smiles
stringlengths 1
975
| ID
int64 0
23.1M
|
|---|---|
C[C@H](NC(=O)Nc1cnn(C)c1C(F)F)[C@H]1COC(C)(C)O1
| 0
|
C=CCNC(=O)N1CCC2(CCCN(Cc3ccc(F)cc3)C2=O)C1
| 1
|
CCS(=O)(=O)c1ccc(O)c(NC(=O)Cc2ccc(NC(C)=O)cc2)c1
| 2
|
CCOc1ccc2c(c1)C(NC(=O)c1c(F)cncc1F)CCO2
| 3
|
Cc1cc(C)cc(C(=O)NCC(=O)Nc2cnnn2C)c1
| 4
|
Cc1csc(NC(=O)c2cc(C)nn2C)n1
| 5
|
CC[C@@H]1[C@@H](C(=O)NC2CC(=O)N(C3CCCCC3)C2)CCN1C
| 6
|
O=C(Nc1ccc(NCc2ccncc2)nc1)c1cccc(Br)c1
| 7
|
Cc1cc(C(=O)N2CCCC2c2nnn[nH]2)c(C)n1C
| 8
|
O=C(Cn1ccc2cc(F)ccc21)N1CCC(c2ncccn2)C1
| 9
|
CN(C)c1ccnc(N2CCCC(N3CCNC3=O)C2)n1
| 10
|
Cc1cc(NCc2cccc(OCC(=O)N(C)C)c2)nc(C)n1
| 11
|
O=C(ON1C(=O)CCC1=O)C(c1ccccc1)c1ccccc1
| 12
|
CC(C)OC(=O)c1cccc(CS(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
| 13
|
O=C(CC(F)(F)F)N1CCOC(c2nc[nH]n2)C1
| 14
|
CSC1CCC(NC(N)=NN)CC1
| 15
|
Cc1ncc(S(=O)(=O)NC2CC(N3CCCCC3)C2)n1C
| 16
|
CC(C)(C)CC1(C(N)C(=O)O)CC1
| 17
|
CS(=O)(=O)Cc1nc(N)c(I)c(C2CC2)n1
| 18
|
COC(=O)[C@@H]1CN(C(=O)COc2cc(F)cc(F)c2)C[C@H]1c1ccc(O)cc1
| 19
|
Cc1cc(CNC(=O)c2ncsc2C(F)(F)F)cc(C)n1
| 20
|
CC1CC(C(=O)NCc2cc(=O)[nH]c(C3CCC3)n2)(c2cccc(Cl)c2)C1
| 21
|
C[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C(C)(C)C)s1
| 22
|
CSc1cccc(NC(=O)c2cccc(N(C)C)c2)c1
| 23
|
COCc1ncc(CNC(=O)C2CCC3CC(C)CN3C2)c(N)n1
| 24
|
Cc1cc2cc(CC(=O)N(C)CCc3ccncc3)ccc2[nH]1
| 25
|
CC(C)NC(=O)CN(c1cccc2cccnc12)S(C)(=O)=O
| 26
|
CCc1c(Cl)cc(OC)cc1/C=C/C(=O)O
| 27
|
Cc1ccc(CNC2CCC(=O)NC23CCC3)c(C)n1
| 28
|
CC(NC1CC(F)(F)C1)C1CC1
| 29
|
O=C1NCCN2CCN(C(=O)CCc3ccccc3)CCC12
| 30
|
Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12
| 31
|
O=C(Nc1cccc(CNCCc2ccc3c(c2)OCCO3)c1)c1ccccc1Cl
| 32
|
CCCOCC(=O)c1cnc2ccccc2c1
| 33
|
CCCn1ccnc1CC(CC)NCC
| 34
|
C=CCNC(=O)C(C)N[C@@H](C)c1ccc(F)cc1
| 35
|
CCc1sc(-c2nc(C3CCCN3)no2)cc1Br
| 36
|
Cc1oc(CN)cc1COCc1ccc(Br)cc1
| 37
|
Cn1cc(C(=O)N/N=C/c2ccc(O)cc2O)ccc1=O
| 38
|
CC(CC1CC1)NCc1ccc(O)cc1
| 39
|
Cc1ccc(-c2nn(C)cc2C(=O)N2CCC(c3nncn3C)C2)o1
| 40
|
O=C1NCc2ccc(C(=O)NCc3cnsc3)cc2N1
| 41
|
O=[N+]([O-])c1cc(OC(F)(F)F)c(CCl)c(C(F)F)c1
| 42
|
Cc1ccc(C(=O)Nc2ccc(Nc3ccc(C(F)(F)F)cc3)nc2)cc1C
| 43
|
Cc1nn(C)c2sc(C(=O)Nc3cnn(C4CCCCO4)c3)cc12
| 44
|
Oc1cc(O)c(O)c(O)c1
| 45
|
CC(C)(C)CC(=O)N1CSCC1C(=O)N1CCC(OC2CCOC2)CC1
| 46
|
CCOc1ccc(OCC(=O)N(CC(=O)O)CC(C)C)cc1
| 47
|
CCCNC(=O)NCC(=O)N1CCN(c2ccc(OC)cc2)CC1
| 48
|
CCCCCCCCC(=O)N/N=C/c1sccc1C
| 49
|
C=CC(O)c1ccc(C(F)F)cc1
| 50
|
CCc1nccn1CCC(=O)N1CCOc2cc(ccc2OC)-c2nccn2CCNC(=O)[C@@H](C(C)C)NC(=O)C1
