CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
937,508
|
C=CCn1c(O)c(/C(C)=N/C2CC2)c(=O)[nH]c1=O
|
938,026
|
Cc1cc2nn(-c3cccc4ccccc34)nc2cc1N
|
938,219
|
O=C1CCCC/C1=C\Nc1ccccc1C(=O)O
|
941,408
|
c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1
|
941,462
|
CN1C[C@@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
|
941,699
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
|
943,152
|
Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3
|
943,673
|
Cc1cc(C)nc(NC2=NCC(=O)N2CCc2c[nH]c3ccccc23)n1
|
944,882
|
N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1
|
945,443
|
CCCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)OCC
|
947,363
|
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1
|
947,805
|
O=c1c[n+]([O-])c2ccccc2n1OCc1c(F)cccc1F
|
951,071
|
CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
|
951,593
|
O=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
|
952,055
|
COC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12
|
952,078
|
CCOC(=O)c1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)o1
|
952,079
|
CCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)o1
|
953,064
|
COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccs1
|
953,585
|
Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12
|
953,656
|
Cc1ccc(-c2nn3c(C)nnc3s2)cc1N
|
954,208
|
Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)C2CCCCC2)c(C)c1
|
957,413
|
Fc1ccccc1N1CCN(Cc2nc(-c3ccccc3)no2)CC1
|
957,800
|
Cc1ccc(C(=O)CS(C)(=O)=O)cc1
|
958,619
|
COCc1cc(C)nc(N2CCc3ccccc32)c1C#N
|
960,831
|
O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccco1
|
961,957
|
CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
|
962,627
|
Clc1ccc2c(N3CCCC3)ccnc2c1
|
963,027
|
OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
|
969,139
|
Cc1cc(C)n(C(=O)COc2c(C)cccc2C)n1
|
969,465
|
COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC
|
969,502
|
CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
|
969,626
|
CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2
|
969,875
|
O=C(O)c1ccc(CNc2ccccc2C(=O)O)cc1
|
970,117
|
Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O
|
970,542
|
CCOC(=O)c1c(-c2ccc(OC)cc2)nc2nonc2c1N
|
971,039
|
COC(=O)c1ccccc1NC(=O)n1cc(C)cn1
|
971,345
|
CCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1
|
971,620
|
Nc1nc(-c2cccnc2)nn1C(=O)Cc1ccccc1
|
972,528
|
CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
|
973,047
|
Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1
|
973,141
|
O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2
|
973,290
|
CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O
|
973,358
|
O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccccn2)no1
|
973,704
|
CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N
|
973,715
|
COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
|
973,716
|
COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
|
974,163
|
COC(=O)COc1cc(C)cc2oc(=O)c(CC(=O)OC)c(C)c12
|
974,184
|
CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12
|
974,192
|
CCOC(=O)c1c(C)nc2ncccn12
|
974,197
|
CCNc1oc(-c2cccc3ccccc23)nc1C#N
|
974,361
|
Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc2nsnc12
|
974,498
|
CNC(=O)c1cc2cccc(OC)c2oc1=O
|
974,684
|
Cc1cc(-c2ccc(Cl)cc2)n2nc(N)nc2n1
|
974,772
|
CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N
|
974,773
|
O=C(O)c1ccc2cccc(Cl)c2c1O
|
974,925
|
Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1
|
974,979
|
Cc1cc(C)n(-c2nc3ccccc3[nH]c2=O)n1
|
975,565
|
CCOC(=O)CSc1cccc2cccnc12
|
975,625
|
O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O
|
975,628
|
Cc1ccc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1
|
975,656
|
O=C(CSc1cccc2cccnc12)N1CCCC1
|
975,698
|
Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12
|
975,766
|
COc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)c(OC)c1
|
975,807
|
COC(=O)COc1ccc2oc(=O)cc(C)c2c1
|
976,139
|
Cc1c(=O)n(OCc2ccccc2F)c2ccccc2[n+]1[O-]
|
976,211
|
c1ccc(-c2ccccc2-c2nc(-c3cccnc3)no2)cc1
|
976,285
|
Cc1csc2nc(=O)c(-c3ccccc3)nn12
|
976,556
|
COc1ccc(-c2nc(SC)n(C(=O)c3ccco3)n2)cc1
|
976,569
|
CNc1nc(OC)nc(N2CCOCC2)n1
|
976,727
|
COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21
|
976,757
|
CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1
|
976,766
|
O=c1c[n+]([O-])c2ccccc2n1OCc1ccccn1
|
976,966
|
Cc1c(=O)n(OCc2ccccn2)c2ccccc2[n+]1[O-]
|
976,976
|
COC(=O)c1ccccc1COn1c(=O)c(C)[n+]([O-])c2ccccc21
|
977,324
|
CC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2
|
977,348
|
CC(=O)Nc1nc(CCC(C)C)cc2c1c(=O)oc1ccccc12
|
977,415
|
Cc1nnc(SCc2ccccc2C#N)n1-c1ccccc1
|
977,790
|
O=C(O)Cn1nnn(-c2ccccc2)c1=S
|
977,792
|
CCCc1nnc(SCc2ccc(OC)cc2)n1N
|
984,148
|
CCCc1cc(-c2[nH]ncc2-c2ccc(C(=O)OCC)o2)c(O)cc1O
|
989,240
|
O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1
|
993,250
|
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
|
993,322
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1
|
995,089
|
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2
|
996,494
|
Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(N)=O)no1
|
1,002,206
|
CC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
|
1,002,641
|
O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc(Cl)cn2)o1
|
1,007,763
|
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1ccco1
|
1,011,410
|
CCc1c(C)sc(NC(=O)c2ccc(Br)o2)c1C(=O)OC
|
1,015,563
|
O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1
|
1,015,601
|
CN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1
|
1,016,562
|
COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
|
1,017,694
|
O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(-n2cnnc2)ccc1Cl
|
1,026,525
|
COc1cc2nc(-c3ccc(Br)o3)oc(=O)c2cc1OC
|
1,026,537
|
CCOc1ccccc1C(=O)Nc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1
|
1,026,625
|
CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1
|
1,033,230
|
O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1
|
1,034,418
|
Clc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
|
1,034,419
|
Fc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
|
1,034,422
|
N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
|
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