name stringlengths 1 69 | smiles stringlengths 3 199 | p_np int64 0 1 |
|---|---|---|
hydroxypethidine | C2=C(C1(C(OCC)=O)CCN(C)CC1)C=CC=C2O | 1 |
oxycodone | COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O | 1 |
oxymorphone | CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35 | 1 |
hydrocodone | COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C | 1 |
naloxone | Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C | 1 |
metopon | [C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5 | 1 |
nalmexone | [C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CC=C(C)C)CC5 | 1 |
semorphone | [C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5 | 1 |
hydromorphone | [C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@H]2OC3=C(C=C4)O)=O)N(C)CC5 | 1 |
flupimazine | C1=CC=CC3=C1N(CCCN2CCC(OCCO)CC2)C4=C(S3)C=CC(=C4)C(F)(F)F | 1 |
metopimazine | C1=C([S](C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(C(N)=O)CC4 | 1 |
piperacetazine | C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4 | 1 |
pipotiazine-palmitate | C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCOC(CCCCCCCCCCCCCCC)=O)CC4 | 1 |
periciazine | C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N | 1 |
perimetazine | C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN4CCC(O)CC4)C | 1 |
pipotiazine | C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4 | 1 |
codeine | COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C | 1 |
Nalorphine | O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45 | 1 |
heroin | CN1CC[C@]23[C@H]4Oc5c(OC(C)=O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)c35 | 1 |
morphine | CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4O)c35 | 1 |
normorphine | C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)O | 1 |
diacetylnalorphine | C1=CC(=C3C2=C1CC5C4C2(C(O3)C(C=C4)OC(C)=O)CCN5CC=C)OC(C)=O | 1 |
norcodeine | C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)OC | 1 |
Levallorphan | Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1 | 1 |
levorphanol | CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34 | 1 |
Dextromethorphan | COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 | 1 |
drotebanol | [C@@]123C4=C(C[C@H]([C@@]1(CC[C@H](C2)O)O)N(CC3)C)C=CC(=C4OC)OC | 1 |
norlevorphanol | C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4 | 1 |
dextrorphan | [C@]134[C@@H]([C@H](CC2=C1C=C(O)C=C2)N(C)CC3)CCCC4 | 1 |
dimemorfan | [C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4 | 1 |
Ketoprofen | CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 | 1 |
tolcapone | Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O | 0 |
alozafone | C1=C(C(=CC=C1Cl)N(C(CN(C(CC#N)C)C)=O)C)C(C2=C(C=CC=C2)F)=O | 1 |
avizafone | [C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N | 1 |
lorzafone | C1=CC(=CC(=C1N(C(=O)CNC(=O)CN)C)C(=O)C2=CC=CC=C2Cl)Cl.O | 1 |
dinazafone | C1=C(C(=CC=C1Cl)N(C(CNCC(C)=C)=O)C)C(C2=CC=CC=C2)=O | 1 |
dulozafone | C1=C(C(=CC=C1Cl)N(C(CN(CCO)CCO)=O)C)C(C2=C(C=CC=C2)Cl)=O | 1 |
ganciclovir | NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 | 0 |
Aciclovir | NC1=NC(=O)c2ncn(COCCO)c2N1 | 1 |
acyclovir/aciclovir | C1=NC2=C([N]1COCCO)NC(=NC2=O)N | 1 |
buciclovir | [C@@H](CC[N]2C1=C(C(N=C(N1)N)=O)N=C2)(CO)O | 1 |
valaciclovir | [C@@H](N)(C(OCCOC[N]1C2=C(N=C1)C(=O)N=C(N2)N)=O)C(C)C | 1 |
valganciclovir(RS790702) | [C@@H](N)(C(OCC(OC[N]1C2=C(N=C1)C(=O)N=C(N2)N)CO)=O)C(C)C | 1 |
penciclovir | C1=NC2=C([N]1CCC(CO)CO)NC(=NC2=O)N | 1 |
Org4428 | OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3 | 1 |
Org32104 | OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3 | 1 |
Org32104 | c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O | 1 |
Org4428 | c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O | 1 |
7-K06 | c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C | 1 |
7-K10 | c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3 | 1 |
beloxepin | [C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O | 1 |
cefotaxime | [Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3 | 1 |
cefdaloxime | COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N\O)/c3csc(N)n3)C2=O)C(O)=O | 0 |
cefdinir | Nc1scc(n1)\C(=N\O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C | 0 |
cefetamet | CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C)/c3csc(N)n3 | 0 |
cefixime | Nc1scc(n1)\C(=N\OCC(O)=O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C | 0 |
cefpodoxime | [Na+].COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\c3csc(N)n3)C2=O)C([O-])=O | 0 |
ceftizoxime | CO/N=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O)/c3csc(N)n3 | 0 |
M2L-663581 | OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 | 0 |
MIL-663581 | OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 | 0 |
33 | CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C | 1 |
35 | c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O | 0 |
L-663581 | CC(C)c1onc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34 | 1 |
Bis-hydroxylated-L-663581 | c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl | 0 |
Mono-hydroxylated-L-663581 | c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl | 0 |
Midazolam | Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12 | 1 |
1-hydroxymidazolam | OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12 | 1 |
4-hydroxymidazolam | Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12 | 1 |
midazolam maleate | Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O | 1 |
climazolam | C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4Cl)Cl | 1 |
midazolam(midazolammaleate) | C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4F)Cl | 1 |
Pindolol | CC(C)NCC(O)COc1cccc2[nH]ccc12 | 1 |
bufotenine | CN(C)CCc1c[nH]c2ccc(O)cc12 | 1 |
oxitriptan | C1=C(O)C=CC2=C1C(=C[NH]2)CC(C(O)=O)N | 1 |
psilocybine | C1=CC=C(C2=C1[NH]C=C2CCN(C)C)O[P](O)(O)=O | 1 |
tryptophan(l-tryptophan) | N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | 1 |
etryptamine | C1=CC=CC2=C1C(=C[NH]2)CC(CC)N | 1 |
pergolide | CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 | 1 |
cabergoline | [C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@@H](C4)C(N(C(NCC)=O)CCCN(C)C)=O)CC=C | 1 |
etisulergine | [C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)N[S](N(CC)CC)(=O)=O)C | 1 |
mesulergine | [C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C | 1 |
terguride | [C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)NC(N(CC)CC)=O)C | 1 |
delergotrile | [C@@H]34CC1=C[NH]C2=CC=CC(=C12)C3C[C@@H](CN4C)CC#N | 1 |
2 | Cc1csc(n1)N=C(N)N | 1 |
clomethiazole | Cc1ncsc1CCCl | 1 |
Famotidine | NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1 | 1 |
Tiotidine | CN=C(NCCSCc1csc(N=C(N)N)n1)NC#N | 1 |
Y-G16 | n1c(scc1)CCN | 1 |
5-68 | s1c(ncc1)CCN | 1 |
SB-222200 | CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1 | 1 |
SB-222200 | c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2 | 1 |
skb_a | c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1 | 1 |
skb_c | c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C | 1 |
skb-d | c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O | 0 |
skb-e | c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O | 0 |
flutazolam | C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2CCO)CCO3)C4=CC=CC=C4F | 1 |
haloxazolam | C1=C(Br)C=CC3=C1C2(N(CCO2)CC(=O)N3)C4=C(C=CC=C4)F | 1 |
mexazolam | C1=C(Cl)C=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl | 1 |
cloxazolam | C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4 | 1 |
oxazolam | [C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4 | 1 |
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