smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1ccc(S(=O)(=O)NCCC(=O)NCC(C)(C)C2(O)CCCC2)cc1OC | 1,142,259,608 | [C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][O][C] |
CC(=O)N1CC[C@@H](NC(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)c2ccccc21 | 536,430,689 | [C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C] |
CC[C@H](C)CCC(=O)N1CCCC2(C1)CN(C(=O)[C@H]1CC1(F)F)C2 | 1,404,763,019 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][N] |
CC(C)CN(CCO)C(=O)[C@H]1C[C@H]1C1CC1 | 1,939,259,190 | [C][C][Branch1][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CC(C)=CC(=O)N[C@H]1CC[C@@H](C)N(C(=O)CCCn2cccc2)C1 | 1,288,453,161 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][P] |
Cn1c(=O)c2c(ncn2CCC(=O)N[C@@H]2CC[C@@H](c3cccc(Cl)c3)C2)n(C)c1=O | 1,276,264,138 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][N][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][N][=O] |
C=C/C=C/CC(=O)NCc1ccnc(C)n1 | 1,291,840,540 | [C][=C][/C][=C][/C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CC[C@@H]1[C@@H](O)C(=O)CCCC(F)(F)F | 1,919,373,410 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
N#Cc1c(F)cccc1N1CC[C@H](NC(=O)Cn2cncn2)[C@H](O)C1 | 1,051,688,438 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C@H1][Branch1][C][O][C][Ring1][S] |
CC=CC=CC(=O)N1C[C@]2(CO)C[C@@]2(C)C1 | 1,978,985,368 | [C][C][=C][C][=C][C][=Branch1][C][=O][N][C][C@][Branch1][Ring1][C][O][C][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2] |
CO[C@H]1[C@@H](NCC=CC(=O)O)CC12CCC2 | 1,995,129,231 | [C][O][C@H1][C@@H1][Branch1][#Branch2][N][C][C][=C][C][=Branch1][C][=O][O][C][C][Ring1][O][C][C][C][Ring1][Ring2] |
COc1[nH]c(=NCC[C@@H]2[C@@H](C)[C@H]2C)ccc1N | 2,251,056,626 | [C][O][C][NH1][C][=Branch1][=N][=N][C][C][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C][=C][C][=Ring1][=C][N] |
NCC[C@@H]1CC[C@H]2N=NN(C3CC3)[C@H]2C1 | 253,618,580 | [N][C][C][C@@H1][C][C][C@H1][N][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][Branch2][C][Ring1][N] |
O=C(CN1CCOCC1)N1CC[C@H]2CO[C@@H](CNC(=O)C3(c4ccccc4F)CC3)[C@H]2C1 | 1,792,191,662 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
C[C@@H](CCNCc1ccc(F)cc1)NC(=O)[C@H](C)Oc1cccnc1 | 1,320,541,972 | [C][C@@H1][Branch1][S][C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@]1(O)CCCN(Cc2cccc(C=O)c2)C1 | 2,016,291,389 | [C][C@][Branch1][C][O][C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][C][Ring1][S] |
CN1CCC(N(CCC(C)(C)C(F)(F)F)Cc2ccccc2)CC1 | 1,995,816,040 | [C][N][C][C][C][Branch2][Ring1][#C][N][Branch2][Ring1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
CN(C[C@@H]1C[C@@H]1CO)C[C@H]1CC1(F)F | 1,878,176,503 | [C][N][Branch1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
C=CCCC1(C(=O)NC[C@@H]2CCn3ncc(C(N)=O)c3C2)CC1 | 342,620,807 | [C][=C][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][Ring1][N][C][C][Ring2][Ring1][Ring1] |
CC#CCCCC(=O)NC[C@]1(O)CCN(C(=O)c2ccc(O)nn2)C1 | 1,040,606,431 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][Ring1][#C] |
CCCN[C@@H](Cc1ccc(Br)cc1Cl)c1ccco1 | 168,470,614 | [C][C][C][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][O][Ring1][Branch1] |
CCn1nncc1[C@@H]1CC[C@@H]1CNC(C)C | 300,824,497 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][Branch1][C][C][C] |
CC[C@H](N=[S@](N)(=O)N(C)C)[C@H]1C[C@H]1C | 1,933,463,437 | [C][C][C@H1][Branch1][=C][N][=S@][Branch1][C][N][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C] |
CCCc1nc(C(=O)NCCC[C@@H](C)NC(=O)CC(F)(F)F)co1 | 1,718,379,807 | [C][C][C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][=C][O][Ring2][Ring1][Branch1] |
C[C@@H](NCc1nncs1)[C@@H](C)NC(=O)CCn1cnnn1 | 1,393,986,661 | [C][C@@H1][Branch1][#Branch2][N][C][C][=N][N][=C][S][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1] |
CC(C)[C@@H]1C[C@H]1NC(=O)c1cncc(C=O)c1 | 822,442,586 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2] |
