H14O10P2","CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O","C[C@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O","InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m0/s1","SIGQQUBJQXSAMW-LURJTMIESA-N","(3S)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid",-3.2,"308.00622063","Mevalonic acid 5-pyrophosphate"
10428,"C6H10O3","CC1(CCOC(=O)C1)O","CC1(CCOC(=O)C1)O","InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3","JYVXNLLUYHCIIH-UHFFFAOYSA-N","4-hydroxy-4-methyloxan-2-one",-0.3,"130.062994177","4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one"
14818979,"C37H62N8O8S","CCC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)CC)NC(=O)C(CCSC)N","CCC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)CC)NC(=O)C(CCSC)N","InChI=1S/C37H62N8O8S/c1-7-22(3)30(35(50)42-27(37(52)53)16-12-13-18-38)44-29(46)21-40-32(47)24(5)41-34(49)28(20-25-14-10-9-11-15-25)43-36(51)31(23(4)8-2)45-33(48)26(39)17-19-54-6/h9-11,14-15,22-24,26-28,30-31H,7-8,12-13,16-21,38-39H2,1-6H3,(H,40,47)(H,41,49)(H,42,50)(H,43,51)(H,44,46)(H,45,48)(H,52,53)","NNTQDVQYXNRVEB-UHFFFAOYSA-N","6-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid",-1.3,"778.44113214","H-DL-Met-DL-xiIle-DL-Phe-DL-Ala-Gly-DL-xiIle-DL-Lys-OH"
75318,"C10H10O4","CCOC(=O)C1=CC=CC=C1C(=O)O","CCOC(=O)C1=CC=CC=C1C(=O)O","InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)","YWWHKOHZGJFMIE-UHFFFAOYSA-N","2-ethoxycarbonylbenzoic acid",1.8,"194.05790880","Monoethyl phthalate"
892,"C6H12O6","C1(C(C(C(C(C1O)O)O)O)O)O","C1(C(C(C(C(C1O)O)O)O)O)O","InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H","CDAISMWEOUEBRE-UHFFFAOYSA-N","cyclohexane-1,2,3,4,5,6-hexol",-3.7,"180.06338810","Inositol"
5281672,"C15H10O8","C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O","C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O","InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H","IKMDFBPHZNJCSN-UHFFFAOYSA-N","3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one",1.2,"318.03756727","Myricetin"
4276,"C11H12O3","COC1=CC(=CC2=C1OCO2)CC=C","COC1=CC(=CC2=C1OCO2)CC=C","InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3","BNWJOHGLIBDBOB-UHFFFAOYSA-N","4-methoxy-6-prop-2-enyl-1,3-benzodioxole",2.9,"192.078644241","Myristicin"
1608347,"C11H13NO3","C1=CC=C(C=C1)C(=O)CCNCC(=O)O","C1=CC=C(C=C1)C(=O)CCNCC(=O)O","InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15)","XHSURMJJKAFELI-UHFFFAOYSA-N","2-[(3-oxo-3-phenylpropyl)amino]acetic acid",-1.6,"207.08954328","2-((3-Oxo-3-phenylpropyl)amino)acetic acid"
440552,"C8H15NO6","CC(=O)NC1C(C(C(OC1O)CO)O)O","CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1","OVRNDRQMDRJTHS-JAJWTYFOSA-N","N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",-1.7,"221.08993720","N-Acetyl-beta-D-galactosamine"
24139,"C8H15NO6","CC(=O)NC1C(C(C(OC1O)CO)O)O","CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1","OVRNDRQMDRJTHS-FMDGEEDCSA-N","N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",-1.7,"221.08993720","2-acetamido-2-deoxy-beta-D-glucopyranose"
439281,"C8H15NO6","CC(=O)NC1C(C(C(OC1O)CO)O)O","CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1","OVRNDRQMDRJTHS-ZTVVOAFPSA-N","N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",-1.7,"221.08993720","N-Acetyl-D-Mannosamine"
439917,"C13H14N2O3","CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O","CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O","InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1","DZTHIGRZJZPRDV-GFCCVEGCSA-N","(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid",1.1,"246.10044231","N-Acetyl-D-tryptophan"
2002,"C13H14N2O3","CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O","CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O","InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)","DZTHIGRZJZPRDV-UHFFFAOYSA-N","2-acetamido-3-(1H-indol-3-yl)propanoic acid",1.1,"246.10044231","N-Acetyl-DL-tryptophan"
65065,"C6H9NO5","CC(=O)NC(CC(=O)O)C(=O)O","CC(=O)N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1","OTCCIMWXFLJLIA-BYPYZUCNSA-N","(2S)-2-acetamidobutanedioic acid",-1.1,"175.04807239","N-Acetyl-L-aspartic acid"
65280,"C12H13N3O4S","CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C","CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C","InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)","GXPIUNZCALHVBA-UHFFFAOYSA-N","N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide",0.7,"295.06267708","Acetylsulfamethoxazole"
88064,"C5H9NO3","CC(C(=O)O)NC(=O)C","C[C@@H](C(=O)O)NC(=O)C","InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1","KTHDTJVBEPMMGL-VKHMYHEASA-N","(2S)-2-acetamidopropanoic acid",-0.9,"131.058243149","N-Acetyl-L-alanine"
12035,"C5H9NO3S","CC(=O)NC(CS)C(=O)O","CC(=O)N[C@@H](CS)C(=O)O","InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1","PWKSKIMOESPYIA-BYPYZUCNSA-N","(2R)-2-acetamido-3-sulfanylpropanoic acid",0.4,"163.03031432","Acetylcysteine"
70914,"C7H11NO5","CC(=O)NC(CCC(=O)O)C(=O)O","CC(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1","RFMMMVDNIPUKGG-YFKPBYRVSA-N","(2S)-2-acetamidopentanedioic acid",-1.8,"189.06372245","N-Acetyl-L-glutamic acid"
10972,"C4H7NO3","CC(=O)NCC(=O)O","CC(=O)NCC(=O)O","InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)","OKJIRPAQVSHGFK-UHFFFAOYSA-N","2-acetamidoacetic acid",-1.2,"117.042593085","N-Acetylglycine"
70912,"C8H15NO3","CC(C)CC(C(=O)O)NC(=O)C","CC(C)C[C@@H](C(=O)O)NC(=O)C","InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1","WXNXCEHXYPACJF-ZETCQYMHSA-N","(2S)-2-acetamido-4-methylpentanoic acid",0.5,"173.10519334","N-Acetyl-L-leucine"
448580,"C7H13NO3S","CC(=O)NC(CCSC)C(=O)O","CC(=O)N[C@@H](CCSC)C(=O)O","InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1","XUYPXLNMDZIRQH-LURJTMIESA-N","(2S)-2-acetamido-4-methylsulfanylbutanoic acid",0.1,"191.06161445","N-Acetyl-L-methionine"
445063,"C11H19NO9","CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O","CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O","InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1","SQVRNKJHWKZAKO-PFQGKNLYSA-N","(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",-3.5,"309.10598118","5-N-Acetyl-beta-D-neuraminic acid"
74839,"C11H13NO3","CC(=O)NC(CC1=CC=CC=C1)C(=O)O","CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O","InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1","CBQJSKKFNMDLON-JTQLQIEISA-N","(2S)-2-acetamido-3-phenylpropanoic acid",0.6,"207.08954328","N-Acetyl-L-phenylalanine"
322640,"C7H11NO3","CC(=O)N1CCCC1C(=O)O","CC(=O)N1CCCC1C(=O)O","InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)","GNMSLDIYJOSUSW-UHFFFAOYSA-N","1-acetylpyrrolidine-2-carboxylic acid",-0.7,"157.07389321","1-Acetylproline"
122356,"C6H14N2O","CC(=O)NCCCCN","CC(=O)NCCCCN","InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)","KLZGKIDSEJWEDW-UHFFFAOYSA-N","N-(4-aminobutyl)acetamide",-0.7,"130.110613074","N-acetylputrescine"
352294,"C5H9NO4","CC(=O)NC(CO)C(=O)O","CC(=O)NC(CO)C(=O)O","InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)","JJIHLJJYMXLCOY-UHFFFAOYSA-N","2-acetamido-3-hydroxypropanoic acid",-1.2,"147.05315777","2-Acetamido-3-hydroxypropanoic acid"
903,"C12H14N2O2","CC(=O)NCCC1=CNC2=C1C=C(C=C2)O","CC(=O)NCCC1=CNC2=C1C=C(C=C2)O","InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)","MVAWJSIDNICKHF-UHFFFAOYSA-N","N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide",0.5,"218.105527694","N-Acetyl-5-hydroxytryptamine"
99715,"C6H10N2O4","CC(=O)NC(CC(=O)N)C(=O)O","CC(=O)N[C@@H](CC(=O)N)C(=O)O","InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1","HXFOXFJUNFFYMO-BYPYZUCNSA-N","(2S)-2-acetamido-4-amino-4-oxobutanoic acid",-1.8,"174.06405680","N-Acetylasparagine"
92907,"C8H16N2O3","CC(=O)NC(CCCCN)C(=O)O","CC(=O)N[C@@H](CCCCN)C(=O)O","InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1","VEYYWZRYIYDQJM-ZETCQYMHSA-N","(2S)-2-acetamido-6-aminohexanoic acid",-4.4,"188.11609238","N-alpha-Acetyl-L-lysine"
439750,"C6H11NO3S","CSCCC(C(=O)O)NC=O","CSCC[C@@H](C(=O)O)NC=O","InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1","PYUSHNKNPOHWEZ-YFKPBYRVSA-N","(2S)-2-formamido-4-methylsulfanylbutanoic acid",0.2,"177.04596439","N-Formylmethionine"
