MonarchInit/C3PO huggingface dataset:
Compound: Pyridinitril
SMILES: Clc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N
Compound: Metsulfovax
SMILES: Cc1nc(C)c(s1)C(=O)Nc1ccccc1
Compound: anilazine
SMILES: Clc1ccccc1Nc1nc(Cl)nc(Cl)n1
Compound: chlorquinox
SMILES: Clc1c(Cl)c(Cl)c2nccnc2c1Cl
Compound: Fenaminosulf
SMILES: [Na+].CN(C)c1ccc(cc1)N=NS([O-])(=O)=O
Compound: Fenitropan
SMILES: CC(=O)OC[C@H]([C@@H](OC(C)=O)c1ccccc1)[N+]([O-])=O
Compound: Pilocereine
SMILES: COc1cc2CCN(C)C(CC(C)C)c2cc1Oc1c(Oc2c(O)c(OC)cc3CCN(C)C(CC(C)C)c23)c(OC)cc2CCN(C)C(CC(C)C)c12
Compound: Fluotrimazole
SMILES: FC(F)(F)c1cccc(c1)C(c1ccccc1)(c1ccccc1)n1cncn1
Compound: Glyodin
SMILES: CC(O)=O.CCCCCCCCCCCCCCCCCC1=NCCN1
Compound: Halacrinate
SMILES: Clc1cc(Br)c(OC(=O)C=C)c2ncccc12
Compound: Mecarbinzid
SMILES: COC(=O)Nc1nc2ccccc2n1C(=O)NCCSC
Compound: prothiocarb
SMILES: CCSC(=O)NCCCN(C)C
Compound: Quinacetol sulfate
SMILES: C1=CC(=C2C(=C1O)N=CC=C2)C(=O)C.S(=O)(=O)(O)O.C3=CC(=C4C(=C3O)N=CC=C4)C(=O)C
Compound: Thicyofen
SMILES: CCS(=O)c1sc(C#N)c(Cl)c1C#N
Compound: Allyxycarb
SMILES: CNC(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1
Compound: Bufencarb
SMILES: CCCC(C)c1cccc(OC(=O)NC)c1.CCC(CC)c1cccc(OC(=O)NC)c1
Compound: Butacarb
SMILES: CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C
Compound: Pilosine
SMILES: Cn1cncc1C[C@H]1COC(=O)[C@H]1[C@@H](O)c1ccccc1
Compound: carbanolate
SMILES: C1(=C(C=C(C(=C1)OC(NC)=O)Cl)C)C
Compound: Cloethocarb
SMILES: CNC(=O)Oc1ccccc1OC(CCl)OC
Compound: Mexacarbate
SMILES: CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1
Compound: Dioxacarb
SMILES: CNC(=O)Oc1ccccc1C1OCCO1
Compound: Nitrilacarb
SMILES: CNC(=O)O\N=C\C(C)(C)CCC#N
Compound: Promacyl
SMILES: CCCC(=O)CNC(=O)Oc1cc(C)cc(c1)C(C)C
Compound: Promecarb
SMILES: CNC(=O)Oc1cc(C)cc(c1)C(C)C
Compound: Bromocyclen
SMILES: ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl
Compound: Chlorbicyclen
SMILES: ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
Compound: Isobenzan
SMILES: ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Compound: pimara-8(14),15-diene
SMILES: [H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C
Compound: Isodrin
SMILES: ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
Compound: Kelevan
SMILES: CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl
Compound: Amidithion
SMILES: COCCNC(=O)CSP(=S)(OC)OC
Compound: Athidathion
SMILES: CCOP(=S)(OCC)SCn1nc(OC)sc1=O
Compound: Bromofos
SMILES: COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
Compound: Bromophos-ethyl
SMILES: CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl
Compound: Butonate
SMILES: CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
Compound: Carbophenothion
SMILES: CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
Compound: Chlorphoxim
SMILES: CCOP(=S)(OCC)O\N=C(/C#N)c1ccccc1Cl
Compound: Chlorthiophos
SMILES: CCOP(=S)(OCC)Oc1cc(Cl)c(SC)cc1Cl
Compound: Pimelea factor P2
SMILES: C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCCC14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(C)=C
Compound: Crotoxyphos
SMILES: COP(=O)(OC)O\C(C)=C\C(=O)OC(C)c1ccccc1
Compound: Crufomate
SMILES: CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C
Compound: Cyanofenphos
SMILES: CCOP(=S)(Oc1ccc(cc1)C#N)c1ccccc1
Compound: Cyanthoate
SMILES: CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N
Compound: Demephion-O
SMILES: COP(=S)(OC)OCCSC
Compound: Demephion-S
SMILES: COP(=O)(OC)SCCSC
Compound: Demeton-O
SMILES: CCOP(=S)(OCC)OCCSCC
Compound: Demeton-S
SMILES: CCOP(=O)(OCC)SCCSCC
Compound: Demeton-S-methylsulphon
SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC
Compound: Dimefox
SMILES: CN(C)P(F)(=O)N(C)C
Compound: pimozide
SMILES: Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Compound: Salithion
SMILES: COP1(=S)OCc2ccccc2O1
Compound: Endothion
SMILES: COc1coc(CSP(=O)(OC)OC)cc1=O
Compound: Ethoate-methyl
SMILES: CCNC(=O)CSP(=S)(OC)OC
Compound: Oxydeprofos
SMILES: CCS(=O)CC(C)SP(=O)(OC)OC
Compound: Etrimfos
SMILES: CCOc1cc(OP(=S)(OC)OC)nc(CC)n1
Compound: Fenchlorphos
SMILES: COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
Compound: Formothion
SMILES: COP(=S)(OC)SCC(=O)N(C)C=O
Compound: Fosmethilan
SMILES: CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl
Compound: Pimpinellin
SMILES: COc1c(OC)c2ccc(=O)oc2c2ccoc12
Compound: Fosthietan
SMILES: CCOP(=O)(OCC)N=C1SCS1
Compound: IPSP
SMILES: CCS(=O)CSP(=S)(OC(C)C)OC(C)C
Compound: Isazofos
SMILES: CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
Compound: Iodofenphos
SMILES: COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
Compound: Lythidathion
SMILES: CCOc1nn(CSP(=S)(OC)OC)c(=O)s1
Compound: Mecarphon
SMILES: COC(=O)N(C)C(=O)CSP(C)(=S)OC
Compound: pindolol
SMILES: CC(C)NCC(O)COc1cccc2[nH]ccc12
Compound: Menazon
SMILES: COP(=S)(OC)SCc1nc(N)nc(N)n1
Compound: Mephosfolan
SMILES: CCOP(=O)(OCC)\N=C1/SCC(C)S1
Compound: Mipafox
SMILES: CC(C)NP(F)(=O)NC(C)C
Compound: Oxydisulfoton
SMILES: CCOP(=S)(OCC)SCCS(=O)CC
Compound: Phenkapton
SMILES: CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl
Compound: Phosfolan
SMILES: CCOP(=O)(OCC)N=C1SCCS1
Compound: Pirimiphos-ethyl
SMILES: CCOP(=S)(OCC)Oc1cc(C)nc(n1)N(CC)CC
Compound: Prothoate
SMILES: CCOP(=S)(OCC)SCC(=O)NC(C)C
Compound: Schradan
SMILES: CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C
Compound: TEPP
SMILES: CCOP(=O)(OCC)OP(=O)(OCC)OCC
Compound: Trichloronat
SMILES: CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
Compound: Aramite
SMILES: CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl
Compound: Azothoate
SMILES: COP(=S)(OC)Oc1ccc(cc1)\N=N\c1ccc(Cl)cc1
Compound: Chlorfenethol