CCN[C@H]1CCC[C@H]1OC[C@@]12CCOC[C@@H]1C2 | 2,297,934,100 | [C][C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C@@][C][C][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
C=CC(C)(C)CC(=O)N1C[C@H](O)[C@@H](N(C)C(=O)c2cnn(C)c2C)C1 | 1,048,238,104 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][P] |
CCNC(=O)C[C@H]1CCCCN1Cc1nc(-c2ccccc2C)no1 | 671,248,776 | [C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring1][N] |
COc1cc(C(=N)NOCC(=O)N[C@H](C)Cc2c(F)cccc2F)ccc1OC(F)F | 742,352,552 | [C][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=N][N][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][F][F] |
COC(C)(C)C[C@H](N)CNCC1CC1 | 690,760,149 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][N][C][C][C][C][Ring1][Ring1] |
CC[C@H]1CCOCC[C@H]1Nc1ccc(Br)c(F)c1C | 2,109,047,316 | [C][C][C@H1][C][C][O][C][C][C@H1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C] |
CCCN[C@@H](c1c(Br)cc(C)c(F)c1C)[C@@H]1C[C@@H]1F | 2,333,993,928 | [C][C][C][N][C@@H1][Branch2][Ring1][Ring1][C][=C][Branch1][C][Br][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][F] |
CO[C@H](C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1)C1CC1 | 795,827,531 | [C][O][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CCN(CCNC[C@@H]1C[C@@]12CCOC2)C(=O)c1ccc(CF)cc1 | 1,273,772,552 | [C][C][N][Branch1][S][C][C][N][C][C@@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][F][C][=C][Ring1][Branch2] |
N[C@H](C[C@H]1CC1(F)F)[C@@H]1CCn2ncnc2C1 | 2,000,940,365 | [N][C@H1][Branch1][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C@@H1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
C=C(Cl)C(=O)N(Cc1ccnn1C)C1CC1 | 1,980,758,090 | [C][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] |
CN(C(=O)C[C@]12CCC[C@@H]1C2)[C@@H]1CCC[C@@H]1O | 2,010,968,955 | [C][N][Branch1][S][C][=Branch1][C][=O][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O] |
C=CCCN1C[C@H](O)[C@H](CNC(=O)c2c(F)ccc(C)c2F)C1 | 958,378,145 | [C][=C][C][C][N][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][F][C][Ring2][Ring1][Ring1] |
CC(C)N1CCN(C2CCN(c3nnc(-c4ccccc4)n3CCC(C)(C)O)CC2)CC1 | 1,541,629,859 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][Branch2][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N] |
FC1(F)[C@@H]2CC[C@H](N3CC[C@@H]4CCN[C@H]4C3)[C@@H]21 | 2,216,639,473 | [F][C][Branch1][C][F][C@@H1][C][C][C@H1][Branch1][=C][N][C][C][C@@H1][C][C][N][C@H1][Ring1][Branch1][C][Ring1][=Branch2][C@@H1][Ring1][=C][Ring1][S] |
CCS(=O)(=O)Cc1[nH][nH]c(=N)c1-c1cccc(Cl)c1Cl | 2,235,753,258 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][NH1][NH1][C][=Branch1][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] |
CO[C@](C)(COc1cc(F)ccc1Br)c1ccccc1 | 385,290,600 | [C][O][C@][Branch1][C][C][Branch1][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(C[C@@H]1CCCN(c2nnc(-c3cccnc3)n2CCC2(O)CCC2)C1)S(C)(=O)=O | 1,517,227,616 | [C][N][Branch2][Ring2][#Branch2][C][C@@H1][C][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] |
C[C@@H](CNC(=O)c1cc(F)ccc1F)N(C)C(=O)[C@H]1CC=CCC1 | 1,486,898,880 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)NCCOCC2CCC2)c1 | 558,646,104 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][Ring1][Ring2][=C][Ring1][P] |
CN(c1ccc(C#N)nc1)[C@@H]1CCN(C(=O)Cc2ccc[nH]2)C1 | 1,056,930,036 | [C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=N] |
CO[C@H]1C[C@@H](OC)CN(C(=O)c2csc(C)c2Br)C1 | 2,343,461,974 | [C][O][C@H1][C][C@@H1][Branch1][Ring1][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][Br][C][Ring1][P] |
C[C@H](CN)c1noc([C@]23CCCC[C@@H]2C3)n1 | 693,204,269 | [C][C@H1][Branch1][Ring1][C][N][C][=N][O][C][Branch1][N][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][=N][Ring1][N] |
C=C1CC(C)(C(=O)N2C[C@H]3CC[C@H]2CN3CC(=O)N(C)C)C1 | 971,790,265 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
