smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cn([C@@H](C)c2ccccc2)nc1NC(=O)N(C)Cc1cccc(OC(F)(F)F)c1 | 471,852,407 | [C][C][=C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] |
CN(C(=O)Cc1ccccc1)[C@@H](CNC[C@@H]1CC(C)(C)CO1)C1CC1 | 1,410,296,058 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][P][C][N][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
O=C(CCC1CCC1)NC/C=C/CNC(=O)C1(C(F)(F)F)CC1 | 1,747,158,228 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring2][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1] |
CO[C@@H](C(=O)NCc1c(C)nn(-c2ccccc2)c1C)C1CCC1 | 665,467,874 | [C][O][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][C][C][C][Ring1][Ring2] |
COc1cc(C(=O)[C@H](O)c2snnc2C)sc1Br | 2,263,766,360 | [C][O][C][C][=C][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][S][N][=N][C][=Ring1][Branch1][C][S][C][=Ring1][#C][Br] |
Cc1ccccc1CNC(=S)NC[C@@H]1COc2ccccc2O1 | 244,225,064 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=S][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
CC[C@H]1CS[C@@H]([C@H]2[C@H]3COCC[C@H]32)N1 | 2,297,143,076 | [C][C][C@H1][C][S][C@@H1][Branch1][N][C@H1][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][Ring1][N] |
CN[C@H](C(=O)Nc1cccc(OC)c1)C(C)C | 82,248,410 | [C][N][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][C][C][C] |
C[C@@H]1CC[C@H](CCNC[C@@H](C)[C@@H](C)N)O1 | 1,958,905,281 | [C][C@@H1][C][C][C@H1][Branch1][=C][C][C][N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][O][Ring1][=C] |
C[C@H](N[C@@](C)(C(=O)O)[C@H]1CCCCN1)C1CC1 | 2,305,711,827 | [C][C@H1][Branch2][Ring1][Branch1][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(=O)Nc1nc(C(=O)N(C)C[C@H]2CCN2C(=O)[C@H](C)C#N)cs1 | 977,970,433 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][=C][S][Ring2][Ring1][Ring2] |
C[C@]1(N[C@@H]2CCC[C@@H](CN)C2)CCN(C(=O)OCc2ccccc2)C1 | 1,959,434,908 | [C][C@][Branch1][=C][N][C@@H1][C][C][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
C[C@@H]1C[C@@H](CNC(=O)[C@H]2CNCCN2C)CCS1(=O)=O | 1,973,989,895 | [C][C@@H1][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][N][C][C][N][Ring1][=Branch1][C][C][C][S][Ring1][P][=Branch1][C][=O][=O] |
CCCCCN1CCO[C@H](CNC(=O)c2cc3ccccc3n2C)C1 | 1,666,719,898 | [C][C][C][C][C][N][C][C][O][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] |
CCC(CC)(NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]1CCC(=O)O | 2,009,829,106 | [C][C][C][Branch1][Ring1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][C][C][=Branch1][C][=O][O] |
CCN[C@H](CCNC(=O)OC(C)(C)C)c1ccc(C2CCCC2)cc1 | 2,031,750,339 | [C][C][N][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O] |
CCn1ccc([C@@H](N)[C@H](O)C2CCCCC2)n1 | 2,248,887,402 | [C][C][N][C][=C][C][Branch1][P][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][#C] |
NCc1c(-c2c[nH]cn2)[nH]c2ccncc12 | 84,301,757 | [N][C][C][=C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][NH1][C][=C][C][=N][C][=C][Ring1][=C][Ring1][=Branch1] |
NC[C@H]1C[C@@H]1COCCn1cc(Cl)cn1 | 1,962,180,330 | [N][C][C@H1][C][C@@H1][Ring1][Ring1][C][O][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] |
