Drug_ID string | Drug string | Y int64 |
|---|---|---|
Terbutylchlorambucil | CC(C)(C)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1 | 1 |
40730 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | 1 |
cloxacillin | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 | 1 |
cefoperazone | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O | 1 |
rolitetracycline | CN(C)[C@@H]1C(=O)/C(=C(/O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 | 1 |
ondansetron | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | 1 |
Amiloride | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N | 1 |
M2L-663581 | CN1Cc2c(-c3noc(C(C)(O)CO)n3)ncn2-c2cccc(Cl)c2C1=O | 0 |
alovudine | Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O | 1 |
18 | ClCCl | 1 |
24959 | CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1 |
methadone | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 1 |
alfentanil | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | 1 |
BRL53080 | CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | 1 |
hyoscyamine | CN1C2CCC1CC(OC(=O)[C@H](CO)c1ccccc1)C2 | 1 |
glyburide | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 1 |
lamotrigine | Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | 1 |
2-Methylpentane | CCCC(C)C | 1 |
Dexamfetamine | C[C@H](N)Cc1ccccc1 | 1 |
SKF-93619 | CN(C)Cc1ccc(CSCCNc2nc(=O)c(Cc3ccc4ccccc4c3)c[nH]2)o1 | 0 |
sufentanil | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 | 1 |
12 | CCNC(=NC#N)NCCSCc1ncccc1Br | 0 |
zolpidem | Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | 1 |
clozapine | CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | 1 |
Org12692 | FC(F)(F)c1ccc(N2CCNCC2)nc1Cl | 1 |
Levofloxacin | C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | 1 |
RO19-4603 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O | 1 |
etomidate | CCOC(=O)c1cncn1C(C)c1ccccc1 | 1 |
11a | CN(C)c1cc(-c2nc(N)n[nH]2)ccn1 | 0 |
prochlorperazine | CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 1 |
2-(3'-Iodo-4'-aminophenyl)-6-hydroxybenzothiazole | Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I | 1 |
granisetron | CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 | 1 |
thiamphenicol | CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1 | 1 |
mexiletine | Cc1cccc(C)c1OCC(C)N | 1 |
compound 37 | CN(C)Cc1ccc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)o1 | 1 |
cefamandole | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1 | 1 |
Y-G 15 | CN(C)CCc1ccccn1 | 1 |
Quinidine | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | 1 |
38480 | CCc1ccccc1 | 1 |
17 | NC(N)=Nc1nc(-c2cccc(N)c2)cs1 | 1 |
vinblastine | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 1 |
Bacitracin | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | 1 |
Nor-2-chlorpromazine | NCCCN1c2ccccc2Sc2ccc(Cl)cc21 | 1 |
Y-G 14 | CNCCc1ccccn1 | 1 |
vincristine | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 1 |
SB-222200 | CCC(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 1 |
SB-656104-A | O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1 | 1 |
MIL-663581 | CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O | 0 |
carbamazepine-10 | NC(=O)N1c2ccccc2C2OC2c2ccccc21 | 1 |
SKF89124 | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 | 1 |
Org5222 | CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 | 1 |
cefuroxime | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 | 1 |
compound 45 | c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3o2)c1 | 1 |
Y-G 20 | NCCc1cn2ccccc2n1 | 0 |
ornidazole | Cc1ncc([N+](=O)[O-])n1CC(O)CCl | 1 |
SKF101468 | CCCN(CCC)CCc1cccc2c1CC(=O)N2 | 1 |
Org30526 | Clc1ccc2c(c1)C1CNCC1c1ccccc1O2 | 1 |
ceftriaxone | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1 | 1 |
compound 42 | c1ccc(NCCCOc2cccc(CN3CCCCC3)c2)nc1 | 1 |
Org32104 | Cc1cccc2c1Oc1ccccc1C1(O)CCNCC21 | 1 |
compound 31 | O=[N+]([O-])C1=CC=NC1NCCSCc1ncccc1Br | 1 |
SB204457 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 1 |
compound 41 | OCCCOc1cccc(CN2CCCCC2)c1 | 1 |
clomethiazole | Cc1ncsc1CCCl | 1 |
celiprolol | CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 | 1 |
\1,1,1-Trifluro-2-chloroethane\\\"" | FC(F)(F)CCl | 1 |
cefoxitin | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 | 1 |
Org34167 | C=CCC(N)c1ccccc1-c1noc2ccccc12 | 1 |
9-OH Risperidone | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O | 1 |
acetaminophen | CC(=O)Nc1ccc(O)cc1 | 1 |
aminophylline | Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN | 0 |
Amiodarone | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | 0 |
amoxicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O.O.O | 0 |
ampicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 0 |
androsan | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 0 |
oxaflumazine | FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2.O=C(O)CCC(=O)O | 1 |
oxazepam | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | 1 |
oxiperomide | O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1 | 1 |
oxymorphone | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | 1 |
pemoline | NC1=NC(=O)C(c2ccccc2)O1 | 1 |
Ethionamide | CCc1cc(C(N)=S)ccn1 | 1 |
Famotidine | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | 1 |
Fluconazole | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 1 |
Foscarnetsodium | O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] | 1 |
Gabapentin | NCC1(CC(=O)O)CCCCC1 | 1 |
Nalidixicacid | CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | 0 |
Nelfinavir | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0 |
Auxeomycin | CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.[Cl-].[H+] | 0 |
Betamethasone | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 0 |
Cefazolin | Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+] | 0 |
cephapirin | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 | 0 |
chlorambucil | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | 0 |
pergolide | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | 1 |
phencyclidine | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | 1 |
phenelzine sulfate | NNCCc1ccccc1.O=S(=O)(O)O | 1 |
phenprobamate | NC(=O)OCCCc1ccccc1 | 1 |
physostigmine | CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | 1 |
Norepinephrine | NCC(O)c1ccc(O)c(O)c1 | 0 |
Oxacillin | Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 | 0 |
Pentostatin | OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O | 1 |
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