CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
1,850,575
|
CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N
|
1,856,740
|
COc1ccc(/C=C/C2=N/C(=C\N(C)C)C(=O)O2)cc1
|
1,888,166
|
CCOC(=O)c1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12
|
1,893,572
|
COc1ccc(C(=O)/C=C/Nc2cc(C)on2)c(OC)c1
|
1,893,668
|
CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
|
1,896,271
|
CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S
|
1,907,983
|
Cc1ccc(C(=O)/C=C/Nc2ccccn2)cc1
|
1,910,302
|
CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
|
1,911,034
|
CCO/C=C/C(=O)N(C)CCC#N
|
1,912,725
|
CCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
|
1,917,188
|
CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
|
1,921,763
|
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
|
1,923,620
|
C=CCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
|
1,926,015
|
COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
|
1,927,137
|
N#Cc1c(N)n(CCNC(=O)Nc2ccccc2)c2nc3ccccc3nc12
|
1,927,286
|
COc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1OC
|
1,932,841
|
O=c1c2c3nc4ccccc4nc3n(CCN3CCOCC3)c2ncn1CCN1CCOCC1
|
1,933,725
|
CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3
|
1,939,378
|
Cn1c(=O)c2[nH]cnc2n(-c2ccccc2)c1=O
|
1,945,375
|
Cc1cccc(-n2c(O)c(/C=N/CCCN3CCOCC3)c3ccccc3c2=O)c1
|
1,946,667
|
S=c1nc2ccccc2c2nc(-c3ccccc3)[nH]n12
|
1,954,071
|
CCCOc1ccccc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C
|
1,963,098
|
Cc1cccc(-n2c(O)c(/C=N/c3ccc4c(c3)OCO4)c3ccccc3c2=O)n1
|
1,972,010
|
COC(=O)c1ccc2c(=O)n(NC(C)=O)c(=S)[nH]c2c1
|
1,974,879
|
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1c(F)cccc1Cl
|
1,975,787
|
CCOC(=O)CNC(=O)c1cnn2cccnc12
|
1,978,771
|
N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1
|
1,979,183
|
N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1
|
1,980,764
|
Cc1ccccc1-n1c(=O)/c(=C\c2ccco2)s/c1=C(/C#N)C(=O)Nc1ccccc1
|
1,981,065
|
COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1
|
2,012,115
|
C(=C/c1ccccc1)\CN1CCN(c2ncnc3c2oc2ccccc23)CC1
|
2,012,278
|
CCn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1
|
2,019,063
|
COc1ccccc1-c1nc2s/c(=C\c3cccs3)c(=O)n2n1
|
2,021,036
|
COc1ccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)cc1
|
2,026,896
|
Cc1cccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c1
|
2,033,004
|
Cc1cc(C)c2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1
|
2,033,526
|
COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
|
2,035,623
|
COCCCn1cnc2oc3nc4ccccc4nc3c2c1=O
|
2,039,682
|
O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccccc1
|
2,042,689
|
CN(C)c1ccc(/C=c2\sc3n(c2=O)CCCN=3)cc1
|
2,047,114
|
Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1
|
2,052,891
|
O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccco1
|
2,053,786
|
CCOc1ccccc1NS(=O)(=O)c1cccs1
|
2,055,363
|
CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21
|
2,055,532
|
CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3
|
2,055,778
|
COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1
|
2,055,782
|
Cc1oc(C(=O)O)cc1COc1ccc2c(C)cc(=O)oc2c1
|
2,056,403
|
CC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
|
2,056,588
|
N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCCC2
|
2,056,595
|
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc(C)c1C
|
2,056,596
|
CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
|
2,056,597
|
CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2
|
2,058,026
|
CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
|
2,058,645
|
CCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
|
2,059,429
|
COc1ccc2c(c1)c1ccccc1n2C
|
2,059,938
|
CCCCc1cc2c(c(NC(=O)CC)n1)c(=O)oc1ccccc12
|
2,059,961
|
CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)OCO2
|
2,061,103
|
COCCN1Cc2c(sc(C)c2C)N(C(=O)c2ccccc2)C1
|
2,079,047
|
O=C(CCc1nc2ccccc2[nH]c1=O)OCC(=O)N1CCc2ccccc21
|
2,079,202
|
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
|
2,079,240
|
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
|
2,079,313
|
O=C(COc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccccc2)CC1
|
2,082,426
|
Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1
|
2,084,761
|
O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2
|
2,084,826
|
O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccco1
|
2,085,812
|
O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1n[nH]c2ccccc12
|
2,086,295
|
COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccco1)CC2
|
2,087,349
|
O=C(COc1ncnc2ccccc12)NCCCN1CCCC1=O
|
2,087,479
|
COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1
|
2,087,561
|
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC(=O)NC1CCCCC1
|
2,087,886
|
COc1ccc2c(C)cc(SCC(=O)N3CCOCC3)nc2c1
|
2,088,635
|
N#C/C=C1\Sc2ccccc2C(=O)N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
|
2,088,850
|
O=C(COc1nc2ccccc2nc1N1CCOCC1)N1CCc2ccccc21
|
2,089,022
|
O=C(NCc1ccc2c(c1)OCO2)c1ccncc1
|
2,089,337
|
Cc1cc(=O)oc2cc(OCc3nnc(-c4ccccc4Br)o3)ccc12
|
2,089,404
|
COC(=O)c1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cc(C(=O)OC)c1
|
2,089,454
|
Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12
|
2,089,966
|
Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21
|
2,090,794
|
CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc(C)on3)ccc12
|
2,091,082
|
CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12
|
2,091,441
|
Cc1c(NC(=O)COC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
|
2,091,495
|
Cc1cnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
|
2,092,663
|
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc(-c2ccccc2C)n1
|
2,093,033
|
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1
|
2,093,658
|
O=C(NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1
|
2,094,169
|
O=c1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2[nH]1
|
2,094,474
|
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O
|
2,095,800
|
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2C2CCCCC2)cc1
|
2,096,187
|
COc1ccc(CCNC(=O)Cn2c(=O)cnc3ccccc32)cc1
|
2,097,533
|
O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1
|
2,098,186
|
Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12
|
2,098,554
|
NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1
|
2,099,264
|
CCCc1cc(=O)oc2cc(Oc3ncccn3)ccc12
|
2,099,430
|
Cc1cc(=O)oc2cc(Oc3ncccn3)ccc12
|
2,099,488
|
Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1
|
2,100,110
|
O=S(=O)(c1ccccc1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
|
2,100,678
|
O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl
|
2,101,204
|
Cc1cc(C)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1
|
2,101,615
|
O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12
|
2,101,786
|
CCN(CC)C(=O)c1sc2nc(-c3ccccn3)[nH]c(=O)c2c1C
|
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