smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1cccc(C[C@H]2OCC[C@@H]2O)c1 | 1,952,102,983 | [C][O][C][=C][C][=C][C][Branch1][#Branch2][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][O][=C][Ring1][=N] |
CC(=O)N1CCC(Cn2c(C(=O)Nc3ccc(C)c(C)c3)nnc2N2CCO[C@H](C#N)C2)CC1 | 1,749,807,950 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][O][C][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][N][=C][Ring1][S][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][C][C][Ring2][Ring1][#C] |
O=C1CCC(=O)N(c2ccc(C(=O)N[C@@H]3CCc4cc(Br)ccc43)cc2)N1 | 620,009,498 | [O][=C][C][C][C][=Branch1][C][=O][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch2] |
Cn1nccc1C1=CCN(C(=O)CSCc2nc(O)c3c4c(sc3n2)CCC4)CC1 | 560,722,597 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][S][C][C][=N][C][Branch1][C][O][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Branch2] |
CC1=CC[C@](C)(C(=O)NC[C@H](C)NCc2cn(C(C)(C)C)nn2)CC1 | 1,774,048,265 | [C][C][=C][C][C@][Branch1][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][=Branch2][C][C][Ring2][Ring1][Branch2] |
CC(C)CC1(CC(C)C)NC(=O)CC1=O | 709,317,560 | [C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Ring1][#Branch2][=O] |
COC1CC(C[C@H](NN)[C@@H](OC)C2CC2)C1 | 704,241,386 | [C][O][C][C][C][Branch1][P][C][C@H1][Branch1][Ring1][N][N][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][C][Ring1][=C] |
CC[C@@H](CC(=O)O)n1nnnc1-c1csc(Br)c1 | 233,872,910 | [C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][N][=N][N][=C][Ring1][Branch1][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1] |
CCC[C@H](C(=O)NC[C@H]1C[C@H]1CC)C(N)=S | 387,982,779 | [C][C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Branch1][C][N][=S] |
CCCN[C@H](c1c(Br)ncn1C)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCO1 | 2,337,302,661 | [C][C][C][N][C@H1][Branch1][N][C][=C][Branch1][C][Br][N][=C][N][Ring1][=Branch1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@H](CNC(=O)c1cc(-n2cccc2)ccn1)N(C)C/C=C\Cl | 1,409,747,345 | [C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=N][Ring1][O][N][Branch1][C][C][C][/C][=C][\Cl] |
C[C@]1(C(=O)N2CCC[C@@H]2CNCC(N)=O)CCCS1(=O)=O | 1,405,598,219 | [C][C@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][Branch1][C][N][=O][C][C][C][S][Ring2][Ring1][C][=Branch1][C][=O][=O] |
CC[C@H](C)[C@H](C)C(=O)NCCNC(=O)c1cc(F)c(C)cc1F | 1,686,708,359 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][F] |
C[C@@H](CCO)CN[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)OC(C)(C)C)C1 | 1,935,717,582 | [C][C@@H1][Branch1][Ring2][C][C][O][C][N][C@@H1][C][C][C@@H1][C@@H1][Branch2][Ring1][Ring1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
Cc1nnc(N2CCOC[C@H]2C)n1Cc1cccc(C(C)(F)F)c1 | 1,460,428,146 | [C][C][=N][N][=C][Branch1][#Branch2][N][C][C][O][C][C@H1][Ring1][=Branch1][C][N][Ring1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][=C][Ring1][#Branch2] |
CO[C@H]1C[C@@H](CCNCC2(C)CCNCC2)C1 | 2,002,640,904 | [C][O][C@H1][C][C@@H1][Branch1][S][C][C][N][C][C][Branch1][C][C][C][C][N][C][C][Ring1][#Branch1][C][Ring1][#C] |
CC[C@@H](C(=O)OC)[C@H](O)c1cncc(OC)c1 | 700,022,380 | [C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
O=C(N[C@H]1CCC[C@@H]1CNCCc1ccns1)c1cccs1 | 1,482,669,720 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][=C][C][=N][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] |
CC1(C)CN(CC(=O)NCC#N)CC[C@@H]1NC(=O)c1ccncc1 | 1,755,136,188 | [C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][#N][C][C][C@@H1][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] |
COCCOCC(=O)NNC(=O)C1(C(F)(F)F)CCC1 | 869,905,773 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Branch2] |
C#CCNC(=O)COC(=O)[C@@H](CCSC)NC(=O)c1ccco1 | 19,043,385 | [C][#C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
COc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)c3nc(OC)ccc3[N+](=O)[O-])C2)c1 | 1,843,586,377 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#C] |