COc1cccc(/C=C/C(=O)N2CCO[C@@]3(COCCN(C(=O)CC4(O)CCC4)C3)C2)c1 | 1,839,996,778 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][/C][=C][/C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=Branch2][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] |
O=C(c1ccc(F)cc1C(F)(F)F)N1CC(S(=O)(=O)N2CCc3ccccc32)C1 | 500,966,557 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][S] |
CN(C[C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)C(=O)c1cc(N)c[nH]1 | 2,071,031,598 | [C][N][Branch1][#C][C][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][NH1][Ring1][=Branch1] |
CCOC(=O)[C@](CN(Cc1ccccc1)C[C@H]1CCCO1)(NC)C1(Br)CC1 | 2,206,616,509 | [C][C][O][C][=Branch1][C][=O][C@][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][Branch1][Ring1][N][C][C][Branch1][C][Br][C][C][Ring1][Ring2] |
NC1(Cc2cn(-c3cncc(F)c3)nn2)CCC1 | 1,972,626,737 | [N][C][Branch2][Ring1][=Branch1][C][C][=C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=N][Ring1][N][C][C][C][Ring1][P] |
CNc1cncc(OC[C@H]2CNCC23CCC3)n1 | 2,219,200,541 | [C][N][C][=C][N][=C][C][Branch1][#C][O][C][C@H1][C][N][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2][=N][Ring1][S] |
C[C@@H]1CNCC[C@H]1CN(C)Cc1cccnn1 | 700,719,316 | [C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][N][=N][Ring1][=Branch1] |
CC/C=C/CCN[C@@H]1C[C@H](C)N(C(=O)c2ccc3nccn3c2)C1 | 1,278,411,742 | [C][C][/C][=C][/C][C][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][P] |
N#Cc1ccc2c(c1)CCCC2=NNC(=O)C(N)=O | 743,420,893 | [N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][C][N][=O] |
COC[C@@H](C)C(=O)NC[C@H](NCc1cnc(C)s1)c1ccccc1 | 1,400,083,281 | [C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCCOc1ccc(C(C)(C)N)cc1 | 71,511,772 | [C][O][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=C][Ring1][#Branch2] |
CCn1ccnc1C[C@@]1(N)CCOCC[C@H]1C | 2,001,001,062 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@][Branch1][C][N][C][C][O][C][C][C@H1][Ring1][Branch2][C] |
COC(=O)CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(C)n1 | 609,835,650 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] |
C/C(=C\C(=O)N[C@@H]1CN(C(=O)CCN(C)C)C[C@H]1O)C1CC1 | 1,735,730,274 | [C][/C][=Branch2][Ring1][N][=C][\C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][C@H1][Ring1][N][O][C][C][C][Ring1][Ring1] |
CC(C)c1noc(CCCNC(=O)C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1 | 523,057,021 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][P][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][=Branch2] |
COc1ccccc1[C@@H](CNC(=O)NCc1nc(C(F)F)no1)NC(=O)OC(C)(C)C | 1,563,674,607 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][O][Ring1][Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1noc(CCCNCCN(C)C(=O)C[C@H]2CCCC[C@@H]2C)n1 | 1,691,633,943 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] |
CCOCCN1CCN(c2nnc(C3CC3)n2CC(C)C)C[C@H]1CC | 338,981,590 | [C][C][O][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][Branch1][C][C][C][C][C@H1][Ring2][Ring1][C][C][C] |
COC(C)(C)[C@H](N)CNC[C@H]1CCC(C)(C)O1 | 2,004,244,287 | [C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][N][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1] |
CCCCCCOCc1cccc(NC(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)c1 | 733,627,820 | [C][C][C][C][C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
CN(Cc1c[nH]c(=N)o1)[C@@H]1C[C@@H]2[C@@H]1[C@H]1CC[C@H]2O1 | 2,068,466,649 | [C][N][Branch1][N][C][C][=C][NH1][C][=Branch1][C][=N][O][Ring1][=Branch1][C@@H1][C][C@@H1][C@@H1][Ring1][Ring2][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
O=C(NC1(C2CC2)CCC1)[C@@H](O)C1CC1 | 925,716,394 | [O][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1] |
COc1ccc(Br)c(NC(=O)CN2CC[C@H](C)C2)c1 | 572,054,830 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][P] |
Cc1cccc(O)c1CC[C@H](O)[C@@H](C)N | 107,493,184 | [C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N] |
N[C@H]1CC[C@@H](C(=O)OCCOC(F)F)CC1 | 2,242,766,870 | [N][C@H1][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][F][F][C][C][Ring1][#C] |
