CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
58,827,112 | CC(CCCO[Si](C)(C)C(C)(C)C)c1cncn1Cc1ccc(C#N)cc1Br |
57,887,112 | COc1ccc([C@H]2CC(=O)N(c3cccc(N)c3)C2)cc1OCc1cccnc1 |
68,436,834 | COc1ccccc1C=Cc1ccccc1-c1ccccc1 |
117,926,355 | C=Cc1cccc(C2(C#N)CCN(CC3=CC4=CC=CCC45CN([C@H]4CCCC[C@@H]4O)C(=O)C5=C3)CC2)n1 |
90,128,265 | Cc1ccc(S(C)(=O)=O)c(Cl)c1C(=O)NCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1 |
19,689,269 | CCOCn1cnc2c1c(=O)[nH]c(=O)n2CC |
30,220,475 | CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 |
144,386,367 | [H]/N=C/C(=C\N)c1ncnc2[nH]ccc12.[H][H] |
21,544,980 | CSc1cc(OCC(C)C)cc2c(=O)c3cc(C(=O)O)ccc3oc12 |
158,749,313 | [C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)s1)C(=O)O.[C-]#[N+]/C(C)=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)cc1 |
5,851,548 | O=C(N/N=C\c1ccco1)c1ccc(CN2CCc3ccccc3C2)cc1 |
139,888,784 | CCO[Si]1(OCC)C(C(C)(C)C)CC1C(C)(C)C |
130,391,970 | CS(=O)(=O)c1cccc(-c2ccc3ccc4c(c3c2)C[C@@H](N)[C@@H](c2cc(F)c(F)cc2F)O4)c1 |
25,456,199 | CC(C)/C=C/C(=O)N1CCC[C@@H](CNS(=O)(=O)N(C)C)C1 |
131,985,609 | CC(CO)N(C)C(=O)c1ccccc1-c1ccccc1 |
123,507,915 | CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CC=CCOc2ccc(cc2)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc2cn(nn2)CC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(C)(C)C |
89,608,793 | Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4cc(N(c5ccc(C)cc5)c5ccc(C(C)C)cc5)ccc4c(-c4cccc5ccccc45)c3c2)cc1 |
139,675,720 | O=C(CC1=C(O)CCn2c1nc1ccccc12)Nc1cccnc1F |
165,005,391 | c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)oc4ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4oc4ccccc45)ccc32)cc1 |
130,219,893 | CC(C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F |
169,234,961 | Cc1cc(F)ccc1COc1ccc(NC(=O)c2coc3cc(Oc4nn[nH]n4)ccc23)cc1 |
87,760,461 | CC(CCCc1c(F)c(F)c(F)c(F)c1F)CC(CN)C(=O)O |
8,165,618 | COc1ccc(CN(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)C2CC2)cc1 |
129,375,186 | O=S1(=O)C=C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1 |
52,209,141 | N#Cc1ccc(OCC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1 |
117,942,515 | Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1 |
137,635,383 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccnc2)c1 |
158,278,305 | ClC1=CC2=C(CC1)C(=C1CCNCC1)c1ncc(Br)cc1CC2 |
169,077,012 | Cc1ccc2c(oc3c(-c4cc5ccccc5c5ccccc45)cccc32)c1-c1n(-c2ccccc2)cc[n+]1C |
166,509,288 | [C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)C(C#N)=C(C1=NC=CCC1)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1 |
11,858,339 | NC(=O)C(c1ccccc1)(c1ccccc1)C1CCCN(CCOc2ccccc2)C1 |
161,590,834 | COc1cc(-c2cccc(Cl)c2)c(F)cc1I.COc1ccc(F)c(-c2cccc(Cl)c2)c1.COc1ccc(F)c(Br)c1.OB(O)c1cccc(Cl)c1 |
145,308,459 | Fc1cccc(-c2cncc3[nH]c(C4=NCCc5ccc(-c6cncc(CN7CCCC7)c6)cc54)nc23)c1 |
67,765,900 | COc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCCOc1ccc(Br)cc1 |
25,314,373 | O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1ccsc1)c1cccc2ccccc12 |
46,009,654 | Cc1cccc(OCc2nc(CN(CCN3CCOCC3)C(=O)NC(C)C)cs2)c1 |
131,783,799 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
169,016,909 | COCCOC1[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H]1O |
10,091,837 | COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cc(F)ncc3C)cc1N2 |
125,540,885 | COc1ccccc1/N=C/[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O |
142,732,367 | Cc1sc2nccc(=O)n2c1C(F)CCO |
21,062,890 | [C-]#[N+]C1(c2cccc(Br)c2)CC1 |
22,518,198 | CCCCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1 |
26,644,684 | O=C(O)c1csc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1 |
129,589,933 | COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1OCCCn1ccnc1 |
136,639,482 | CC(C)c1ccc2nc(-c3cc(O)c(O)c(O)c3)[nH]c2c1 |
97,937,884 | COc1ccc(NC(=O)N[C@H](c2nccn2C)C(C)C)cc1Cl |
16,362,997 | O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCc3ccccc32)CC1 |
121,457,319 | CN(C)C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(OCc4cccnc4)cc3)c2=O)CC1 |
135,875,725 | COc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1 |
158,068,337 | CCn1c2ccc3cc2c2cc(ccc21)[C@@]1(c2ccc(OC)cc2)c2cccnc2-c2ncc(cc21)-c1ccc2c(c1)c1cc(ccc1n2CC)[C@]1(c2ccc(CO)cc2)c2cccnc2-c2ncc-3cc21 |