SMILES: CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: Chlorfenson
SMILES: Clc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
Compound: Chlorfensulphide
SMILES: Clc1ccc(S\N=N\c2cc(Cl)c(Cl)cc2Cl)cc1
Compound: Chloromethiuron
SMILES: CN(C)C(=S)Nc1ccc(Cl)cc1C
Compound: Dialifor
SMILES: CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
Compound: Fenazaflor
SMILES: FC(F)(F)c1nc2cc(Cl)c(Cl)cc2n1C(=O)Oc1ccccc1
Compound: Pinguisone
SMILES: C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)c3ccoc3C[C@@]12C
Compound: Fenson
SMILES: Clc1ccc(OS(=O)(=O)c2ccccc2)cc1
Compound: Fluenetil
SMILES: FCCOC(=O)Cc1ccc(cc1)-c1ccccc1
Compound: Tetrasul
SMILES: Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1
Compound: Diamidafos
SMILES: CNP(=O)(NC)Oc1ccccc1
Compound: Thionazin
SMILES: CCOP(=S)(OCC)Oc1cnccn1
Compound: Chloromebuform
SMILES: CCCCN(C)\C=N\c1ccc(Cl)cc1C
Compound: Dinex
SMILES: Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C1CCCCC1
Compound: Malonoben
SMILES: CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C
Compound: Flubenzimine
SMILES: FC(F)(F)\N=C1/SC(=N/C(F)(F)F)\C(N1c1ccccc1)=N/c1ccccc1
Compound: pinidine
SMILES: C\C=C\[C@H]1CCC[C@@H](C)N1
Compound: Allidochlor
SMILES: ClCC(=O)N(CC=C)CC=C
Compound: Benzoylprop-ethyl
SMILES: CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
Compound: Butenachlor
SMILES: CCc1cccc(CC)c1N(COC\C=C\C)C(=O)CCl
Compound: Chloranocryl
SMILES: CC(=C)C(=O)Nc1ccc(Cl)c(Cl)c1
Compound: Isocarbamid
SMILES: CC(C)CNC(=O)N1CCNC1=O
Compound: Quinonamid
SMILES: ClC(Cl)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
Compound: Cypromid
SMILES: Clc1ccc(NC(=O)C2CC2)cc1Cl
Compound: Delachlor
SMILES: CC(C)COCN(C(=O)CCl)c1c(C)cccc1C
Compound: Diethatyl-ethyl
SMILES: CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC
Compound: Flamprop
SMILES: CC(N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C(O)=O
Compound: Monalide
SMILES: CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1
Compound: Perfluidone
SMILES: Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccccc1
Compound: Hexaflurate
SMILES: [K+].F[As-](F)(F)(F)(F)F
Compound: Chloramben
SMILES: Nc1cc(Cl)cc(C(O)=O)c1Cl
Compound: tricamba
SMILES: C1=C(C(=C(C(=C1Cl)OC)C(O)=O)Cl)Cl
Compound: Benzthiazuron
SMILES: CNC(=O)Nc1nc2ccccc2s1
Compound: Chlorbufam
SMILES: CC(OC(=O)Nc1cccc(Cl)c1)C#C
Compound: Phenisopham
SMILES: CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c1ccccc1
Compound: SWEP
SMILES: COC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: Isopropalin
SMILES: CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O
Compound: Nitralin
SMILES: CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(C)(=O)=O)[N+]([O-])=O
Compound: Profluralin
SMILES: CCCN(CC1CC1)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Compound: Chlomethoxyfen
SMILES: COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O
Compound: Medinoterb acetate
SMILES: CC(=O)Oc1c(cc(c(C)c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O
Compound: Bromofenoxim
SMILES: Oc1c(Br)cc(\C=N\Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1Br
Compound: Clofop
SMILES: CC(Oc1cccc(Oc2ccc(Cl)cc2)c1)C(O)=O
Compound: Disul
SMILES: OS(=O)(=O)OCCOc1ccc(Cl)cc1Cl
Compound: Erbon
SMILES: CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl
Compound: Isoxapyrifop
SMILES: CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1
Compound: Buturon
SMILES: CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
Compound: chloroxuron
SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
Compound: Difenoxuron
SMILES: COc1ccc(Oc2cccc(NC(=O)N(C)C)c2)cc1
Compound: Fenuron-TCA
SMILES: [O-]C(=O)C(Cl)(Cl)Cl.C[NH+](C)C(=O)Nc1ccccc1
Compound: (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one
SMILES: C=C([C@H]1CC(OC(CC1)(C)O)=O)C
Compound: (4S)-Limonene-1,2-epoxide
SMILES: CC(=C)[C@H]1CCC2(C)OC2C1
Compound: (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one
SMILES: C=C([C@@H]1CC(OC(CC1)(C)O)=O)C
Compound: Methiuron
SMILES: CN(C)C(=S)Nc1cccc(C)c1
Compound: Monuron-TCA
SMILES: OC(=O)C(Cl)(Cl)Cl.CN(C)C(=O)Nc1ccc(Cl)cc1
Compound: Parafluron
SMILES: CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F
Compound: Phenobenzuron
SMILES: CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
Compound: haloxydine
SMILES: C1(=C(C(=C(C(=N1)F)Cl)O)Cl)F
Compound: Ethidimuron
SMILES: CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC
Compound: Thiazafluron
SMILES: CNC(=O)N(C)c1nnc(s1)C(F)(F)F
Compound: Diallat
SMILES: CC(C)N(C(C)C)C(=O)SC\C(Cl)=C\Cl
Compound: Ethiolate
SMILES: CCSC(=O)N(CC)CC
Compound: Sulfallate
SMILES: CCN(CC)C(=S)SCC(Cl)=C
Compound: S-propyl dipropylcarbamothioate
SMILES: CCCSC(=O)N(CCC)CCC
Compound: pinocembrin 7-rhamnosylglucoside
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
Compound: atraton
SMILES: CCNc1nc(NC(C)C)nc(OC)n1
Compound: Aziprotryne
SMILES: CSc1nc(NC(C)C)nc(N=[N+]=[N-])n1
Compound: Desmetryn
SMILES: CNc1nc(NC(C)C)nc(SC)n1
Compound: Dipropetryn
SMILES: CCSc1nc(NC(C)C)nc(NC(C)C)n1
Compound: Eglinazine
SMILES: CCNc1nc(Cl)nc(NCC(O)=O)n1
Compound: Ipazine
SMILES: CCN(CC)c1nc(Cl)nc(NC(C)C)n1
Compound: Methoprotryne
SMILES: COCCCNc1nc(NC(C)C)nc(SC)n1
Compound: Proglinazine
SMILES: CC(C)Nc1nc(Cl)nc(NCC(O)=O)n1
Compound: Isomethiozin
SMILES: CSc1nnc(c(=O)n1\N=C\C(C)C)C(C)(C)C
Compound: Pinolidoxin
SMILES: CCCC1OC(=O)C(CC\C=C\C(O)C1O)OC(=O)\C=C\C=C\C
Compound: Isocil
SMILES: CC(C)n1c(=O)[nH]c(C)c(Br)c1=O
Compound: Cycluron
SMILES: CN(C)C(=O)NC1CCCCCCC1
Compound: Isonoruron
SMILES: CN(C)C(=O)NC1CCC2C3CCC(C3)C12
Compound: Noruron
SMILES: CN(C)C(=O)NC1CC2CC1C1CCCC21
Compound: Buthidazole
SMILES: CN1CC(O)N(C1=O)c1nnc(s1)C(C)(C)C