CO[C@@H](C)CCC(=O)NC[C@@H]1CCCCN1C(=O)C#CC1CC1 | 1,082,064,863 | [C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] |
Cc1cc([C@@]2(O)CCN(C(C)C)C2)nn1C | 1,995,312,004 | [C][C][=C][C][Branch2][Ring1][C][C@@][Branch1][C][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=N][N][Ring1][=C][C] |
CN(C)C[C@H]1C=CCN1CCC[C@H]1CCCN1 | 2,216,680,491 | [C][N][Branch1][C][C][C][C@H1][C][=C][C][N][Ring1][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1] |
Cc1cnnc([C@H](N)[C@@]2(O)C=CC[C@H](C)C2)c1 | 2,250,944,852 | [C][C][=C][N][=N][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C@@][Branch1][C][O][C][=C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][S] |
C[C@@H](OC(=O)C1SCCS1)C(=O)NC1(C#N)CCC1 | 787,767,740 | [C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][S][C][C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] |
CCn1cccc1C(=O)N1CC[C@](C)(CNCCOC2CCC2)C1 | 1,699,856,477 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][N][C][N][C][C][O][C][C][C][C][Ring1][Ring2][C][Ring1][#C] |
O=C(NCc1ccc(CCNC[C@@H]2CCOC2)cc1)[C@@H]1CC=CCC1 | 1,267,094,983 | [O][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][C][N][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][#C][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
C[C@@H]1CC[C@@H](NC(=O)c2ccncc2)CN1c1cnc(C#N)cn1 | 1,039,688,001 | [C][C@@H1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][Ring1][#C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
C[C@@H]1CC[C@@H](CO)CN1c1nccnc1F | 708,453,645 | [C][C@@H1][C][C][C@@H1][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][F] |
CCCc1nsc([C@@]2(O)C[C@H](C)N(C)C2)n1 | 1,978,094,789 | [C][C][C][C][=N][S][C][Branch1][P][C@@][Branch1][C][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][=N] |
CC(C)(C)OC(=O)N[C@@H](C(=O)N=c1[nH][nH]c2ccccc12)C1(C)CC1 | 1,964,841,346 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC(=O)N1CCN(CCn2c(-c3cccn3C)nnc2N(C)CCC2CCOCC2)CC1 | 1,508,279,423 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] |
Cc1nc(-c2cccc(Cl)c2Br)nc(Cl)c1F | 719,682,826 | [C][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][=N][C][Branch1][C][Cl][=C][Ring1][#C][F] |
C[C@H](NC(=O)[C@@H](C)C(N)=S)C1CCC1 | 124,187,177 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][N][=S][C][C][C][C][Ring1][Ring2] |
C/C(=C\C(=O)N1CCC[C@H](C)[C@@H]1CCNC(=O)c1cnco1)C1CC1 | 1,684,605,982 | [C][/C][=Branch2][Ring1][#C][=C][\C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] |
Cc1ccccc1[C@@H](CO)N(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 | 1,303,678,788 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Ring1][S] |
C[C@H]1C[C@H](CN=c2cc[nH]c(C#N)n2)CN1C(=O)c1ccc(C#N)[nH]1 | 1,068,316,985 | [C][C@H1][C][C@H1][Branch1][#C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1] |
C=C1c2ccccc2C(=O)N1CCC(=O)Nc1c[nH]nc1C#N | 1,461,830,889 | [C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C][#N] |
CN[C@@H]1CCCC[C@H]1N(C)C[C@]12C[C@H](CO1)C2 | 1,911,304,265 | [C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1] |
COCCC1(Cn2c(Cc3ccsc3)nnc2N2CCN(C(C)=O)CC2)CCCC1 | 1,712,340,461 | [C][O][C][C][C][Branch2][Ring2][C][C][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][C][C][C][Ring2][Ring1][#Branch2] |
COc1ncc(F)cc1[C@H](NN)C(C)(C)C | 2,246,035,371 | [C][O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][N][N][C][Branch1][C][C][Branch1][C][C][C] |
O=C(Nc1ccc2nc(Cl)sc2c1)[C@@H](O)C1CCOCC1 | 912,129,166 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][N][=C][Branch1][C][Cl][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] |
C#CCCN[C@@H]1C[C@@H](NC(=O)c2cn(C)nc2OC)C12CCC2 | 1,203,247,621 | [C][#C][C][C][N][C@@H1][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][O][C][C][Ring1][#C][C][C][C][Ring1][Ring2] |
Cc1nn(C)cc1[C@@H](C)N1CCC[C@@](C)(N)C1 | 1,940,604,359 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][Ring1][Branch2] |
CCc1cnc([C@H](O)c2cnc3n2CCC3)s1 | 717,982,591 | [C][C][C][=C][N][=C][Branch1][P][C@H1][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][S][Ring1][#C] |
