Compound ID,SMILES,SoMs grouped (numbers provided are atom indices),Exact SoM annotation (1) or extended SoM annotation (0) per group,Comment
Cmpd 1,CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N,"['8,9,10,11,12,13', '8,9,10,11,12,13']","['0', '0']",mol has only extended SoMs
Cmpd 2,CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F,"['34', '30', '18,19,20,21,22,23,24,25,26,27,28']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 3,C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2cccc(F)c2F)n1,"['1', '2,3', '3,4,25,13', '3,4,25,13', '18,19,20']","['1', '1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 4,CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C,"['42', '18', '7,8']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 5,Cc1nc(NC(=N)N)sc1-c1cccc(NC(=O)c2ccccc2)c1,"['16', '16']","['1', '1']",mol has at least one exact SoM
Cmpd 6,CCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21,"['18,21,22,23,24,25,26,27']",['0'],mol has only extended SoMs
Cmpd 7,Cc1c(sc(n1)NC(=N)N)c2cccc(c2)NC(=O)c3ccc(cc3)F,"['17', '17']","['1', '1']",mol has at least one exact SoM
Cmpd 8,C[C@H](CO)Oc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,"['9', '9', '2,3', '3,6,18,20,22', '3,6,18,20,22', '5,6,7,8,18,19,20,21,22,23,24', '3,6,18,20,22', '5,6,7,8,18,19,20,21,22,23,24']","['1', '1', '1', '0', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 9,CC(C)C[C@H](CO)Nc1c2c([nH]c(=O)s2)nc(n1)SC(C)c3ccccn3,"['6', '0,1,2,3', '0,1,2,3']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 10,O=C(Nc1cnn2cccnc12)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1,"['18,19', '13,14,15,16', '5,10,28']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 11,Cn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(N)=O)n1,"['27,29', '7,8,9,10,11,12', '7,8,9,10,11,12', '7,8,9,10,11,12']","['1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 12,Nc1nnc(-c2ccc(C3(c4ccc(OCc5ccccn5)cc4)CCCO3)cn2)o1,,,mol not annotated due to ambiguity in experimental data
Cmpd 13,c1ccnc(c1)COc2ccc(cc2)C3(CCCO3)c4ccc(nc4)c5nnc(o5)N,,,mol not annotated due to ambiguity in experimental data
Cmpd 14,Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4,"['9,10,11,13', '14,15,16', '6,9,10,11,13,14,15,16']","['0', '0', '0']",mol has only extended SoMs
Cmpd 15,Nc1cnc(-c2ccc(C3(c4ccc(-c5nnco5)nc4)CCCO3)cc2)cn1,"['21,22,23', '14,15,16,17,18', '15,16,19', '0,1,2,3,4,5,6,7,8,25,26,27,28']","['0', '0', '0', '0']",mol has only extended SoMs
Cmpd 16,Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1,,,mol not annotated due to ambiguity in experimental data
Cmpd 17,COc1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)ncn1,"['6', '6', '14,15', '14,15', '9,10,11,12', '9,10,11,12', '9,10,11,12', '24,27,29']","['1', '1', '1', '1', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 18,Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(N)=O,"['14,15']",['1'],mol has at least one exact SoM
Cmpd 19,Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C)nn(C)c3C(N)=O)cc2)n[nH]1,"['21,24']",['0'],mol has only extended SoMs
Cmpd 20,Cc1cc(-c2ccc(C(=O)C3CCCCC3C(=O)Nc3cnn(C)c3C(N)=O)c(F)c2)n[nH]1,"['8,9', '10,11,12,13,14,15', '10,11,12,13,14,15']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 21,Cn1ncc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F,"['0', '2,24,25', '2,24,25', '0,2,3,8,9,10,11,12,13,14', '2,24,25', '17,18,19,20,21,22,23,24,25,26,27']","['1', '0', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 22,Cn1cc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1,"['5', '5', '14,15', '32,24', '16,17,18,19,20,21,22,23,24,25,26,32']","['1', '1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 23,Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(F)F)cc2)n[nH]1,"['0', '8,9', '10,11,12,13,14,15', '10,11,12,13,14,15']","['1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 24,Cc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1,"['9,10,11,12,13,14', '9,10,11,12,13,14', '9,10,11,12,13,14']","['0', '0', '0']",mol has only extended SoMs
