| 1 |
Cc1cccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1C |
| 2 |
Cn1ccnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 |
| 3 |
COc1cc2c(cc1NC(=O)CN1C(=O)NC3(CCc4ccccc43)C1=O)oc1ccccc12 |
| 4 |
O=C1/C(=C/NC2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1 |
| 5 |
NC(=O)NC(Cc1ccccc1)C(=O)O |
| 6 |
CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21 |
| 7 |
CCc1cccc2c1NC(=O)C21C2C(=O)N(Cc3ccccc3)C(=O)C2C2CCCN21 |
| 8 |
COc1ccc(C2C(C(=O)NCc3ccccc3)=C(C)N=C3N=CNN32)cc1OC |
| 9 |
CCCc1cc(=O)nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)[nH]1 |
| 10 |
CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)on1)c(=O)n2Cc1ccccc1 |
| 11 |
Cc1cccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 |
| 12 |
O=C(O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)cc1 |
| 13 |
O=C(NCc1ccco1)c1csc(Nc2ccccc2Cl)n1 |
| 14 |
COc1ccccc1Nc1nc2c(s1)CCC2 |
| 15 |
O=C(CN1CCCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCCC3)cc2)cc1 |
| 16 |
Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2 |
| 17 |
O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1ccco1 |
| 18 |
CN(C)C1(c2nnnn2-c2ccc(Cl)cc2)CCCCC1 |
| 19 |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1 |
| 20 |
CCOC(=O)C1(Cc2ccc(O)cc2)NC(c2ccco2)C2C(=O)N(c3ccccc3F)C(=O)C21 |
| 21 |
CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1 |
| 22 |
CCCCN(CC)C(=O)Cc1cn(C)c2ccccc12 |
| 23 |
S=C(c1ccccc1)N1CCCc2ccccc21 |
| 24 |
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc2c(c1)OCO2 |
| 25 |
O=C(O)/C(=C\c1ccco1)NC(=O)c1cccc2ccccc12 |
| 26 |
Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1 |
| 27 |
COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)cc1 |
| 28 |
COc1ccccc1NC(=O)C1=C(C)N=C2N=CNN2C1c1ccc(C)o1 |
| 29 |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O |
| 30 |
Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12 |
| 31 |
Cc1cc(N2CCOCC2)n2nc(-c3cccc(F)c3)cc2n1 |
| 32 |
O=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1 |
| 33 |
COc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1 |
| 34 |
Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 |
| 35 |
O=C(Cc1cc(=O)oc2cc(O)ccc12)NCC1CCC(C(=O)O)CC1 |
| 36 |
Cc1ccc(Nc2nc(C(=O)NCc3ccco3)cs2)cc1 |
| 37 |
CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(N)=O |
| 38 |
Cc1[nH]nc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1-c1ccccc1 |
| 39 |
CCCn1c2ccc(/C(C)=N/O)cc2c2cc(/C(C)=N/O)ccc21 |
| 40 |
CC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2 |
| 41 |
COCCCNc1ncnc2c1[nH]c1ccccc12 |
| 42 |
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCO2 |
| 43 |
O=C(CSc1cccc[n+]1[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] |
| 44 |
CCc1cc2c(CN3CCN(C)CC3)cc(=O)oc2cc1O |
| 45 |
CCc1cc2c(CN3CCN(CCO)CC3)cc(=O)oc2cc1O |
| 46 |
O=C(Cc1cccs1)N1CCN(C(=O)C2CCCO2)CC1 |
| 47 |
Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccccc1Cl |
| 48 |
O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1cc2ccccc2oc1=O |
| 49 |
COc1cc(C)c(CN2CCN(c3ccccc3)CC2)cc1C |
| 50 |
Nc1ccc(C(=O)O)c(O)c1 |
| 51 |
Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1 |
| 52 |
CCn1c(SCc2ccc(F)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O |
| 53 |
CCOCC(=O)Nc1c(C(=O)OCC)oc2ccccc12 |
| 54 |
COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 |
| 55 |
COc1ccc(N(CC(=O)Nc2cccc(C(=O)O)c2)S(=O)(=O)c2c(C)noc2C)cc1 |
| 56 |
COc1ccc(OC)c(-n2c(C)nc3cc(C(=O)O)ccc32)c1 |
| 57 |
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1 |
| 58 |
Cn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O |
| 59 |
CC1(C)NC(=O)N(CCOCCOc2ccccc2-c2ccccc2)C1=O |
| 60 |
Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 |
| 61 |
Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 |
| 62 |
CCN(CCNC(=O)C1CC(=O)N(CCc2ccccc2)C1)c1ccccc1 |
| 63 |
CCOc1ccc(NC(=O)C2CCC(N3C(=O)C4CC=CCC4C3=O)CC2)cc1 |
| 64 |
CC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1 |
| 65 |
CC1(C)CN=C(N2CCN(C3=NCC(C)(C)S3)CC2)S1 |
| 66 |
Clc1ccc2oc(-c3ccccn3)nc2c1 |
| 67 |
COc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1 |
| 68 |
Cc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1ccco1 |
| 69 |
CC1(C)Cc2c(sc3ncnc(N)c23)CO1 |
| 70 |
CCc1ccc(/C=N/NC(=O)c2ccc(Br)o2)s1 |
| 71 |
CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO |
| 72 |
OC(COc1ccc(OCc2ccccc2)cc1)CN1CCOCC1 |
| 73 |
CCn1cc(S(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(C(C)(C)C)cc2)c1=O |
| 74 |
O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1 |
| 75 |
CCCOc1ccc(C(=O)NCc2cccnc2)cc1 |
| 76 |
COc1ccc2oc(C)c(C(N)=O)c2c1 |
| 77 |
O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1 |
| 78 |
Cc1nnc(Sc2nc(Sc3nnc(C)s3)nc(N3CCN(C)CC3)n2)s1 |
| 79 |
CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C |
| 80 |
COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1 |
| 81 |
Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1F |
| 82 |
COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc12 |
| 83 |
COc1ccc(CN(C(=O)CN2C(=O)COc3ccccc32)C2CCCC2)c(OC)c1 |
| 84 |
CN1CCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1 |
| 85 |
O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCCN1CCCC1=O |
| 86 |
CCn1c(=O)cc(OCC(=O)N2CCCC2)c2ccccc21 |
| 87 |
CC1=C(C(=O)Nc2cc(-c3cccc(F)c3)[nH]n2)C2(CCCCC2)OC1=O |
| 88 |
CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3sccc3C)oc2C)CC1 |
| 89 |
COC(=O)C1=C/C(=C2/C=Nc3ccccc32)NN1 |
| 90 |
CC1=C(C(=O)Nc2cccnc2)C(c2ccc(C(C)C)cc2)N2NC=NC2=N1 |
| 91 |
CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1 |
| 92 |
Cc1cccc2sc(NC(=O)Cn3cccc3)nc12 |
| 93 |
Cc1cccc(Oc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1C |
| 94 |
CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2 |
| 95 |
CCC(=O)c1ccc(OC(=O)c2cccs2)cc1 |
| 96 |
CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 |
| 97 |
Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1 |
| 98 |
COc1ccc(/C=C/C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1 |
| 99 |
c1ccc(-c2nn3c(-c4ccco4)nnc3s2)nc1 |
| 100 |
COc1ccc(CCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 |
Datasets
Models
