MonarchInit/C3PO huggingface dataset:
Compound: ampicillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O
Compound: Androstane-3,17-diol dipropionate
SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC
Compound: cassaine
SMILES: [C@]12([C@](C([C@@H](O)CC1)(C)C)(CC(=O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C
Compound: Argiotoxin 636
SMILES: N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
Compound: Argiotoxin 659
SMILES: N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
Compound: argipressin
SMILES: N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Compound: Aurin
SMILES: Oc1ccc(cc1)C(c1ccc(O)cc1)=C1C=CC(=O)C=C1
Compound: Azimilide
SMILES: CN1CCN(CCCCN2C(=O)CN(\N=C\c3ccc(o3)-c3ccc(Cl)cc3)C2=O)CC1
Compound: azithromycin dihydrate
SMILES: O.O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: BMS 204352
SMILES: COc1ccc(Cl)cc1[C@@]1(F)C(=O)Nc2cc(ccc12)C(F)(F)F
Compound: BMS 379224
SMILES: C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@@](Cn1cncn1)(OCOP(O)(O)=O)c1ccc(F)cc1F
Compound: Cassiamin C
SMILES: Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1-c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
Compound: BMS-268770
SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
Compound: BRL 32872
SMILES: Cl.COc1ccc(CCN(C)CCCN(C(=O)c2ccc(cc2)N(=O)=O)c2ccc(OC)c(OC)c2)cc1OC
Compound: Balofloxacin
SMILES: CN[C@@H]1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Compound: Batrachotoxin
SMILES: C[C@@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4
Compound: bendiocarb
SMILES: CNC(=O)Oc1cccc2OC(C)(C)Oc12
Compound: Benzamil
SMILES: Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc1ccccc1
Compound: benzarone
SMILES: CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
Compound: Cassine
SMILES: C[C@H]1N[C@@H](CCCCCCCCCCC(C)=O)CC[C@H]1O
Compound: Benzo[a]pyrene-4,5-oxide
SMILES: O1C2C1c1cc3ccccc3c3ccc4cccc2c4c13
Compound: Benzo[a]pyrene-7,8-diol
SMILES: OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O
Compound: Benzo[a]pyrene-7,8-oxide
SMILES: O1C2C=Cc3c(cc4ccc5cccc6ccc3c4c56)C12
Compound: Benzo[a]pyrene-9,10-oxide
SMILES: O1C2C=Cc3cc4ccc5cccc6ccc(c3C12)c4c56
Compound: benzo[b]fluoranthene
SMILES: c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13
Compound: Benzo[b]fluorene
SMILES: C1c2ccccc2-c2cc3ccccc3cc12
Compound: benzo[e]pyrene
SMILES: c1ccc2c(c1)c1cccc3ccc4cccc2c4c13
Compound: Benzo[ghi]perylene
SMILES: c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
Compound: Benzo[k]fluoranthene
SMILES: c1ccc2cc-3c(cc2c1)-c1cccc2cccc-3c12
Compound: Cassinine
SMILES: CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@]3(O[C@@]4(C)COC(=O)c3cccnc13)[C@@H]2C
Compound: Benzyl parahydroxybenzoate
SMILES: C1=CC(=CC=C1C(=O)OCC2=CC=CC=C2)O
Compound: allethrin
SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C
Compound: Bis(2-chloroethyl)ether
SMILES: ClCCOCCCl
Compound: Bis(3-azidopyridinium)-1,10-decane perchlorate
SMILES: [Cl-].[Cl-].[N-]=[N+]=Nc1ccc[n+](CCCCCCCCCC[n+]2cccc(c2)N=[N+]=[N-])c1
Compound: bisphenol F
SMILES: C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
Compound: BisPhenol A bis(chloroformate)
SMILES: CC(C)(c1ccc(OC(Cl)=O)cc1)c1ccc(OC(Cl)=O)cc1
Compound: Bisphenol A bis(2-hydroxyethyl)ether
SMILES: CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
Compound: Bisphenol A diglycidyl ether
SMILES: CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
Compound: bisphenol A dimethacrylate
SMILES: CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c1ccc(OC(=O)C(C)=C)cc1
Compound: Cassyfiline
SMILES: COc1cc-2c(C[C@@H]3NCCc4c(OC)c5OCOc5c-2c34)cc1O
Compound: Bisphenol A glycidylmethacrylate
SMILES: CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)COC(=O)C(C)=C)cc1
Compound: Bisphenol B
SMILES: CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Compound: Bolasterone
SMILES: C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Compound: boldenone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O
Compound: Braxoron
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C
Compound: Bromobenzene-2,3-dihydrodiol
SMILES: OC1C=CC=C(Br)C1O
Compound: Bromobenzene-2,3-oxide
SMILES: BrC1=CC=CC2OC12
Compound: Bromobenzene-3,4-dihydrodiol
SMILES: OC1C=CC(Br)=CC1O
Compound: Bromobenzene-3,4-oxide
SMILES: BrC1=CC2OC2C=C1
Compound: bromobutide
SMILES: CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1
Compound: bromodichloromethane
SMILES: [H]C(Cl)(Cl)Br
Compound: Bufuralol
SMILES: CCc1cccc2cc(oc12)C(O)CNC(C)(C)C
Compound: Butylate
SMILES: CCSC(=O)N(CC(C)C)CC(C)C
Compound: Butylbenzyl phthalate
SMILES: CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
Compound: (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
SMILES: C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
Compound: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al
SMILES: C\C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: CBS 113A
SMILES: Cl.Cc1ccc(Nc2nccs2)c(O)c1
Compound: CGH 2466
SMILES: Nc1nc(c(s1)-c1ccncc1)-c1ccc(Cl)c(Cl)c1
Compound: Castelanone
SMILES: CC(C)CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O
Compound: CGP 28-392
SMILES: CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1OC(F)F)C(=O)OC2
Compound: CGS 7181
SMILES: CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c2cc(ccc12)C(F)(F)F
Compound: CP 339818
SMILES: CCCCC\N=c1\ccn(Cc2ccccc2)c2ccccc12