Cmpd 25,Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F,"['0', '14,15', '8,9,10,11,12,13', '8,9,10,11,12,13', '8,9,10,11,12,13', '2,16,17,18,19,20,21,22,23,24,25,26']","['1', '1', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 26,Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn4c3OCC4)cc2)n[nH]1,"['16', '25']","['1', '1']",mol has at least one exact SoM
Cmpd 27,Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)F)n1,"['13,14', '0,2,30', '7,8,9,10,11,12', '7,8,9,10,11,12', '7,8,9,10,11,12']","['1', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 28,Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C)cc2)n[nH]1,"['8,9', '16', '10,11,12,13,14,15', '10,11,12,13,14,15,20,22,23,25', '5,6,2,0,26,27']","['1', '1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 29,O=C1NCCn2ncc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)c3ccc(-c4ccn[nH]4)cc3)c21,"['18,19', '28', '12,13,14,15,16,17', '12,13,14,15,16,17']","['1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 30,Cn1c(cc2c1cnc(c2)Br)C(=O)N3CCc4cc(ccc4C3)CN(C)C,"['25,26', '24', '23']","['1', '1', '1']",mol has at least one exact SoM
Cmpd 31,Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)cc32)nc1,"['19', '0', '6,8,10,11,26']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 32,Cc1ccc(-n2nc(C)c3ccc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1,"['19', '0', '22', '22']","['1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 33,O=S1(=O)c2ccccc2CN1c1cncc(Oc2cccnc2)n1,"['1', '9,10']","['1', '0']",mol has at least one exact SoM
Cmpd 34,CCOc1cc(c(cc1N2CCOCC2)c3ccc(c(=O)[nH]3)c4nc5c(s4)CN(CC5)C(=O)COC)Cl,"['35', '31', '19,20,21']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 35,CCOc1cc(c(cc1N2CCOCC2)C(=O)Nc3nc4ccc(cc4s3)S(=O)(=O)CCCN5CCN(CC5)C)Cl,"['5', '33', '39', '1', '10,11,13,14', '9,10,11,13,14', '10,11,13,14']","['1', '1', '1', '1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 36,O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2)on1,['none'],['1'],mol is metabolically stable in the specific experimental setting
Cmpd 37,CC(C)(C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3=NN(C(=O)[C@@]3(C2)Cc4ccccc4)C)N,"['35', '9', '9,0,2', '0,2,36']","['1', '1', '1', '0']",mol has at least one exact SoM
Cmpd 38,CCOc1cc(c(cc1N2CCOCC2)C(=O)NC(=O)Nc3nc4ccc(cc4s3)CN5CCN(CC5)C)Cl,"['37', '31,34', '3,4,5,6,7,8,10,11,13,14']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 39,CN1CCN(CC1)CCCS(=O)(=O)c2ccc3c(c2)sc(n3)NC(=O)NC(=O)c4ccccc4Cl,"['0', '1', '25,26,27,28,29,30,31,32,33,34']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 40,CC(C)(C)NC(=O)NCCN1CCC(CC1)(CNC(=O)c2cc(cc(c2)Cl)Cl)O,['9'],['1'],mol has at least one exact SoM
Cmpd 41,CC(C)(C)NC(=O)NCCN1CCC(CC1)(CNC(=O)c2cc(cc(c2)Cl)Cl)CO,"['9', '0,2,3', '29']","['1', '1', '1']",mol has at least one exact SoM
Cmpd 42,CCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(F)cc1,"['11', '8', '6,9', '6,9']","['1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 43,CN(C(=O)c1ccc(F)c(C(F)(F)F)c1)[C@H](CN1CC(O)C1)C1CC1,"['0', '20', '17', '18,21']","['1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 44,Cc1cc(C(=O)N(C)[C@H](CN2CC(O)(C3CC3)C2)C2CC2)ccc1F,"['13', '7', '0', '11,17', '11,17']","['1', '1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 45,CCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(F)c(C)c1,"['20', '8', '5', '6,9', '6,9']","['1', '1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 46,CO[C@H](C)[C@@H](CN1CCCC1)N(C)C(=O)c1ccc(F)c(C)c1,"['0', '7,10', '7,10', '16,17,21,22']","['1', '1', '1', '0']",mol has at least one exact SoM
