CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
| SELFIES
stringlengths 3
9.88k
|
|---|---|---|
65,865,568 | CCNC1CCCC(Cc2cc(C)nn2CC)C1 | [C][C][N][C][C][C][C][C][Branch1][=C][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring1][#C] |
43,286,416 | CCNC(C)c1ccccc1Sc1nncs1 | [C][C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][N][=C][S][Ring1][Branch1] |
167,879,380 | COC(=O)CN1CCN(c2ccc(Nc3nccc(Oc4ccc(F)cc4)n3)cc2)CC1 | [C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] |
136,492,423 | O=c1[nH]c(-c2c(F)cccc2Cl)nn1-c1ccc(C#Cc2ccc(C(F)(F)F)cn2)cc1 | [O][=C][NH1][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][N][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Branch1][C][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C] |
44,547,447 | NC1(c2ccc(-c3nc4ccc5nnc(-c6ccccc6)n5c4cc3-c3ccccc3)cc2)CCC1 | [N][C][Branch2][Branch1][Ring1][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][C][C][C][Ring2][Ring2][Ring1] |
87,256,439 | CCCC/C=C(\CCCC)C(=O)OOP(=O)(O)OCC | [C][C][C][C][/C][=C][Branch1][Branch1][\C][C][C][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C] |
31,118,295 | Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] |
157,769,345 | [Cu+2].[Fe+2].[O-2].[O-2].[O-2].[Zn+2] | [Cu+2].[Fe+2].[O-2].[O-2].[O-2].[Zn+2] |
145,063,196 | C=Cc1ccc(-c2ccccc2C#N)c(C)n1 | [C][=C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][C][=N][Ring1][#C] |
70,488,311 | CC(C)(C)C1=CC=CC(SC2(C(C)(C)C)C=CC=C(C(C)(C)C)C2O)(C(C)(C)C)C1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][O][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][O] |
17,014,628 | O=C(COc1ccc(Br)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
91,697,609 | C=CCOC(=O)C1CCCCC1C(=O)OCC | [C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C] |
167,324,361 | c1cc(-c2ccc3ccccc3c2)cc(N(c2ccccc2-c2cccc3c2oc2ccccc23)c2cccc3ccccc23)c1 | [C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][Branch2][Ring2][=C][N][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring2][=C] |
18,343,777 | CNCC(C)Nc1nc(Cl)nc(Nc2ccc(N=Nc3ccc(N=Nc4ccc(C)cc4)cc3S(=O)(=O)O)c(NC(N)=O)c2)n1 | [C][N][C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Branch1][#Branch1][N][C][=C][C][=C][Branch2][Ring2][C][N][=N][C][=C][C][=C][Branch1][=C][N][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring2][Ring1][#C][=N][Ring2][Ring2][#Branch1] |
44,474,830 | CCCCCCCCCCOCC(CCC[N+](C)(C)C)(CCC[N+](C)(C)C)COCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][C][C][C][C][C][C][C][C][C] |
133,811,887 | CCCN(CCC)C(=O)c1cnn(C)c1-n1cccc1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1] |
144,686,615 | CCC1CC(C)C2CC=CC12 | [C][C][C][C][C][Branch1][C][C][C][C][C][=C][C][Ring1][=Branch2][Ring1][Branch1] |
136,596,917 | CC(C)(C)OC(=O)N1CCCC1COc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=N][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] |
100,404,319 | COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1COCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
106,861,419 | Cc1ccc(COc2cccnc2N)c(Cl)c1 | [C][C][=C][C][=C][Branch1][N][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Branch1][C][Cl][=C][Ring1][S] |
171,797,590 | O=C(c1cncc(Br)c1)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1 | [O][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] |
118,554,963 | Cc1cccc(C(=O)Oc2ccccc2)c1-c1ccccc1 | [C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
13,658,741 | COc1ccc(C(O)CS(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N] |
143,462,418 | CC.CC.Cc1ccccc1-n1c(-c2cc(-c3nc4ccccc4n3-c3ccccc3C)cc(-c3nc4ccccc4n3-c3ccccc3C)c2)nc2ccccc21 | [C][C].[C][C].[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Branch1][N][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][#C] |
22,103,660 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)C2Cc3ccccc32)c1C | [C][C][=N][O][C][Branch2][Branch1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][=C][Ring2][Ring2][#Branch1][C] |
