CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
21,957,976 | CCC(C)OC(=O)NC(C(=O)O)C(C)C |
139,681,410 | CCCCc1cn(C2C(C(=O)O)C2C(C)C)c(=O)n1CC1(c2cccc(-c3nn[nH]n3)c2)C=CN=CC1 |
73,896,768 | COc1cccc(C(=O)N[C@@H](CS(=O)(=O)Cc2ccccc2)C(=O)NCC#N)c1 |
97,210,365 | Cc1ccnc([C@@H](NC(=O)C2CCN(C(=O)C3CCCC3)CC2)C2CC2)c1 |
89,568,714 | Cc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1 |
92,501,620 | CC(C)(C)/N=C1/[C@H](N2CCCCC2)C(C)(C)C(=S)N1c1ccccc1Cl |
88,133,773 | COc1cccc(OC)c1[C@@](Cc1ccccc1)(NC(=O)c1c(Cl)cccc1Cl)C(=O)Cl |
154,329,419 | O=C(CCl)C(S)c1nc2ccccc2nc1C(S)C(=O)CCl |
158,599,224 | CCOC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.CCOC(=O)c1cc2c(s1)CCCn1nccc1-2.NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.O=C(O)c1cc2c(s1)CCCn1ncc(Br)c1-2 |
118,093,662 | CC(C)n1cnc2cc(OCC3CCC3)c(-c3cn(C)c(=O)c4[nH]ccc34)cc21 |
87,934,132 | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CC4(C(=O)CCCCCCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
54,647,434 | O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 |
70,006,568 | C=CC(=O)OCC1(CC)N2C(=O)OC1(Br)C2CC |
58,746,252 | NC(=O)[C@H]1CN(c2ccc3c(c2)OCCc2cnoc2-3)C(=O)O1 |
125,573,426 | Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)c1 |
122,451,919 | CC(=O)c1csc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C(\C)c2cccnc2)O3)c1 |
59,271,231 | CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21 |
8,117,758 | CCOc1ccc(OC[C@H](O)CN[C@@H](C)CCCC(C)C)cc1 |
70,653,204 | COc1cc(-c2cnc3cccc(-c4ccc(-c5ccccc5)cc4)c3c2)cc(C)c1OC |
167,021,032 | N#Cc1ccc2c(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)n3)ccnc2c1 |
124,831,037 | CCn1cc(CN2C[C@@H]3[C@@H](CNc4ccccn4)CO[C@@H]3C2)cn1 |
140,757,553 | COC(=O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(COS(C)(=O)=O)cc21 |
129,336,910 | O=C(C1=COCCC1)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 |
145,701,538 | CC.CN1CCC2(CC1)SCCC(=O)N2C |
87,803,292 | CCCOc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.NO |
53,940,055 | CC(NC1=NCCO1)C1(C)CC1 |
126,671,178 | CC(C)(C)CN[C@@H]1CCN(C(=O)CCOCC(C)(C)C)C1 |
59,230,167 | NCCCCCNc1cccc(O)c1 |
7,379,270 | Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl |
166,571,836 | CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)NCCCCNCCCNC(=O)C4CCC(CN5C(=O)CC(SCC(=O)NCCCCC(NC)C(C)=O)C5=O)CC4)cc3)c2n1 |
67,220,121 | CCC[N+](C)(c1c(SC)nn2c(-c3c(C)cc(C)cc3OC)cccc12)C1CCOC1 |
69,136,693 | C[C@@H](N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1)C(N)=O |
22,971,379 | CCc1cnc(CSc2cnc(NC(=O)c3ccncc3)s2)o1 |
124,877,394 | C=C[C@](C)(O)CC(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21 |
17,253,965 | Cc1ccc(Cl)cc1NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1 |
89,526,594 | CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1CCC=C(NC)C1 |
70,178,019 | CC(C)[C@]12C(=O)CC[C@@H]1[C@@H]2C(=O)O |
160,752,205 | CC1=C[C@H]2[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 |
122,635,983 | CCCCCCCC(CCC)OC(C)COCCO |
100,721,318 | COC(=O)c1cc(NC(=O)C2(c3ccc(F)cc3)CCCC2)ccc1OCC(C)C |
68,958,172 | O=C(N[C@@H](CC1CCCCC1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1ccccc1)c1cccc(Oc2ccccc2)c1 |
42,463,453 | CCOc1cccc(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)c1 |
145,783,184 | C=C(C)C(=O)Oc1c(O)ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)C(OC(=O)C(=C)C)(OC(=O)C(=C)C)c2ccc(O)cc2)c1OC(=O)C(=C)C |
68,470,944 | CC(=O)OC[C@]12CC[C@@H](O)C(C)(C)C1CC[C@]1(C)[C@@H]2CC=C2[C@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]21C |
145,266,808 | CC1CCC(Sc2cc(-c3nn(C)c(C(F)(F)F)cc3=O)c(Cl)cc2Cl)CC1 |
144,396,426 | COc1cccc(COC2=C(Cl)CN(c3cc(-c4nc(C(C)(C)O)ncc4C)ncc3C)C(C)=C2)c1 |
7,017,380 | Cc1nn(Cc2ccc(Br)cc2)c(C)c1N=C=S |
18,403,113 | CCC(c1ccc2ccccc2c1)P(=O)(O)NC(CCC(=O)O)C(=O)O |
140,148,131 | CC1C=CCC(CC(=O)CC2CC=CC(C)C2)C1 |