439377,"C6H11NO4","CNC(CCC(=O)O)C(=O)O","CN[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1","XLBVNMSMFQMKEY-BYPYZUCNSA-N","(2S)-2-(methylamino)pentanedioic acid",-3,"161.06880783","N-Methyl-L-glutamic acid"
22880,"C5H9NO4","CNC(CC(=O)O)C(=O)O","CN[C@H](CC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1","HOKKHZGPKSLGJE-GSVOUGTGSA-N","(2R)-2-(methylamino)butanedioic acid",-3.4,"147.05315777","N-methyl-D-aspartic acid"
6088,"C11H14N2","CNCCC1=CNC2=CC=CC=C21","CNCCC1=CNC2=CC=CC=C21","InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3","NCIKQJBVUNUXLW-UHFFFAOYSA-N","2-(1H-indol-3-yl)-N-methylethanamine",2.1,"174.115698455","N-Methyltryptamine"
123831,"C8H18N4O2","CN(C)C(=NCCCC(C(=O)O)N)N","CN(C)C(=NCCC[C@@H](C(=O)O)N)N","InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1","YDGMGEXADBMOMJ-LURJTMIESA-N","(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid",-3.6,"202.14297583","N,N-dimethylarginine"
673,"C4H9NO2","CN(C)CC(=O)O","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","FFDGPVCHZBVARC-UHFFFAOYSA-N","2-(dimethylamino)acetic acid",-2.9,"103.063328530","N,N-dimethylglycine"
118412,"C6H13NO2","CCOC(=O)CN(C)C","CCOC(=O)CN(C)C","InChI=1S/C6H13NO2/c1-4-9-6(8)5-7(2)3/h4-5H2,1-3H3","BGCNBOFPABQGNG-UHFFFAOYSA-N","ethyl 2-(dimethylamino)acetate",0.6,"131.094628657","N,N-Dimethylglycine ethyl ester"
159660,"C9H21N2O2+","C[N+](C)(C)CCCCC(C(=O)O)N","C[N+](C)(C)CCCCC(C(=O)O)N","InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1","MXNRLFUSFKVQSK-UHFFFAOYSA-O","(5-amino-5-carboxypentyl)-trimethylazanium",-2.1,"189.160302917","Laminine"
916,"C12H28N4O","CC(=O)NCCCNCCCCNCCCN","CC(=O)NCCCNCCCCNCCCN","InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)","GUNURVWAJRRUAV-UHFFFAOYSA-N","N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide",-0.8,"244.22631153","N1-acetylspermine"
92180,"C10H13N5","CC(=CCNC1=NC=NC2=C1NC=N2)C","CC(=CCNC1=NC=NC2=C1NC=N2)C","InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)","HYVABZIGRDEKCD-UHFFFAOYSA-N","N-(3-methylbut-2-enyl)-7H-purin-6-amine",2.1,"203.11709544","N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine"
929,"C21H29N7O17P3+","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N","InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1","XJLXINKUBYWONI-UHFFFAOYSA-O","[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",-7,"744.08327848","beta-NADP-sodium salt"
5884,"C21H30N7O17P3","C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O","C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O","InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","ACFIXJIJDZMPPO-NNYOXOHSSA-N","[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",-6.8,"745.09110351","NADPH"
931,"C10H8","C1=CC=C2C=CC=CC2=C1","C1=CC=C2C=CC=CC2=C1","InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H","UFWIBTONFRDIAS-UHFFFAOYSA-N","naphthalene",3.3,"128.062600255","Naphthalene"
156391,"C14H14O3","CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O","C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O","InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1","CMWTZPSULFXXJA-VIFPVBQESA-N","(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid",3.3,"230.094294304","Naproxen"
439246,"C15H12O5","C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O","C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1","FTVWIRXFELQLPI-ZDUSSCGKSA-N","(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",2.4,"272.06847348","Naringenin"
442428,"C27H32O14","CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O","C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O","InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1","DFPMSGMNTNDNHN-ZPHOTFPESA-N","(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",-0.5,"580.17920569","Naringin"
5281120,"C24H46O2","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O","CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O","InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-","GWHCXVQVJPWHRF-KTKRTIGZSA-N","(Z)-tetracos-15-enoic acid",9.8,"366.349780706","Nervonic acid"
25077406,"C78H121N21O20","CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5","CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5","InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1","PCJGZPGTCUMMOT-ISULXFBGSA-N","(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid",-3.7,"1671.90967533","Neurotensin"
936,"C6H6N2O","C1=CC(=CN=C1)C(=O)N","C1=CC(=CN=C1)C(=O)N","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)","DFPAKSUCGFBDDF-UHFFFAOYSA-N","pyridine-3-carboxamide",-0.4,"122.048012819","Nicotinamide"
135421870,"C21H27N6O15P2+","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N","InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1","DGVSIBCCYUVRNA-UHFFFAOYSA-O","[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate",-6.2,"665.10096317","Deaminocozymase"
135398705,"C21H27N6O15P2+","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N","C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N","InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","DGVSIBCCYUVRNA-NNYOXOHSSA-O","[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate",-6.2,"665.10096317","Nicotinamide hypoxanthine dinucleotide"
14181,"C11H16N2O8P+","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N","C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N","InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1","DAYLJWODMCOQEW-TURQNECASA-O","[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.4,"335.06442747","beta-Nicotinamide ribose monophosphate"
938,"C6H5NO2","C1=CC(=CN=C1)C(=O)O","C1=CC(=CN=C1)C(=O)O","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","PVNIIMVLHYAWGP-UHFFFAOYSA-N","pyridine-3-carboxylic acid",0.4,"123.032028402","Nicotinic acid"
123953,"C21H28N6O18P3+","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O","C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O","InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1","QOTXBMGJKFVZRD-HISDBWNOSA-O","1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid",-6.4,"745.06729406","Naadp"
439260,"C8H11NO3","C1=CC(=C(C=C1C(CN)O)O)O","C1=CC(=C(C=C1[C@H](CN)O)O)O","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1","SFLSHLFXELFNJZ-QMMMGPOBSA-N","4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol",-1.2,"169.07389321","Norepinephrine"
1237,"C9H13NO3","COC1=C(C=CC(=C1)C(CN)O)O","COC1=C(C=CC(=C1)C(CN)O)O","InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3","YNYAYWLBAHXHLL-UHFFFAOYSA-N","4-(2-amino-1-hydroxyethyl)-2-methoxyphenol",-0.9,"183.08954328","Normetanephrine"
5942,"C6H17N3","C(CN)CNCCCN","C(CN)CNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","OTBHHUPVCYLGQO-UHFFFAOYSA-N","N'-(3-aminopropyl)propane-1,3-diamine",-1.4,"131.142247555","Bis(3-aminopropyl)amine"
65098,"C5H11NO2","CCCC(C(=O)O)N","CCC[C@@H](C(=O)O)N","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","SNDPXSYFESPGGJ-BYPYZUCNSA-N","(2S)-2-aminopentanoic acid",-2.1,"117.078978594","Norvaline"
2,"C9H18NO4+","CC(=O)OC(CC(=O)O)C[N+](C)(C)C","CC(=O)OC(CC(=O)O)C[N+](C)(C)C","InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1","RDHQFKQIGNGIED-UHFFFAOYSA-O","(2-acetyloxy-3-carboxypropyl)-trimethylazanium",-0.3,"204.12358306","1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt"
99478,"C5H9NO4","CC(=O)OCC(C(=O)O)N","CC(=O)OC[C@@H](C(=O)O)N","InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1","VZXPDPZARILFQX-BYPYZUCNSA-N","(2S)-3-acetyloxy-2-aminopropanoic acid",-3.5,"147.05315777","O-acetyl-L-serine"
1015,"C2H8NO4P","C(COP(=O)(O)O)N","C(COP(=O)(O)O)N","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","SUHOOTKUPISOBE-UHFFFAOYSA-N","2-aminoethyl dihydrogen phosphate",-4.8,"141.01909473","2-Aminoethyl dihydrogen phosphate"
68841,"C3H8NO6P","C(C(C(=O)O)N)OP(=O)(O)O","C([C@@H](C(=O)O)N)OP(=O)(O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","BZQFBWGGLXLEPQ-REOHCLBHSA-N","(2S)-2-amino-3-phosphonooxypropanoic acid",-5.1,"185.00892397","Dexfosfoserine"