Compound: CPP
SMILES: CC(Oc1ccc(Cl)cc1)C(O)=O
Compound: CX-516
SMILES: O=C(N1CCCCC1)c1ccc2nccnc2c1
Compound: caldarchaeol
SMILES: C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1
Compound: bornane-2,3-dione
SMILES: CC1(C)C2CCC1(C)C(=O)C2=O
Compound: captan
SMILES: ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
Compound: carbenicillin disodium
SMILES: [Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O
Compound: Casuarictin
SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Compound: Carbestrol
SMILES: CCC1=C(CCC(C1C)C(O)=O)c1ccc(OC)cc1
Compound: carbofuran
SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12
Compound: carfecillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O
Compound: cefaloglycin
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O
Compound: cefamandole sodium
SMILES: [Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O
Compound: Cefazolin sodium hydrate
SMILES: [C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)[O-])C([C@H]2NC(=O)CN4C=NN=N4)=O)[H].[Na+].O.O.O.O.O
Compound: cefoselis sulfate
SMILES: S(=O)(=O)(O)O.[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]
Compound: cefotetan disodium
SMILES: [Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O
Compound: ceftibuten dihydrate
SMILES: O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O
Compound: Cetiedil
SMILES: O=C(OCCN1CCCCCC1)C(C1CCCCC1)c1ccsc1
Compound: Casuarinin
SMILES: O[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c(O)c(O)cc1C(=O)O[C@H]2[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc2C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: quinomethionate
SMILES: Cc1ccc2nc3sc(=O)sc3nc2c1
Compound: chlordane
SMILES: ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Compound: Chloroacetyl chloride
SMILES: ClCC(Cl)=O
Compound: Chlorobenside
SMILES: Clc1ccc(CSc2ccc(Cl)cc2)cc1
Compound: Chlorobenzilate
SMILES: CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: Chlorodibromomethane
SMILES: ClC(Br)Br
Compound: chlordimeform
SMILES: CN(C)\C=N\c1ccc(Cl)cc1C
Compound: chlorpropham
SMILES: CC(C)OC(=O)Nc1cccc(Cl)c1
Compound: chlorpyrifos
SMILES: CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
Compound: chlorpyrifos-methyl
SMILES: COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
Compound: cholesta-5,7-dien-3beta-ol benzoate
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C
Compound: cholinephosphorylmannosylneogalabiaosylceramide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: cholinephosphorylneogalatriaosylceramide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: Chromanol 293B
SMILES: CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N
Compound: chromomycin A3
SMILES: [H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O
Compound: Chrysoidine free base
SMILES: Nc1ccc(c(N)c1)\N=N\c1ccccc1
Compound: clavulone I
SMILES: CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O
Compound: clavulone II
SMILES: CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O
Compound: clavulone III
SMILES: CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O
Compound: clavulone IV
SMILES: CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O
Compound: Clindamycin palmitate hydrochloride
SMILES: [C@@]1([C@@H]([C@@H]([C@H]([C@H](O1)SC)OC(CCCCCCCCCCCCCCC)=O)O)O)([C@](NC([C@H]2N(C[C@@H](C2)CCC)C)=O)([C@@H](Cl)C)[H])[H].Cl
Compound: clofibric acid
SMILES: CC(C)(Oc1ccc(Cl)cc1)C(O)=O
Compound: Clofilium
SMILES: CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
Compound: Catalposide
SMILES: OC[C@H]1O[C@@H](OC2OC=C[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: compactin diol lactone
SMILES: C1CC=C2[C@]([C@H]1O)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]
Compound: Congo Red
SMILES: C1=CC(C2=CC=C(N=NC3=CC(=C4C(=C3N)C=CC=C4)S([O-])(=O)=O)C=C2)=CC=C1N=NC5=CC(=C6C(=C5N)C=CC=C6)S([O-])(=O)=O.[Na+].[Na+]
Compound: Correolide
SMILES: COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5(C(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C
Compound: cortancyl
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
Compound: Cunaniol
SMILES: CC#CC#CC#C\C=C\C1OCCCC1O
Compound: sodium cyanotriphenylborate
SMILES: [Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: DCEBIO
SMILES: CCn1c2cc(Cl)c(Cl)cc2[nH]c1=O
Compound: 4,4'-dinitrostilbene-2,2'-disulfonic acid
SMILES: [H]C(=C([H])c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O
Compound: Dacthal
SMILES: COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
Compound: debrisoquin
SMILES: NC(=N)N1CCc2ccccc2C1
Compound: decachlorobiphenyl
SMILES: Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Compound: Decahydro-2-naphthoic acid
SMILES: OC(=O)C1CCC2CCCCC2C1
Compound: Dehydrosoyasaponin I
SMILES: [C@@H]1([C@H](O[C@H]2[C@H](O[C@H]3[C@@H]([C@@H]([C@@H](O)[C@@H](O3)C)O)O)[C@H]([C@@H](O)[C@H](O2)CO)O)[C@H]([C@H](O)[C@H](O1)C(O)=O)O)O[C@@H]4[C@@]([C@]5([C@@]([C@@]6([C@]([C@]7(C([C@]8([C@@](C(CC(C8)(C)C)=O)(C)CC7)[H])=CC6)C)(CC5)C)[H])(CC4)C)[H])(CO)C
Compound: Demethyl-desacetyl-rifamycin S
SMILES: CC1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O
Compound: Demethyl-desacetyl-rifamycin SV
SMILES: C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O
Compound: Deoxycorticosterone acetate
SMILES: CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Descinolone acetonide
SMILES: CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C
