Name,SMILES,InChIKey,PubChem_CID,Synonym,Synonym,CAS_RN,Comment
abscisic acid,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C,JLIDBLDQVAYHNE-YKALOCIXSA-N,5280896,,,21293-29-8,
alpha-santonin,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C,XJHDMGJURBVLLE-BOCCBSBMSA-N,221071,,,481-06-1,
artemisinin,O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3,BLUAFEHZUWYNDE-NNWCWBAJSA-N,68827,,,63968-64-9,
ascochitine,CC[C@@H](c1occ2c(c1C)cc(=O)c(c2O)C(=O)O)C,DZBCEUTUWOWUDY-ZETCQYMHSA-N,73486,,,3615-05-2,
aspergillic acid,O=C1C(=NC=C(N1O)C(C)CC)CC(C)C,IUZCDJYHMMWBBE-UHFFFAOYSA-N,10272,,,22810-67-9,
atropine,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3,RKUNBYITZUJHSG-SPUOUPEWSA-N,174174,,,51-55-8,
bakuchiol,C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C,LFYJSSARVMHQJB-QIXNEVBVSA-N,5468522,,,10309-37-2,
beta-caryophyllene,C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C,NPNUFJAVOOONJE-GFUGXAQUSA-N,5281515,,,87-44-5,
beta-lapachone,O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2,QZPQTZZNNJUOLS-UHFFFAOYSA-N,3885,,,4707-32-8,
betulin,OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C,FVWJYYTZTCVBKE-ROUWMTJPSA-N,72326,,,473-98-3,
bicuculline,CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1,IYGYMKDQCDOMRE-ZWKOTPCHSA-N,10237,,,485-49-4,
boldine,CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O,LZJRNLRASBVRRX-ZDUSSCGKSA-N,10154,,,476-70-0,
camptothecin,CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O,VSJKWCGYPAHWDS-FQEVSTJZSA-N,24360,,,7689-03-4,
capsaicin,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,YKPUWZUDDOIDPM-SOFGYWHQSA-N,1548943,,,404-86-4,
cardamonin,COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O,NYSZJNUIVUBQMM-BQYQJAHWSA-N,641785,,,19309-14-9,
chicoric acid,O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,YDDGKXBLOXEEMN-IABMMNSOSA-N,5281764,,,6537-80-0,
chrysophanol,Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,LQGUBLBATBMXHT-UHFFFAOYSA-N,10208,,,481-74-3,
cytidine,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,UHDGCWIWMRVCDJ-XVFCMESISA-N,6175,,,65-46-3,
daidzein,Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,5281708,,,486-66-8,
(-)-dehydrocostuslactone,C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1,NETSQGRTUNRXEO-XUXIUFHCSA-N,73174,,,477-43-0,
(-)-eburnamonine,CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1,WYJAPUKIYAZSEM-MOPGFXCFSA-N,71203,,,4880-88-0,
ellipticine,Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,CTSPAMFJBXKSOY-UHFFFAOYSA-N,3213,,,519-23-3,
ergosterol,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C,DNVPQKQSNYMLRS-APGDWVJJSA-N,444679,,,57-87-4,
esculetin,C1=CC(=O)OC2=CC(=C(C=C21)O)O,ILEDWLMCKZNDJK-UHFFFAOYSA-N,5281416,,,305-01-1,
eucalyptol,CC1(C2CCC(O1)(CC2)C)C,WEEGYLXZBRQIMU-UHFFFAOYSA-N,2758,,,470-82-6,
fastigillin B,C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C,DLISCHVYLYGCNV-HJDABSCOSA-N,442241,,,6995-11-5,
formononetin,COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,HKQYGTCOTHHOMP-UHFFFAOYSA-N,5280378,,,485-72-3,
gelcohol,CO[C@@H]1[C@H](O)CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2,CEVCTNCUIVEQOY-JQOWZUPLSA-N,222778,,,108102-51-8,
gibberellic acid,C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O,IXORZMNAPKEEDV-OBDJNFEBSA-N,6466,,,77-06-5,