439406,"C8H13NO6","C(COC(=O)CCC(=O)O)C(C(=O)O)N","C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N","InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1","GNISQJGXJIDKDJ-YFKPBYRVSA-N","(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid",-3.7,"219.07428713","O-succinyl-L-homoserine"
445639,"C18H34O2","CCCCCCCCC=CCCCCCCCC(=O)O","CCCCCCCC/C=C\CCCCCCCC(=O)O","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-","ZQPPMHVWECSIRJ-KTKRTIGZSA-N","(Z)-octadec-9-enoic acid",6.5,"282.255880323","Oleic acid"
5283468,"C21H40O4","CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O","CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O","InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-","RZRNAYUHWVFMIP-KTKRTIGZSA-N","2,3-dihydroxypropyl (Z)-octadec-9-enoate",6.5,"356.29265975","Glyceryl monooleate"
3080584,"C20H32O2","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)","HQPCSDADVLFHHO-UHFFFAOYSA-N","icosa-8,11,14,17-tetraenoic acid",6.3,"304.240230259","8,11,14,17-Eicosatetraenoic acid"
79034,"C12H24O3","C(CCCCCC(=O)O)CCCCCO","C(CCCCCC(=O)O)CCCCCO","InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)","ZDHCZVWCTKTBRY-UHFFFAOYSA-N","12-hydroxydodecanoic acid",3.6,"216.17254462","12-Hydroxydodecanoic acid"
7018721,"C11H19N3O6","CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N","CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N","InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1","JCMUOFQHZLPHQP-BQBZGAKWSA-N","(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid",-3.9,"289.12738533","Ophthalmic acid"
967,"C5H4N2O4","C1=C(NC(=O)NC1=O)C(=O)O","C1=C(NC(=O)NC1=O)C(=O)O","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","PXQPEWDEAKTCGB-UHFFFAOYSA-N","2,4-dioxo-1H-pyrimidine-6-carboxylic acid",-1.4,"156.01710661","Orotic acid"
71,"C6H8O5","C(CC(=O)C(=O)O)CC(=O)O","C(CC(=O)C(=O)O)CC(=O)O","InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)","FGSBNBBHOZHUBO-UHFFFAOYSA-N","2-oxohexanedioic acid",-0.5,"160.03717335","2-Oxoadipic acid"
439685,"C5H7NO3","C1CC(=O)NC1C(=O)O","C1CC(=O)N[C@H]1C(=O)O","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1","ODHCTXKNWHHXJC-GSVOUGTGSA-N","(2R)-5-oxopyrrolidine-2-carboxylic acid",-0.8,"129.042593085","D-Pyroglutamic acid"
439302,"C43H66N12O12S2","CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N","CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N","InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1","XNOPRXBHLZRZKH-DSZYJQQASA-N","(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide",-2.6,"1006.43645793","Oxytocin"
439559,"C12H22O11","C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1","PVXPPJIGRGXGCY-TZLCEDOOSA-N","(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol",-4.3,"342.11621151","Palatinose"
985,"C16H32O2","CCCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCCC(=O)O","InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)","IPCSVZSSVZVIGE-UHFFFAOYSA-N","hexadecanoic acid",6.4,"256.240230259","Palmitic acid"
445638,"C16H30O2","CCCCCCC=CCCCCCCCC(=O)O","CCCCCC/C=C\CCCCCCCC(=O)O","InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-","SECPZKHBENQXJG-FPLPWBNLSA-N","(Z)-hexadec-9-enoic acid",6.4,"254.224580195","Palmitoleic acid"
462,"C23H46NO4+","CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C","CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C","InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1","XOMRRQXKHMYMOC-UHFFFAOYSA-O","(3-carboxy-2-hexadecanoyloxypropyl)-trimethylazanium",7.1,"400.34268395","[3-Carboxy-2-(1-oxohexadecoxy)propyl]-trimethylammonium"
4687,"C7H8N4O2","CN1C=NC2=C1C(=O)N(C(=O)N2)C","CN1C=NC2=C1C(=O)N(C(=O)N2)C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)","QUNWUDVFRNGTCO-UHFFFAOYSA-N","1,7-dimethyl-3H-purine-2,6-dione",-0.2,"180.06472551","Paraxanthine"
4584010,"C30H61NO8P+","CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC","CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC","InChI=1S/C30H60NO8P/c1-6-8-10-12-14-16-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1","XCCDCYFQYUARAY-UHFFFAOYSA-O","2-[2,3-di(undecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",8.1,"594.41347990","1,2-Diundecanoyl-sn-glycero-3-phosphocholine, ~99%"
5313207,"C26H53NO8P+","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C","InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/p+1/t25-/m1/s1","XPAXRSJGGFVTFM-RUZDIDTESA-O","2-[[(2R)-2-acetyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",6.2,"538.35087965","O-(1-O-Palmitoyl-2-O-acetyl-L-glycero-3-phospho)choline"
108157,"C26H55NO7P+","CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C","CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C","InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/p+1/t26-/m1/s1","HVAUUPRFYPCOCA-AREMUKBSSA-O","2-[[(2R)-2-acetyloxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",6.6,"524.37161509","2-[[(2R)-2-acetyloxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium"
53851080,"C40H77NO8P+","CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC","CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC","InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/p+1/t38-/m1/s1","GPWHCUUIQMGELX-KXQOOQHDSA-O","2-[[(2R)-2,3-di(hexadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",11.7,"730.53868041","2-[[(2R)-2,3-di(hexadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium"
5313469,"C42H83NO8P+","CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C","InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m1/s1","RRVPPYNAZJRZFR-VYOBOKEXSA-O","2-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",13.7,"760.58563060","O-[1-O-[(Z)-9-Octadecenoyl]-2-O-hexadecanoyl-L-glycero-3-phospho]choline"
5313462,"C44H85NO8P+","CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC","CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC","InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+","SNKAWJBJQDLSFF-DQPVQCHKSA-O","2-[2,3-bis[[(E)-octadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",13.8,"786.60128067","2-[2,3-bis[[(E)-octadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium"
2733536,"C28H59NO7P+","CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C","CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C","InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/p+1/t28-/m1/s1","ZXCIEWBDUAPBJF-MUUNZHRXSA-O","2-[[(2R)-2-acetyloxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",7.7,"552.40291522","O-(1-O-Octadecyl-2-O-acetyl-L-glycero-3-phospho)choline"
38479,"C13H19N3O4","CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]","CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]","InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3","CHIFOSRWCNZCFN-UHFFFAOYSA-N","3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline",5.2,"281.13755610","Pendimethalin"
13849,"C15H30O2","CCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCC(=O)O","InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)","WQEPLUUGTLDZJY-UHFFFAOYSA-N","pentadecanoic acid",5.8,"242.224580195","Pentadecanoic acid"
11050,"C13H8O","C1=CC2=C3C(=C1)C=CC(=O)C3=CC=C2","C1=CC2=C3C(=C1)C=CC(=O)C3=CC=C2","InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H","WWBGWPHHLRSTFI-UHFFFAOYSA-N","phenalen-1-one",3.2,"180.057514874","Phenalen-1-one"
9142,"C20H12","C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2","C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2","InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H","CSHWQDPOILHKBI-UHFFFAOYSA-N","perylene",5.8,"252.093900383","Perylene"
5281125,"C18H34O2","CCCCCCCCCCCC=CCCCCC(=O)O","CCCCCCCCCCC/C=C\CCCCC(=O)O","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-","CNVZJPUDSLNTQU-SEYXRHQNSA-N","(Z)-octadec-6-enoic acid",7.3,"282.255880323","Petroselinic acid"
23425900,"C46H91O10P","CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C","CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C","InChI=1S/C46H91O10P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-45(49)53-33-44(34-55-57(51,52)54-32-43(48)31-47)56-46(50)30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44,47-48H,11-34H2,1-10H3,(H,51,52)/t37?,38?,39?,40?,41?,42?,43?,44-/m1/s1","NJULMYMPKKHCAI-QASOXZEZSA-N","[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate",14.6,"834.63498609","3-O-[1-O,2-O-Bis(3,7,11,15-tetramethylhexadecanoyl)-L-glycero-3-phospho]glycerol"