Compound: devapamil
SMILES: COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1
Compound: bis(2-ethylhexyl) adipate
SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
Compound: Di-n-decyl phthalate
SMILES: CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
Compound: diheptyl phthalate
SMILES: CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
Compound: Di-n-hexyl phthalate
SMILES: CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
Compound: Di-n-octyl phthalate
SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
Compound: dipentyl phthalate
SMILES: CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
Compound: diazinon
SMILES: CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C
Compound: disodium hydrogenphosphate
SMILES: [Na+].[Na+].OP([O-])([O-])=O
Compound: Dibutyl adipate
SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
Compound: dibutyl phthalate
SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC
Compound: dichloroacetyl chloride
SMILES: ClC(Cl)C(Cl)=O
Compound: Dichlorophen
SMILES: Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
Compound: catharanthine
SMILES: C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CCN3C2)[H])CC)[H]
Compound: dichlorvos
SMILES: COP(=O)(OC)OC=C(Cl)Cl
Compound: dicloxacillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O
Compound: dicofol
SMILES: OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
Compound: Dicyclohexyl phthalate
SMILES: O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
Compound: Dicyclohexylamine
SMILES: C1CCC(CC1)NC1CCCCC1
Compound: Dicyclopentadiene
SMILES: C1C=CC2C3CC(C=C3)C12
Compound: octyltrimethylammonium bromide
SMILES: [Br-].CCCCCCCC[N+](C)(C)C
Compound: dieldrin
SMILES: [H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
Compound: Diethyl adipate
SMILES: CCOC(=O)CCCCC(=O)OCC
Compound: diethyl phthalate
SMILES: CCOC(=O)c1ccccc1C(=O)OCC
Compound: diethyl sulfate
SMILES: CCOS(=O)(=O)OCC
Compound: Catharine
SMILES: CC\C1=C\N(CCc2c([nH]c3ccccc23)[C@@](CC(=O)C1)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C=O
Compound: Diethylstilbestrol dimethyl ether
SMILES: CC\C(c1ccc(OC)cc1)=C(\CC)c1ccc(OC)cc1
Compound: Diethylstilbestrol monomethyl ether
SMILES: CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(OC)cc1
Compound: diflubenzuron
SMILES: Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1
Compound: dihydro-beta-ergocryptine mesylate
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
Compound: dihydro-beta-erythroidine
SMILES: CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
Compound: dihydrogenistein
SMILES: Oc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O
Compound: Diisobutyl adipate
SMILES: CC(C)COC(=O)CCCCC(=O)OCC(C)C
Compound: Diisodecyl phthalate
SMILES: CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
Compound: Catheduline E2
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(=O)c3cccnc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@H]3C[C@]12OC3(C)C
Compound: Diisooctyl phthalate
SMILES: CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
Compound: Diisopropyl adipate
SMILES: CC(C)OC(=O)CCCCC(=O)OC(C)C
Compound: Diisopropyl phthalate
SMILES: CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
Compound: dimepiperate
SMILES: CC(C)(SC(=O)N1CCCCC1)c1ccccc1
Compound: dimethoate
SMILES: CNC(=O)CSP(=S)(OC)OC
Compound: Dimethyl adipate
SMILES: COC(=O)CCCCC(=O)OC
Compound: Dimethylaminoethyl reserpilinate dihydrochloride
SMILES: C1(=C(C=C2C(=C1)C3=C(N2)[C@]4(C[C@@]5(C(=CO[C@H]([C@@]5(CN4CC3)[H])C)C(OCCN(C)C)=O)[H])[H])OC)OC.Cl.Cl
Compound: Dimethylstilbestrol
SMILES: C\C(c1ccc(O)cc1)=C(\C)c1ccc(O)cc1
Compound: 1-chloro-2,4-dinitrobenzene
SMILES: [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O
Compound: cathenamine
SMILES: [H][C@@]12C[C@@]3([H])C(=CN1CCC1=C2NC2=C1C=CC=C2)[C@H](C)OC=C3C(=O)OC
Compound: diphenhydramine salicylate
SMILES: Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1
Compound: Diphenolic acid
SMILES: CC(CCC(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1
Compound: diphenyl carbonate
SMILES: O=C(Oc1ccccc1)Oc1ccccc1
Compound: diphospho heptaacyl lipid A
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC
Compound: diphospho hexaacyl lipid A
SMILES: CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O
Compound: dizocilpine
SMILES: [H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1
Compound: dodecanamide
SMILES: CCCCCCCCCCCC(N)=O
Compound: domoic acid
SMILES: C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O
Compound: dopamine 4-O-sulfate
SMILES: C=1(C(=CC(=CC1)CCN)O)OS(O)(=O)=O
Compound: doxycycline hyclate
SMILES: O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O
Compound: Droloxifene
SMILES: CC\C(=C(\c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
Compound: E-4031
SMILES: Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Compound: EPN
SMILES: CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1
Compound: Eburicoic acid
SMILES: CC(C)C(=C)CCC([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(O)=O
Compound: edifenphos
SMILES: CCOP(=O)(Sc1ccccc1)Sc1ccccc1
Compound: Emopamil
SMILES: CC(C)C(CCCN(C)CCc1ccccc1)(C#N)c1ccccc1
Compound: Epimestrol
SMILES: COc1ccc2[C@H]3CC[C@]4(C)[C@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c1
Compound: equilenin
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12
