CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
92,160,167 | CCN(CC)[P@]1(=O)OCC[C@@H](C)O1 |
166,847,061 | CC1(C)C(NC(=O)c2ccc(N3CCN(CC4Cc5cc6c(cc5C4)C(=O)N([C@@H]4CCC(=O)NC4=O)C6=O)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1 |
89,307,149 | CN(C)CCNC(=O)c1cc2c(NCCNc3nc(N)c(C#N)s3)nc(-c3ccc(Cl)cc3Cl)cn2n1 |
89,026,160 | COc1ccc2cc(OCCOC(C)Oc3ccc(C(C=C(C)C)C(C)(C)C)cc3)ccc2c1 |
57,232,425 | CC(=O)NC[C@H]1CN(c2ccc(C(=O)c3nccn3COCC[Si](C)(C)C)cc2)C(=O)O1 |
21,187,002 | CC(=O)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 |
2,015,546 | COc1ccc(-c2coc3cc(OCC#N)ccc3c2=O)cc1 |
166,163,330 | COc1cc(C)c(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cn1 |
40,840,925 | COc1ccccc1OC[C@@H](O)CN1CCc2ccccc2C1 |
138,395,036 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#CI(F)(F)(F)F |
166,631,595 | CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21 |
145,977,858 | COc1cc(O)c(C[C@H](O)Cc2ccc(O)c(OC)c2)c(OC)c1 |
140,138,281 | O=C(NC1CC1)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 |
125,427,504 | COC(=O)[C@@]1(C)CN(C(=O)c2ccccc2)CCC1=O |
139,985,535 | NC(=O)c1cccc(-c2ccc(OC3CCCCO3)cc2)c1 |
87,850,467 | COc1cc2c(cc1O)C(=NOCc1ccc(C)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12 |
135,213,187 | C=C(C)NCCCCCN1CCCC1 |
44,725,812 | CCOc1ccc(N2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cc1 |
141,896,679 | C#C.O=C1Nc2ccc(O)cc2/C1=C/C1CCCCCCCN1 |
57,865,901 | O=C(c1ccccc1)c1ccc(-c2ccc3c(c2)c(-c2ccccc2)c(-c2ccccc2)c2cc(-c4cc5ccccc5cc4-c4ccccc4)ccc23)cc1 |
154,406,293 | CN(C)Cc1cc(OCCCCCCCCC/C=C\CCCCCCC(=O)O)cc(OCCCCCCCCC/C=C\CCCCCCC(=O)O)c1 |
99,224,777 | FC(F)OC[C@@H]1CCCNC1 |
163,416,297 | CCOC(=O)NC1C2CC(CC)CC1C1(CC1)C2C(CC)CCc1cccc(C)c1 |
167,145,059 | CC(C)n1nc(-c2cc(OC3CC3)ncc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2 |
12,212,499 | O=C(CBr)Nc1ccc(I)cc1C(=O)c1nccs1 |
39,368,970 | CC[C@@H](Sc1nc(C(F)(F)F)cc(C)c1C#N)C(=O)NC(C)C |
90,929,244 | CS(=O)(=O)C1CCCCCCC1 |
950,151 | CCN(CC)CC(=O)Nc1ccc(C)cc1C(=O)c1ccccc1 |
12,316,559 | CCCCCC(=O)c1cc2cc(C)ccc2c(O)c1O |
46,342,120 | COc1ccc(-c2noc(N3CCN(c4ncccn4)CC3)n2)cc1 |
99,982,583 | CC(C)(C)NS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1 |
92,549,298 | COCC(=O)N1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(C)=O |
141,788,924 | C=CCOc1ccc(C)cc1.CC |
130,227,730 | C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2[nH]cc(C(=O)Nc3ccccc3N)c2c1 |
140,082,843 | CCCCOC(Cc1cccc(O)c1)C(=O)OCCC |
89,096,408 | Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(N=O)c3)cc2)c(C)c1 |
168,386,165 | C=C(C)C(=O)OC1CCCC(NC(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4cccc(C(F)(F)F)c4)c4c5c(Oc6cccc(C(F)(F)F)c6)cc6c7c(cc(Oc8cccc(C(F)(F)F)c8)c(c8c(Oc9cccc(C(F)(F)F)c9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)NC2CCCC(OC(=O)C(=C)C)C2)C6=O)C1.C=C(Cl)C(=O)OCCNC(=O)C(CC(C)C)N1C(=O)c2cc(Oc3cccc(C(F)(F)F)c3)c3c4c(Oc5cccc(C(F)(F)F)c5)cc5c6c(... |
68,239,935 | O=C(NC1SC=C(c2ccc(Br)cc2)C1C(=O)O)OCc1ccccc1Cl |
160,712,239 | CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC#N)C1.[CH].[W] |
144,098,460 | CC.COC1(C)CCCN(C(C)C)C1 |
145,956,645 | CN(C)C(=S)SC(=S)N1CCN(c2cccc(Cl)c2Cl)CC1 |