Compound: chlorfenac
SMILES: C1(=CC=C(C(=C1Cl)CC(O)=O)Cl)Cl
Compound: Chlorfenprop-methyl
SMILES: COC(=O)C(Cl)Cc1ccc(Cl)cc1
Compound: Credazine
SMILES: Cc1ccccc1Oc1cccnn1
Compound: Cyometrinil
SMILES: N#CCON=C(C#N)c1ccccc1
Compound: Dimexano
SMILES: COC(=S)SSC(=S)OC
Compound: pinoquercetin
SMILES: Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O
Compound: Dinoseb acetate
SMILES: CCC(C)c1cc(cc(c1OC(C)=O)[N+]([O-])=O)[N+]([O-])=O
Compound: Dixanthogen
SMILES: CCOC(=S)SSC(=S)OCC
Compound: Fenthiaprop
SMILES: CC(Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(O)=O
Compound: Hexachloroacetone
SMILES: ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl
Compound: Methazole
SMILES: Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O
Compound: Methoxyphenone
SMILES: COc1ccc(cc1C)C(=O)c1cccc(C)c1
Compound: Naphthalic anhydride
SMILES: O=C1OC(=O)c2cccc3cccc1c23
Compound: Oxapyrazon
SMILES: OC(=O)C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br
Compound: Proxan
SMILES: CC(C)OC(S)=S
Compound: Pydanon
SMILES: OC(=O)CC1(O)CC(=O)NNC1=O
Compound: Terbucarb
SMILES: CNC(=O)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C
Compound: Tridiphane
SMILES: Clc1cc(Cl)cc(c1)C1(CC(Cl)(Cl)Cl)CO1
Compound: Etacelasil
SMILES: COCCO[Si](CCCl)(OCCOC)OCCOC
Compound: Piproctanyl
SMILES: CC(C)CCCC(C)CC[N+]1(CC=C)CCCCC1
Compound: Heptopargil
SMILES: CC1(C)C2CCC1(C)\C(C2)=N\OCC#C
Compound: Triapenthenol
SMILES: CC(C)(C)C(O)C(=C/C1CCCCC1)\n1cncn1
Compound: ANTU
SMILES: NC(=S)Nc1cccc2ccccc12
Compound: Bisthiosemi
SMILES: NC(=S)NNCNNC(N)=S
Compound: Crimidine
SMILES: CN(C)c1cc(C)nc(Cl)n1
Compound: Norbormide
SMILES: OC(C1=CC2C3C(C1C2=C(c1ccccc1)c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ccccn1
Compound: Phosacetim
SMILES: CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Compound: Pindone
SMILES: CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
Compound: Butopyronoxyl
SMILES: CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
Compound: Dibutyl succinate
SMILES: CCCCOC(=O)CCC(=O)OCCCC
Compound: Trifenmorph
SMILES: C1CN(CCO1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Compound: Propyl isome
SMILES: CCCOC(=O)C1C(C)Cc2cc3OCOc3cc2C1C(=O)OCCC
Compound: Sesamex
SMILES: CCOCCOCCOC(C)Oc1ccc2OCOc2c1
Compound: Piperonyl sulfoxide
SMILES: CCCCCCCCS(=O)C(C)Cc1ccc2OCOc2c1
Compound: S-Seven
SMILES: CCOP(=S)(Oc1ccc(Cl)cc1Cl)c1ccccc1
Compound: TCA-ethadyl
SMILES: ClC(Cl)(Cl)C(=O)OCCOC(=O)C(Cl)(Cl)Cl
Compound: Pinosylvin methyl ether
SMILES: COc1cc(O)cc(\C=C\c2ccccc2)c1
Compound: bis(chloromethyl) ether
SMILES: ClCOCCl
Compound: Chloromethyl methyl ether
SMILES: COCCl
Compound: Benzal chloride
SMILES: ClC(Cl)c1ccccc1
Compound: (trichloromethyl)benzene
SMILES: C1=CC=CC(=C1)C(Cl)(Cl)Cl
Compound: benzoyl chloride
SMILES: ClC(=O)C1=CC=CC=C1
Compound: 4-Chloro-ortho-toluidine
SMILES: Cc1cc(Cl)ccc1N
Compound: Chlorozotocin
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC(=O)N(CCCl)N=O)C=O
Compound: Cyclopenta[cd]pyrene
SMILES: c1cc2cc3cccc4ccc5ccc1c2c5c34
Compound: pioglitazone
SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Compound: Dimethylcarbamoyl chloride
SMILES: CN(C)C(Cl)=O
Compound: Tris(2,3-dibromopropyl) phosphate
SMILES: BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr
Compound: 2-Amino-9H-pyrido[2,3-b]indole
SMILES: Nc1ccc2c(n1)[nH]c1ccccc21
Compound: ortho-Aminoazotoluene
SMILES: Cc1ccccc1\N=N\c1ccc(N)c(C)c1
Compound: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole
SMILES: Nc1nnc(s1)-c1ccc(o1)[N+]([O-])=O
Compound: Trehalose-6,6'-dibehenate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: o-anisidine
SMILES: C1=CC=CC(=C1N)OC
Compound: Pioglitazone hydrochloride
SMILES: C1(CC2=CC=C(OCCC3=CC=C(CC)C=N3)C=C2)C(NC(S1)=O)=O.Cl
Compound: Benz[j]aceanthrylene
SMILES: C1=Cc2c3c1cccc3cc1c2ccc2ccccc12
Compound: Benzo[j]fluoranthene
SMILES: c1ccc2c-3c(ccc2c1)-c1cccc2cccc-3c12
Compound: benzo[c]phenanthrene
SMILES: C12=C3C(=CC=C1C=CC4=C2C=CC=C4)C=CC=C3
Compound: Benzyl violet 4B
SMILES: [Na+].CCN(Cc1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)C(c1ccc(cc1)N(C)C)=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O
Compound: 2,2-Bis(bromomethyl)propane-1,3-diol
SMILES: OCC(CO)(CBr)CBr
Compound: beta-Butyrolactone
SMILES: CC1CC(=O)O1
Compound: 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone
SMILES: OC1OC(=O)C(Cl)=C1C(Cl)Cl
Compound: Pipecuronium
SMILES: CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
Compound: 1-Chloro-2-methylpropene
SMILES: CC(C)=CCl
Compound: 4-Chloro-ortho-phenylenediamine
SMILES: Nc1ccc(Cl)cc1N
Compound: CI Acid red 114
SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)\N=N\c1ccc(cc1C)-c1ccc(\N=N/c2c(O)ccc3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Compound: CI Basic red 9
SMILES: Cl.Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1
Compound: 1-Amino-2,4-dibromoanthraquinone
SMILES: Nc1c(Br)cc(Br)c2C(=O)c3ccccc3C(=O)c12
Compound: Pontamine sky blue 5B
SMILES: [Na+].[Na+].[Na+].[Na+].C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S([O-])(=O)=O)N)S([O-])(=O)=O)OC)S([O-])(=O)=O)C=C(C=C2N)S([O-])(=O)=O
Compound: Citrus Red No.2
SMILES: C12=C(C=CC(=C1/N=N/C3=C(C=CC(=C3)OC)OC)O)C=CC=C2
Compound: para-Cresidine
SMILES: COc1ccc(C)cc1N
Compound: N,N'-Diacetylbenzidine
SMILES: CC(=O)Nc1ccc(cc1)-c1ccc(NC(C)=O)cc1
Compound: 2,4-Diaminoanisole
SMILES: COc1ccc(N)cc1N
Compound: Pipecuronium bromide
SMILES: [C@@]12([C@]3([C@@]([C@@]4([C@](C[C@H](OC(C)=O)[C@H](C4)N5CC[N+](CC5)(C)C)(CC3)[H])C)(CC[C@@]1([C@@H](OC(C)=O)[C@H](C2)N6CC[N+](CC6)(C)C)C)[H])[H])[H].[Br-].[Br-]
Compound: Dibenz[a,h]acridine
SMILES: c1ccc2c(c1)ccc1nc3c(ccc4ccccc34)cc21
Compound: Dibenz[a,j]acridine