C#CCCN1C[C@@H]2C[C@H]1CN2C(=O)COc1cccc(F)c1 | 1,032,780,596 | [C][#C][C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
C[C@H]1[C@@H](C)[C@H](N(C)[C@@H]2CN[C@H](C)C2)CCN1C | 2,018,148,768 | [C][C@H1][C@@H1][Branch1][C][C][C@H1][Branch1][#C][N][Branch1][C][C][C@@H1][C][N][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][N][Ring1][#C][C] |
N#Cc1ccc(N2CCC(CCNC(=O)Cn3cnnn3)CC2)nc1 | 1,103,673,472 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][P][N][=C][Ring2][Ring1][#Branch1] |
CC[C@H](N[C@H]1CCS(=O)(=O)C1)C(F)(F)F | 389,877,114 | [C][C][C@H1][Branch1][#C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
COc1cc(OC)cc([C@H](O)[C@@]2(C)C=CCN2)c1 | 2,221,396,564 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][#C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][=C][Ring1][S] |
CN[C@@H](CO)[C@H](C)Oc1cc(F)ccc1C | 699,169,222 | [C][N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] |
OC[C@@H](O)[C@@H]1CCN1c1cccc(C2CCC2)c1 | 2,258,326,381 | [O][C][C@@H1][Branch1][C][O][C@@H1][C][C][N][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][Ring1][#Branch2] |
C#CCN1C[C@@H]2CN(C(=O)C(C)(C)[C@H]3CCCCO3)C[C@]2(C)C1 | 1,091,676,229 | [C][#C][C][N][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C@][Ring1][S][Branch1][C][C][C][Ring2][Ring1][Ring2] |
CC[C@@H]1COC[C@@H]1N(C)C1(CN)CC(CF)C1 | 2,006,400,965 | [C][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][Branch1][Ring1][C][N][C][C][Branch1][Ring1][C][F][C][Ring1][Branch2] |
O=C(O)[C@]12C[C@H](CCN1C1C[C@H]3C[C@@H]3C1)C2 | 1,989,643,559 | [O][=C][Branch1][C][O][C@][C][C@H1][Branch1][S][C][C][N][Ring1][=Branch1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][=N] |
CC(C)[C@@]1(C)CCN1S(=O)(=O)c1ccc(Br)cc1N | 2,134,699,289 | [C][C][Branch1][C][C][C@@][Branch1][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N] |
N#CCN1CC[C@H](N2CCN(C(=O)[C@@]34CCCC[C@@H]3C4)CC2)C1 | 1,046,059,652 | [N][#C][C][N][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
Cc1cnoc1C(=O)N1CC[C@]2(C1)CN(C(=O)c1c(-c3ccncn3)noc1C)CCO2 | 1,779,937,053 | [C][C][C][=N][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][C][O][Ring2][Ring1][Branch1] |
COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OC[C@H](O)c1cccc(F)c1 | 917,002,017 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
COc1ccccc1[C@H](O)C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CCO2 | 1,141,573,595 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#C] |
C[C@@H]1CCO[C@@H]1CCN1CCOCC[C@H]1C | 1,966,302,228 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][N][C][C][O][C][C][C@H1][Ring1][#Branch1][C] |
CC(F)(F)[C@@H]1CNC[C@@H](NS(=O)(=O)N2CCOCC2)C1 | 2,171,084,724 | [C][C][Branch1][C][F][Branch1][C][F][C@@H1][C][N][C][C@@H1][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S] |
CC(C)CC[C@@H](O)C(=O)c1cnn(C)c1 | 1,929,210,360 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@@]1(C)CCC[C@H]1[C@H](O)c1cnc2n1CCC2 | 1,942,969,400 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] |
CC(C)OC[C@@H]1CN(Cc2ccn(-c3ccc(F)cc3)n2)CCO1 | 372,124,137 | [C][C][Branch1][C][C][O][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][C][O][Ring2][Ring1][Ring1] |
CCCCC(=O)N1CCC2(CC1)CCN(C(=O)c1ccc(F)nc1)C2 | 1,704,753,058 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][Ring1][S] |
CC1(C)C(=O)N(C[C@@H]2C[C@@H]2CN)c2ccccc21 | 2,053,942,091 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] |
CCN(C[C@]12CNC[C@]1(C)C2)[C@H](C)CN(C)C | 2,001,071,129 | [C][C][N][Branch1][#C][C][C@][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][#Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C] |
COc1cc(C)c(N)cc1S(=O)(=O)N[C@H]1COC[C@@H]1N | 2,191,694,426 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][N] |
CC[C@](C)(Nc1cn[nH]c(=NC)c1)C1CC1 | 1,987,540,635 | [C][C][C@][Branch1][C][C][Branch1][=C][N][C][C][=N][NH1][C][=Branch1][Ring1][=N][C][C][=Ring1][Branch2][C][C][C][Ring1][Ring1] |
C[C@@H](C1CC1)N1CCSC[C@H]1CC(=O)O | 251,605,419 | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][S][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O] |