Compound: Caulophylline
SMILES: CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
Compound: pentolinium ion
SMILES: C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
Compound: equol
SMILES: Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1
Compound: Erythromycin stearate
SMILES: [C@@H]1([C@@](C[C@H](C([C@@H]([C@H]([C@](C)(O)[C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]2C[C@]([C@@H](O)[C@@H](O2)C)(OC)C)C)=O)CC)O)C)=O)C)(O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O.C(CCCCCCCCCCCCCCCCC)(O)=O
Compound: Esprocarb
SMILES: CCN(C(C)C(C)C)C(=O)SCc1ccccc1
Compound: Estradiol 17beta-cyclopentylpropionate
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
Compound: Estradiol-17-phenylpropionate
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
Compound: Estrololactone
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC(=O)O2
Compound: Ethamoxytriphetol
SMILES: CCN(CC)CCOc1ccc(cc1)C(O)(Cc1ccc(OC)cc1)c1ccccc1
Compound: ethisterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C
Compound: Cavinine
SMILES: CO[C@@H]1C[C@H]2N3C[C@@H](O)[C@]2([C@H]2O[C@@H]12)c1cc2OCOc2c(OC)c1C3
Compound: Ethylenethiourea
SMILES: S=C1NCCN1
Compound: F4-Neuroprostane (4-series)
SMILES: CC\C=C/C\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)CCC(O)=O
Compound: F4-Neuroprostane (7-series)
SMILES: CC\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)C\C=C/CCC(O)=O
Compound: fenamic acid
SMILES: OC(=O)c1ccccc1Nc1ccccc1
Compound: fenitrothion
SMILES: COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O
Compound: Fenoprop
SMILES: CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O
Compound: fenpiclonil
SMILES: Clc1cccc(-c2c[nH]cc2C#N)c1Cl
Compound: Ceanothine B
SMILES: CC(C)[C@@H]1Oc2ccc(cc2)\C=C/NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)[C@@H]1CCCN1C
Compound: fensulfothion
SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O
Compound: fenthion
SMILES: COP(=S)(OC)Oc1ccc(SC)c(C)c1
Compound: Ferric gluconate
SMILES: OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)C([O-])=O)O.[Fe+3].OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)C([O-])=O)O.OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)C([O-])=O)O
Compound: flucythrinate
SMILES: CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
Compound: flumethasone
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
Compound: Furamizole
SMILES: [O-][N+](=O)c1ccc(\C=C(/c2ccco2)c2n[nH]c(=N)o2)o1
Compound: Furfural diethyl acetal
SMILES: CCOC(OCC)c1ccco1
Compound: Ceceline
SMILES: COc1ccc2[nH]c3c(Cc4ccc(O)cc4)nccc3c2c1
Compound: Gallopamil
SMILES: COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC
Compound: Gentiobiosyl-caldarchaeol
SMILES: C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1
Compound: Glutathione episulfonium ion
SMILES: N[C@@H](CCC(=O)N[C@@H](C[S+]1CC1)C(=O)NCC(O)=O)C(O)=O
Compound: glycitein
SMILES: COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O
Compound: glyoxal
SMILES: [H]C(=O)C([H])=O
Compound: cefaclor
SMILES: [H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O
Compound: H37
SMILES: CCOc1c2ccoc2c(OCC)c2oc(=O)ccc12
Compound: HMR1556
SMILES: CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2ccc(cc12)C#N
Compound: Hatomasterol
SMILES: CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@]45C[C@@]4(CC[C@H](O)C5)[C@H]3CC[C@]12C
Compound: hepoxilin B3
SMILES: C(\C([C@H]1[C@H](C/C=C\CCCCC)O1)O)=C\C/C=C\CCCC(=O)O
Compound: heptachlor
SMILES: ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Compound: Heptachlor epoxide
SMILES: ClC1C2OC2C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Compound: Heptyl p-hydroxybenzoate
SMILES: CCCCCCCOC(=O)c1ccc(O)cc1
Compound: hetacillin potassium
SMILES: [K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O
Compound: cefadroxil
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O
Compound: Hexylcaine
SMILES: CC(CNC1CCCCC1)OC(=O)c1ccccc1
Compound: histrionicotoxin
SMILES: O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)N2)[C@@H]1\C=C\C#C
Compound: IAA-94
SMILES: C[C@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C1CCCC1
Compound: 3-isobutyl-1-methyl-7H-xanthine
SMILES: CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Compound: Indanestrol
SMILES: CCC1C(C(C)c2cc(O)ccc12)c1ccc(O)cc1
Compound: Isoguvacine
SMILES: OC(=O)C1=CCNCC1
Compound: cefamandole
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O
Compound: isophorone
SMILES: CC1=CC(=O)CC(C)(C)C1
Compound: isoxathion
SMILES: CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1
Compound: JSTX-3
SMILES: NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
Compound: Krm 1657
SMILES: CCCN1CCN(CC1)c1cc(O)c2nc3c(oc2c1)c1NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)\C=C\O[C@@]2(C)Oc4c(C2=O)c3c(c(O)c4C)c1=O
Compound: L 735821
SMILES: CN1c2ccccc2C(=N[C@@H](NC(=O)\C=C\c2ccc(Cl)cc2Cl)C1=O)c1ccccc1
Compound: LY382884
SMILES: OC(=O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(cc3)C(O)=O)CC[C@H]2CN1
Compound: LY395153
SMILES: CC(C)S(=O)(=O)NCC(C)c1ccc(NC(=O)c2ccccc2)cc1
Compound: cefamandole nafate
SMILES: [Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1
Compound: Lactitol dihydrate
SMILES: [C@@H]1(O[C@H]([C@H](O)[C@H]([C@H]1O)O)O[C@@H]([C@@H]([C@H](CO)O)O)[C@@H](CO)O)CO.O.O
Compound: lactobacillic acid
SMILES: CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O