SMILES: c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc21
Compound: 7H-Dibenzo[c,g]carbazole
SMILES: c1ccc2c3c(ccc2c1)[nH]c1ccc2ccccc2c31
Compound: Dibenzo[a,h]pyrene
SMILES: c1ccc2c(c1)cc1ccc3c4ccccc4cc4ccc2c1c34
Compound: Dibenzo[a,i]pyrene
SMILES: c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34
Compound: 3,3'-Dichlorobenzidine
SMILES: Nc1ccc(cc1Cl)-c1ccc(N)c(Cl)c1
Compound: 3,3'-Dichloro-4,4'-diaminodiphenyl ether
SMILES: Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl
Compound: 1,2-Diethylhydrazine
SMILES: CCNNCC
Compound: Diglycidyl resorcinol ether
SMILES: C(Oc1cccc(OCC2CO2)c1)C1CO1
Compound: Dihydrosafrole
SMILES: CCCc1ccc2OCOc2c1
Compound: piperacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C(O)=O
Compound: Diisopropyl sulfate
SMILES: CC(C)OS(=O)(=O)OC(C)C
Compound: 3,3'-Dimethoxybenzidine
SMILES: COc1cc(ccc1N)-c1ccc(N)c(OC)c1
Compound: trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole
SMILES: CN(C)\C=N\c1nnc(\C=C\c2ccc(o2)[N+]([O-])=O)o1
Compound: 3,7-Dinitrofluoranthene
SMILES: [O-][N+](=O)c1cccc-2c1-c1cccc3c(ccc-2c13)[N+]([O-])=O
Compound: 3,9-Dinitrofluoranthene
SMILES: [O-][N+](=O)c1ccc-2c(c1)-c1ccc([N+]([O-])=O)c3cccc-2c13
Compound: Disperse Blue 1
SMILES: Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12
Compound: 1,2-Epoxybutane
SMILES: CCC1CO1
Compound: Ethyl acrylate
SMILES: CCOC(=O)C=C
Compound: Nifurthiazole
SMILES: [O-][N+](=O)c1ccc(o1)-c1csc(NNC=O)n1
Compound: Fusarin C
SMILES: COC(=O)C(=C\C)\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O
Compound: piperacillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O
Compound: Glu-P-1
SMILES: Cc1cccn2c1nc1ccc(N)nc21
Compound: Glu-P-2
SMILES: Nc1ccc2nc3ccccn3c2n1
Compound: HC Blue No.1
SMILES: CNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO
Compound: (E,E)-2,4-hexadienal
SMILES: C(/C=C/C=C/C)([H])=O
Compound: Indeno[1,2,3-cd]pyrene
SMILES: c1ccc2c(c1)c1ccc3ccc4cccc5cc2c1c3c45
Compound: 2-Amino-3-methyl-9H-pyrido[2,3-b]indole
SMILES: Cc1cc2c(nc1N)[nH]c1ccccc21
Compound: MeIQ
SMILES: Cc1cc2ncccc2c2nc(N)n(C)c12
Compound: Merphalan
SMILES: NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
Compound: Piperaduncin B
SMILES: COC(=O)c1ccc(O)c(c1)[C@@H]1[C@H](Oc2c1c(OC)cc(O)c2C(=O)CCc1ccccc1)C(C)(C)O
Compound: 2-Methylaziridine
SMILES: CC1CN1
Compound: Methylazoxymethanol acetate
SMILES: CC(=O)OC\N=[N+](\C)[O-]
Compound: 5-Methylchrysene
SMILES: Cc1cc2ccccc2c2ccc3ccccc3c12
Compound: 4,4'-Methylene bis(2-methylaniline)
SMILES: Cc1cc(Cc2ccc(N)c(C)c2)ccc1N
Compound: Methyl isobutyl ketone
SMILES: CC(C)CC(C)=O
Compound: 2-Methyl-1-nitroanthraquinone
SMILES: Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+]([O-])=O
Compound: Methylthiouracil
SMILES: Cc1cc(=O)[nH]c(=S)[nH]1
Compound: 4,4'-Bis(dimethylamino)benzophenone
SMILES: CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C
Compound: Levofuraltadone
SMILES: [O-][N+](=O)c1ccc(\C=N\N2C[C@H](CN3CCOCC3)OC2=O)o1
Compound: Niridazole
SMILES: [O-][N+](=O)c1cnc(s1)N1CCNC1=O
Compound: 5-Nitroacenaphthene
SMILES: [O-][N+](=O)c1ccc2CCc3cccc1c23
Compound: 6-Nitrochrysene
SMILES: [O-][N+](=O)c1cc2c3ccccc3ccc2c2ccccc12
Compound: Nifuradene
SMILES: [O-][N+](=O)c1ccc(\C=N\N2CCNC2=O)o1
Compound: N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide
SMILES: CC(=O)Nc1nc(cs1)-c1ccc(o1)[N+]([O-])=O
Compound: Nitrogen mustard N-oxide
SMILES: CN(=O)(CCCl)CCCl
Compound: 4-Nitropyrene
SMILES: [O-][N+](=O)c1cc2cccc3ccc4cccc1c4c23
Compound: N-Nitrosodi-n-butylamine
SMILES: CCCCN(CCCC)N=O
Compound: N-Nitrosodiethanolamine
SMILES: OCCN(CCO)N=O
Compound: N-Nitrosodi-n-propylamine
SMILES: CCCN(CCC)N=O
Compound: 3-(N-Nitrosomethylamino)propionitrile
SMILES: CN(CCC#N)N=O
Compound: Piperdial
SMILES: C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12
Compound: N-Nitrosomethylethylamine
SMILES: CCN(C)N=O
Compound: N-Nitrosomethylvinylamine
SMILES: CN(C=C)N=O
Compound: N-Nitrosopyrrolidine
SMILES: O=NN1CCCC1
Compound: N-nitrososarcosine
SMILES: CN(CC(O)=O)N=O
Compound: Oil Orange SS
SMILES: Cc1ccccc1\N=N\c1c(O)ccc2ccccc12
Compound: Panfuran S
SMILES: OCN(CO)c1ncc(\C=C\c2ccc(o2)[N+]([O-])=O)nn1
Compound: Phenyl glycidyl ether
SMILES: C(Oc1ccccc1)C1CO1
Compound: Ponceau 3R
SMILES: [NaH].[Na+].Cc1cc(C)c(cc1C)\N=N\c1c(O)c(cc2cc(ccc12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: acid red 26
SMILES: [Na+].[Na+].Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Compound: 1,3-Propane sultone
SMILES: O=S1(=O)CCCO1
Compound: Sodium ortho-phenylphenate
SMILES: [Na+].[O-]c1ccccc1-c1ccccc1
Compound: Tetranitromethane
SMILES: [O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O
Compound: N-Nitroso-N-methylurethane
SMILES: CCOC(=O)N(C)N=O
Compound: 4,4'-Thiodianiline
SMILES: Nc1ccc(Sc2ccc(N)cc2)cc1
Compound: Trichlormethine
SMILES: Cl.ClCCN(CCCl)CCCl
Compound: Trp-P-1
SMILES: Cc1nc(N)c(C)c2[nH]c3ccccc3c12
Compound: 4-Vinylcyclohexene
SMILES: C1C=CCC(C1)C=C
Compound: Acepyrene
SMILES: C1Cc2cc3cccc4ccc5ccc1c2c5c34
Compound: Allyl isovalerate
SMILES: CC(C)CC(=O)OCC=C
Compound: 5-Aminoacenaphthene
SMILES: Nc1ccc2CCc3cccc1c23
Compound: 1-Amino-2-methylanthraquinone
SMILES: Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N
Compound: 2-Amino-4-nitrophenol
SMILES: Nc1cc(ccc1O)[N+]([O-])=O
Compound: 2-Amino-5-nitrophenol
SMILES: Nc1ccc(cc1O)[N+]([O-])=O
Compound: 4-Amino-2-nitrophenol
SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O
Compound: 2-Amino-5-nitrothiazole
SMILES: Nc1ncc(s1)[N+]([O-])=O
Compound: 11-Aminoundecanoic acid
SMILES: NCCCCCCCCCCC(O)=O
Compound: p-anisidine
SMILES: C1=C(C=CC(=C1)OC)N
Compound: Anthanthrene
SMILES: c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c45