134,399,076 | c1ccc(-c2nc(-c3ccccc3)c3oc4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c6c5)cc4c3n2)cc1 |
59,114,632 | Cn1c(-c2ccccc2)cs/c1=N/c1ccccc1C1CC(=O)OC1=O |
7,926,282 | Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C |
143,571,558 | CCC1OC(O)(C(C)(O)C(O)NC2C(=O)N3C(CCCN3C)C(=O)N(O)CC(=O)N3NCCCC3C(=O)N3CCC(C)(O)C3C(=O)N(O)C(C(C)C)C(=O)OC2C(C)C)CCC1CC(C)C |
68,688,792 | NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(NC(=O)N4CCOCC4)c3)cc2)CC1 |
6,352,207 | O=C(O)[C@@H]1CCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3 |
141,107,597 | COc1ccc(-c2nc(C(C)C)oc2-c2ccc(OC(C)O)cc2)cc1 |
66,966,926 | CC(Cc1nc(-c2cc(C(C)(C)C)nn2C)co1)S(=O)(=O)CC1CCOCC1 |
153,871,675 | CCN(c1cncnc1)C(C)C |
124,720,789 | O=C(O)c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 |
13,754,048 | NCCCCN1CC(=O)NC1=O |
129,958,962 | NC(=O)c1cc(Cl)cc2c1OCOC2 |
134,388,616 | CN(C(=O)NCCC1CCOC1)c1cc2[nH]nc(-c3ccc(F)cc3)c2cn1 |
132,082,535 | COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]3CC[C@@H]3[C@H]1CCC/C=C/c1nc3ccc(OCc4ccccc4)cc3nc1O2 |
72,137,127 | N#Cc1ccc(Oc2ccc(C(=O)NCCS(N)(=O)=O)cc2)nc1 |
90,066,692 | ClN1CCC(c2ccc3nccn3c2)CC1 |
160,620,668 | CCC(=O)[C@@H](C)N1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1.CCC(=O)[C@H](C)N1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1 |
25,727,546 | O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 |
22,059,514 | CCOc1[nH][nH]c(=O)c1/C=C1\C=c2ccccc2=N1 |
97,319,061 | NC(=O)N1CCC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 |
159,573,503 | CCO[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCCP(=O)(OC)OC)C3C(OCOC)[C@H](CC)[C@@H]2C1.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCCP(=O)(O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |
142,220,365 | CC.CC1CCN(C=O)C1.CCC.CCCc1cc2nc3ccc(OC(=O)C(C)(C)C)cc3oc-2cc1=O.COOI |
57,824,178 | C=C(C)C(=O)OCC(F)(F)C(O)(C(F)(F)F)C(F)(F)F |
168,415,210 | c1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccc3c5ccccc5sc3c2n2c3ccccc3nc42)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccc3sc5ccccc5c3c2n2c3ccccc3nc42)cc1.c1ccc(-n2c3ccccc3c3c4c5cc6sc7ccccc7c6cc5n5c6ccccc6nc5c4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccc3c5ccccc5sc3c2n2c3ccccc3nc42)cc1 |
58,738,894 | C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1(CCC)CC1 |
91,563,710 | Cc1cc(C)cc(O[Si](C(C)C)(C(C)C)C(C)C)c1 |
23,109,146 | Cc1cccc(Oc2c(O)cccc2O)c1C |
69,405,663 | CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCC |
155,246,524 | c1ccc(-c2nc(-c3ccc(-c4c5c(cc6c(-c7ccccc7)nc7ccccc7c46)oc4ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)cc1 |
13,088,564 | CS(=O)(=O)Oc1ccc2c(c1)C1CCCCC1(N1CCOCC1)O2 |
22,332,209 | Cc1ccc(-c2nc(NC(=O)CSc3ncnc4scc(-c5ccc(Cl)cc5)c34)ns2)cc1 |
93,510,803 | C[C@](O)(C(=O)O)c1c[nH]c2ccccc12 |
50,833,742 | Cc1c(Cl)cccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12 |
155,446,237 | CCNC(=O)c1cc(C2=CN(c3ccc(C(=O)NCC(=O)OC)c(C(F)(F)F)c3)NN2)nc(-c2cn(-c3ccc(C(=O)NCC(=O)OC)c(C(F)(F)F)c3)nn2)c1 |
145,678,700 | CCc1ccc(C(=O)Nc2ccc(-c3nn4c(C)ncc4o3)nc2)cc1OC(F)(F)F.[H]/N=C(\Oc1cnc(C)[nH]1)c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1OC |
92,881,543 | C[C@H](NC(=O)NC1CCCCC1)C(=O)N1CCc2ccccc21 |
154,090,715 | O=C1CCCCCC1C(=O)c1cc(I)ccc1I |
146,564,053 | CCOC(=O)CCCCOc1ccc(-c2csc3cnc(Nc4cnn(CCCNC(=O)OC(C)(C)C)c4)nc23)cc1 |
25,511,671 | CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 |
125,759,526 | CC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1 |
144,558,015 | C=C[C@H](Nc1nc(N)ncc1C#N)c1cn2ccc(F)c2c(=O)n1-c1ccccc1 |
3,175,670 | CC(C)CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 |
40,093,561 | Cc1ccc(NC(=O)COC(=O)c2c3ccccc3cc3ccccc23)cc1 |
94,872,498 | C[C@H](Nc1cc(F)c(F)c(F)c1)C(N)=O |
2,837,997 | CCOC(=O)C1CCCCN1Cc1ccc(F)cc1 |
113,157,711 | Cc1c(Cl)cccc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O |
52,280,799 | O=C(Nc1ccc(Oc2ncccn2)cc1)[C@H]1CCCc2ccccc21 |
3,932,453 | Cc1cc(C)nc(N/C(N)=N/Cc2ccccc2Cl)n1 |
71,603,583 | CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCO)cn1 |
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