Compound: Leucomycin A1
SMILES: CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C
Compound: Leucomycin A13
SMILES: CCCCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C
Compound: Leucomycin A4
SMILES: CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C
Compound: Leucomycin A5
SMILES: CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C
Compound: Leucomycin A6
SMILES: CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C
Compound: Leucomycin A7
SMILES: CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C
Compound: Leucomycin A8
SMILES: CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O
Compound: Leucomycin A9
SMILES: CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C
Compound: levuglandin D2
SMILES: CCCCC[C@H](O)\C=C\[C@H]([C@@H](C\C=C/CCCC(O)=O)C=O)C(C)=O
Compound: levuglandin E2
SMILES: CCCCC[C@H](O)\C=C\[C@@H](C=O)[C@@H](C\C=C/CCCC(O)=O)C(C)=O
Compound: Linopirdine
SMILES: O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1
Compound: Lophotoxin
SMILES: CC(=O)O[C@H]1C[C@@H](Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@@]11O[C@H]21)C(C)=C
Compound: Luliconazole
SMILES: Clc1ccc([C@@H]2CS\C(S2)=C(\C#N)n2ccnc2)c(Cl)c1
Compound: M1
SMILES: CC(OC(=O)Nc1cc(Cl)cc(Cl)c1)(C=C)C(O)=O
Compound: M2
SMILES: CC(O)(C=C)C(=O)Nc1cc(Cl)cc(Cl)c1
Compound: ML-236C
SMILES: C1CC=C2[C@](C1)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]
Compound: Medrysone
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12
Compound: cefazolin sodium
SMILES: [Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O
Compound: mefenacet
SMILES: C=1C=CC2=C(C1)SC(=N2)OCC(=O)N(C)C3=CC=CC=C3
Compound: Melengestrol acetate
SMILES: CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1,3,5-trimethylbenzene
SMILES: Cc1cc(C)cc(C)c1
Compound: Methandriol
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Methandriol dipropionate
SMILES: CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(=O)CC)[C@@H]3CC=C2C1
Compound: methicillin sodium monohydrate
SMILES: [Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O
Compound: methidathion
SMILES: COc1nn(CSP(=S)(OC)OC)c(=O)s1
Compound: metholone
SMILES: C1[C@]2([C@]3([C@@]([C@@]4([C@](CC([C@@H](C4)C)=O)(CC3)[H])C)(CC[C@@]2([C@H](C1)O)C)[H])[H])[H]
Compound: methoprene
SMILES: COC(C)(C)CCCC(C)C\C=C\C(C)=C\C(=O)OC(C)C
Compound: cefclidin
SMILES: [C@]12(N(C(=C(CS1)C[N+]34CCC(CC3)(C(=O)N)CC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]
Compound: methyl methacrylate
SMILES: COC(C(C)=C)=O
Compound: Methyl methoxyacetate
SMILES: COCC(=O)OC
Compound: metipranolol hydrochloride
SMILES: [Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C
Compound: metribuzin
SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
Compound: metrizoic acid
SMILES: CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I
Compound: mevastatin
SMILES: CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Compound: mibolerone
SMILES: [H][C@]12CCC(=O)C=C1C[C@@H](C)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@]2(C)O
Compound: cefdinir
SMILES: Nc1nc(cs1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O
Compound: milrinone lactate
SMILES: [H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N
Compound: Miltirone
SMILES: CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O
Compound: mirex
SMILES: ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
Compound: Mitobronitol
SMILES: O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr
Compound: thiouracil
SMILES: O=c1cc[nH]c(=S)[nH]1
Compound: Moxestrol
SMILES: CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCc3cc(O)ccc3[C@@H]12
Compound: mupirocin calcium hydrate
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.[Ca+2].O.[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.O
Compound: mytatrienediol
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21
Compound: N,N'-diphenyl-1,4-phenylenediamine
SMILES: N(c1ccccc1)c1ccc(Nc2ccccc2)cc1
Compound: N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
Compound: N-tetradecanoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
Compound: N-(p-Nitrobenzyl)phthalimide
SMILES: [O-][N+](=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
Compound: N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid
SMILES: CCC(c1ccc2cc(O)ccc2c1)C(C)(C)C(O)=O
Compound: N-Benzylphthalimide
SMILES: O=C1N(Cc2ccccc2)C(=O)c2ccccc12
Compound: N-Butyl-beta-carboline-3-carboxylate
SMILES: CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Compound: n-cyclopropylammeline
SMILES: Nc1nc(O)nc(NC2CC2)n1
Compound: N-Ethylaniline
SMILES: CCNc1ccccc1
Compound: N-hydroxynaphthalen-1-amine
SMILES: ONc1cccc2ccccc12
Compound: N-nitrosodiethylamine
SMILES: CCN(CC)N=O
Compound: N-Nitrosodiphenylamine
SMILES: O=NN(c1ccccc1)c1ccccc1
Compound: N-Phenyl-1-naphthylamine
SMILES: N(c1ccccc1)c1cccc2ccccc12
Compound: N-Phenyl-2-naphthylamine
SMILES: N(c1ccccc1)c1ccc2ccccc2c1
Compound: NS 1608
SMILES: Oc1ccc(Cl)cc1NC(=O)Nc1cccc(c1)C(F)(F)F
Compound: NS 1619
SMILES: Oc1ccc(cc1-n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F
Compound: cefluprenam
SMILES: [C@]12(N(C(=C(CS1)/C=C/C[N+](CC(N)=O)(CC)C)C(=O)[O-])C([C@H]2NC(=O)/C(/C3=NSC(=N3)N)=N\OCF)=O)[H]
Compound: NS-102
SMILES: O\N=C1\C(=O)Nc2c1cc(c1CCCCc21)N(=O)=O
Compound: Nafoxidine
SMILES: COc1ccc2c(CCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1