| 51
|
Cc1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)cs1
| 52
|
CCc1cc2c(NCC(=O)NCC3CCCO3)nc(C)nc2s1
| 53
|
CNC(=O)[C@@H]1CCCN1C(=O)c1nn(-c2ccccc2)cc1OCC(C)C
| 54
|
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)CCn1cnc2ccccc21
| 55
|
COc1ccccc1CN1C(=O)C(=NNC(=O)c2ccc(O)cc2)c2ccccc21
| 56
|
CCN(CC)C(=O)C(C)Nc1ncccn1
| 57
|
Cc1ncsc1CCN(C)C(=O)CCn1c(C)cccc1=O
| 58
|
COCCNCC(=O)NCC(OC)C(C)C
| 59
|
CNCC1CCCN1C(=O)Cc1ccc(Br)cc1
| 60
|
CC1CCC(NCCC(C)(C)O)C(C)C1
| 61
|
COc1ccc(-c2noc(=O)n2CC(=O)N2CCNC2=O)cc1OC
| 62
|
COc1c(C#N)cc(I)cc1OC(F)F
| 63
|
Cc1ccc(NC(=O)C2CCNCC2)cc1OCC(F)F
| 64
|
CC(C)(C)c1ccccc1NC(=O)c1nnc(-c2cccc(F)c2)o1
| 65
|
COc1c(F)cccc1S(=O)(=O)NCCC#N
| 66
|
COCC1(C(=O)NCc2ccc(Br)cc2)CCNC1
| 67
|
CCN1CCOCC1C(=O)Nc1cnn(C(C)(C)C)c1
| 68
|
COc1ccc2c(Nc3cc(F)ccc3F)ncnc2c1OC
| 69
|
COc1ccc(N2C(=O)CC(=O)N=C2SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
| 70
|
COc1cccc(CN2CCNC(C(=O)O)C2)c1OCCn1ccnc1
| 71
|
CC(=O)N(CCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1F
| 72
|
CC(C(=O)O)N(Cc1ccccc1)C(=O)c1ccc(N2CCOCC2)cc1
| 73
|
CCOc1ccc(C(F)F)c(OC(F)(F)F)c1
| 74
|
Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2
| 75
|
CCc1cc(N2C3CCC2CC(=C2CCC2)C3)ncn1
| 76
|
Cc1nc2ccc(-c3noc(-c4ccnc(N5CCCCC5)n4)n3)cc2s1
| 77
|
CCN(CCc1ccncc1)C1=C(Sc2ccccc2)C(=O)N(c2cccc(NC(C)=O)c2)C1=O
| 78
|
Cc1ccncc1NCc1ccc(F)c(Br)c1
| 79
|
C=CCN(CC)S(=O)(=O)c1cc(Br)ccc1C
| 80
|
Cc1nc(C(C)NC(=O)c2coc(COc3ccc4sc(C)nc4c3)n2)n[nH]1
| 81
|
NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccccc32)C2=C(CCOC2=O)O1
| 82
|
CNC1(c2cccc3c2OCC3)CC1
| 83
|
O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(Cc2ccc(Cl)s2)CC1
| 84
|
O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccc2[nH]cnc2c1
| 85
|
Cc1cc(Br)cn2c(CO)c(-c3ccc(Cl)cc3Cl)nc12
| 86
|
COc1cc(OC)cc(N(Cc2ccccc2C)S(=O)(=O)c2cccc(OC)c2)c1
| 87
|
COc1ccccc1C(O)CNC(=O)Nc1ccc(C)c(C)c1
| 88
|
CC(=O)N1CCCC(O)(C(=O)N2CCC(C)=C(c3ccco3)C2)C1
| 89
|
CCCn1c(CBr)nnc1-c1cccc(C#N)c1
| 90
|
O=C(O)c1nc(-n2cccc2)sc1-c1ccccc1
| 91
|
N#Cc1ccccc1OCCN1CCN(C2(C(N)=O)CCOC2)CC1
| 92
|
CCCOc1ccc(C2C(c3cccc(OCC)c3)=C(O)C(=O)N2c2ccc(NC(=O)CC)cc2)cc1
| 93
|
COC(=O)COc1ccc(S(=O)[O-])cc1
| 94
|
CC1COCCCN1c1cnc(Br)cn1
| 95
|
CC(CS(=O)(=O)N(C)CC(N)=O)C(C)(C)C
| 96
|
Cc1ccc(Cn2ccc(CNC3CC3)n2)cc1
| 97
|
Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc1
| 98
|
Cc1ccc(Br)c(Nc2cccc(F)c2N)c1
| 99
|
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