995,"C14H10","C1=CC=C2C(=C1)C=CC3=CC=CC=C32","C1=CC=C2C(=C1)C=CC3=CC=CC=C32","InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H","YNPNZTXNASCQKK-UHFFFAOYSA-N","phenanthrene",4.5,"178.078250319","Phenanthrene"
92258,"C13H16N2O4","C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O","C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O","InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1","JFLIEFSWGNOPJJ-JTQLQIEISA-N","(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid",0,"264.11100700","Phenylacetylglutamine"
1014,"C5H15NO4P+","C[N+](C)(C)CCOP(=O)(O)O","C[N+](C)(C)CCOP(=O)(O)O","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1","YHHSONZFOIEMCP-UHFFFAOYSA-O","trimethyl(2-phosphonooxyethyl)azanium",-1.5,"184.07386996","Phosphocholine"
587,"C4H10N3O5P","CN(CC(=O)O)C(=NP(=O)(O)O)N","CN(CC(=O)O)C(=NP(=O)(O)O)N","InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)","DRBBFCLWYRJSJZ-UHFFFAOYSA-N","2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid",-2.6,"211.03580743","Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-"
1005,"C3H5O6P","C=C(C(=O)O)OP(=O)(O)O","C=C(C(=O)O)OP(=O)(O)O","InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)","DTBNBXWJWCWCIK-UHFFFAOYSA-N","2-phosphonooxyprop-2-enoic acid",-1.1,"167.98237487","Phosphoenolpyruvate"
577403,"C9H13N","CC(C1=CC=CC=C1)NC","CC(C1=CC=CC=C1)NC","InChI=1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3","RCSSHZGQHHEHPZ-UHFFFAOYSA-N","N-methyl-1-phenylethanamine",1.7,"135.104799419","N-Methyl-1-phenylethanamine"
546,"C2H5O5P","C(C(=O)O)P(=O)(O)O","C(C(=O)O)P(=O)(O)O","InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)","XUYJLQHKOGNDPB-UHFFFAOYSA-N","2-phosphonoacetic acid",-2,"139.98746025","Phosphonoacetic acid"
890,"C6H18O24P6","C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O","C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O","InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)","IMQLKJBTEOYOSI-UHFFFAOYSA-N","(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate",-10.3,"659.86137342","Phytic acid"
15965,"C6H3Cl3N2O2","C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N","C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N","InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)","NQQVFXUMIDALNH-UHFFFAOYSA-N","4-amino-3,5,6-trichloropyridine-2-carboxylic acid",2.2,"239.926010","Picloram"
4101463,"C16H14O4","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O","InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3","ORJDDOBAOGKRJV-UHFFFAOYSA-N","5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one",3.1,"270.08920892","5-Hydroxy-7-methoxyflavanone"
8955,"C21H32O2","CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C","CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C","InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1","ORNBQBCIOKFOEO-QGVNFLHTSA-N","1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone",4.2,"316.240230259","Pregnenolone"
105074,"C21H32O5S","CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C","CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C","InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1","DIJBBUIOWGGQOP-QGVNFLHTSA-N","[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate",3.8,"396.19704529","Pregnenolone sulfate"
5994,"C21H30O2","CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C","CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C","InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1","RJKFOVLPORLFTN-LEKSSAKUSA-N","(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",3.9,"314.224580195","Progesterone"
448457,"C20H32O5","CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O","CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1","BHMBVRSPMRCCGG-OUTUXVNYSA-N","(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid",2.6,"352.22497412","prostaglandin D2"
5280363,"C20H34O5","CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O","CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","PXGPLTODNUVGFL-YNNPMVKQSA-N","(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",2.7,"354.24062418","Dinoprost"
5280883,"C20H32O6","CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO","CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)OO","InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","SGUKUZOVHSFKPH-YNNPMVKQSA-N","(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid",3.8,"368.21988874","prostaglandin G2"
445049,"C20H32O5","CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O","CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","YIBNHAJFJUQSRA-YNNPMVKQSA-N","(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid",3.8,"352.22497412","Prostaglandin h2"
5282411,"C20H32O5","CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O","CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O","InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1","KAQKFAOMNZTLHT-OZUDYXHBSA-N","(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid",2.9,"352.22497412","Epoprostenol"
1040,"C34H36N4O4","CC1C(C2=NC1=CC3=NC(=CC4=C(C(C(=CC5=NC(=C2)C(=C5C=C)C)N4)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C","CC1C(C2=NC1=CC3=NC(=CC4=C(C(C(=CC5=NC(=C2)C(=C5C=C)C)N4)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C","InChI=1S/C34H36N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-17,20-21,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)","GZDJKIQNAAIOJW-UHFFFAOYSA-N","3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-3,12,13,21-tetrahydroporphyrin-2-yl]propanoic acid",2.6,"564.27365564","3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-3,12,13,21-tetrahydroporphyrin-2-yl]propanoic acid"
5281804,"C16H12O5","COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O","COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O","InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","KQMVAGISDHMXJJ-UHFFFAOYSA-N","5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one",3,"284.06847348","Prunetin"
441036,"C6H12O6","C1C(C(C(C(O1)(CO)O)O)O)O","C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1","LKDRXBCSQODPBY-JDJSBBGDSA-N","(3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.8,"180.06338810","D-Psicose"
135398660,"C6H5N5O","C1=CN=C2C(=N1)C(=O)NC(=N2)N","C1=CN=C2C(=N1)C(=O)NC(=N2)N","InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)","HNXQXTQTPAJEJL-UHFFFAOYSA-N","2-amino-3H-pteridin-4-one",-1.4,"163.04940980","Pterin"
1044,"C5H4N4","C1=C2C(=NC=N1)N=CN2","C1=C2C(=NC=N1)N=CN2","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N","7H-purine",-0.4,"120.043596145","Purine"
31423,"C16H10","C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2","C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2","InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H","BBEAQIROQSPTKN-UHFFFAOYSA-N","pyrene",4.9,"202.078250319","Pyrene"
160814,"C16H8O2","C1=CC2=C3C(=C1)C(=O)C(=O)C4=CC=CC(=C43)C=C2","C1=CC2=C3C(=C1)C(=O)C(=O)C4=CC=CC(=C43)C=C2","InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H","JKCATVQPENLMQJ-UHFFFAOYSA-N","pyrene-4,5-dione",3.2,"232.052429494","Pyrene-4,5-dione"
1050,"C8H9NO3","CC1=NC=C(C(=C1O)C=O)CO","CC1=NC=C(C(=C1O)C=O)CO","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3","RADKZDMFGJYCBB-UHFFFAOYSA-N","3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde",0,"167.058243149","Pyridoxal"
1051,"C8H10NO6P","CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O","CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O","InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)","NGVDGCNFYWLIFO-UHFFFAOYSA-N","(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate",-1.1,"247.02457404","Pyridoxal phosphate"
1052,"C8H12N2O2","CC1=NC=C(C(=C1O)CN)CO","CC1=NC=C(C(=C1O)CN)CO","InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3","NHZMQXZHNVQTQA-UHFFFAOYSA-N","4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol",-1,"168.089877630","Pyridoxamine"