Compound: Naphthyl-2-hydroxymethyl-succinyl CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccc2ccccc2c1
Compound: Naphthyl-2-methyl-succinic acid
SMILES: OC(=O)CC(Cc1ccc2ccccc2c1)C(O)=O
Compound: Naphthyl-2-methyl-succinyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccc2ccccc2c1
Compound: Naphthyl-2-methylene-succinyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\CC(O)=O)=C\c1ccc2ccccc2c1
Compound: Naphthyl-2-oxomethyl-succinyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(=O)c1ccc2ccccc2c1
Compound: nickel dichloride
SMILES: Cl[Ni]Cl
Compound: Niflumic acid
SMILES: OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Compound: cefmetazole
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O
Compound: 2-nitrofuran
SMILES: [O-][N+](=O)c1ccco1
Compound: 3-(5-nitro-2-furyl)acrylamide
SMILES: NC(=O)\C=C\c1ccc(o1)[N+]([O-])=O
Compound: nocodazole
SMILES: COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1
Compound: Norcholestenol iodomethyl (131 I)
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C
Compound: Norethindrone enanthate
SMILES: CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C
Compound: Norethynodrel
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C
Compound: Normethandrolone
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
Compound: adenosine 5'-(hexanoyl phosphate)
SMILES: CCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: OM-174
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP(O)(O)=O
Compound: ORG 20599
SMILES: C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N3CCOCC3)C1CCC2C(=O)CCl
Compound: cefmetazole sodium
SMILES: [Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O
Compound: octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(N)=O
Compound: Olprinone hydrochloride
SMILES: Cl.Cc1[nH]c(=O)c(cc1-c1ccc2nccn2c1)C#N
Compound: Oranabol
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Orthoform
SMILES: COC(=O)c1ccc(O)c(N)c1
Compound: paraquat
SMILES: C[n+]1ccc(cc1)-c1cc[n+](C)cc1
Compound: Patent blue
SMILES: [Na+].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S([O-])(=O)=O
Compound: paxilline
SMILES: [H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@H](C(=O)C=C3[C@]1(O)CC2)C(C)(C)O
Compound: pentachloronitrobenzene
SMILES: [O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Compound: cefonicid
SMILES: [H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O
Compound: pentetrazol
SMILES: C1CCc2nnnn2CC1
Compound: permethrin
SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
Compound: perphenazine maleate
SMILES: [H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: Phenbenzamine hydrochloride
SMILES: Cl.CN(C)CCN(Cc1ccccc1)c1ccccc1
Compound: phenolphthalein
SMILES: Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1
Compound: Phenolphthalin
SMILES: OC(=O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1
Compound: phenothrin
SMILES: CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
Compound: phenthoate
SMILES: CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
Compound: phenyl salicylate
SMILES: Oc1ccccc1C(=O)Oc1ccccc1
Compound: Phenylamil
SMILES: Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc1ccccc1
Compound: cefonicid sodium
SMILES: [Na+].[Na+].[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O
Compound: Philanthotoxin 343
SMILES: CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
Compound: phthalocyanine
SMILES: c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1
Compound: picloram
SMILES: C1(=C(C(C(=O)O)=NC(=C1Cl)Cl)Cl)N
Compound: Pinacidil
SMILES: O.CC(N\C(NC#N)=N\c1ccncc1)C(C)(C)C
Compound: Piperocaine
SMILES: CC1CCCCN1CCCOC(=O)c1ccccc1
Compound: Pitrazepin
SMILES: C1CN(CCN1)c1nnc2-c3ccccc3Cc3ccccc3-n12
Compound: Pregna-4,11-diene-3,20-dione
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C
Compound: cefoperazone
SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O
Compound: Pregnenolone acetate
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CC=C2C1
Compound: Pretilachlor
SMILES: CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
Compound: prochlorperazine methanesulfonate
SMILES: [H+].[H+].CS([O-])(=O)=O.CS([O-])(=O)=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: prometon
SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1
Compound: propyzamide
SMILES: C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C
Compound: propanil
SMILES: C1=C(C(=CC=C1NC(CC)=O)Cl)Cl
Compound: propoxur
SMILES: CNC(=O)Oc1ccccc1OC(C)C
Compound: prostaglandin D3
SMILES: CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
Compound: Cefoperazone sodium
SMILES: [Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O
Compound: 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid
SMILES: C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C)O)C(=O)[H])COP(O)(=O)O
Compound: R-L3
SMILES: CN1c2ccccc2C(=N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F
Compound: RU 5135
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(N)=N2
Compound: RU-0211
SMILES: CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@H]2CCCCCCC(O)=O)O1
Compound: Reactive blue 2
SMILES: Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c(c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O
Compound: Rifamycin S
SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C
Compound: Rifamycin W-hemiacetal