Cc1nc2c(NCC[C@H](C)N(C)Cc3ccccc3)ncnc2n1C | 720,104,459 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][N][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][C] |
C[C@@H]1C[C@]1(C)NC[C@]1(C)C[C@H](N)CCO1 | 1,929,656,533 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][N][C][C@][Branch1][C][C][C][C@H1][Branch1][C][N][C][C][O][Ring1][Branch2] |
Cc1nc(C)c(C(=O)N[C@H](C)CC2CNC2)o1 | 1,946,130,777 | [C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][C][Ring1][Ring2][O][Ring1][S] |
Cc1cc(C(=O)N[C@H]2CCC[C@H](NCCOC(C)C)C2)cc(C)n1 | 1,731,688,368 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][#Branch2][N][C][C][O][C][Branch1][C][C][C][C][Ring1][=N][=C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
C/C(=C/c1cccc(Cl)c1)C(=O)O[C@H]1CCCc2oc(C)nc21 | 847,912,306 | [C][/C][=Branch1][=N][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][Ring1][#Branch2] |
CC(C)(C)[C@H](CNCCCF)NC(=O)[C@H]1CCN(c2ccccc2)C1 | 1,332,826,832 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][N][C][C][C][F][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
COC(=O)N1CCC[C@H]([C@@H](C)NC(=O)OCCC(F)(F)F)C1 | 867,126,378 | [C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C] |
CC(C)N(CCC(=O)O)CC1(N)CCCC1 | 1,902,168,815 | [C][C][Branch1][C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][N][C][C][C][C][Ring1][=Branch1] |
O=C(NC/C=C\CNCc1nsc2ccccc12)c1ccc[nH]1 | 1,268,514,931 | [O][=C][Branch2][Ring1][Branch1][N][C][/C][=C][\C][N][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][NH1][Ring1][Branch1] |
COC[C@H](C)CS(=O)(=O)NCc1ccc(Cl)cc1Cl | 354,113,904 | [C][O][C][C@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] |
O=C(NCc1ccc(CN2CCOCC2)cc1)C(=O)N1CCO[C@@H](c2cccc(O)c2)C1 | 572,125,938 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N] |
CC[C@H]1NCC[C@H]1OCCCOCC1CC1 | 2,245,140,342 | [C][C][C@H1][N][C][C][C@H1][Ring1][Branch1][O][C][C][C][O][C][C][C][C][Ring1][Ring1] |
C=CCCO[C@H](C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 69,313,751 | [C][=C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
N#C[C@H]1CSCCN1C(=O)Cc1ccc2c(c1)OCCO2 | 408,102,612 | [N][#C][C@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CCCS(=O)(=O)NC1CN(C(=O)[C@H](CN)CC2CC2)C1 | 2,165,626,395 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N] |
C[C@@H](C(=O)N[C@H]1C[C@H](CNC(=O)C2(C)CC(F)(F)C2)C1)C1CCC1 | 1,427,283,885 | [C][C@@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][#C][C][C][C][C][Ring1][Ring2] |
CCn1cc([C@@H]2CN(C(=O)c3ccc(F)cc3Cl)CCO2)cn1 | 191,754,885 | [C][C][N][C][=C][Branch2][Ring1][O][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][O][Ring1][S][C][=N][Ring2][Ring1][Branch1] |
CCN[C@@H](C)C(=O)N(C)[C@@H]1COC(C)(C)C1 | 707,955,680 | [C][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H](CNC1CCC1)[C@@H](C)N(C)CC1COC1 | 2,248,988,272 | [C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring2][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][O][C][Ring1][Ring2] |
O=C(N[C@H]1C[C@@]2(C[C@H]2C(=O)O)C1)c1ccc(F)cc1Br | 2,354,278,034 | [O][=C][Branch2][Ring1][Ring1][N][C@H1][C][C@@][Branch1][#Branch2][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] |
Cc1nnc(=NC[C@@H]2C[C@@H]3CC[C@H](C2)O3)[nH]c1C | 2,061,038,935 | [C][C][N][=N][C][=Branch1][P][=N][C][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][NH1][C][=Ring1][S][C] |
C=CCCOCC(=O)NCCN1CCN(c2cncc(C#N)n2)CC1 | 1,096,284,906 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][Ring1][=C] |
COCCCNC(=O)CN(C)C(=O)Cc1c(O)ncnc1O | 1,136,426,660 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][O] |
Cc1cc(C)n2nc(C)c(C(=O)O[C@@H]3CCCC(C)(C)C3=O)c2n1 | 840,215,224 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] |
CCC[C@@H]1C[C@H](C(=O)NC[C@@]2(C)COc3ccccc3O2)CCO1 | 529,617,309 | [C][C][C][C@@H1][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][O][Ring2][Ring1][Branch1] |