1054,"C8H11NO3","CC1=NC=C(C(=C1O)CO)CO","CC1=NC=C(C(=C1O)CO)CO","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","LXNHXLLTXMVWPM-UHFFFAOYSA-N","4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol",-0.8,"169.07389321","Pyridoxine"
289,"C6H6O2","C1=CC=C(C(=C1)O)O","C1=CC=C(C(=C1)O)O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","YCIMNLLNPGFGHC-UHFFFAOYSA-N","benzene-1,2-diol",0.9,"110.036779430","Catechol"
7405,"C5H7NO3","C1CC(=O)NC1C(=O)O","C1CC(=O)N[C@@H]1C(=O)O","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1","ODHCTXKNWHHXJC-VKHMYHEASA-N","(2S)-5-oxopyrrolidine-2-carboxylic acid",-0.8,"129.042593085","L-Pyroglutamic acid"
1023,"H4O7P2","OP(=O)(O)OP(=O)(O)O","OP(=O)(O)OP(=O)(O)O","InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)","XPPKVPWEQAFLFU-UHFFFAOYSA-N","phosphono dihydrogen phosphate",-3.2,"177.94322646","Pyrophosphoric acid"
12473,"C5H5NO2","C1=CNC(=C1)C(=O)O","C1=CNC(=C1)C(=O)O","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","WRHZVMBBRYBTKZ-UHFFFAOYSA-N","1H-pyrrole-2-carboxylic acid",0.8,"111.032028402","Pyrrole-2-carboxylic acid"
6508,"C7H12O6","C1C(C(C(CC1(C(=O)O)O)O)O)O","C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1","AAWZDTNXLSGCEK-LNVDRNJUSA-N","(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid",-2.4,"192.06338810","Quinic acid"
1066,"C7H5NO4","C1=CC(=C(N=C1)C(=O)O)C(=O)O","C1=CC(=C(N=C1)C(=O)O)C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","GJAWHXHKYYXBSV-UHFFFAOYSA-N","pyridine-2,3-dicarboxylic acid",0.2,"167.02185764","Quinolinic acid"
16133225,"C85H123N21O20","CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N","CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N","InChI=1S/C85H123N21O20/c1-11-48(10)70(105-78(119)62(35-51-23-27-55(109)28-24-51)100-80(121)68(46(6)7)103-72(113)57(19-15-29-91-85(87)88)94-71(112)56(86)38-67(110)111)82(123)101-64(37-53-40-90-43-93-53)83(124)106-30-16-20-66(106)79(120)98-60(33-49-17-13-12-14-18-49)74(115)97-63(36-52-39-89-42-92-52)76(117)95-58(31-44(2)3)73(114)96-59(32-45(4)5)77(118)104-69(47(8)9)81(122)99-61(34-50-21-25-54(108)26-22-50)75(116)102-65(41-107)84(125)126/h12-14,17-18,21-28,39-40,42-48,56-66,68-70,107-109H,11,15-16,19-20,29-38,41,86H2,1-10H3,(H,89,92)(H,90,93)(H,94,112)(H,95,117)(H,96,114)(H,97,115)(H,98,120)(H,99,122)(H,100,121)(H,101,123)(H,102,116)(H,103,113)(H,104,118)(H,105,119)(H,110,111)(H,125,126)(H4,87,88,91)","XJFQCYIFOWHHFN-UHFFFAOYSA-N","3-amino-4-[[5-carbamimidamido-1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid",0.8,"1757.92532540","Angiotensinogen"
5770,"C33H40N2O9","COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC","CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC","InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1","QEVHRUUCFGRFIF-MDEJGZGSSA-N","methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",4,"608.27338086","Reserpine"
53394122,"C22H32O5","CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O","CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O","InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)","OIWTWACQMDFHJG-UHFFFAOYSA-N","7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid",3.1,"376.22497412","7,8,17-Trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid"
53394040,"C22H32O5","CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O","CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O","InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)","IKFAUGXNBOBQDM-UHFFFAOYSA-N","7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid",3.1,"376.22497412","CID 53394040"
5055,"C8H8O3","CC(=O)OC1=CC=CC(=C1)O","CC(=O)OC1=CC=CC(=C1)O","InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3","ZZPKZRHERLGEKA-UHFFFAOYSA-N","(3-hydroxyphenyl) acetate",1.3,"152.047344113","Resorcinol monoacetate"
444795,"C20H28O2","CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C","InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+","SHGAZHPCJJPHSC-YCNIQYBTSA-N","(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",6.3,"300.208930132","Tretinoin"
12302973,"C6H12O5","CC1C(C(C(C(O1)O)O)O)O","C[C@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6?/m0/s1","SHZGCJCMOBCMKK-CGDLOXFJSA-N","(3R,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol",-2.1,"164.06847348","L-Talomethylose"
6912,"C5H12O5","C(C(C(C(CO)O)O)O)O","C([C@H](C([C@H](CO)O)O)O)O","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?","HEBKCHPVOIAQTA-NGQZWQHPSA-N","(2S,4R)-pentane-1,2,3,4,5-pentol",-2.5,"152.06847348","Xylitol"
493570,"C17H20N4O6","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","AUNGANRZJHBGPY-SCRDCRAPSA-N","7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione",-1.5,"376.13828437","Riboflavin"
643976,"C17H21N4O9P","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O","InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1","FVTCRASFADXXNN-SCRDCRAPSA-N","[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate",-2.6,"456.10461526","Flavin mononucleotide"
5281792,"C18H16O8","C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O","C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O","InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1","DOUMFZQKYFQNTF-WUTVXBCWSA-N","(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid",2.4,"360.08451746","Rosmarinic acid"
6758,"C23H22O6","CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC","CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC","InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1","JUVIOZPCNVVQFO-HBGVWJBISA-N","(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",4.1,"394.14163842","Rotenone"
5280805,"C27H30O16","CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O","C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O","InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","IKGXIBQEEMLURG-NVPNHPEKSA-N","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",-1.3,"610.15338487","Rutin"
607,"C6H10O8","C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O","C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)","DSLZVSRJTYRBFB-UHFFFAOYSA-N","2,3,4,5-tetrahydroxyhexanedioic acid",-2.5,"210.03756727","Tetrahydroxyadipic acid"
5147,"C7H7NO2","C1=CC=C(C(=C1)C(=O)N)O","C1=CC=C(C(=C1)C(=O)N)O","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","2-hydroxybenzamide",1.3,"137.047678466","Salicylamide"
338,"C7H6O3","C1=CC=C(C(=C1)C(=O)O)O","C1=CC=C(C(=C1)C(=O)O)O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","YGSDEFSMJLZEOE-UHFFFAOYSA-N","2-hydroxybenzoic acid",2.3,"138.031694049","Salicylic acid"
54456,"C10H13NO2","CC1C2=CC(=C(C=C2CCN1)O)O","CC1C2=CC(=C(C=C2CCN1)O)O","InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3","IBRKLUSXDYATLG-UHFFFAOYSA-N","1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol",1,"179.094628657","1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol"
5192,"C10H18O4","C(CCCCC(=O)O)CCCC(=O)O","C(CCCCC(=O)O)CCCC(=O)O","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","CXMXRPHRNRROMY-UHFFFAOYSA-N","decanedioic acid",2.1,"202.12050905","Sebacic acid"
161276,"C17H24O10","COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O","COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O","InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1","CSKKDSFETGLMSB-NRZPKYKESA-N","methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate",-1.6,"388.13694696","Secologanin"
115119,"C4H12N2Se2","C(C[Se][Se]CCN)N","C(C[Se][Se]CCN)N","InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2","QNGIKJLVQNCRRC-UHFFFAOYSA-N","2-(2-aminoethyldiselanyl)ethanamine",NA,"247.93309","Selenocystamine"
105024,"C5H11NO2Se","C[Se]CCC(C(=O)O)N","C[Se]CC[C@@H](C(=O)O)N","InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","RJFAYQIBOAGBLC-BYPYZUCNSA-N","(2S)-2-amino-4-methylselanylbutanoic acid",NA,"196.99550","L-selenomethionine"
5202,"C10H12N2O","C1=CC2=C(C=C1O)C(=CN2)CCN","C1=CC2=C(C=C1O)C(=CN2)CCN","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","QZAYGJVTTNCVMB-UHFFFAOYSA-N","3-(2-aminoethyl)-1H-indol-5-ol",0.2,"176.094963011","Serotonin"