SMILES: C=12C=3C(=O)C(C)=C[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(C(C1C(=C(C3O)C)O)=O)=CC2=O)=O)C)C)O)C)O)C)OC4O)C)O
Compound: ceforanide
SMILES: [H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O
Compound: Rifamycin Z
SMILES: C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c(O)c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O)=CC(=O)c34
Compound: Ritipenem acoxil hydrate
SMILES: O.C[C@@H](O)[C@H]1[C@H]2SC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(C)=O
Compound: Ro 19-4603
SMILES: CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C
Compound: Ro 61-8048
SMILES: COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Compound: (S)-ropivacaine hydrochloride hydrate
SMILES: O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
Compound: Rubrophen
SMILES: COC1=CC(C=CC1=O)=C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1
Compound: ruthenium red
SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]
Compound: S-(1,2-Dichlorovinyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CS\C(Cl)=C/Cl)C(=O)NCC(O)=O)C(O)=O
Compound: S-(2,2-Dichloro-1-hydroxy)ethyl glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(O)C(Cl)Cl)C(=O)NCC(O)=O)C(O)=O
Compound: S-(2-Chloroacetyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(O)=O)C(O)=O
Compound: cefoselis
SMILES: [C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]
Compound: S-(2-Hydroxyethyl)-N-acetyl-L-cysteine
SMILES: CC(=O)N[C@@H](CSCCO)C(O)=O
Compound: S-(Formylmethyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC=O)C(=O)NCC(O)=O)C(O)=O
Compound: S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine
SMILES: CC(=O)N[C@@H](CSCCn1cnc2nc(N)[nH]c(=O)c12)C(O)=O
Compound: S9947
SMILES: O=C(NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1
Compound: rimonabant
SMILES: CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1
Compound: SR95531
SMILES: COc1ccc(cc1)-c1ccc(=N)n(CCCC(O)=O)n1
Compound: SSR 125543
SMILES: COc1cc(Cl)c(cc1C)-c1nc(sc1C)N(CC#C)[C@@H](CC1CC1)c1ccc(C)c(F)c1
Compound: saxitoxin
SMILES: NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12
Compound: Sch 59884
SMILES: CC[C@@H]([C@H](C)OC(=O)CCCOP(O)(O)=O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
Compound: Selfotel
SMILES: OC(=O)[C@@H]1C[C@H](CP(O)(O)=O)CCN1
Compound: sennoside
SMILES: OC[C@H]1O[C@@H](Oc2cccc3C(C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: sennoside B
SMILES: OC[C@H]1O[C@@H](Oc2cccc3[C@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: simetryn
SMILES: CCNc1nc(NCC)nc(SC)n1
Compound: Sipatrigine
SMILES: CN1CCN(CC1)c1ncc(c(N)n1)-c1cc(Cl)cc(Cl)c1Cl
Compound: cloxacillin sodium monohydrate
SMILES: [Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O
Compound: Stanolone benzoate
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
Compound: cefotaxime sodium
SMILES: [Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: Stenbolone
SMILES: CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O
Compound: Stovaine
SMILES: CCC(C)(CN(C)C)OC(=O)c1ccccc1
Compound: Stylisterol A
SMILES: CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O
Compound: Stylisterol B
SMILES: CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@H](O)[C@@]21O
Compound: Stylisterol C
SMILES: CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: sulmazole
SMILES: COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O
Compound: TRAM-3
SMILES: OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
Compound: cefotetan
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O
Compound: TRAM-34
SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1
Compound: 5,11,17,23-tetrasulfo-25,26,27,28-tetramethoxycalix[4]arene
SMILES: COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S(O)(=O)=O)c5OC)S(O)(=O)=O)c4OC)S(O)(=O)=O)c3OC)S(O)(=O)=O
Compound: Talampanel
SMILES: C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(C)=O)c1ccc(N)cc1
Compound: talampicillin hydrochloride
SMILES: [H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12
Compound: teicoplanin A2-1
SMILES: CCCCC\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl
Compound: teicoplanin A2-3
SMILES: CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl
Compound: teicoplanin A2-4
SMILES: CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl
Compound: teicoplanin A2-5
SMILES: CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl
Compound: teicoplanin A3-1
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O
Compound: Testosterone decanoate
SMILES: CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Testosterone isocaproate
SMILES: CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Testosterone phenylpropionate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
Compound: Tet-glycine
SMILES: NC(C(O)=O)c1nnn[nH]1
Compound: Tetrachlorobisphenol A
SMILES: CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
Compound: tetrachlorvinphos
SMILES: COP(=O)(OC)O\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl
Compound: tetralin
SMILES: C1CCc2ccccc2C1
Compound: tetrapentylammonium
SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC
Compound: Cefoxitin sodium
SMILES: [Na+].CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C([O-])=O
Compound: Thio-THIP
SMILES: Oc1nsc2CNCCc12
Compound: Thiobencarb
SMILES: CCN(CC)C(=O)SCc1ccc(Cl)cc1
Compound: thiodiacetic acid
SMILES: OC(=O)CSCC(O)=O
Compound: thiodiacetic acid sulfoxide
SMILES: OC(=O)CS(=O)CC(O)=O
