Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 605
|
C/C=C/C(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C21CO1
| 0
|
Drug 606
|
CC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1
| 1
|
Drug 607
|
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1
| 0
|
Drug 608
|
COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
| 1
|
Drug 609
|
CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1
| 0
|
Drug 610
|
NC(=O)/C=C/c1ccc([N+](=O)[O-])o1
| 1
|
Drug 612
|
CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C=C(/C)CC/C=C(/C)CCC=C(C)C
| 0
|
Drug 613
|
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
| 1
|
Drug 615
|
Nc1nc2ccccc2s1
| 0
|
Drug 616
|
CCCCOO
| 1
|
Drug 617
|
COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1O
| 1
|
Drug 618
|
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
| 0
|
Drug 619
|
c1ccc2c(c1)-c1ccccc1C1OC21
| 1
|
Drug 621
|
O=C(OCCBr)C(=O)OCCBr
| 1
|
Drug 623
|
C[n+]1ccc(-c2ccccc2)cc1
| 0
|
Drug 627
|
Cc1cc2c3ccccc3cc3ccc4cccc1c4c32
| 1
|
Drug 628
|
C1CN2CCN1CC2
| 0
|
Drug 629
|
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
| 0
|
Drug 630
|
Cc1nc2ccc(N)cc2nc1C
| 1
|
Drug 631
|
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H](Cl)C=C[C@H]3[C@@]1(Cl)C2(Cl)Cl
| 0
|
Drug 633
|
Nc1ccc(N=Nc2ccccc2)c(N)c1
| 1
|
Drug 634
|
C[C@@H](O)CO
| 0
|
Drug 635
|
CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O
| 0
|
Drug 636
|
CC(=O)NC(CS/C(Cl)=C/Cl)C(=O)O
| 1
|
Drug 637
|
C=CC(=O)OCC(C)C
| 0
|
Drug 638
|
CCc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
| 1
|
Drug 639
|
Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
| 1
|
Drug 641
|
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
| 1
|
Drug 643
|
C1=Cc2c(ccc3c2ccc2ccccc23)C1
| 1
|
Drug 645
|
C=CC(=O)OCCOC
| 0
|
Drug 646
|
CN(C)c1ccc(N=Nc2ccccc2CO)cc1
| 1
|
Drug 647
|
C=CCO
| 0
|
Drug 648
|
Oc1cc(Cl)c(Cl)c(Cl)c1Cl
| 0
|
Drug 650
|
Cc1c(N)ccc(N=Nc2ccccc2)c1N
| 1
|
Drug 652
|
CCN
| 0
|
Drug 653
|
OCCCl
| 1
|
Drug 654
|
CCCCCCCCCCCCO
| 0
|
Drug 656
|
O=C1OCC(Br)=C1Br
| 1
|
Drug 657
|
Nc1c(Cl)cc(Cl)cc1Cl
| 0
|
Drug 658
|
c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34
| 1
|
Drug 659
|
CC(C)CNCC(C)C
| 0
|
Drug 660
|
COc1ccc2c(c1)-c1nccc3cc(OC)c(O)c(c13)C2=O
| 1
|
Drug 661
|
Nc1nc[nH]n1
| 0
|
Drug 662
|
CCOC(=O)CNC(=O)C(C)Br
| 1
|
Drug 663
|
[N-]=[N+]=Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCN)cc3)c3cc(N=[N+]=[N-])ccc3nc2c1
| 1
|
Drug 664
|
O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
| 1
|
Drug 665
|
CCCCOC(=O)c1ccccc1N
| 0
|
Drug 666
|
CCc1c2ccccc2c(C)c2c1ccc1ccccc12
| 0
|
Drug 667
|
C1=c2ccccc2=C2Cc3ccccc3C3=C4OC4=C1C32
| 1
|
Drug 668
|
C=CC(=O)OCCCCC
| 0
|