Compound: Arsenobetaine
SMILES: C[As+](C)(C)CC([O-])=O
Compound: 2-(1-Aziridinyl)ethanol
SMILES: OCCN1CC1
Compound: Aziridyl benzoquinone
SMILES: COCCOC1=C(N2CC2)C(=O)C(OCCOC)=C(N2CC2)C1=O
Compound: 11H-Benz[bc]aceanthrylene
SMILES: C1c2cccc3ccc4cc5ccccc5c1c4c23
Compound: Benz[l]aceanthrylene
SMILES: C1=Cc2c3c1cccc3cc1ccc3ccccc3c21
Compound: Benz[a]acridine
SMILES: c1ccc2nc3ccc4ccccc4c3cc2c1
Compound: Benz[c]acridine
SMILES: c1ccc2nc3c(ccc4ccccc34)cc2c1
Compound: Benzo[b]chrysene
SMILES: c1ccc2cc3c(ccc4c5ccccc5ccc34)cc2c1
Compound: piperonal
SMILES: [H]C(=O)c1ccc2OCOc2c1
Compound: Benzo[a]fluoranthene
SMILES: c1ccc-2c(c1)-c1cccc3cc4ccccc4c-2c13
Compound: Benzo[ghi]fluoranthene
SMILES: c1cc2c3cccc4ccc5ccc(c1)c2c5c34
Compound: Benzo[a]fluorene
SMILES: C1c2ccccc2-c2ccc3ccccc3c12
Compound: Benzo[c]fluorene
SMILES: C1c2ccccc2-c2c1ccc1ccccc21
Compound: para-Benzoquinone dioxime
SMILES: ON=C1C=CC(C=C1)=NO
Compound: Benzoyl peroxide
SMILES: O=C(OOC(=O)c1ccccc1)c1ccccc1
Compound: Bis(1-aziridinyl)morpholinophosphine sulfide
SMILES: S=P(N1CC1)(N1CC1)N1CCOCC1
Compound: 1,2-Bis(chloromethoxy)ethane
SMILES: ClCOCCOCCl
Compound: 1,4-Bis(chloromethoxymethyl)benzene
SMILES: ClCOCc1ccc(COCCl)cc1
Compound: Bis(2-chloro-1-methylethyl)ether
SMILES: CC(CCl)OC(C)CCl
Compound: Piplartine
SMILES: COc1cc(cc(OC)c1OC)\C=C\C(=O)N1CCC=CC1=O
Compound: Bis(2,3-epoxycyclopentyl)ether
SMILES: C1CC(OC2CCC3OC23)C2OC12
Compound: Brilliant Blue
SMILES: [Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccccc1S([O-])(=O)=O
Compound: Bromochloroacetonitrile
SMILES: ClC(Br)C#N
Compound: 1-tert-Butoxy-2-propanol
SMILES: CC(O)COC(C)(C)C
Compound: Carmoisine
SMILES: [Na+].[Na+].Oc1c(cc(c2ccccc12)S([O-])(=O)=O)\N=N\c1ccc(c2ccccc12)S([O-])(=O)=O
Compound: Chlorodifluoromethane
SMILES: FC(F)Cl
Compound: 3-Chloro-2-methylpropene
SMILES: CC(=C)CCl
Compound: pipobroman
SMILES: N1(CCN(CC1)C(CCBr)=O)C(=O)CCBr
Compound: 1-chloro-3-nitrobenzene
SMILES: [N+](=O)([O-])C1=CC=CC(=C1)Cl
Compound: 4-Chloro-meta-phenylenediamine
SMILES: Nc1ccc(Cl)c(N)c1
Compound: 5-Chloro-ortho-toluidine
SMILES: Cc1ccc(Cl)cc1N
Compound: 2-Chloro-1,1,1-trifluoroethane
SMILES: FC(F)(F)CCl
Compound: Chrysoidine
SMILES: Cl.Nc1ccc(c(N)c1)\N=N\c1ccccc1
Compound: CI Acid Orange 3
SMILES: [Na+].[O-][N+](=O)c1ccc(Nc2ccc(Nc3ccccc3)c(c2)S([O-])(=O)=O)c(c1)[N+]([O-])=O
Compound: CI Acid Orange 20
SMILES: [Na+].Oc1ccc(\N=N\c2ccc(cc2)S([O-])(=O)=O)c2ccccc12
Compound: orange G
SMILES: [Na+].[Na+].Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: CI Pigment Red 3
SMILES: Cc1ccc(\N=N\c2c(O)ccc3ccccc23)c(c1)[N+]([O-])=O
Compound: Cinnamyl anthranilate
SMILES: Nc1ccccc1C(=O)OC\C=C\c1ccccc1
Compound: Piptanthine
SMILES: C1CCC(NC1)[C@@]12C[C@H](C[C@H]3CCCN[C@H]13)[C@H]1CCCCN1C2
Compound: meta-Cresidine
SMILES: COc1ccc(N)c(C)c1
Compound: Cyclamate
SMILES: [Na+].[O-]S(=O)(=O)NC1CCCCC1
Compound: Cyclochlorotine
SMILES: CC[C@@H]1NC(=O)[C@@H]2C(Cl)C(Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@@H](N[C@@H](CO)C(=O)NC1=O)c1ccccc1
Compound: 4H-Cyclopenta[def]chrysene
SMILES: C1c2cccc3ccc4c(c1cc1ccccc41)c23
Compound: 5,6-Cyclopenteno-1,2-benzanthracene
SMILES: C1Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1
Compound: D and C Red No. 9
SMILES: [Ba++].Cc1cc(\N=N\c2c(O)ccc3ccccc23)c(cc1Cl)S([O-])(=O)=O.Cc1cc(\N=N\c2c(O)ccc3ccccc23)c(cc1Cl)S([O-])(=O)=O
Compound: decabromodiphenyl ether
SMILES: C1(=C(C(=C(C(=C1Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br)Br)Br
Compound: Dibenz[a,c]anthracene
SMILES: c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1
Compound: Dibenz[a,j]anthracene
SMILES: c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc21
Compound: Dibenzo[a,e]fluoranthene
SMILES: c1ccc-2c(c1)-c1cc3ccccc3c3cc4ccccc4c-2c13
Compound: Piquerol A
SMILES: CC(=C)[C@@H]1[C@H](O)C=C[C@H](O)C1=C
Compound: 13H-Dibenzo[a,g]fluorene
SMILES: C1c2ccc3ccccc3c2-c2ccc3ccccc3c12
Compound: Dibenzo[h,rst]pentaphene
SMILES: c1ccc2c(c1)cc1c3ccccc3c3cc4ccccc4c4ccc2c1c34
Compound: Dibenzo[a,e]pyrene
SMILES: c1ccc2c(c1)cc1c3ccccc3c3cccc4ccc2c1c34
Compound: Dibenzo[e,l]pyrene
SMILES: c1ccc2c(c1)c1cccc3c4ccccc4c4cccc2c4c13
Compound: Dichloroacetonitrile
SMILES: ClC(Cl)C#N
Compound: Dibromoacetonitrile
SMILES: BrC(Br)C#N
Compound: trans-1,4-Dichlorobutene
SMILES: ClC\C=C\CCl
Compound: 2,6-Dichloro-para-phenylenediamine
SMILES: Nc1cc(Cl)c(N)c(Cl)c1
Compound: N,N'-diethylthiourea
SMILES: CCNC(=S)NCC
Compound: Dihydroaceanthrylene
SMILES: C1Cc2c3c1cccc3cc1ccccc21
Compound: Pirbuterol
SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
Compound: Dimethoxane
SMILES: CC1CC(OC(C)=O)OC(C)O1
Compound: 3,3'-Dimethoxybenzidine-4,4'-diisocyanate
SMILES: COc1cc(ccc1N=C=O)-c1ccc(N=C=O)c(OC)c1
Compound: 4,4'-Dimethylangelicin
SMILES: Cc1coc2ccc3c(C)cc(=O)oc3c12
Compound: 4,5'-Dimethylangelicin
SMILES: Cc1cc2c(ccc3c(C)cc(=O)oc23)o1
Compound: Dimethyl hydrogen phosphite
SMILES: COP(=O)OC
Compound: 1,4-Dimethylphenanthrene
SMILES: Cc1ccc(C)c2c1ccc1ccccc21
Compound: 1,3-Dinitropyrene
SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)c2ccc3cccc4ccc1c2c34
Compound: Dinitrosopentamethylenetetramine
SMILES: O=NN1CN2CN(C1)CN(C2)N=O
Compound: 3,5-Dinitrotoluene
SMILES: Cc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Compound: 2,4'-Diphenyldiamine
SMILES: Nc1ccc(cc1)-c1ccccc1N
Compound: Pirbuterol acetate
SMILES: C(C)(O)=O.C=1(N=C(C(O)=CC1)CO)C(CNC(C)(C)C)O
Compound: Doxefazepam
SMILES: OCCN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1F
Compound: Doxylamine succinate
SMILES: OC(=O)CCC(O)=O.CN(C)CCOC(C)(c1ccccc1)c1ccccn1
Compound: Dulcin
SMILES: CCOc1ccc(NC(N)=O)cc1
Compound: 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate
SMILES: CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C
Compound: 2-Ethylhexyl acrylate
SMILES: CCCCC(CC)COC(=O)C=C
Compound: Ethyl selenac
SMILES: [Se+4].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S
Compound: Evans blue
SMILES: [Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Compound: Fast green FCF
SMILES: C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S([O-])(=O)=O)O)=C\3/C=C/C(/C=C3)=[N+](\CC4=CC=CC(=C4)S([O-])(=O)=O)/CC)N(CC5=CC=CC(=C5)S([O-])(=O)=O)CC.[Na+].[Na+]
Compound: Glycidyl oleate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC1CO1
Compound: pirenzepine
SMILES: CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Compound: Glycidyl stearate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1CO1
Compound: Guinea Green B
SMILES: [Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O
Compound: HC Blue No. 2
SMILES: OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO
Compound: HC Red No. 3
SMILES: Nc1ccc(NCCO)c(c1)[N+]([O-])=O
Compound: HC Yellow No. 4
SMILES: OCCNc1ccc(cc1OCCO)[N+]([O-])=O
Compound: 4-Hydroxyazobenzene
SMILES: Oc1ccc(cc1)\N=N\c1ccccc1
Compound: Hydroxysenkirkine
SMILES: C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)[C@@]23O
Compound: Lauroyl peroxide
SMILES: CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
Compound: pirimicarb
SMILES: CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
Compound: Mannomustine dihydrochloride
SMILES: Cl.Cl.O[C@H](CNCCCl)[C@@H](O)[C@H](O)[C@H](O)CNCCCl
Compound: Methyl acrylate
SMILES: COC(=O)C=C
Compound: 5-Methylangelicin
SMILES: Cc1cc2occc2c2oc(=O)ccc12
Compound: 1-Methylchrysene
SMILES: Cc1cccc2c1ccc1c3ccccc3ccc21
Compound: 2-Methylchrysene
SMILES: Cc1ccc2c(ccc3c4ccccc4ccc23)c1
Compound: 3-Methylchrysene
SMILES: Cc1ccc2ccc3c4ccccc4ccc3c2c1
Compound: 4-Methylchrysene
SMILES: Cc1cccc2ccc3c4ccccc4ccc3c12
Compound: 6-Methylchrysene
SMILES: Cc1cc2c3ccccc3ccc2c2ccccc12
Compound: N-Methyl-N,4-dinitrosoaniline
SMILES: CN(N=O)c1ccc(cc1)N=O
Compound: piroxicam
SMILES: CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
Compound: 2-Methylfluoranthene
SMILES: Cc1cc2-c3ccccc3-c3cccc(c1)c23
Compound: 3-Methylfluoranthene
SMILES: Cc1ccc2-c3ccccc3-c3cccc1c23
Compound: N-Methylolacrylamide
SMILES: OCNC(=O)C=C
Compound: 7-Methylpyrido[3,4-c]psoralen
SMILES: Cc1c2occc2cc2c3ccncc3c(=O)oc12
Compound: Methyl selenac
SMILES: CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C
Compound: Musk ambrette
SMILES: COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C
Compound: 1,5-Naphthalene diisocyanate
SMILES: O=C=Nc1cccc2c(cccc12)N=C=O
Compound: Naphtho[1,2-b]fluoranthene
SMILES: c1ccc-2c(c1)-c1cccc3c1c-2cc1c2ccccc2ccc31
Compound: Naphtho[2,1-a]fluoranthene
SMILES: c1ccc-2c(c1)-c1cccc3cc4c(ccc5ccccc45)c-2c13
Compound: Naphtho[2,3-e]pyrene
SMILES: c1ccc2cc3c4cccc5ccc6cccc(c3cc2c1)c6c45
Compound: Nithiazide
SMILES: CCNC(=O)Nc1ncc(s1)[N+]([O-])=O
Compound: 9-Nitroanthracene
SMILES: [O-][N+](=O)c1c2ccccc2cc2ccccc12
Compound: 7-Nitrobenz[a]anthracene
SMILES: [O-][N+](=O)c1c2ccccc2cc2c1ccc1ccccc21
Compound: 6-Nitrobenzo[a]pyrene
SMILES: [O-][N+](=O)c1c2ccccc2c2ccc3cccc4ccc1c2c34
Compound: 4-Nitrobiphenyl
SMILES: [O-][N+](=O)c1ccc(cc1)-c1ccccc1
Compound: 3-Nitroperylene
SMILES: [O-][N+](=O)c1ccc2c3cccc4cccc(c5cccc1c25)c34
Compound: 2-Nitropyrene
SMILES: [O-][N+](=O)c1cc2ccc3cccc4ccc(c1)c2c34
Compound: N'-Nitrosoanabasine
SMILES: O=NN1CCCCC1c1cccnc1
Compound: N'-Nitrosoanatabine
SMILES: O=NN1C=CCC[C@@H]1c1cccnc1
Compound: para-Nitrosodiphenylamine
SMILES: O=Nc1ccc(Nc2ccccc2)cc1
Compound: piscerythramine
SMILES: COc1c(N)c(O)c(CC=C(C)C)c(c1CC=C(C)C)-c1coc2cc(O)cc(O)c2c1=O
Compound: N-Nitrosofolic acid
SMILES: Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N(N=O)[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)n1
Compound: N-Nitrosoguvacine
SMILES: OC(=O)C1=CCCN(C1)N=O
Compound: N-Nitrosoguvacoline
SMILES: COC(=O)C1=CCCN(C1)N=O
Compound: N-Nitrosohydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)N=O)C(O)=O
Compound: 3-(N-Nitrosomethylamino)propionaldehyde
SMILES: CN(CCC=O)N=O
Compound: N-Nitrosoproline
SMILES: OC(=O)[C@@H]1CCCN1N=O
Compound: Nitrovin
SMILES: NC(=N)NN=C(\C=C\c1ccc(o1)[N+]([O-])=O)/C=C/c1ccc(o1)[N+]([O-])=O
Compound: 1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene
SMILES: Cc1c2ccccc2c(C)c2c3C=CC4OC4c3ccc12
Compound: trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene
SMILES: Cc1c2ccccc2c(C)c2c3C=C[C@H](O)[C@@H](O)c3ccc12
Compound: Estradiol mustard
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl
Compound: Phenicarbazide
SMILES: NC(=O)NNc1ccccc1
Compound: Ponceau SX
SMILES: [Na+].[Na+].Cc1cc(C)c(cc1\N=N\c1cc(O)c2ccccc2c1S([O-])(=O)=O)S([O-])(=O)=O
Compound: Potassium bis(2-hydroxyethyl)dithiocarbamate
SMILES: [K+].OCCN(CCO)C([S-])=S
Compound: Prednimustine
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
Compound: Pronetalol hydrochloride
SMILES: Cl.CC(C)NCC(O)c1ccc2ccccc2c1
Compound: n-Propyl carbamate
SMILES: CCCOC(N)=O
Compound: Ptaquiloside
SMILES: C[C@@H]1C[C@@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(C)C3(CC3)[C@@](C)(O)C2C1=O
Compound: Pyrido[3,4-c]psoralen
SMILES: O=c1oc2cc3occc3cc2c2ccncc12
Compound: Ripazepam
SMILES: CCn1nc(C)c2NC(=O)CN=C(c12)c1ccccc1
Compound: Pithecolobine
SMILES: CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
Compound: Semicarbazide hydrochloride
SMILES: Cl.NNC(N)=O
Compound: Sudan II
SMILES: Cc1ccc(\N=N\c2c(O)ccc3ccccc23)c(C)c1
Compound: Sudan III
SMILES: C1=C(C=CC(=C1)N=NC2=C3C(=CC=C2O)C=CC=C3)N=NC4=CC=CC=C4
Compound: Sudan Brown RR
SMILES: Nc1ccc(c(N)c1)\N=N\c1cccc2ccccc12
Compound: Sudan Red 7B