111,994,994 | CCNC(=NCc1cc(C#N)ccc1F)NC1CCc2nc(C)nn2C1.I | [C][C][N][C][=Branch1][S][=N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][N][C][C][C][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Ring1][#Branch2].[I] |
140,541,317 | CCCOCC(c1ccccc1)(c1cc[nH]c1)c1cc(S(C)(=O)=O)ccc1C | [C][C][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] |
6,168,598 | CCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1OCC | [C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][/C][=Branch1][=N][=C][Branch1][C][\O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O][O][C][C] |
65,264,477 | CN(Cc1ccccc1)C(=O)C(C)(C)C(C)(C)N | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N] |
11,625,994 | CSc1nc(/C=C2\Sc3cc([N+](=O)[O-])ccc3N2C)cc(C)[n+]1-c1ccccc1 | [C][S][C][=N][C][Branch2][Ring1][#Branch1][/C][=C][\S][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring1][N][C][=C][C][Branch1][C][C][=N+1][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
14,633,851 | CC1(C)OCC(CO)N1C(=O)OCc1ccccc1 | [C][C][Branch1][C][C][O][C][C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
154,653,754 | CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CC5)COC6)cc4s3)C2)nc1 | [C][S][C][=C][N][=C][Branch2][Branch1][C][N][C@H1][C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring1][P][S][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch2][N][=C][Ring2][Ring1][P] |
10,380,329 | CCCCCCCCOCC1OC(C)(C)OC1C(O)CO | [C][C][C][C][C][C][C][C][O][C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][Branch1][C][O][C][O] |
141,098,892 | CN(c1ncccn1)C1CCN(c2ccccc2)C1 | [C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
158,021,287 | CC(C)[N-]C(C)C.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1ccn2S(=O)(=O)c1ccccc1.O=Cc1c(Cl)cnc(C(=O)N2CCOCC2)c1Cl.[Li+] | [C][C][Branch1][C][C][N-1][C][Branch1][C][C][C].[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Ring1][#Branch2][C][=C][Branch2][Ring1][#C][C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][Cl][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Ring1][#Branch2][C][=C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][C][=C][Branch1][C][Cl][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][Cl].[Li+1] |
55,494,057 | O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(C2CCS(=O)(=O)C2)CC1 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N][N][C][C][N][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N] |
110,431,651 | Fc1ccc2nc(C(F)(F)F)nc(NC3CCCC3)c2c1 | [F][C][=C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
22,835,799 | CC[Si](CC)(CC)OC(C)C(C)(O[Si](CC)(CC)CC)C1NC(=O)C2CSC(=N2)C(C(C)[Se]c2ccccc2)NC(=O)C(C(C)O)NC(=O)c2csc(n2)C23CCC(c4nc(C(=O)NC(C[Se]c5ccccc5)C(=O)NC(C[Se]c5ccccc5)C(N)=O)cs4)=NC2c2csc(n2)C(NC(=O)c2csc1n2)C(C)OC(=O)c1cc(C(C)O[Si](C)(C)C(C)(C)C)c2c(n1)C(O)C(C=C2)NC(C(C)C)C(=O)NC(C[Se]c1ccccc1)C(=O)NC(C[Se]c1ccccc1)C(=O)NC(C)C(=O)N3 | [C][C][Si][Branch1][Ring1][C][C][Branch1][Ring1][C][C][O][C][Branch1][C][C][C][Branch1][C][C][Branch1][=N][O][Si][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][=C][C][Branch1][C][C][Se][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Branch2][Branch1][Branch1][C][=N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][O][C][Se][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][Se][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring2][Ring1][S][=N][C][Ring2][Ring2][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Ring2][#Branch1][Branch1][=N][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][Ring2][=N][Ring1][S][C][Branch1][C][O][C][Branch1][Branch1][C][=C][Ring1][Branch2][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][O][C][Se][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][Se][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch2][Ring1] |