O=C1CC2(CCC2)CN1C[C@@H]1C[C@H]2CC[C@H]1O2 | 2,003,997,653 | [O][=C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][N][Ring1][Branch2][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
Cc1ccc([C@H](C)C(=O)N[C@H](CNC(=O)C(C)(F)F)CC(C)C)o1 | 1,399,458,097 | [C][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] |
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(=O)N(CCCO)Cc1ccccc1 | 784,470,050 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(O)[C@H]1C[C@H]2CC[C@H]1N2Cc1cccc(O)c1 | 250,056,183 | [O][=C][Branch1][C][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
O[C@H]([C@H]1[C@H]2CCC[C@H]21)[C@H]1CNCC1(F)F | 1,960,916,440 | [O][C@H1][Branch1][O][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C@H1][C][N][C][C][Ring1][Branch1][Branch1][C][F][F] |
CN1C[C@@H](NCC2=CCCCC2)CCC1=O | 1,967,453,451 | [C][N][C][C@@H1][Branch1][O][N][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][=C][=O] |
CCCCC1(C(=O)NCC2(O)CN(Cc3ccc(C)cc3C)C2)CC1 | 1,402,352,648 | [C][C][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1] |
C[C@H]1CN(CCO)[C@H](C)CN1C(=O)c1ccc2c(c1)[C@H](CNC(=O)OC(C)(C)C)CCC2 | 1,626,823,529 | [C][C@H1][C][N][Branch1][Ring2][C][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] |
CCOC(=O)CNC(=O)C1CCN(Cn2nc(-c3ccccc3OC)n(C)c2=S)CC1 | 771,864,605 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][Ring1][=C][=S][C][C][Ring2][Ring1][=Branch1] |
O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1csc(-c2ccccc2Cl)n1 | 524,291,793 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N] |
CSC[C@H]1C[C@@H](NC[C@@H](CN)C(C)C)C1 | 1,961,352,080 | [C][S][C][C@H1][C][C@@H1][Branch1][=N][N][C][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][Ring1][N] |
CC[C@@H](NS(=O)(=O)CBr)C(C)(C)O | 378,868,859 | [C][C][C@@H1][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Br][C][Branch1][C][C][Branch1][C][C][O] |
CCc1ccsc1C(=O)NC[C@@H](C)CNC(=O)C1(CF)CCC1 | 1,431,030,236 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1] |
C[C@@H]1CC[C@@H](N2CCC[C@]23CCOC3)CC1=O | 2,006,946,417 | [C][C@@H1][C][C][C@@H1][Branch1][=C][N][C][C][C][C@][Ring1][Branch1][C][C][O][C][Ring1][Branch1][C][C][Ring1][#C][=O] |
O=C1Cc2cccc(C(=O)N3CC[C@]4(C3)CN(C(=O)c3[nH]nc5ncccc35)CCO4)c2N1 | 1,782,408,400 | [O][=C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][NH1][N][=C][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][C][=C][Ring2][Ring1][=N][N][Ring2][Ring1][S] |
C[C@H](CN)N1CCC[C@]2(C(=O)O)CCC[C@@H]12 | 1,984,558,973 | [C][C@H1][Branch1][Ring1][C][N][N][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@@H1][Ring1][N][Ring1][Branch2] |
C[C@]1(C2CC2)OC[C@H](CCC(=O)O)O1 | 258,718,405 | [C][C@][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][O][Ring1][=N] |
CCCC[C@H](O)CCC(=O)N1CCOC[C@H]1c1ccc(COC)o1 | 1,419,911,965 | [C][C][C][C][C@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][C][O][C][O][Ring1][Branch2] |
COC(=O)CC(C)(C)CNC(=O)CCOc1ccc(F)c(Cl)c1 | 1,413,583,533 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CCCn1cc(-c2cnc(CN)s2)cn1 | 379,793,910 | [C][C][C][N][C][=C][Branch1][N][C][=C][N][=C][Branch1][Ring1][C][N][S][Ring1][#Branch1][C][=N][Ring1][N] |