SMILES: CCNc1ccc2ccccc2c1\N=N\c1ccc(cc1)\N=N\c1ccccc1
Compound: Sunset Yellow FCF
SMILES: [Na+].[Na+].Oc1ccc2cc(ccc2c1\N=N\c1ccc(cc1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: Pittoside A
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO)C[C@H](O)[C@@]43C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
Compound: 2,2',5,5'-Tetrachlorobenzidine
SMILES: Nc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(N)cc1Cl
Compound: Trichloroacetonitrile
SMILES: ClC(Cl)(Cl)C#N
Compound: Triethylene glycol diglycidyl ether
SMILES: C(COCCOCC1CO1)OCCOCC1CO1
Compound: 4,4',6-Trimethylangelicin
SMILES: Cc1coc2c(C)cc3c(C)cc(=O)oc3c12
Compound: 2,4,5-Trimethylaniline
SMILES: Cc1cc(C)c(N)cc1C
Compound: 2,4,6-Trimethylaniline
SMILES: Cc1cc(C)c(N)c(C)c1
Compound: Tris(1-aziridinyl)phosphine oxide
SMILES: O=P(N1CC1)(N1CC1)N1CC1
Compound: 1,2,3-Tris(chloromethoxy)propane
SMILES: ClCOCC(COCCl)OCCl
Compound: Vat Yellow 4
SMILES: O=c1c2ccccc2c2ccc3c4c(ccc1c24)c1ccccc1c3=O
Compound: pivampicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)C(C)(C)C
Compound: Vinylidene fluoride
SMILES: FC(F)=C
Compound: N-Vinyl-2-pyrrolidone
SMILES: C=CN1CCCC1=O
Compound: Yellow AB
SMILES: Nc1ccc2ccccc2c1\N=N\c1ccccc1
Compound: Yellow OB
SMILES: Cc1ccccc1\N=N\c1c(N)ccc2ccccc12
Compound: Tris(2-methyl-1-aziridinyl)phosphine oxide
SMILES: CC1CN1P(=O)(N1CC1C)N1CC1C
Compound: Treosulfan
SMILES: CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O
Compound: (1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol
SMILES: Cc1c2ccccc2c(C)c2c3[C@@H]4O[C@@H]4[C@H](O)[C@@H](O)c3ccc12
Compound: 7-Hydroxymethyl-12-methylbenz[a]anthracene
SMILES: Cc1c2ccccc2c(CO)c2ccc3ccccc3c12
Compound: Plantamajoside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate
SMILES: Cc1c2ccccc2c(COS(O)(=O)=O)c2ccc3ccccc3c12
Compound: 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone
SMILES: OCN(CCCC(=O)c1cccnc1)N=O
Compound: 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone
SMILES: O=NNCCCC(=O)c1cccnc1
Compound: 4-Hydroxy-1-(3-pyridinyl)-1-butanone
SMILES: N1=CC=CC(=C1)C(CCCO)=O
Compound: 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone
SMILES: CN(N=O)C(O)CCC(=O)c1cccnc1
Compound: Ethyl tellurac
SMILES: [Te+4].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S
Compound: 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol
SMILES: CN(CCCC(O)C1=CN=CC=C1)N=O
Compound: 1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol
SMILES: CN(N=O)C(O)CCC(O)c1cccnc1
Compound: 5-(3-Pyridyl)-2-hydroxytetrahydrofuran
SMILES: OC1CCC(O1)c1cccnc1
Compound: gamma-Hydroxy-3-pyridinebutanoate
SMILES: OC(CCC(O)=O)c1cccnc1
Compound: alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol
SMILES: OCN(CCCC(O)c1cccnc1)N=O
Compound: alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol
SMILES: O\N=N\CCCC(O)c1cccnc1
Compound: 1-(3-Pyridinyl)-1,4-butanediol
SMILES: OCCCC(O)c1cccnc1
Compound: Fusarenone X
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@@]21CO1
Compound: Aflatoxicol
SMILES: COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(O)CCc3c12
Compound: Aflatoxin P1
SMILES: Oc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)CCc3c12
Compound: Aflatoxin B1 diol
SMILES: COc1cc2O[C@H]3O[C@@H](O)[C@H](O)[C@H]3c2c2oc(=O)c3C(=O)CCc3c12
Compound: 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal
SMILES: COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12
Compound: alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde
SMILES: COc1cc(O)c(C(C=O)C(O)CO)c2oc(=O)c3C(=O)CCc3c12
Compound: Sodium diethyldithiocarbamate
SMILES: [Na+].CCN(CC)C([S-])=S
Compound: 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone
SMILES: CN(CCCC(=O)c1ccc[n+]([O-])c1)N=O
Compound: 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol
SMILES: CN(CCCC(O)c1ccc[n+]([O-])c1)N=O
Compound: 7,12-Dimethylbenz[a]anthracene 5,6-oxide
SMILES: Cc1c2C3OC3c3ccccc3-c2c(C)c2ccccc12
Compound: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
SMILES: CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)c1cccnc1)N=O
Compound: NNAL-N-glucuronide
SMILES: CN(CCCC(O)c1ccc[n+](c1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)N=O
Compound: trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene
SMILES: Cc1c2[C@H](O)[C@@H](O)c3ccccc3-c2c(C)c2ccccc12
Compound: eprinomectin component B1a
SMILES: CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: eprinomectin component B1b
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1NC(C)=O
Compound: zofenopril calcium
SMILES: [Ca++].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1
Compound: zofenopril(1-)
SMILES: C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1
Compound: zofenoprilat
SMILES: C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Compound: zofenoprilat arginine
SMILES: N[C@@H](CCCNC(N)=N)C(O)=O.C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Compound: zofenoprilat(1-)
SMILES: C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1
Compound: 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-)
SMILES: CCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC
Compound: 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-)
SMILES: CCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC
Compound: 6-linalyl-2-O,3-dimethylflaviolin
SMILES: COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C
Compound: 2-O,3-dimethylflaviolin
SMILES: COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
Compound: diminazene(2+)
SMILES: NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1
Compound: diminazene diaceturate
SMILES: CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)C1=CC=C(NN=NC2=CC=C(C=C2)C(N)=N)C=C1
Compound: (13Z)-octadecenoic acid