83,051,987 | CCCC(Br)C1CCCc2ccc(OC)cc21 | [C][C][C][C][Branch1][C][Br][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][N] |
51,265,383 | Cn1cc(Br)cc1C(=O)NNC(=O)C1COc2ccccc2O1 | [C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
53,860,592 | C=CCc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | [C][=C][C][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][O][C][Ring1][S][=Ring1][N] |
103,308,164 | CC(C)S(=O)(=O)NC(=O)c1cn(CCN)nn1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring2][C][C][N][N][=N][Ring1][Branch2] |
110,034,053 | CCOCCCNC(=NCc1ccn(-c2ccc(F)cc2)n1)NCC(=O)N(C)C | [C][C][O][C][C][C][N][C][=Branch2][Ring1][#Branch1][=N][C][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
25,684,792 | CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C(=O)OCC)c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Ring2][Ring1][O][C] |
2,150,616 | Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1C | [C][N][C][=C][C][=C][Ring1][Branch1][C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring2][Ring1][C][C] |
109,425,305 | CCNC(=NCCc1ccc(Cl)cc1)N(C)Cc1csc(C)n1.I | [C][C][N][C][=Branch1][#C][=N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1].[I] |
160,772,725 | CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CC(=O)O)C(=O)N4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCC(=O)O)C(=O)N4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C | [C][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][Branch2][Ring1][=N][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][S][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][S][C][=Ring1][Branch1][C][O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][N][=C][Ring2][=Branch1][S][S][C][=Ring1][Branch1][C].[C][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][C][Branch2][Ring1][=C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][S][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][N][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][S][C][=Ring1][Branch1][C][O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][N][=C][Ring2][=Branch1][P][S][C][=Ring1][Branch1][C] |
67,314,245 | CC(C)(CN1CCCCC1)C1=C2CC(=C1)C(C#N)=C2S(=O)(=O)c1ccccn1.FC(F)F | [C][C][Branch1][C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1].[F][C][Branch1][C][F][F] |
87,628,633 | C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)COC(=O)C(C)(C)C)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C | [C][=C][C@H1][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch2][Ring2][=Branch2][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S][C][C@H1][Ring2][Ring2][Ring2][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
3,679,709 | CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C)c2nc3ccccc3n2Cc2ccccc2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O] |
144,927,659 | CN.O=NC(Cc1ccc(Br)cn1)c1ccc(F)cc1F | [C][N].[O][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
110,301,830 | Cc1cc(-c2cc(C(=O)NCC(C)N3CCC(C)CC3)[nH]n2)ccc1F | [C][C][=C][C][Branch2][Ring1][P][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][NH1][N][=Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][Branch2][F] |
55,562,848 | Cc1cc(C)n(CCC(=O)OCCOc2ccc(C(C)C)c(C)c2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][N][=Ring2][Ring1][Branch2] |
22,138,463 | CC[Si]1(C2CC3C=CC2C3)OCCCO1 | [C][C][Si][Branch1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][O][C][C][C][O][Ring1][=N] |
84,385,057 | CC(C)Nc1ccc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)cn1 | [C][C][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=N][Ring2][Ring1][=Branch2] |
82,150,530 | CCCCc1nc2cc(F)c(F)cc2n1CCCC#N | [C][C][C][C][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][Ring1][O][C][C][C][C][#N] |
167,713,230 | Cl.Cl.ClCCNCCCNc1c2ccccc2nc2ccccc12 | [Cl].[Cl].[Cl][C][C][N][C][C][C][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] |