8742,"C7H10O5","C1C(C(C(C=C1C(=O)O)O)O)O","C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O","InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1","JXOHGGNKMLTUBP-HSUXUTPPSA-N","(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid",-1.7,"174.05282342","Shikimic acid"
9548602,"C4H10N3O5P","CN(CC(=O)O)C(=NP(=O)(O)O)N","CN(CC(=O)O)/C(=N/P(=O)(O)O)/N","InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)","DRBBFCLWYRJSJZ-UHFFFAOYSA-N","2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid",-2.6,"211.03580743","Phosphocreatine"
92797,"C12H22O11","C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O","InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1","PZDOWFGHCNHPQD-VNNZMYODSA-N","(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal",-5,"342.11621151","2-O-beta-D-Glucopyranosyl-D-glucose"
5780,"C6H14O6","C(C(C(C(C(CO)O)O)O)O)O","C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1","FBPFZTCFMRRESA-JGWLITMVSA-N","(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol",-3.1,"182.07903816","Sorbitol"
441484,"C6H12O6","C1C(C(C(C(O1)(CO)O)O)O)O","C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1","LKDRXBCSQODPBY-BGPJRJDNSA-N","(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol",-2.8,"180.06338810","alpha-L-Sorbopyranose"
60464,"C19H22F2N4O3","CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F","C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F","InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+","DZZWHBIBMUVIIW-DTORHVGOSA-N","5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid",0.1,"392.16599690","Sparfloxacin"
1102,"C7H19N3","C(CCNCCCN)CN","C(CCNCCCN)CN","InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2","ATHGHQPFGPMSJY-UHFFFAOYSA-N","N'-(3-aminopropyl)butane-1,4-diamine",-1,"145.157897619","Spermidine"
1103,"C10H26N4","C(CCNCCCN)CNCCCN","C(CCNCCCN)CNCCCN","InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2","PFNFFQXMRSDOHW-UHFFFAOYSA-N","N,N'-bis(3-aminopropyl)butane-1,4-diamine",-1.1,"202.21574685","Spermine"
91486,"C18H39NO2","CCCCCCCCCCCCCCCC(C(CO)N)O","CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O","InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1","OTKJDMGTUTTYMP-ZWKOTPCHSA-N","(2S,3R)-2-aminooctadecane-1,3-diol",5.8,"301.298079487","Sphinganine"
439531,"C24H42O21","C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O","C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O","InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1","UQZIYBXSHAGNOE-XNSRJBNMSA-N","(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",-8,"666.22185834","Stachyose"
5281,"C18H36O2","CCCCCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCCCCC(=O)O","InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)","QIQXTHQIDYTFRH-UHFFFAOYSA-N","octadecanoic acid",7.4,"284.271530387","Stearic acid"
10457,"C8H14O4","C(CCCC(=O)O)CCC(=O)O","C(CCCC(=O)O)CCC(=O)O","InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)","TYFQFVWCELRYAO-UHFFFAOYSA-N","octanedioic acid",1,"174.08920892","Suberic acid"
36511,"C63H98N18O13S","CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N","CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N","InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1","ADNPLDHMAVUMIW-CUZNLEPHSA-N","(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide",-2.3,"1346.72814643","Substance P"
1110,"C4H6O4","C(CC(=O)O)C(=O)O","C(CC(=O)O)C(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","KDYFGRWQOYBRFD-UHFFFAOYSA-N","butanedioic acid",-0.6,"118.02660867","Succinic acid"
5988,"C12H22O11","C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O","InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1","CZMRCDWAGMRECN-UGDNZRGBSA-N","(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",-3.7,"342.11621151","Sucrose"
5323,"C12H14N4O4S","COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC","COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC","InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)","ZZORFUFYDOWNEF-UHFFFAOYSA-N","4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide",1.6,"310.07357611","Sulfadimethoxine"
5324,"C7H10N4O2S","C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N","C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N","InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)","BRBKOPJOKNSWSG-UHFFFAOYSA-N","2-(4-aminophenyl)sulfonylguanidine",-0.7,"214.05244675","Sulfaguanidine"
5327,"C12H14N4O2S","CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C","CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C","InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","ASWVTGNCAZCNNR-UHFFFAOYSA-N","4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide",0.3,"278.08374688","Sulfamethazine"
5333,"C6H8N2O2S","C1=CC(=CC=C1N)S(=O)(=O)N","C1=CC(=CC=C1N)S(=O)(=O)N","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","FDDDEECHVMSUSB-UHFFFAOYSA-N","4-aminobenzenesulfonamide",-0.6,"172.03064868","Sulfanilamide"
5343,"C12H14N4O2S","CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N","CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N","InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","YZMCKZRAOLZXAZ-UHFFFAOYSA-N","4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide",1.2,"278.08374688","Sulfisomidine"
4388803,"C24H40O6S","CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C","CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C","InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)","AXDXVEYHEODSPN-UHFFFAOYSA-N","4-(10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid",5.9,"456.25456017","SLCA-Sulfolithocholic acid"
68077,"C20H20O7","COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC","COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC","InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3","ULSUXBXHSYSGDT-UHFFFAOYSA-N","5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one",3,"372.12090297","Tangeretin"
1123,"C2H7NO3S","C(CS(=O)(=O)O)N","C(CS(=O)(=O)O)N","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N","2-aminoethanesulfonic acid",-4.1,"125.01466426","Taurine"
13450,"C10H19N5S","CCNC1=NC(=NC(=N1)SC)NC(C)(C)C","CCNC1=NC(=NC(=N1)SC)NC(C)(C)C","InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)","IROINLKCQGIITA-UHFFFAOYSA-N","2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine",3.7,"241.13611680","Terbutryn"
5405,"C32H41NO2","CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O","CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O","InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3","GUGOEEXESWIERI-UHFFFAOYSA-N","1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol",6.6,"471.313729551","Terfenadine"
54675776,"C22H24N2O8","CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O","C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O","InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1","NWXMGUDVXFXRIG-WESIUVDSSA-N","(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",-2,"444.15326573","Tetracycline"
28337,"C40H84N+","CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC","CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC","InChI=1S/C40H84N/c1-5-9-13-17-21-25-29-33-37-41(38-34-30-26-22-18-14-10-6-2,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h5-40H2,1-4H3/q+1","LKVHMIDEEJWEAI-UHFFFAOYSA-N","tetrakis-decylazanium",18.3,"578.66037668","1-Decanaminium, N,N,N-tris(decyl)-"
3014872,"C48H100N+","CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC","CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC","InChI=1S/C48H100N/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-48H2,1-4H3/q+1","UOBBAWATEUXIQF-UHFFFAOYSA-N","tetradodecylazanium",22.6,"690.78557719","1-Dodecanaminium, N,N,N-tridodecyl-"
77072,"C28H60N+","CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC","CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC","InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1","YFZDLRVCXDBOPH-UHFFFAOYSA-N","tetraheptylazanium",11.8,"410.472575918","Tetraheptylammonium"
4195268,"C64H132N+","CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC","InChI=1S/C64H132N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3/q+1","BEUGLNAPLFMOJS-UHFFFAOYSA-N","tetrahexadecylazanium",31.3,"915.03597821","Tetrahexadecylaminium"