SMILES: CCCC\C=C/CCCCCCCCCCCC(O)=O
Compound: (13Z)-octadecenoate
SMILES: CCCC\C=C/CCCCCCCCCCCC([O-])=O
Compound: icariside II
SMILES: COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: monascin
SMILES: CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(\C=C\C)=C3)C(=O)[C@]2(C)OC1=O
Compound: leucascandrolide A congener
SMILES: CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@H](C[C@@H]3C[C@H](C[C@H](CC(=O)O1)O3)OC(=O)\C=C/CCc1coc(\C=C/CNC(=O)OC)n1)OC)O2
Compound: trehalose 6,6'-dimycolate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Trolox
SMILES: Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Compound: 15(R)-HPETE(1-)
SMILES: CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 15(R)-HPETE
SMILES: CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 11(R)-HPETE(1-)
SMILES: C(/C=C\C/C=C\CCCC(=O)[O-])[C@H](/C=C/C=C\CCCCC)OO
Compound: prostaglandin G2(1-)
SMILES: CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O
Compound: 4-nitrophenyl acetate
SMILES: CC(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: dodecyl(triphenyl)phosphonium
SMILES: CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: dodecyl(triphenyl)phosphonium bromide
SMILES: [Br-].CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: Platyphylline
SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
Compound: dermaseptin s3(1-16)-NH2
SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
Compound: gepinacin
SMILES: COc1ccc(NC(=O)COc2cccc(OCC(C)C)c2)cc1
Compound: dihydromotuporamine C
SMILES: NCCCNCCCN1CCCCCCCCCCCCCC1
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol
SMILES: CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
Compound: butopamine
SMILES: C[C@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)cc1
Compound: ent-butopamine
SMILES: C[C@@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1
Compound: Plaunol B
SMILES: OC[C@@]12[C@H]3CC(=C)[C@]4(C[C@H](OC4=O)c4ccoc4)[C@H]1CCC=C2C(=O)O3
Compound: BODIPY-3823
SMILES: Cc1ccc2C=C3C=CC(CCCCCCCCCCCC(O)=O)=[N+]3[B-](F)(F)n12
Compound: biotinylated alpha-gal
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Compound: 4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol
SMILES: C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1
Compound: 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol
SMILES: C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)cc1
Compound: nolinospiroside F
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1
Compound: N-(2-chlorobenzyl)-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide
SMILES: Cc1ccc(C)c(c1)-n1cnc2cc(ccc12)C(=O)NCc1ccccc1Cl
Compound: N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILES: CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
Compound: Plaunol D
SMILES: O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)c1ccoc1
Compound: curvularol
SMILES: CC1=C[C@@H]2O[C@@]3(O)C[C@@]4(CO4)[C@](C)(C3O)[C@@]2(C)CC1
Compound: DH334
SMILES: [Br-].CCCC[n+]1ccc2c(c1-c1ccccc1Cl)n(Cc1ccccc1)c1ccccc21
Compound: DH334(1+)
SMILES: CCCC[n+]1ccc2c(c1-c1ccccc1Cl)n(Cc1ccccc1)c1ccccc21
Compound: DH335
SMILES: [Br-].CCCC[n+]1ccc2c(c1)n(Cc1ccccc1)c1ccccc21
Compound: DH335(1+)
SMILES: CCCC[n+]1ccc2c(c1)n(Cc1ccccc1)c1ccccc21
Compound: AS-I-145
SMILES: COc1cc2cc([nH]c2c(OC)c1OC)C(=O)Nc1cc(N)c2ccccc2c1CCCl
Compound: Pleniradin
SMILES: CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O
Compound: ELQ-271
SMILES: Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Compound: pomecin A
SMILES: OC(=O)CCCCCCC\C=C/C#CC#Cc1ccco1
Compound: 2-amino-6,7-dimethyl-4-oxo-8-(1'-D-ribityl)-4,8-dihydropteridine
SMILES: Cc1nc2c(nc(N)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: ridaforolimus
SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)C(OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(C)(C)=O
Compound: 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O
Compound: 7-oxolithocholic acid
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O
Compound: Plenolin
SMILES: C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O
Compound: 3-methoxy-5-methyl-1-naphthoic acid
SMILES: COc1cc(C(O)=O)c2cccc(C)c2c1
Compound: vitexin 2''-O-beta-L-rhamnoside
SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Compound: 7-O-methylvitexin 2''-O-beta-L-rhamnoside
SMILES: COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(4-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3
Compound: 2-oxohept-4-ene-1,7-dioic acid
SMILES: OC(=O)C\C=C\CC(=O)C(O)=O
Compound: 5-(2-hydroxyethyl)-1,3-thiazole
SMILES: OCCc1cncs1
Compound: alpha-L-Fucp-(1->6)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Pleuromutilin
SMILES: CC1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CO
Compound: alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA
SMILES: O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA
SMILES: O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: alpha-D-GlcpA4Me-(1->2)-beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-beta-D-Xylp
SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1C(O)=O
Compound: suvorexant
SMILES: C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1
Compound: oritavancin
SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2
Compound: Pleurostyline
SMILES: O=C1C=Cc2ccccc2C2CCNC(=O)CC(NCCCCN12)c1ccccc1
Compound: olodaterol
SMILES: COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1
Compound: idelalisib
SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Compound: vorapaxar
SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1
Compound: N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-)
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O