Drug 669
|
CC(C)OS(C)(=O)=O
| 1
|
Drug 670
|
Cc1c2ccccc2cc2ccc3ccccc3c12
| 1
|
Drug 671
|
O=C1c2ccc3ccccc3c2-c2c1ccc1ccccc21
| 1
|
Drug 673
|
Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N
| 1
|
Drug 674
|
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
| 0
|
Drug 675
|
COC(O)=C1C(C)=NC(COC(N)=O)=C(C(=O)OC(C)C)[C@H]1c1cccc(Cl)c1Cl
| 0
|
Drug 677
|
C(=C/c1cccc(/C=C/c2ccccc2)c1)\c1ccccc1
| 0
|
Drug 678
|
O=[N+]([O-])c1ccc2ccc3ccccc3c2c1
| 1
|
Drug 679
|
Cc1c(N)cnc2c1nc1c(C)cccn12
| 1
|
Drug 680
|
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
| 0
|
Drug 682
|
CC1c2ccccc2N(C)C2=Nc3ccccc3C21
| 1
|
Drug 684
|
O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
| 1
|
Drug 685
|
CC(C)(C)C1=CC(=O)C=C(C2=CC(=O)C=C(C(C)(C)C)C2=O)C1=O
| 1
|
Drug 686
|
O=C(O)Cc1ccccc1Cl
| 0
|
Drug 687
|
C=CCCC(C=O)CC
| 0
|
Drug 688
|
Nc1cnn(-c2ccccc2)c(=O)c1Cl
| 0
|
Drug 689
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1
| 1
|
Drug 690
|
c1ccc2c(c1)-c1ccccc1C1NC21
| 1
|
Drug 691
|
c1ccc2c3c4c(cc5ccccc5c4cc2c1)[C@@H]1O[C@H]31
| 1
|
Drug 692
|
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
| 0
|
Drug 693
|
CC(Br)C(=O)NCc1ccc(Cl)cc1
| 1
|
Drug 694
|
NNC(=O)CNc1ccc2ccccc2c1
| 0
|
Drug 695
|
O=[N+]([O-])c1cc2ccc3cc4ccccc4c4ccc(c1)c2c34
| 1
|
Drug 697
|
Oc1ccnc(O)n1
| 0
|
Drug 699
|
CC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)[N+]1=O
| 0
|
Drug 700
|
[N-]=[N+]=NCC(O)Cn1cnc2c(N)ncnc21
| 1
|
Drug 701
|
O=C(O)COc1ccc(N(CCCl)CCCl)cc1
| 1
|
Drug 702
|
O=C(O)c1occc(=O)c1O
| 0
|
Drug 703
|
Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
| 1
|
Drug 704
|
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(C)O2
| 1
|
Drug 708
|
COc1c2ccoc2nc2c(O)c3c(c(CC=C(C)C)c12)OCO3
| 0
|
Drug 710
|
C=C/C1=C/C(C)C(C)(OC(C)=O)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23O
| 1
|
Drug 713
|
CCN(CC)c1ccc2nc3ccc(N(CC)CC)cc3[o+]c2c1
| 1
|
Drug 715
|
CCCCCCCCON(OC(C)=O)C(=O)c1ccccc1
| 1
|
Drug 716
|
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1CCOC1O2
| 0
|
Drug 717
|
Nc1ccc(-c2ccc(N)cc2)cc1
| 1
|
Drug 718
|
Cc1ccc(C)o1
| 0
|
Drug 719
|
CCCCCN(CCCC)N=O
| 1
|
Drug 720
|
Cc1c(NO)cnc2c1nc1c(C)cccn12
| 1
|
Drug 721
|
C[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
| 0
|
Drug 722
|
c1scc2c1-c1cscc1C1NC21
| 1
|
Drug 724
|
Cc1ccc(/N=C/c2cccc3cccnc23)c(C(=O)O)c1
| 0
|
Drug 725
|
CN(C)c1ccccc1
| 0
|
Drug 726
|
c1cnc2cnncc2c1
| 0
|
Drug 727
|
O=C(CO)CO
| 1
|
Drug 728
|
O=C(O)c1ccc(C(=O)O)cc1
| 0
|
Drug 729
|
O=[N+]([O-])c1ccc2oc3ccccc3c2c1
| 1
|
Drug 735
|
CCNc1nc(Cl)nc(NC(C)C)n1
| 0
|
Drug 738
|
CN(N=O)c1cccnc1
| 0
|
Drug 739
|
CC(C)Nc1ccc(Nc2ccccc2)cc1
| 0
|
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