CC(C)[C@@H](C)CC(=O)NC[C@@H](C1CC1)N(C)C(=O)c1cc(F)c[nH]1 | 1,510,380,987 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1] |
CC(C)(C)C1CC(NC(=O)[C@@H](O)C2CC2)C1 | 615,351,666 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][Ring1][N] |
COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N[C@@H]1CCCN(Cc2ccccc2)C1 | 2,251,458,498 | [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
CCC(CC)(CBr)CN1CCS(=O)(=O)[C@@H](C)[C@H]1C | 2,050,908,794 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][Br][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch2][C] |
C[C@@H]1CN(Cc2ccnc(F)c2F)CCN1 | 2,244,529,253 | [C][C@@H1][C][N][Branch1][=C][C][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][N][Ring1][#C] |
CC1(C)CC(NC(=O)N[C@@H]2CCN(C(=O)Nc3ccccc3)C2)C1 | 661,137,816 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][#Branch1] |
COCCCN1C[C@H]2C[C@@H](NC(=O)C3(C(F)(F)F)CCC3)C[C@H]1C2 | 1,271,422,159 | [C][O][C][C][C][N][C][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Branch2][C][C@H1][Ring2][Ring1][C][C][Ring1][P] |
CCc1cnc(CN2CC[C@@H](NC(=O)[C@@H](CC)CC(F)(F)F)C2)o1 | 1,376,161,915 | [C][C][C][=C][N][=C][Branch2][Ring1][#C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S][O][Ring2][Ring1][=Branch1] |
CCN[C@@H](CCO)c1csnc1C | 1,931,084,759 | [C][C][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][S][N][=C][Ring1][Branch1][C] |
CC#CCN1CCC2(CC1)C[C@@H]2NC(=O)c1ccc2nncn2c1 | 1,016,872,878 | [C][C][#C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
CC[C@H](C)[C@H](CO)N[C@@H](C)C[C@H]1CCC(=O)N1 | 1,970,424,547 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][O][N][C@@H1][Branch1][C][C][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
O=C(N[C@@H](c1ccc(Cl)cc1)C(F)(F)F)N1CCC[C@H](N2CCCS2(=O)=O)C1 | 433,854,007 | [O][=C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C@H1][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Ring1][=N] |
CCCC(C)(C)CNC(=O)[C@@H](C)CCN | 258,833,771 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][N] |
O=C(N(Cc1ccccc1)C[C@@H]1CCCO1)[C@]12CCC[C@H]1CNC2 | 1,946,821,536 | [O][=C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][C@][C][C][C][C@H1][Ring1][Branch1][C][N][C][Ring1][Branch2] |
c1ccc2c(c1)C[C@H](CN1CC3(CCO3)C1)N2 | 2,004,431,103 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][#C][C][N][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Ring1][#Branch1][N][Ring1][=C] |
Cc1ccc(C(=O)c2cc(F)c(C)cc2F)c(Br)c1 | 163,632,840 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][F][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
CCn1cc(CN(C)c2nnc(COc3ccccc3F)n2C[C@@H]2CC=CCO2)cn1 | 1,295,917,290 | [C][C][N][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=C][C][C@@H1][C][C][=C][C][O][Ring1][=Branch1][C][=N][Ring2][Ring1][=N] |
CCC[C@@](C)(CNCC)CN1CC=C[C@H]1CO | 2,007,499,072 | [C][C][C][C@@][Branch1][C][C][Branch1][Branch1][C][N][C][C][C][N][C][C][=C][C@H1][Ring1][Branch1][C][O] |
COCc1cccc([C@H](O)[C@H]2NCC[C@@H]2C)c1 | 1,945,393,869 | [C][O][C][C][=C][C][=C][C][Branch1][=N][C@H1][Branch1][C][O][C@H1][N][C][C][C@@H1][Ring1][Branch1][C][=C][Ring1][=C] |
C[C@@H](CNC(=O)CS[C@@H](C)c1nc2ccccc2[nH]1)c1ncon1 | 1,456,164,129 | [C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][S][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][N][=C][O][N][=Ring1][Branch1] |
