Drug_ID float64 247 54.7M | Drug stringlengths 11 168 | Y float64 0 1 |
|---|---|---|
4,201 | N=c1nc(N2CCCCC2)cc(N)n1O | 0 |
4,211 | Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | 0 |
4,212 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 | 1 |
4,260 | CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C | 1 |
4,421 | CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | 1 |
4,463 | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | 1 |
4,472 | O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 | 1 |
4,485 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | 1 |
4,601 | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | 0 |
4,614 | O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | 1 |
4,622 | CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1 | 1 |
4,634 | CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | 0 |
4,674 | NCCC(O)(P(=O)(O)O)P(=O)(O)O | 0 |
4,678 | CC(C)(CO)C(O)C(=O)NCCCO | 0 |
4,688 | C#CCN(C)Cc1ccccc1 | 0 |
4,723 | NC1=NC(=O)C(c2ccccc2)O1 | 1 |
4,746 | C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | 1 |
4,754 | CCOc1ccc(NC(C)=O)cc1 | 1 |
4,768 | CC(COc1ccccc1)N(CCCl)Cc1ccccc1 | 0 |
4,771 | CC(C)(N)Cc1ccccc1 | 0 |
4,812 | CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C | 0 |
4,826 | CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C | 0 |
4,828 | CC(C)NCC(O)COc1cccc2[nH]ccc12 | 0 |
4,912 | CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
4,917 | CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 1 |
4,919 | OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 | 0 |
4,932 | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | 0 |
4,943 | CC(C)c1cccc(C(C)C)c1O | 0 |
4,946 | CC(C)NCC(O)COc1cccc2ccccc12 | 0 |
4,976 | CNCCCC1c2ccccc2C=Cc2ccccc21 | 0 |
4,991 | CN(C)C(=O)Oc1ccc[n+](C)c1 | 0 |
4,992 | COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | 0 |
4,993 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 1 |
5,070 | Nc1nc2ccc(OC(F)(F)F)cc2s1 | 1 |
5,073 | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | 1 |
5,147 | NC(=O)c1ccccc1O | 0 |
5,184 | CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | 0 |
5,234 | [Cl-].[Na+] | 0 |
5,291 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 1 |
5,314 | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 0 |
5,328 | Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | 1 |
5,329 | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | 1 |
5,333 | Nc1ccc(S(N)(=O)=O)cc1 | 1 |
5,342 | O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 | 0 |
5,354 | CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 | 1 |
5,394 | Cn1nnc2c(C(N)=O)ncn2c1=O | 0 |
5,402 | CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12 | 1 |
5,405 | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 0 |
5,411 | CCCCNc1ccc(C(=O)OCCN(C)C)cc1 | 0 |
5,472 | Clc1ccccc1CN1CCc2sccc2C1 | 1 |
5,503 | Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 | 1 |
5,509 | Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 | 1 |
5,533 | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 | 1 |
5,572 | OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 | 0 |
5,578 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 1 |
5,717 | COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 | 1 |
5,734 | NS(=O)(=O)Cc1noc2ccccc12 | 1 |
5,743 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | 0 |
5,749 | CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | 0 |
5,754 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | 0 |
5,775 | Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 | 0 |
5,790 | O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F | 1 |
5,816 | CNCC(O)c1ccc(O)c(O)c1 | 0 |
5,826 | CC(N)Cc1ccccc1 | 0 |
5,891 | COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 | 1 |
5,897 | CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 | 1 |
5,904 | CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O | 0 |
5,905 | O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I | 1 |
5,910 | CCC1C(=O)OCC1Cc1cncn1C | 0 |
5,920 | NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | 0 |
5,983 | CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C | 0 |
6,024 | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1 | 1 |
6,047 | NC(Cc1ccc(O)c(O)c1)C(=O)O | 0 |
6,082 | COc1ccc(OC)c(C(O)C(C)N)c1 | 0 |
6,098 | Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | 1 |
6,134 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | 0 |
6,137 | CSCCC(N)C(=O)O | 0 |
6,167 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
6,322 | NC(N)=NCCCC(N)C(=O)O | 0 |
6,726 | CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 0 |
6,832 | CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 | 0 |
7,108 | c1ccc2c(c1)Nc1ccccc1S2 | 1 |
7,699 | CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | 0 |
8,226 | CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 | 0 |
8,593 | O=C(O)c1cc(-c2ccccc2)nc2ccccc12 | 1 |
8,944 | CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 | 0 |
9,052 | CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O | 1 |
9,294 | CNC(C)C(O)c1ccccc1 | 0 |
9,346 | COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C | 1 |
9,681 | CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1 | 0 |
9,902 | CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O | 1 |
9,904 | CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O | 1 |
10,836 | CNC(C)Cc1ccccc1 | 0 |
10,917 | C[N+](C)(C)CC(O)CC(=O)[O-] | 0 |
11,033 | NC(=O)NS(=O)(=O)c1ccc(N)cc1 | 1 |
11,080 | S=C=Nc1cccc2ccccc12 | 1 |
11,333 | OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O | 0 |
11,806 | CC(C)(N)CO.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O | 0 |
12,124 | CC(=O)Nc1cccc(O)c1 | 0 |
13,342 | CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1 | 0 |
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