Cmpd 47,CN(C(=O)c1ccc(Cl)cc1)[C@H](CN1CC(O)C1)C1CC1,"['0', '16', '14,17', '14,17']","['1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 48,CN(C(=O)c1ccc(Br)cc1)[C@H](CN1CC(O)C1)C1CC1,"['0', '14,17', '14,17']","['1', '1', '1']",mol has at least one exact SoM
Cmpd 49,CCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(F)c(F)c1,"['11', '8', '5', '4', '6,9', '6,9']","['1', '1', '1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 50,CC(C)[C@@H](CN1CC(C1)O)N(C)C(=O)c2ccc(cc2)Cl,"['11', '6,8', '9', '5']","['1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 51,CCC[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(Cl)cc1,"['11', '8', '5', '4', '6,9', '6,9']","['1', '1', '1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 52,CC(C)C[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(F)c(F)c1,"['12', '6', '7,10', '7,10', '0,1,2,3']","['1', '1', '1', '1', '0']",mol has at least one exact SoM
Cmpd 53,CC[C@H](C)[C@@H](CN1CC(O)C1)N(C)C(=O)c1ccc(C#N)cc1F,"['12', '9', '6', '7,10', '7,10']","['1', '1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 54,CN(C(=O)c1ccc(C#N)cc1)[C@H](CN1CC(O)C1)C1CCC1,"['15,18']",['1'],mol has at least one exact SoM
Cmpd 55,CN(C(=O)c1ccc(C#N)cc1)[C@H](CN1CC(O)C1)c1ccccc1,"['17', '15,18', '20,21,22,23,24']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 56,CCC(=O)N(Cc1cc(C)nc2[nH]c(=O)oc12)c1cccc(F)c1,"['13', '10,12']","['1', '0']",mol has at least one exact SoM
Cmpd 57,Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)NS(=O)(=O)C)C(=O)N(C3)[C@@H](C)C4CC4,"['7', '0,11,15,24']","['1', '0']",mol has at least one exact SoM
Cmpd 58,Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)NC)C(=O)N(C3)[C@@H](C)C4CC4,"['20', '7']","['1', '1']",mol has at least one exact SoM
Cmpd 59,c1cc(c(c(c1)F)c2c(ccc(n2)C(=O)Nc3cnccc3N4CCC[C@@H](C4)N)F)F,"['23,24,25,27']",['0'],mol has only extended SoMs
Cmpd 60,Cc1c(cccn1)NC(=O)c2ccc3c(c2)CC[C@H]4[C@]3(CC[C@@](C4)(C(F)(F)F)O)Cc5ccccc5,"['28', '0,16,17,18,20,21,23', '31,32,33,34,35']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 61,CC1(C[C@](C=C(C1=O)C#N)(c2c(cc(cn2)F)C(F)F)OC)C,"['21', '6,7', '4,5', '0,1,2,5,10,12,13,14,15,16,22']","['1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 62,c1ccc(cc1)c2cccc3c2c(nc(n3)c4cc(cnc4)S(=O)(=O)N)NCc5ccccn5,['27'],['1'],mol has at least one exact SoM
Cmpd 63,COc1cc(N(CC(C)C)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O,"['31', '24,25', '7,8,9', '6,7,8,9']","['1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 64,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(CO)C5)cc4C)C3)o2)cc1,"['0', '0', '22,23,21,28,26,27']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 65,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(O)C5)cc4)C3)o2)cc1,"['0', '0', '26', '21', '22,23,25,27']","['1', '1', '1', '1', '0']",mol has at least one exact SoM
Cmpd 66,CC1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1,"['5', '2', '0,3,4,31', '0,3,4,31', '0,3,4,5,31']","['1', '1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 67,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1,"['0', '0', '22,23', '21']","['1', '1', '1', '1']",mol has at least one exact SoM
Cmpd 68,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(CO)CC5)cc4)C3)o2)cc1,"['21', '22,23,24,25,26,27,28']","['1', '0']",mol has at least one exact SoM
Cmpd 69,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(CO)C5)cc4)C3)o2)cc1,,,mol not annotated due to ambiguity in experimental data
Cmpd 70,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(CO)C5)cc4)C3)o2)cc1,,,mol not annotated due to ambiguity in experimental data
Cmpd 71,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(F)(CO)CC5)cc4)C3)o2)cc1,"['0', '21']","['1', '1']",mol has at least one exact SoM
Cmpd 72,Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CNCC2,"['26', '27']","['1', '1']",mol has at least one exact SoM