OC[C@@H]1CCN(CC[C@@H]2CCCO2)CC1(F)F | 1,942,546,067 | [O][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][Branch1][C][F][F] |
Cc1nc(CNC(=O)N[C@]2(C)CC2(C)C)no1 | 664,216,223 | [C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C][=N][O][Ring1][S] |
CCN[C@H](C)c1cc(Br)ccc1N(C)[C@H](C)C1CCC1 | 325,311,390 | [C][C][N][C@H1][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
C#CCO[C@H](C)C(=O)NC[C@H](Nc1ccnc(C)n1)C1CC1 | 1,096,728,464 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC[C@H](NCC[C@@H]1OCCC1(C)C)[C@H](C)N | 1,939,282,207 | [C][C][C@H1][Branch1][#C][N][C][C][C@@H1][O][C][C][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Branch1][C][C][N] |
CCCCOCCN1CC[C@H](N(C)C(=O)c2cc3cnccc3[nH]2)C1 | 1,269,251,480 | [C][C][C][C][O][C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][C] |
COc1cccc(C(=O)N(C)CCN(C(=O)C=C(C)C)C(C)C)c1 | 1,281,287,156 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] |
Cc1ccc(OCC[C@H]2CN(C)CCN2)nc1 | 2,023,940,307 | [C][C][=C][C][=C][Branch1][#C][O][C][C][C@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][N][=C][Ring1][S] |
O=C(Nc1cnn[nH]1)c1cccc(Cl)c1F | 763,192,302 | [O][=C][Branch1][=Branch2][N][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
COC(=O)c1csc([C@H]2C[C@]2(C)N)c1 | 1,952,997,720 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][N][=C][Ring1][#Branch2] |
Cc1[nH]c2ccc(F)cc2c1C(=O)N[C@H](CC(C)C)c1nccs1 | 62,449,429 | [C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1] |
CN(C[C@@H]1OC[C@@H]2CCC[C@H]21)C[C@@]1(C)CCN1 | 2,213,192,583 | [C][N][Branch1][=C][C][C@@H1][O][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][C@@][Branch1][C][C][C][C][N][Ring1][Branch1] |
Cn1nncc1C(=O)NCCCNc1ccc([N+](=O)[O-])cc1C#N | 1,094,388,862 | [C][N][N][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][#N] |
N[C@@H](CC(=O)N1CC[C@@H]1C(F)(F)F)C(F)F | 1,916,152,618 | [N][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][F] |
NC[C@@H]1CC12CCN(C[C@H]1[C@H]3[C@H]4C[C@@H]1C[C@H]43)CC2 | 2,070,999,540 | [N][C][C@@H1][C][C][Ring1][Ring1][C][C][N][Branch1][#C][C][C@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][Ring1][=C] |
CCn1nc(C(=O)O[C@@H]2COC[C@H]2Oc2cccc(C)c2C)cc1C | 1,848,750,345 | [C][C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1][C] |
C[C@H]1CN(C(=O)COC(C)(C)C)C[C@H]1Nc1nccnc1C#N | 1,112,309,321 | [C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
CCN(C)CC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 | 2,019,209,793 | [C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
Cc1ccc(CN[C@H]2CCCCNC2=O)nc1C | 314,835,923 | [C][C][=C][C][=C][Branch1][=N][C][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][N][=C][Ring1][S][C] |
CC[C@@](C)(N[C@H]1CCCC(C)(C)[C@@H]1O)C(N)=O | 2,020,358,086 | [C][C][C@@][Branch1][C][C][Branch1][P][N][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][O][C][Branch1][C][N][=O] |
Cc1ccc2c(c1)[C@@H](N)C[C@]1(C[C@@H]3C[C@@H](OCc4ccccc4)C[C@H]31)O2 | 2,133,966,786 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C][C@][Branch2][Ring1][#Branch1][C][C@@H1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][Ring1][#C][O][Ring2][Ring1][=Branch1] |