C[C@@H]1CCO[C@@H]1CCNCC(C)(C)N | 1,918,049,333 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][N] |
CCc1ncoc1C(=O)NCC[C@@H]1CCN(Cc2cc(C)ns2)C1 | 1,420,873,834 | [C][C][C][N][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][N][C][C][=C][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][Ring1][N] |
Cc1cccc2c1O[C@@H](C(=O)NCCCNC(=O)CCC1(C)CC1)C2 | 1,687,086,241 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][Ring2] |
CC(C)CCCC(=O)N[C@H](C)CNC(=O)c1ccc2cccnc2n1 | 1,389,290,318 | [C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
C#CCN[C@@H]1CCC[C@H](NC(=O)c2c[nH]nc2C(C)(C)C)C1 | 981,449,382 | [C][#C][C][N][C@@H1][C][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
O=C1CC2(CC2)C(=O)N1[C@@H]1C[C@H]2CC[C@]1(CO)C2 | 2,308,820,623 | [O][=C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][Branch2][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch1] |
NC[C@H]1C[C@@]2(CCN2C(=O)C[C@@]23CCC[C@H]2C3)C1 | 2,061,785,429 | [N][C][C@H1][C][C@@][Branch2][Ring1][Branch1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][Ring1][S] |
Cn1nc(I)cc1[C@H](O)[C@H]1CCCC[C@H]1F | 1,899,714,471 | [C][N][N][=C][Branch1][C][I][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][F] |
CC(C)=C(F)C(=O)N[C@H](C)CCNC(=O)c1cc(F)ccc1F | 1,355,184,519 | [C][C][Branch1][C][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
CCC(CC)N[C@H](C(=O)O)c1ccnn1C | 402,269,621 | [C][C][C][Branch1][Ring1][C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=N][N][Ring1][Branch1][C] |
O[C@H](Cc1ccc(Cl)cc1Br)C[C@@H]1CC[C@H]1C1CC1 | 2,342,204,101 | [O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N[C@]1(CO)CCCN(C(=O)c2cccc(OCc3cccnc3)c2)C1 | 1,653,033,093 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch2] |
CCS(=O)(=O)N1C[C@@H](OC(=O)C2CC3(COC3)C2)CO1 | 1,856,468,707 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1][C][O][Ring1][#C] |
CN(CCCNC(=O)[C@@H]1CCC1(F)F)Cc1nc2c(o1)CCCC2 | 1,479,778,474 | [C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][C][=N][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
NCCCC(=O)CC1C[C@@H]2[C@@H](C1)C2(F)F | 1,960,009,603 | [N][C][C][C][C][=Branch1][C][=O][C][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CCN(C(=O)Cc1cccc(C)c1Cl)[C@H](C)CNC(=O)C(F)F | 1,406,033,615 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F] |
CCS(=O)(=O)C[C@H](C)N(C)C(=O)NCCNS(=O)(=O)c1ccc(F)cc1Cl | 558,957,774 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] |
CCN(CCCN)c1nnc(C2CC2)o1 | 1,930,577,530 | [C][C][N][Branch1][Branch1][C][C][C][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] |
C[C@@H](CCC(F)F)N(C)C[C@H](O)CF | 1,885,008,987 | [C][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][F][F][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][F] |
C[C@H]1CC=CC[C@@H]1C(=O)Nc1cnc(I)cn1 | 1,941,766,507 | [C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][I][C][=N][Ring1][#Branch1] |
Cc1ccc(CCN[C@@H](C)[C@H](C)NC(=O)CCc2ccon2)cc1 | 1,485,174,837 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
OCC1(N(Cc2ccccc2)c2ccc(CNC3CC3)cc2F)CCC1 | 1,915,763,607 | [O][C][C][Branch2][Ring1][#C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][=C][Ring1][O][F][C][C][C][Ring2][Ring1][Branch2] |
CC(C)(C)OC(=O)CN[C@H]1C[C@]1(C)C(F)F | 1,983,689,252 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][F][F] |
Cc1nc2ccccc2n1Cc1cc(NC(=O)c2ccc(-n3ccnc3)cc2)ccc1Cl | 518,413,222 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][Cl] |
CC(C)[C@@H](C)C(=O)NCC[C@@H]1CN(C(=O)C2=COCCC2)C[C@H]1C | 1,384,889,717 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][O][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=N][C] |
CCn1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2ccnc(OC)c2F)cc1C | 1,795,911,143 | [C][C][N][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][N][C] |
C[C@@H]1C(=O)NCCN1C(=O)NC[C@@H](c1cnn(C)c1)N(C)C | 118,088,367 | [C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Branch1][C][C][C] |