3017420,"C72H148N+","CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC","CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC","InChI=1S/C72H148N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3/q+1","KNANANSBRPCBAH-UHFFFAOYSA-N","tetraoctadecylazanium",35.6,"1027.16117873","1-Octadecanaminium, N,N,N-trioctadecyl-"
2734118,"C32H68N+","CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC","CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC","InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1","CHYBTAZWINMGHA-UHFFFAOYSA-N","tetraoctylazanium",13.9,"466.535176173","N,N,N-Trioctyloctan-1-Aminium"
5429,"C7H8N4O2","CN1C=NC2=C1C(=O)NC(=O)N2C","CN1C=NC2=C1C(=O)NC(=O)N2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","YAPQBXQYLJRXSA-UHFFFAOYSA-N","3,7-dimethylpurine-2,6-dione",-0.8,"180.06472551","Theobromine"
2153,"C7H8N4O2","CN1C2=C(C(=O)N(C1=O)C)NC=N2","CN1C2=C(C(=O)N(C1=O)C)NC=N2","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","ZFXYFBGIUFBOJW-UHFFFAOYSA-N","1,3-dimethyl-7H-purine-2,6-dione",0,"180.06472551","Theophylline"
5430,"C10H7N3S","C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3","C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3","InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)","WJCNZQLZVWNLKY-UHFFFAOYSA-N","4-(1H-benzimidazol-2-yl)-1,3-thiazole",2.5,"201.03606841","Thiabendazole"
1130,"C12H17N4OS+","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO","InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1","JZRWCGZRTZMZEH-UHFFFAOYSA-N","2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol",1,"265.11230735","Thiamine"
1131,"C12H18N4O4PS+","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O","InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1","HZSAJDVWZRBGIF-UHFFFAOYSA-O","2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate",-0.1,"345.07863824","Thiamine monophosphate"
1132,"C12H19N4O7P2S+","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O","InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1","AYEKOFBPNLCAJY-UHFFFAOYSA-O","2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate",-1.2,"425.04496913","Thiamine diphosphate"
5778,"C6H6N4S","CSC1=NC=NC2=C1NC=N2","CSC1=NC=NC2=C1NC=N2","InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)","UIJIQXGRFSPYQW-UHFFFAOYSA-N","6-methylsulfanyl-7H-purine",1.1,"166.03131738","6-Methylmercaptopurine"
5280890,"C20H34O6","CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O","CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)C/C=C\CCCC(=O)O)O","InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1","XNRNNGPBEPRNAR-VTCRGFIFSA-N","(Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid",2.4,"370.23553880","(Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid"
6438711,"C20H32O6","CCC=CCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O","CC/C=C/CC(/C=C/C1C(C(CC(O1)O)O)C/C=C/CCCC(=O)O)O","InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+","OYPPJMLKAYYWHH-OHVJZDGFSA-N","(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid",1.9,"368.21988874","(5Z,9a,13E,15S,17Z)-9,11,15-trihydroxy-Thromboxa-5,13,17-trien-1-oate"
261491,"C10H16O","CC1C2CC2(CC1=O)C(C)C","C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C","InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1","USMNOWBWPHYOEA-MRTMQBJTSA-N","(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one",2.3,"152.120115130","alpha-Thujone"
5789,"C10H14N2O5","CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O","CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O","InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1","IQFYYKKMVGJFEH-XLPZGREQSA-N","1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",-1.2,"242.09027155","Thymidine"
9700,"C10H15N2O8P","CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O","CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O","InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1","GYOZYWVXFNDGLU-XLPZGREQSA-N","[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate",-2.8,"322.05660244","Thymidine-5'-phosphate"
20571,"C20H16N2","C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)N)N","C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)N)N","InChI=1S/C20H16N2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12H,21-22H2","DDAPSNKEOHDLKB-UHFFFAOYSA-N","1-(2-aminonaphthalen-1-yl)naphthalen-2-amine",4.7,"284.131348519","[1,1'-Binaphthalene]-2,2'-diamine"
1135,"C5H6N2O2","CC1=CNC(=O)NC1=O","CC1=CNC(=O)NC1=O","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","5-methyl-1H-pyrimidine-2,4-dione",-0.6,"126.042927438","Thymine"
638678,"C16H22N6O4","C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N","C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N","InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1","XNSAINXGIQZQOO-SRVKXCTJSA-N","(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide",-2.5,"362.17025320","Protirelin"
5819,"C15H11I4NO4","C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N","C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N","InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1","XUIIKFGFIJCVMT-LBPRGKRZSA-N","(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid",2.4,"776.6867","Levothyroxine"
6441567,"C7H11NO3","CC=C(C)C(=O)NCC(=O)O","C/C=C(\C)/C(=O)NCC(=O)O","InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+","WRUSVQOKJIDBLP-HWKANZROSA-N","2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid",0.3,"157.07389321","Tiglylglycine"
5810,"C5H9NO3","C1C(CNC1C(=O)O)O","C1[C@H](CN[C@@H]1C(=O)O)O","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1","PMMYEEVYMWASQN-DMTCNVIQSA-N","(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid",-3.3,"131.058243149","Hydroxyproline"
444212,"C6H6O6","C(C(=CC(=O)O)C(=O)O)C(=O)O","C(/C(=C\C(=O)O)/C(=O)O)C(=O)O","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+","GTZCVFVGUGFEME-HNQUOIGGSA-N","(E)-prop-1-ene-1,2,3-tricarboxylic acid",-1,"174.01643791","trans-Aconitic acid"
637511,"C9H8O","C1=CC=C(C=C1)C=CC=O","C1=CC=C(C=C1)/C=C/C=O","InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+","KJPRLNWUNMBNBZ-QPJJXVBHSA-N","(E)-3-phenylprop-2-enal",1.9,"132.057514874","Cinnamaldehyde"
1144,"C12H23O14P","C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O","C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O","InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)","LABSPYBHMPDTEL-UHFFFAOYSA-N","[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate",-5.8,"422.08254240","6-o-Phosphonohexopyranosyl hexopyranoside"
3724478,"C12H28N+","CCCC[NH+](CCCC)CCCC","CCCC[NH+](CCCC)CCCC","InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3/p+1","IMFACGCPASFAPR-UHFFFAOYSA-O","tributylazanium",4,"186.222174897","Tributylammonium"
17085,"C23H46O2","CCCCCCCCCCCCCCCCCCCCCCC(=O)O","CCCCCCCCCCCCCCCCCCCCCCC(=O)O","InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)","XEZVDURJDFGERA-UHFFFAOYSA-N","tricosanoic acid",10.2,"354.349780706","Tricosanoic acid"
6422,"C2HF3O2","C(=O)(C(F)(F)F)O","C(=O)(C(F)(F)F)O","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","DTQVDTLACAAQTR-UHFFFAOYSA-N","2,2,2-trifluoroacetic acid",0.9,"113.99286376","Trifluoroacetic acid"
5571,"C7H8NO2+","C[N+]1=CC=CC(=C1)C(=O)O","C[N+]1=CC=CC(=C1)C(=O)O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1","WWNNZCOKKKDOPX-UHFFFAOYSA-O","1-methylpyridin-1-ium-3-carboxylic acid",0.5,"138.055503498","N-Methylnicotinic acid"
9170,"C18H12","C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24","C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24","InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H","SLGBZMMZGDRARJ-UHFFFAOYSA-N","triphenylene",4.9,"228.093900383","Triphenylene"
119411,"C9H15O6P","C(CP(CCC(=O)O)CCC(=O)O)C(=O)O","C(CP(CCC(=O)O)CCC(=O)O)C(=O)O","InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)","PZBFGYYEXUXCOF-UHFFFAOYSA-N","3-[bis(2-carboxyethyl)phosphanyl]propanoic acid",-1.6,"250.06062519","Tris(2-carboxyethyl)phosphine"