158,449,696 | CC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c(C3CC3)cnc21.CC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C(F)F)cnc21.CC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c1nc(C)c2C1CC1.COCc1cnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=N[C@H]2CCC(C)=O.COCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=N[C@H]2CCC(C)=O | [C][C][=Branch1][C][=O][C][C][C@@H1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch2].[C][C][=Branch1][C][=O][C][C][C@@H1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][N][=C][Ring1][Branch2][Ring2][Ring1][Branch2].[C][C][=Branch1][C][=O][C][C][C@@H1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1].[C][O][C][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C@H1][Ring2][Ring1][C][C][C][C][Branch1][C][C][=O].[C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C@H1][Ring2][Ring1][C][C][C][C][Branch1][C][C][=O] |
84,640,226 | Fc1ccc2c(c1)N(CC1CCNCC1)CCS2 | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][C][S][Ring1][=C] |
84,017,465 | CC(CC(=O)O)c1cccc(N2C=NCC2)c1 | [C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][C][Ring1][Branch1][=C][Ring1][O] |
40,885,596 | CCn1c(=NC(=O)c2cc(Cl)ccc2Cl)sc2cccc(F)c21 | [C][C][N][C][=Branch2][Ring1][C][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] |
58,178,813 | NCC(=O)N1CCn2c(nc(-c3ccccc3)c2NC2CCCC2)C1 | [N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][N][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch1] |
14,649,076 | C[C@@H]1S[C@@H](c2cccnc2)N(C)C1=O | [C][C@@H1][S][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O] |
67,128,394 | COc1ccccc1C1CCN(CCCC(NCc2ccccc2O)c2ccccn2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] |
120,774,146 | CC1(C)CN(CC(=O)NCc2cnn(-c3ccccc3)c2)CCC1N.Cl | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][C][Ring2][Ring1][#Branch1][N].[Cl] |
2,470,763 | C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1] |
131,046,926 | COc1c(N)cccc1N=C=O | [C][O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][=C][=O] |
1,491,727 | O=C(O)C[C@H](c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1 | [O][=C][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
132,370,375 | CO[C@@H]1C[C@H](c2nnc(C)o2)N(C(=O)C2CCCc3sccc32)C1 | [C][O][C@@H1][C][C@H1][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] |
108,609,007 | CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccc(C)o2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][=Branch2][Ring1][N][=C][Branch1][C][\O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][C][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring2][Ring2] |
129,657,962 | ON=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 | [O][N][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] |
121,815,702 | CC1CCN(C(=O)c2ccc(C3SCCS3)cc2)C(CN)C1 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][S][C][C][S][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][Ring1][C][N][C][Ring2][Ring1][Branch1] |
109,548,292 | CN=C(NCc1cccc(CN2CCOCC2)c1)N(C)CCc1cccs1 | [C][N][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1] |
63,289,680 | CCc1ccc(OCc2ccc(F)cc2CN)cc1 | [C][C][C][=C][C][=C][Branch1][S][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=C][Ring1][P] |
141,095,439 | COc1cccc(C)c1CP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][P][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
69,441,105 | CC1CC1(C(=O)O)c1ccccc1 | [C][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
45,480,644 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C@@H1][Branch1][C][C][O][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C][C@H1][Ring2][Ring1][#C][O] |
157,085,274 | NC(CC(=O)NC(CC(=O)NCCO)C(=O)NC(CC(=O)O)C(=O)O)C(=O)NCCO.NC(CC(=O)NC(CC(=O)NCCOC(=O)CCl)C(=O)NC(CC(=O)O)C(=O)O)C(=O)NCCOC(=O)CCl.O=C(O)CCl | [N][C][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][O].[N][C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][Cl][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][Cl].[O][=C][Branch1][C][O][C][Cl] |
