CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
389,249
|
COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1
|
390,799
|
COc1cc(OC)c2c(C)cc(=O)oc2c1
|
394,328
|
COC(=O)c1c(C#N)c(N)nc2c1CCC2
|
398,788
|
COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
|
399,108
|
Nc1nnc(-c2cc3ccccc3oc2=O)s1
|
405,252
|
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
|
405,767
|
COc1cc2nc(-c3cccs3)oc(=O)c2cc1OC
|
408,514
|
Cc1cc(N2CCOCC2)nc2ccc(Cc3ccc4nc(N5CCOCC5)cc(C)c4c3)cc12
|
408,515
|
Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12
|
408,814
|
Cc1c(S(=O)(=O)O)ccc(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)c1Cl
|
408,821
|
C[N+](C)(C)CCN(Cc1cccs1)c1ccccn1
|
408,974
|
CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
|
408,996
|
c1ccc(-c2ccc(-c3ccc(C4=NCCN4)cc3)o2)cc1
|
411,803
|
CCc1ccc(CCC(=O)O)nc1
|
413,204
|
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccccc3)c(O)c12
|
413,431
|
Oc1ccc2ccccc2c1CN(Cc1c(O)ccc2ccccc12)C1CCCCC1
|
413,487
|
Oc1cc(CN2COc3ccccc32)c(O)cc1CNC1CCCCC1
|
416,926
|
C=O.N#[N+]c1ccc(Nc2ccccc2)cc1
|
419,920
|
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c1c(-c1ccccc1)c(-c1ccccc1)c(-c1ccccc1)c2-c1ccccc1
|
421,105
|
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
|
422,686
|
Cc1c2ccccc2c(CSC(=N)N)c2ccccc12
|
423,416
|
COc1cc2c(cc1OC)C(CCN)=NCC2
|
424,103
|
Cc1cc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2oc1=O
|
427,265
|
O=C(O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc3)cc2)nc2ccc(Cl)cc12
|
428,781
|
CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
|
431,425
|
N=C(N)SCc1cccc2c(=O)cc(-c3ccccc3)oc12
|
432,607
|
Cc1c2cc[n+](CCN3CCCCC3)cc2c(C)c2c1[nH]c1ccc(O)cc12
|
433,516
|
Cc1nnsc1-c1nc2ccccc2[nH]1
|
434,695
|
CCOc1ccc2nc3cc(/N=N/c4ccc(N)nc4N)ccc3c(N)c2c1
|
434,859
|
CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1
|
435,373
|
CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1
|
441,975
|
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
|
442,356
|
COc1cc2c(cc1O)CCN[C@H]2C
|
443,939
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
446,541
|
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
|
446,849
|
CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
|
452,723
|
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
|
461,805
|
N[C@H](Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O
|
478,805
|
Cc1ccc(NC(=O)c2ccccc2O)cc1
|
533,807
|
CCOC(=O)COc1ccc2nsnc2c1Cl
|
534,506
|
Nc1nc2nonc2nc1N1CCCCC1
|
540,289
|
CCOC(=O)c1c(N)sc2c(NC(C)=O)cccc12
|
540,540
|
CC(=O)/N=c1\sc2nc3ccccc3nc2n1N(C(C)=O)C(C)=O
|
541,532
|
CN(C)/C=N/c1ncc2c([nH]c3ccccc32)c1C#N
|
544,962
|
CC(C)N1CCc2c(sc(N)c2C#N)C1
|
547,407
|
CN1CC2(C(=O)c3ccccc3)CN(C)CC(C(=O)c3ccccc3)(C1)C2
|
564,006
|
C=CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(C)CC2
|
564,890
|
O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1
|
572,006
|
CC1=C(C#N)C(=O)OC(C)(C)C1
|
573,743
|
O=C(Nc1cccc2nsnc12)c1cccs1
|
580,038
|
CN1C2CCC1CC(OC(=O)CCN1CCCC1)C2
|
591,296
|
CC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
|
594,394
|
Cc1nc2ccccc2cc1O
|
595,031
|
COc1cccc(=O)c2c(C)oc(C)c12
|
598,906
|
N=C(N)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
|
599,428
|
CCOC(=O)C(C)c1nc2ccccc2[nH]c1=O
|
599,710
|
CCOC(=O)CCc1nc2ccccc2[nH]c1=O
|
599,866
|
Cc1ccc2oc(=O)cc(CN3CCOCC3)c2c1
|
600,284
|
CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1
|
600,799
|
Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
|
601,673
|
CC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2
|
602,757
|
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc2c(c1)OCO2
|
606,012
|
COc1ccc(OC)c2c1CCC2=O
|
607,541
|
O=C1CCNc2cc3ccccc3cc21
|
608,159
|
CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1C
|
608,398
|
CCN(CC)Cc1c(C)[nH]c2ccc(OC)cc2c1=O
|
608,542
|
COc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1
|
608,927
|
NC(=O)c1nn(-c2ccccc2)nc1N
|
609,412
|
NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
|
610,479
|
Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
|
610,852
|
NC(=O)c1oc2ccc(Cl)cc2c1N
|
610,962
|
COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccccc1Cl
|
611,015
|
CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O
|
611,144
|
COC(=O)c1cc(OC)c(OC)cc1N
|
611,239
|
CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N
|
611,765
|
COC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F
|
612,226
|
COC(=O)c1c(C#N)c(N)nc2c1CCCC2
|
613,092
|
COCc1cc(C)nc2sc(C(=O)OC)c(N)c12
|
614,255
|
Cc1nc2nc(-c3ccccc3)cn2nc1C
|
614,258
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccn1
|
614,608
|
CCCc1cc2c(c(NC(C)=O)n1)c(=O)oc1ccccc12
|
615,484
|
Cc1nc2nc(-c3cccs3)cn2nc1C
|
615,629
|
CCCCC1CC1C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O
|
615,754
|
COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC
|
616,884
|
CC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12
|
616,915
|
COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccccc1OC
|
617,173
|
CCOC(=O)COc1ccc2nsnc2c1
|
617,210
|
Cc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
|
617,614
|
CC1(C)CC(=O)c2c(nc3ccccc3c2N)C1
|
618,525
|
N=c1c2c3c(sc2nc2n1CCC2)CCCC3
|
618,861
|
c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21
|
620,094
|
CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCCN3
|
620,319
|
COc1cccc(-c2cn3nc(C)c(C)nc3n2)c1
|
620,333
|
CC(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12
|
620,656
|
CCOC(=O)Nc1cccc(Nc2ccccc2)c1
|
620,910
|
O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(Cl)cc1
|
621,538
|
N#CC1=C(N)N2C(=C(C#N)C1c1ccccc1)Sc1ccccc12
|
624,478
|
COc1cccc(-c2cn3nc4c(nc3n2)CCCC4)c1
|
624,794
|
O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccccc12
|
627,902
|
CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2O)cc1
|
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