1,305,786 | CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1 |
59,922,369 | CNc1cccc2cccc([Al](C)C)c12 |
9,067,869 | COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)c1 |
144,897,739 | CNC1=CCCC=C1c1cc(OC)nc(C(N)CCCC(C)C=O)c1 |
139,362,922 | CC(C[C@H](Cc1ccc(O)cc1)N(C)C)C(=O)O |
70,701,187 | Brc1ccc2ccc(Br)nc2c1 |
53,280,280 | COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C)S(C)(=O)=O |
135,298,282 | CC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)cccc21 |
19,915,679 | CCC(C#N)(OP(=O)(O)O)OP(=O)(O)O |
2,418,379 | O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccccc2Cl)CC1 |
67,980,378 | CCC(=O)NC1CCC(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 |
143,170,592 | CC.CN(CC(=O)O)C(=O)C(=O)O |
118,411,365 | COc1ccc(C2=NC3(N=C2c2ccc(OC)cc2)c2ccccc2-c2nc(-c4ccccc4)c(-c4ccccc4)n23)cc1 |
167,570,918 | CC(C)C[C@H](CC(=O)Cn1c2ccccc2c2cnccc21)C(=O)N[C@@H](CC(C)C)B(O)O |
135,973,254 | Cc1c(/N=N/c2cc3c(O)c(/N=N/c4cc(NC(=O)c5ccccc5)c(/N=N/c5nnc(SCCSOOO)s5)cc4S(=O)(=O)O)c(SOOO)cc3cc2S(=O)(=O)O)c(O)n2c(nc3ccccc32)c1C#N |
161,513,796 | Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N(C)CCN(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F.Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc([S+](C)[O-])nc2c1ccc(=O)n2-c1c(F)cccc1F |
155,582,270 | Cc1cccc(-c2[nH]c(CNCc3ccccc3Oc3cccnc3)nc2-c2ccc3ncnn3c2)n1 |
169,788,451 | CN1CCN(c2ncc(C3c4[nH]c5ccc(Cl)cc5c4CCN3c3nc(C(F)(F)F)cc(C(F)(F)F)n3)cn2)CC1 |
160,851,730 | COc1cc2c(Oc3ccc(CC(=O)c4cccc(N5CCOCC5)n4)nc3)ccnc2cc1OCCCN1CCOCC1 |
66,588,555 | C1CCCCC1.C=CCO |
98,221,295 | Cc1nn(Cc2cccc3ccccc23)c(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1 |
146,226,503 | COc1cccc(NC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(S(N)(=O)=O)cc4)cc32)c1 |
150,475,374 | Cc1c(Br)ccc(OCCO)c1C(=O)O |
1,114,459 | COc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc(OC)c1OC |
143,000,272 | CCc1nc2c(nc1NC(=O)CCCC1=CCCC=C1)CCc1cc(O)ccc1-2 |
5,558,791 | CCOc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1 |
93,116,771 | CCCCN(CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl |
24,884,489 | CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1 |
129,472,682 | CCc1nnc([C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CCO2)o1 |
58,328,330 | Cc1nnn(-c2ccc(Cl)cc2F)c1C |
68,581,763 | COc1ccc(Cl)cc1C(=O)NC1C(c2ccc(Cl)cc2)C1(C)C |
25,715,508 | CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1cccs1 |
140,745,612 | C[Si]1(C)c2cc(N3CCc4ccccc43)ccc2C(=O)c2ccc(N3CCc4cc(S(=O)(=O)O)ccc43)cc21 |
30,721,906 | C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(Cc2ccsc2)CC1 |
125,783,803 | Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)n1C |
26,819,701 | Cc1ccc(-c2nc(CNC(=O)[C@@H](C)Oc3ccccc3F)cs2)cc1 |
71,177,768 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CCCCCCCCC1 |
87,506,652 | O=C(O)COc1ccc(SC/C=C/Oc2ccccc2)cc1 |
90,682,056 | COc1ccc(-c2nc(Nc3cccc(Cl)c3)n[nH]2)cc1O |
19,935,787 | Cc1ccc(S(=O)(=O)OCc2ccc(-c3ccccc3-c3nnnn3-c3ccc([N+](=O)[O-])cc3)cc2)cc1 |
4,340,381 | O=C(CCc1nc2ccccc2[nH]1)NCCC1=CCCCC1 |
60,030,382 | Cc1ccccc1NC(=O)Nc1ccc(NC(C)(C)C(=O)[C@@H]2CCCN2C(=O)CCC(C)CC(=O)O)cc1 |
165,172,293 | O=C(O)c1ccc(N2CCC(CN3C(=O)C4(CCCC4)C3c3ccc(Cl)cc3)CC2)cc1Oc1ccc2[nH]ccc2c1 |
144,674,281 | C[C@@H]1[C@@H]2CC3[C@@H](C)[C@@H]4CC[C@H](C)OC(O[C@@H]1C[C@H](OC(=O)N(C(C)(C)C)C(C)(C)C)C1OC5O[C@@H]3CC[C@@H]3C5[C@@H](CC[C@H]3C)[C@H]1C)C24 |
144,139,796 | C=CCCc1ccc(-c2ccc(CCC3CCC4CC(CCC)CCC4C3)c(F)c2F)c(F)c1F |
1,528,976 | CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 |
76,576,812 | C=CC(CCC=NO)OC |
70,841,723 | CCc1ccc([C@H]2OC(=O)C[C@@H]2C(=O)NCCc2ccc(Cl)cc2)cc1 |
66,551,683 | CC(C)Oc1ccc(N2CCC3(CCC(O)(CN4CCN(C)C4=O)CC3)C2=O)cc1 |
21,037,208 | CCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NC)c3)ccc21 |
126,514,033 | C=C(C)/C(=C\PC)C(C)(C)C |
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