58,396,506 | CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)c3ccccc23)n1 | [C][C][C][=N][C][=N][C][Branch2][Ring2][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][P] |
143,655,770 | C.CC.CC(C)Nc1ccccc1/C(=C/C=C/[C@@H](O)CCCC(=O)O)c1ccc(F)cc1.CCCCI | [C].[C][C].[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][S][=C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1].[C][C][C][C][I] |
69,335,147 | Cc1cc(F)ccc1C1CNCCC1OCc1cc(F)ccc1F | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][C][C][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
5,103,924 | C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)C5(C)C4c4ccc(O)cc4Cl)C3C2=O)cc1 | [C][=C][C][=C][C][=C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][=Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][=C][C][Branch2][Ring1][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=N][N][Ring1][S][C][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][Branch1][C][C][C][Ring2][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring2][=Branch2][C][Ring2][Ring2][=N][=O][C][=C][Ring2][Branch1][Ring2] |
82,262,640 | CC(Cc1ccc2c(c1)CCCC2)NC1CCCC1 | [C][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][Branch1] |
157,823,138 | C=Cc1ccccc1C.[Na].[Na] | [C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C].[Na].[Na] |
43,193,360 | CC(NC(C)C1CC2CCC1C2)c1ccncc1 | [C][C][Branch1][P][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] |
46,925,557 | CCc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N] |
119,497,459 | Cc1cc(C(=O)NCCC(C)N)ccc1[N+](=O)[O-].Cl | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][N][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1].[Cl] |
114,063,109 | CCCNCc1ccc(SCCOC)c(Br)c1 | [C][C][C][N][C][C][=C][C][=C][Branch1][=Branch1][S][C][C][O][C][C][Branch1][C][Br][=C][Ring1][N] |
55,373,989 | O=C(CNC(=O)c1ccc(Br)cc1)OCCCN1C(=O)c2ccccc2C1=O | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
136,668,574 | Cc1cc(=O)n2c(n1)NC(NC1CCCCC1)=N[C@@H]2c1cccnc1 | [C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
23,264,537 | COP(C)(=O)C(Cl)c1ccccc1 | [C][O][P][Branch1][C][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] |
106,082,169 | CCCNCc1sccc1S(=O)(=O)NCCC(C)SC | [C][C][C][N][C][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][S][C] |
101,043,805 | COC(=O)c1c(N)c2cc([N+](=O)[O-])cnc2n1CCC(C)C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][=Branch2][N][Ring1][=N][C][C][C][Branch1][C][C][C] |
21,866,778 | Cc1ccc(-c2nc(CCCCC3COC(C)(C#N)OC3)c(C)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Ring2][C][C][C][C][C][C][O][C][Branch1][C][C][Branch1][Ring1][C][#N][O][C][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] |
152,279,075 | CCCCCCCCC(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(CC)(OC)OC | [C][C][C][C][C][C][C][C][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][Branch1][Ring1][C][C][Branch1][Ring1][O][C][O][C] |
71,015,748 | Oc1ccc(O)c(-c2ccc(-c3cc(O)ccc3O)cc2)c1 | [O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch1] |
53,853,686 | CCCCN(CCN)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ncc(C)o1 | [C][C][C][C][N][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][C][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][P][C][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
144,114,733 | C=CC1=C(C=C)OC(C)N1.CC | [C][=C][C][=C][Branch1][Ring1][C][=C][O][C][Branch1][C][C][N][Ring1][Branch2].[C][C] |
68,787,209 | O=[N+]([O-])c1ccc(S(=O)OC2CCCC(F)C2)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][F][C][Ring1][#Branch1][C][=C][Ring1][S] |
105,378,310 | Cc1ccc2cc(CNc3ccc(Br)cc3Br)ccc2n1 | [C][C][=C][C][=C][C][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][C][=C][C][Ring1][S][=N][Ring2][Ring1][Ring2] |