1150,"C10H12N2","C1=CC=C2C(=C1)C(=CN2)CCN","C1=CC=C2C(=C1)C(=CN2)CCN","InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2","APJYDQYYACXCRM-UHFFFAOYSA-N","2-(1H-indol-3-yl)ethanamine",1.6,"160.100048391","Tryptamine"
5610,"C8H11NO","C1=CC(=CC=C1CCN)O","C1=CC(=CC=C1CCN)O","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","DZGWFCGJZKJUFP-UHFFFAOYSA-N","4-(2-aminoethyl)phenol",1.1,"137.084063974","Tyramine"
10393,"C8H10O2","C1=CC(=CC=C1CCO)O","C1=CC(=CC=C1CCO)O","InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2","YCCILVSKPBXVIP-UHFFFAOYSA-N","4-(2-hydroxyethyl)phenol",0.4,"138.068079557","2-(4-Hydroxyphenyl)ethanol"
5281426,"C9H6O3","C1=CC(=CC2=C1C=CC(=O)O2)O","C1=CC(=CC2=C1C=CC(=O)O2)O","InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H","ORHBXUUXSCNDEV-UHFFFAOYSA-N","7-hydroxychromen-2-one",1.6,"162.031694049","Umbelliferone"
1174,"C4H4N2O2","C1=CNC(=O)NC1=O","C1=CNC(=O)NC1=O","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","ISAKRJDGNUQOIC-UHFFFAOYSA-N","1H-pyrimidine-2,4-dione",-1.1,"112.027277375","Uracil"
90301,"C5H4N2O4","C1=C(C(=O)NC(=O)N1)C(=O)O","C1=C(C(=O)NC(=O)N1)C(=O)O","InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","ZXYAAVBXHKCJJB-UHFFFAOYSA-N","2,4-dioxo-1H-pyrimidine-5-carboxylic acid",-0.7,"156.01710661","2,4-Dihydroxypyrimidine-5-carboxylic acid"
111,"C4H8N2O3","C(CNC(=O)N)C(=O)O","C(CNC(=O)N)C(=O)O","InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)","JSJWCHRYRHKBBW-UHFFFAOYSA-N","3-(carbamoylamino)propanoic acid",-1.5,"132.05349212","3-Ureidopropionic acid"
1175,"C5H4N4O3","C12=C(NC(=O)N1)NC(=O)NC2=O","C12=C(NC(=O)N1)NC(=O)NC2=O","InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)","LEHOTFFKMJEONL-UHFFFAOYSA-N","7,9-dihydro-3H-purine-2,6,8-trione",-1.9,"168.02834000","Uric acid"
6029,"C9H12N2O6","C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O","C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","DRTQHJPVMGBUCF-XVFCMESISA-N","1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",-2,"244.06953611","Uridine"
8629,"C15H24N2O17P2","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O","C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O","InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1","HSCJRCZFDFQWRP-JZMIEXBBSA-N","[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate",-6.3,"566.05502130","Uridine-5'-diphosphate-glucose"
17473,"C15H22N2O18P2","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O","C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O","InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1","HDYANYHVCAPMJV-LXQIFKJMSA-N","(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",-6.4,"580.03428585","Uridine diphosphate glucuronic acid"
439185,"C17H27N3O17P2","CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O","CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O","InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16?/m1/s1","LFTYTUAZOPRMMI-CBKXPRBGSA-N","[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",-6.6,"607.08157040","Uridine 5'-(trihydrogen diphosphate), P'-[2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl] ester"
445675,"C17H27N3O17P2","CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O","CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O","InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1","LFTYTUAZOPRMMI-CFRASDGPSA-N","[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",-6.6,"607.08157040","Uridine-diphosphate-N-acetylglucosamine"
56845790,"C15H24N2O17P2","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O","C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O","InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m0/s1","HSCJRCZFDFQWRP-CJVDFHDFSA-N","[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate",-6.3,"566.05502130","[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate"
6133,"C9H15N2O15P3","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","PGAVKCOVUIYSFO-XVFCMESISA-N","[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",-5.8,"483.96852877","Uridine 5'-triphosphate"
6031,"C9H14N2O12P2","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O","C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O","InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","XCCTYIAWTASOJW-XVFCMESISA-N","[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",-4.7,"404.00219788","Uridine-5'-diphosphate"
6030,"C9H13N2O9P","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O","C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","DJJCXFVJDGTHFX-XVFCMESISA-N","[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-3.6,"324.03586699","Uridine-5'-monophosphate"
736715,"C6H6N2O2","C1=C(NC=N1)C=CC(=O)O","C1=C(NC=N1)/C=C/C(=O)O","InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+","LOIYMIARKYCTBW-OWOJBTEDSA-N","(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid",0,"138.042927438","Urocanic acid"
122340,"C24H40O5","CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C","C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1","BHQCQFFYRZLCQQ-UTLSPDKDSA-N","(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",3.6,"408.28757437","Ursocholic acid"
7015710,"C19H29N3O5","CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)O)N","CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N","InChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1","ZNGPROMGGGFOAA-JYJNAYRXSA-N","(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid",-2.1,"379.21072103","(S)-2-((S)-2-((S)-2-Amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido)-3-methylbutanoic acid"
10805,"C9H12O4","COC1=C(C=CC(=C1)C(CO)O)O","COC1=C(C=CC(=C1)C(CO)O)O","InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3","FBWPWWWZWKPJFL-UHFFFAOYSA-N","1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol",-0.7,"184.07355886","Vanylglycol"
2520,"C27H38N2O4","CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC","CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC","InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3","SGTNSNPWRIOYBX-UHFFFAOYSA-N","2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile",3.8,"454.28315770","Verapamil"
5311498,"C63H88CoN14O14P","CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]","CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]","InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1","FDJOLVPMNUYSCM-WZHZPDAFSA-L","cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide",NA,"1354.567399","Cyanocobalamin"
5282367,"C31H40O2","CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C","CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C","InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+","DKHGMERMDICWDU-GHDNBGIDSA-N","2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione",8.9,"444.302830514","Menatetrenone"
1188,"C5H4N4O2","C1=NC2=C(N1)C(=O)NC(=O)N2","C1=NC2=C(N1)C(=O)NC(=O)N2","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","LRFVTYWOQMYALW-UHFFFAOYSA-N","3,7-dihydropurine-2,6-dione",-0.7,"152.03342538","Xanthine"
64959,"C10H12N4O6","C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O","C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","UBORTCNDUKBEOP-UUOKFMHZSA-N","9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione",-2.4,"284.07568412","Xanthosine"
73323,"C10H13N4O9P","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O","C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O","InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1","DCTLYFZHFGENCW-UUOKFMHZSA-N","[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",-4,"364.04201500","Xanthosine-5'-monophosphate"
5699,"C10H7NO4","C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O","C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O","InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)","FBZONXHGGPHHIY-UHFFFAOYSA-N","8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid",0.9,"205.03750770","Xanthurenic acid"
439538,"C10H18O9","C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O","C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O","InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1","LGQKSQQRKHFMLI-WSNPFVOISA-N","(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol",-4,"282.09508215","Xylobiose"