ginkgotoxin,COCc1c(CO)cnc(c1O)C,SVINQHQHARVZFF-UHFFFAOYSA-N,76581,,,1464-33-1,
harmalol,OC=1C=CC2=C(C1)NC=3C(=NCCC23)C,RHVPEFQDYMMNSY-UHFFFAOYSA-N,3565,,,525-57-5,
himbacine,C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C,FMPNFDSPHNUFOS-LPJDIUFZSA-N,6436265,,,6879-74-9,
hispanolone,O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C,UVKYPKNCQJIGKV-PEFDPPPMSA-N,5458747,,,18676-07-8,
4-ipomeanol,CC(CCC(=O)C1=COC=C1)O,RJYQLMILDVERHH-UHFFFAOYSA-N,36284,,,32954-58-8,
isophorone,CC1=CC(=O)CC(C1)(C)C,HJOVHMDZYOCNQW-UHFFFAOYSA-N,6544,,,78-59-1,
kanamycin,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N,SBUJHOSQTJFQJX-NOAMYHISSA-N,6032,,,59-01-8,
khellin,CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC,HSMPDPBYAYSOBC-UHFFFAOYSA-N,3828,,,82-02-0,
lonchocarpic acid,COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)O)c(=O)o2)CC=C(C)C)(C)C,QKTFIWUHGFCLHF-UHFFFAOYSA-N,54683839,,,5490-47-1,
luteolin,Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,IQPNAANSBPBGFQ-UHFFFAOYSA-N,5280445,,,491-70-3,
madecassic acid,OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C,PRAUVHZJPXOEIF-AOLYGAPISA-N,73412,,,18449-41-7,
magnolin,COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC,MFIHSKBTNZNJIK-RZTYQLBFSA-N,169234,,,31008-18-1,
medicarpin,COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O,NSRJSISNDPOJOP-BBRMVZONSA-N,336327,,,32383-76-9,
methyl jasmonate,CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-WQMVXFAESA-N,5281929,,,1211-29-6,
neohesperidine,OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,ARGKVCXINMKCAZ-UZRWAPQLSA-N,442439,,,13241-33-3,
pleurotin,C[C@H]1CO[C@@H]2[C@]34[C@@H]([C@H]1CC3)CC[C@H]1[C@H]4[C@H](C3=C2C(=O)C=CC3=O)OC1=O,QCPDBEXGCHOIDE-ZPUAQPQFSA-N,13994131,,,1404-23-5,
pomiferin,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,GHCZYXUOYFOXIP-UHFFFAOYSA-N,4871,,,572-03-2,
pseudoyohimbine,COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1,BLGXFZZNTVWLAY-AECJZGCLSA-N,251562,,,84-37-7,
pubescine,COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC,KXEMQEGRZWUKJS-RURTYGRKSA-N,72313,,,482-96-2,
quinidine,COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-LHHVKLHASA-N,441074,,,56-54-2,
raffinose,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,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,439242,,,512-69-6,
rosmarinic acid,C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,DOUMFZQKYFQNTF-WUTVXBCWSA-N,5281792,,,20283-92-5,
rottlerin,O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1,DEZFNHCVIZBHBI-ZHACJKMWSA-N,5281847,,,82-08-6,
stictic acid,COc1cc(C)c2c(c1C=O)Oc1c(OC2=O)c(C)c(c2c1[C@@H](O)OC2=O)O,SKCUFZLDTAYNBZ-IBGZPJMESA-N,73677,,,549-06-4,
streptonigrin,COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,PVYJZLYGTZKPJE-UHFFFAOYSA-N,5298,,,3930-19-6,
syringin,COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO,QJVXKWHHAMZTBY-GCPOEHJPSA-N,5316860,,,118-34-3,
tanshinone IIA,O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C,HYXITZLLTYIPOF-UHFFFAOYSA-N,164676,,,568-72-9,
trans-nerolidol,CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C,FQTLCLSUCSAZDY-SDNWHVSQSA-N,5284507,,,40716-66-3,
uracil,C1=CNC(=O)NC1=O,ISAKRJDGNUQOIC-UHFFFAOYSA-N,1174,,,66-22-8,