Cmpd 73,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC6(CCOC6)C5)cc4)C3)o2)cc1,"['0', '0', '21', '21', '22,23,25,26,29', '22,23,25,26,29', '21,22,23,25,26,28,29']","['1', '1', '1', '1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 74,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(CO)CC5)cc4)C3)o2)cc1,"['0', '21', '0', '22,23,25,26,28,29']","['1', '1', '1', '0']",mol has at least one exact SoM
Cmpd 75,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(CO)C5)cc4)C3)o2)cc1,,,mol not annotated due to ambiguity in experimental data
Cmpd 76,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC(C)(O)CC5)cc4)C3)o2)cc1,"['0', '0', '22,23,24,28,29', '24,27,28', '21,22,23,24,26,28,29']","['1', '1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 77,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1,"['0', '0', '21', '21', '21', '21,22,28,24,25,26']","['1', '1', '1', '1', '1', '0']",mol has at least one exact SoM
Cmpd 78,Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CCC(C)(CO)CC1,"['26', '27,28,29,30,31,32,33,34', '27,28,29,30,31,32,33,34']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 79,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4C)C3)o2)cc1,"['0', '21', '22,27', '21', '22,23,24,25,26,27', '22,23,24,25,26,27']","['1', '1', '1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 80,FC(F)C1CN(C1)Cc2ccc(cc2)OC3CN(C3)C(=O)c4nnc(o4)-c5ccccc5,,,mol not annotated due to ambiguity in experimental data
Cmpd 81,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC(C)(O)C5)c(C)c4)C3)o2)cc1,"['0', '21']","['1', '1']",mol has at least one exact SoM
Cmpd 82,Cc1cc(ccc1OC2CN(C2)C(=O)c3nnc(o3)c4ccc(cc4)OC)CN(C)C,,,mol not annotated due to ambiguity in experimental data
Cmpd 83,O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,"['23', '25', '23,24,25,26,27,28,29', '25,26,27,28,29']","['1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 84,COc1ccc(cc1)c2nnc(o2)C(=O)N3CC(C3)Oc4ccc(cc4)CN5CC6(C5)CCOC6,"['0', '0', '27', '27', '27,30,31,32,34', '27,28,29,30,31,32,33,34']","['1', '1', '1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 85,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC(O)CC5)cc4)C3)o2)cc1,"['0', '0', '22,23,24,25,26,27,28', '22,23,24,25,26,27,28', '22,23,24,25,26,27,28', '22,23,24,27,28']","['1', '1', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 86,N#Cc1ccc(N2N=C3c4ccc(C(=O)N5CCC(O)CC5)nc4CC[C@H]3[C@H]2C2CCCC2)cc1Cl,"['15,16,17,18,20,21']",['0'],mol has only extended SoMs
Cmpd 87,Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)nn(C)c2Cl)cc1,"['21', '11', '11', '18,21']","['1', '1', '1', '0']",mol has at least one exact SoM
Cmpd 88,Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2ccccc2)cc1,"['11', '0,5', '0,5']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 89,CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O,['none'],['1'],mol is metabolically stable in the specific experimental setting
Cmpd 90,c1ccc\2c(c1)COc3cc(ccc3/C2=C/c4ccc5c(c4)[nH]c(=O)n5[C@@H]6C[C@@H]7COCCN7C6)F,"['26,27,28,29,30,31,32,33,34']",['0'],mol has only extended SoMs
Cmpd 91,NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,"['6,7', '14,15,16', '9,10,13']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 92,NC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,['26'],['1'],mol has at least one exact SoM
Cmpd 93,NC(=O)CC1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,['none'],['1'],mol is metabolically stable in the specific experimental setting
Cmpd 94,Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C,"['19', '18']","['1', '0']",mol has at least one exact SoM
Cmpd 95,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,,,mol not annotated due to ambiguity in experimental data
Cmpd 96,O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1,"['26,29']",['0'],mol has only extended SoMs
