CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
1,291,756
|
COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1
|
1,292,029
|
Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1
|
1,293,262
|
O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)o1
|
1,294,232
|
COc1cccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)c1
|
1,294,300
|
COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(C)on1
|
1,294,347
|
Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12
|
1,294,813
|
Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1
|
1,295,697
|
CCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1
|
1,296,542
|
COc1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(OC)c1
|
1,297,443
|
Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCC1
|
1,298,379
|
Nc1ncnc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c12
|
1,299,520
|
CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1
|
1,299,899
|
Cc1cc(C)c(-c2cc(C(F)(F)F)no2)c(=O)[nH]1
|
1,300,651
|
COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
|
1,301,012
|
CN1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1
|
1,301,021
|
Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
|
1,301,431
|
O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1
|
1,301,698
|
O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1cccnc1
|
1,302,330
|
Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C
|
1,303,232
|
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
|
1,304,080
|
Cc1cc(OCC(=O)N2CCOCC2)cc2oc(=O)c3ccccc3c12
|
1,304,689
|
CCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C
|
1,305,519
|
COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2
|
1,306,016
|
COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
1,306,434
|
COc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
|
1,306,673
|
O=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3
|
1,306,752
|
CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
|
1,306,765
|
COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)cc2oc1=O
|
1,306,797
|
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
|
1,307,368
|
O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
|
1,307,706
|
COc1ccc(C2(C(=O)Nc3ccc(C(=O)O)cc3)CCOCC2)cc1
|
1,307,809
|
Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O
|
1,309,747
|
COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccco3)sc1C2
|
1,311,001
|
CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2
|
1,312,797
|
NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
|
1,313,404
|
CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1O
|
1,313,458
|
CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(C)c2)CC1
|
1,314,225
|
O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1Cc1ccco1
|
1,314,906
|
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1
|
1,314,911
|
Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21
|
1,315,619
|
O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1
|
1,315,716
|
CC(=O)c1c(N2CCN(c3cccc(Cl)c3)CC2)nc(=S)n(-c2ccccc2)c1C
|
1,316,617
|
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br
|
1,316,627
|
CC(=O)Nc1cccc(-c2nnc(SCc3ccccc3C#N)n2C)c1
|
1,319,173
|
COc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC
|
1,331,320
|
COc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1
|
1,344,279
|
COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C
|
1,349,907
|
Cn1cc[nH]c1=S
|
1,351,403
|
COc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1
|
1,371,669
|
Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1
|
1,379,158
|
O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
|
1,380,741
|
COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1
|
1,387,525
|
CCOC(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3
|
1,394,573
|
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1
|
1,398,859
|
COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC
|
1,399,429
|
O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/c1ccc(CN2CCOCC2)cc1
|
1,400,838
|
C=CCn1c(O)c(/C=N/c2ccc(OC)cc2C)c(=O)[nH]c1=O
|
1,402,124
|
CCCc1cc(=O)n2c(nc3ccccc32)[nH]1
|
1,414,869
|
Cc1ccc(-n2c(O)c(/C=N/c3ccccc3N)c(=O)[nH]c2=O)cc1C
|
1,504,007
|
O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1
|
1,505,218
|
Cc1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)n(-c2ccccc2)n1C
|
1,506,964
|
Cc1nn(-c2ccccc2)c2sc(-c3n[nH]c(=S)o3)cc12
|
1,509,062
|
Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O
|
1,512,403
|
Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1
|
1,519,739
|
O=C(c1ccccc1)c1ccc(N2CCNCC2)cc1
|
1,522,903
|
COc1cccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1
|
1,523,481
|
CC(=O)N1CN(Cc2ccccn2)Cc2c1sc1c2CCCC1
|
1,526,406
|
O=c1oc2ccccc2n1CCn1c2ccccc2c2nc3ccccc3nc21
|
1,533,848
|
CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
|
1,540,788
|
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2s1
|
1,540,951
|
CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1
|
1,548,113
|
Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12
|
1,548,125
|
COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C
|
1,548,910
|
Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
|
1,548,912
|
O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1
|
1,549,111
|
O=C(O)/C=C\c1ccc(O)c(O)c1
|
1,561,922
|
CCOC(=O)CSC1=NC(=O)CS1
|
1,565,693
|
Cc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(NCCO)nc12
|
1,582,019
|
CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCOCC4)ccc1c23
|
1,590,504
|
CCCCCCn1c(O)c(/C=N/CCN2CCCCC2)c(=O)[nH]c1=O
|
1,596,204
|
O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCO
|
1,596,915
|
Cc1csc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)n1
|
1,602,677
|
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccccc1
|
1,616,388
|
CCCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
|
1,622,478
|
COCCNC(=O)c1c(N)sc2c1CCCC2
|
1,652,909
|
CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
|
1,711,971
|
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1
|
1,718,638
|
CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(O)c1
|
1,751,698
|
CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N(CC)CC)c(C)c2oc1=O
|
1,799,331
|
NC(=O)c1ccccc1N/C=C/C(=O)c1ccco1
|
1,799,746
|
CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1
|
1,823,561
|
C#CCSc1nc(-c2cccs2)ccc1C#N
|
1,825,629
|
CCOCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
|
1,830,672
|
CCN1CCc2c(sc(N)c2C#N)C1
|
1,831,390
|
O=c1c2ccccc2c(/C=N/CCO)c(O)n1-c1ccccc1
|
1,834,058
|
Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(C)CC3)nc12
|
1,835,336
|
Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)cc1
|
1,835,969
|
Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)cc1
|
1,840,517
|
N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1
|
1,849,635
|
CCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
|
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