Compound: thiophanate-methyl
SMILES: COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
Compound: Tiapamil
SMILES: COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC
Compound: ticarcillin disodium
SMILES: [Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O
Compound: trenbolone
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]
Compound: tributyl phosphate
SMILES: CCCCOP(=O)(OCCCC)OCCCC
Compound: cefozopran
SMILES: [C@]12(N(C(=C(CS1)C[N+]3=C4N(C=C3)N=CC=C4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]
Compound: tributyrin
SMILES: CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Compound: Trichloroethanol glucuronide
SMILES: O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O
Compound: Trichomycin A
SMILES: CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)=O
Compound: Trichomycin B
SMILES: CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)=O
Compound: trifluralin
SMILES: CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Compound: Trimethylolpropane triacrylate
SMILES: CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
Compound: Trimethylolpropane trimethacrylate
SMILES: CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C
Compound: cefpirome
SMILES: [C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]
Compound: trimipramine maleate
SMILES: [O-]C(=O)\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12
Compound: trioxilin B3
SMILES: CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC(O)=O
Compound: triphenyl phosphate
SMILES: O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
Compound: Triphenylethylene
SMILES: C(=C(c1ccccc1)c1ccccc1)c1ccccc1
Compound: triphenylsilanol
SMILES: O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: fentin chloride
SMILES: Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: tris(2-chloroethyl) phosphate
SMILES: ClCCOP(=O)(OCCCl)OCCCl
Compound: tris(2-butoxyethyl) phosphate
SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
Compound: UCL 1608
SMILES: C=12C(C=3C=CC=CC3C1C=CC=C2)(CC=4C=CC=CC4)CC#CCN5CCCCCC5
Compound: cefpodoxime
SMILES: [H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: UCL 1684
SMILES: C1NC2=CC=[N+](CC3=CC(C[N+]4=CC=C(NCC5=CC=C1C=C5)C1=C4C=CC=C1)=CC=C3)C1=C2C=CC=C1
Compound: UDP-N-acetyl-D-galactosaminuronic acid
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Compound: UK 78282
SMILES: COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
Compound: UR-12947
SMILES: CC(C)c1nc(sc1C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O)N1CCC(CC1)C1CCNCC1
Compound: Ulifloxacin
SMILES: CC1Sc2c(C(O)=O)c(=O)c3cc(F)c(cc3n12)N1CCNCC1
Compound: 10-undecenoic acid
SMILES: OC(=O)CCCCCCCCC=C
Compound: XE991
SMILES: O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12
Compound: xanthomicrol
SMILES: COc1c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c(OC)c1OC
Compound: xylylcarb
SMILES: CNC(=O)Oc1ccc(C)c(C)c1
Compound: YC 170
SMILES: CC1=C(C(c2ccccc2Cl)C(C(=O)OCCc2ccccn2)=C(C)N1)C(=O)Nc1ccccc1
Compound: cefpodoxime proxetil
SMILES: [H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C
Compound: ZAPA
SMILES: NC(=N)S\C=C/C(O)=O
Compound: Zearalanone
SMILES: C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Compound: Zindoxifene
SMILES: CCn1c(c(C)c2cc(OC(C)=O)ccc12)-c1ccc(OC(C)=O)cc1
Compound: Zoxazolamine
SMILES: Nc1nc2cc(Cl)ccc2o1
Compound: serotonin(1+)
SMILES: [NH3+]CCc1c[nH]c2ccc(O)cc12
Compound: alpha,alpha'-Diethyl-3,4,4'-stilbenetriol
SMILES: C(=C(/C1=CC=C(C=C1)O)\CC)(\C2=CC(=C(C=C2)O)O)/CC
Compound: adenosine 5'-[alpha,beta-methylene]triphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: alpha-EMGBL
SMILES: CCC1(C)CCOC1=O
Compound: alpha-EMTBL
SMILES: CCC1(C)CCSC1=O
Compound: alpha-Eucaine
SMILES: COC(=O)C1(CC(C)(C)N(C)C(C)(C)C1)OC(=O)c1ccccc1
Compound: cefprozil
SMILES: [H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O
Compound: alpha-Methylstyrene
SMILES: CC(=C)c1ccccc1
Compound: alpha-Semegma mycolic acid
SMILES: CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(C(C(=O)O)CCCCCCCCCCCCCCCCCCCCCC)O
Compound: alpha-zeacarotene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C
Compound: alpha-Zearalanol
SMILES: C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Compound: alpha-Zearalenol
SMILES: C[C@H]1CCC[C@H](O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
Compound: beta-EMGBL
SMILES: CCC1(C)COC(=O)C1
Compound: beta-Eucaine
SMILES: CC1CC(CC(C)(C)N1)OC(=O)c1ccccc1
Compound: cefsulodin
SMILES: [H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O
Compound: beta-Zearalanol
SMILES: C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Compound: beta-Zearalenol
SMILES: C[C@H]1CCC[C@@H](O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
Compound: cis-1,2-diphenylcyclobutane
SMILES: [H][C@]1(CC[C@]1([H])C1=CC=CC=C1)C1=CC=CC=C1
Compound: cis-2-Carboxycyclohexyl-acetic acid
SMILES: OC(=O)C[C@@H]1CCCC[C@@H]1C(O)=O
Compound: delta-Guanidinovaleric acid
SMILES: NC(=N)NCCCCC(O)=O
Compound: ceftazidime
SMILES: [H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O
Compound: benzene-1-3-disulfonamide
SMILES: NS(=O)(=O)c1cccc(c1)S(N)(=O)=O
Compound: m-Benzenesulfonium diazonium chloride
SMILES: [Cl-].OS(=O)(=O)c1ccccc1[N+]#N
Compound: o-Chloroacetanilide
SMILES: CC(=O)Nc1ccccc1Cl
Compound: p,p'-Methoxychlor olefin
SMILES: COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(OC)cc1