CCc1ocnc1CN(C)C1[C@H]2CC[C@H]1CNC2 | 2,042,264,229 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][Branch1][C][N][C][Ring1][#Branch1] |
CC[C@H](C)S(=O)(=O)[C@H](CN)c1ccsc1 | 722,423,496 | [C][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][Ring1][C][N][C][C][=C][S][C][=Ring1][Branch1] |
CCc1cc(C(=O)N2CC[C@@H](CCNCC=C(Cl)Cl)C2)n[nH]1 | 1,501,536,810 | [C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][O][C][C][N][C][C][=C][Branch1][C][Cl][Cl][C][Ring1][=N][=N][NH1][Ring2][Ring1][Ring2] |
COC[C@H]1C[C@H](N[C@@H]2CC[C@H](C)OC2)C1 | 1,959,490,218 | [C][O][C][C@H1][C][C@H1][Branch1][=N][N][C@@H1][C][C][C@H1][Branch1][C][C][O][C][Ring1][#Branch1][C][Ring1][N] |
Cc1cnc(CCOC(C)C)nc1CO | 395,454,371 | [C][C][=C][N][=C][Branch1][=Branch2][C][C][O][C][Branch1][C][C][C][N][=C][Ring1][N][C][O] |
COCC[C@H](N)COc1cc(C)cc(Cl)n1 | 1,986,578,856 | [C][O][C][C][C@H1][Branch1][C][N][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Cl][=N][Ring1][Branch2] |
CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)NCCc2ccccc2O)cc1 | 1,631,536,110 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][O] |
Cc1cnn(C)c1[C@H](O)C(C)(C)[C@H](N)C1CC1 | 2,009,340,595 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][C][Ring1][Ring1] |
C[C@H]1C[C@@H](C)[C@]1(OCCC(=O)O)c1c(Br)cnn1C | 2,338,540,809 | [C][C@H1][C][C@@H1][Branch1][C][C][C@][Ring1][Branch1][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C] |
CCCC[C@H](O)CN1C[C@@H]2CC[C@@]2(CNC(=O)OC(C)(C)C)C1 | 1,993,494,778 | [C][C][C][C][C@H1][Branch1][C][O][C][N][C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
CC(C)SCCNC/C=C/C(=O)O | 308,158,044 | [C][C][Branch1][C][C][S][C][C][N][C][/C][=C][/C][=Branch1][C][=O][O] |
CC(C)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@](C)(O)C2CC2)CC1 | 1,723,457,480 | [C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][O] |
CC[C@@H](C[C@@H](C)O)Nc1cnsn1 | 1,882,632,941 | [C][C][C@@H1][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][N][C][C][=N][S][N][=Ring1][Branch1] |
CN(CCNC(=O)CC1CCOCC1)CC[C@@H]1CCCC1(F)F | 1,492,218,681 | [C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)[C@@H]1N[C@H]1CCCCNCC1 | 2,250,527,794 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=C][N][C@H1][C][C][C][C][N][C][C][Ring1][Branch2] |
CN(C[C@@H]1C[C@H](N)[C@H]2C[C@@H]21)C1(C(F)(F)F)CC1 | 1,906,577,562 | [C][N][Branch1][#C][C][C@@H1][C][C@H1][Branch1][C][N][C@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1] |
Cc1cncc(CCC(=O)N2CC3(CCCN3C(=O)C(F)(F)C(F)(F)C(=O)O)C2)c1 | 1,841,826,334 | [C][C][=C][N][=C][C][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N] |
C[C@@H]1CCNCCN1C(=O)C[C@]12CCC[C@H]1C2 | 1,971,386,020 | [C][C@@H1][C][C][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CC1(N)CN(Cc2sc(Cl)cc2I)C1 | 1,889,546,637 | [C][C][Branch1][C][N][C][N][Branch1][=N][C][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][I][C][Ring1][=N] |
C1C[C@@H]2CCO[C@]2(CN2CC(C3CNC3)C2)C1 | 2,019,905,614 | [C][C][C@@H1][C][C][O][C@][Ring1][Branch1][Branch1][S][C][N][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][Ring1][Branch2][C][Ring1][P] |