Cmpd 97,C[C@@H](Sc1nnc(-c2cn[nH]c(=O)c2)n1C)c1nnn(-c2cccc(Cl)c2)n1,['15'],['1'],mol has at least one exact SoM
Cmpd 98,C[C@H](c1nc(on1)c2cccc(c2)Cl)Oc3nnc(n3C)c4cc(=O)[nH]nc4,['25'],['1'],mol has at least one exact SoM
Cmpd 99,C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)nc(=O)[nH]2)CCO1,,,mol not annotated due to ambiguity in experimental data
Cmpd 100,C[C@@H](Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12,,,mol not annotated due to ambiguity in experimental data
Cmpd 101,CC(C)(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N3CCC[C@](C3)(Cc4ccccc4)C(=O)N(C)N(C)C)N,"['17', '35,37,38', '0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,39', '0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,39']","['1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 102,CN1CCn2c(c(cn2)NC(=O)[C@@H]3CCCC[C@H]3C(=O)c4ccc(cc4)c5cc[nH]n5)C1=O,"['18,19', '29,30', '29,30', '2,3', '12,13,14,15,16,17']","['1', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 103,Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(N)=O)cc2)[nH]n1,"['23', '8,9']","['1', '1']",mol has at least one exact SoM
Cmpd 104,Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1,"['0', '10,11,12,13,14,15', '10,11,12,13,14,15']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 105,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)c(C)c4)C3)o2)cc1,"['0', '21', '21', '22,27', '22,23,24,25,26,27', '22,23,24,25,26,27']","['1', '1', '1', '1', '0', '0']",mol has at least one exact SoM
Cmpd 106,CNC(=O)CC1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,['none'],['1'],mol is metabolically stable in the specific experimental setting
Cmpd 107,CNC(=O)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)Br,['26'],['1'],mol has at least one exact SoM
Cmpd 108,CNC(=O)CC1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2,"['2', '27']","['1', '1']",mol has at least one exact SoM
Cmpd 109,Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1,"['23', '8,9', '21,26,31,32']","['1', '1', '0']",mol has at least one exact SoM
Cmpd 110,Cc1cc(n[nH]1)c2ccc(cc2)C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc4cnn5c4C(=O)N(CC5)C,"['12,13', '4,5', '31,32,33', '14,15,16,17,18,19', '24,25,26,30,31,32,33']","['1', '0', '0', '0', '0']",mol has at least one exact SoM
Cmpd 111,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,"['21,25', '10,27']","['1', '1']",mol has at least one exact SoM
Cmpd 112,Cc1c(c(n(n1)c2ccccc2)N)c3ccccc3,"['12', '7,8,9,10,11']","['1', '0']",mol has at least one exact SoM
Cmpd 113,Cc1c(c(n(n1)c2ccccc2)N)c3cccc(c3)C(F)(F)F,"['12', '7,8,9,10,11']","['1', '0']",mol has at least one exact SoM
Cmpd 114,CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)OC)C(=O)C(=O)N,"['20', '7,9,10,11,12,13']","['1', '0']",mol has at least one exact SoM
Cmpd 115,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,"['19', '0,24']","['1', '0']",mol has at least one exact SoM
Cmpd 116,c1cc(nc(c1)OCc2ccc(cc2F)C#N)N3CCN(C4C3CC4)Cc5nc6ccc(cc6n5C[C@@H]7CCO7)C(=O)O,"['38', '0,1,3,5,17,18,19,20,21,22,23,24,25']","['1', '0']",mol has at least one exact SoM
Cmpd 117,CC1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2O1,"['19', '28', '15,16,17,18,19,37,38', '15,16,17,18,19,37,38', '11,12,13,15,16,17,37,38']","['1', '1', '0', '0', '0']",mol has at least one exact SoM
Cmpd 118,COc1cc(N2CCC(N3CCO[C@@H](CO)C3)CC2)ccc1Nc1ncc2sc(C(C)(C)O)c(OC(C)C)c2n1,"['36,37', '32']","['1', '1']",mol has at least one exact SoM
Cmpd 119,CC(C)C(C)(c1ccc(cc1)c2ccc(nn2)C(C)(C)O)c3ccc(cn3)OCc4ccccn4,"['28', '0,1,2', '29,30,31,32,33,34']","['1', '0', '0']",mol has at least one exact SoM
Cmpd 120,CC(C)C(C)(c1ccc(cc1)c2ccc(nn2)C(C)(C)O)c3ccc(cn3)OCc4ccccn4,"['28', '0,1,2', '29,30,31,32,33,34']","['1', '0', '0']",mol has at least one exact SoM