93,329,424 | CCOC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)c3ccc(C)cc3)cc2)C1 |
58,626,749 | COCOC(CO[Si](C)(C)C(C)(C)C)c1ccc(Cc2cccc(Cl)c2F)cn1 |
167,075,380 | CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)c1cccc2ncc(F)cc12 |
94,186,143 | C[C@H]1CN(S(=O)(=O)N2CCN(C)CC2)C[C@H](C)O1 |
118,227,257 | CC(C)(C)OC(=O)N1CCC(n2cc(-c3cccc(Br)c3)cn2)CC1 |
167,080,810 | C=C(OCC)C1=CC2=C(c3cc(C(F)F)cc(C4(CC)CCCC4)n3)CC(Cl)N2N1C |
75,385,778 | O=C(CN1CCCS1(=O)=O)N1CCc2ccc(F)cc2C1 |
169,945,300 | COCCOCCOCCCOc1nn(C2CCC(N3C4CCC3COC4)CC2)cc1N |
67,609,490 | CC(Br)(Cc1ccco1)C(=O)O |
71,617,235 | COc1ccc(-n2cc(CCC(=O)N[C@@H](Cc3ccc4ccccc4c3)B(O)O)nn2)cc1 |
141,561,902 | CCCCCCCCCCCC1CCC(c2ccc(-c3ccc(OC(=O)C(C)(C#N)CC)cc3)cc2)CC1 |
170,670,236 | c1ccc(-c2ccc(N3c4cc5c(ccc6ccccc65)cc4B4c5cc6ccc7ccccc7c6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc7cc8ccccc8cc7c6)cc3c54)cc2)cc1 |
57,958,675 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)cc3)cc2)cc1 |
93,091,855 | CC[C@@H](C(=O)c1ccccc1)c1ccc(O[C@@H]2CCCCO2)cc1 |
23,087,809 | O=C(O)/C=C/c1ccc(Cl)cn1 |
168,143,024 | COC(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CN1CCOCC1 |
89,930,305 | CN(C)C(=O)[C@@H]1CCC(NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1 |
87,542,889 | C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4)ccc32)sc1C(=O)O)c1ccccc1C(F)(F)F |
59,322,679 | C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](COCc4ccc(C(F)(F)F)cc4)c4ccccc4)c23)C1 |
92,262,622 | CC(C)CCN(CCC(C)C)C[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 |
98,861,301 | COc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H]4C2=O)cc1 |
140,230,513 | CCCON1C(C)(C)CC(N(C(=O)COCC(=S)N(C2CC(C)(C)N(OCCC)C(C)(C)C2)C2CC(C)(C)N(OCCC)C(C)(C)C2)C2CC(C)(C)N(OCCC)C(C)(C)C2)CC1(C)C |
140,567,224 | CN1NC(C2CCC(C(C)(C)C#N)CC2)C2C3CC(C4CCCNC4)CCC3NCC21 |
67,165,690 | CSCCC1NC2(CCN(C(=O)c3cc(C)on3)CC2)N(Cc2ccccc2C#N)C1=O |
118,187,137 | C1=CCCC(C2=CC=C(N(c3ccc(-c4ccc5c(c4)c4cccc6c7ccccc7n5c64)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)CC2)=C1 |
142,717,683 | COc1cccc(NC(=O)Cc2cncc3cc(/C=C4\SC(=S)NC4=O)oc23)c1 |
67,651,507 | [H]/N=C(\N)c1ccc(N2CCC(C(c3ccoc3)C(N)(C(C)=O)C(=O)O)C2=O)cc1 |
158,933,601 | CCCCC[C@H](NC(=O)C1CCCC1)C(=O)Cn1cncc(F)c1=O.NCCCC[C@H](NC(=O)C1CCCC1)C(=O)Cn1cncc(F)c1=O |
10,946,309 | CCC(=O)NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O |
77,082,766 | CC(C)c1nc(CN2CCS(=O)(=O)CC2)co1 |
22,757,441 | CC(C)c1cc(/C=C/c2c[n+](=O)c3ccccc3n2[O-])nc(N)n1 |
156,703,902 | CSc1nc2c(c(=O)[nH]1)CCc1ccc(Br)cc1-2 |
28,390,149 | C#Cc1cccc(NC(=O)c2cc(Cl)ccc2O)c1 |
121,448,341 | Cn1c(-c2ccc(F)cc2)cc(Cl)nc1=O |
90,998,515 | O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC(F)(F)F)C1CC1)c1ccc(Cl)s1 |
125,479,803 | CC(C)[C@@](CN)(CCN(C)C)Cc1cccc2ccccc12 |
76,325,366 | COc1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2c1 |
130,441,159 | C=C/C=C(\C)NC(C)C |
88,393,798 | [N-]=[N+]=C1C(=[N+]=N)C=Cc2c1cccc2S(=O)(=O)O |
117,658,565 | CNc1nc(-c2cnccn2)nc2c(F)cc(-c3cc(F)ccc3F)cc12 |
167,579,133 | CC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCN(C2CC2)CC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCS(=O)CC1.O=C(Nc1nnc(C(=O)N2CCCCC2)o1)c1ccc(SC(F)(F)F)cc1.[CH]CNC(=O)c1nnc(NC(=O)c2ccc(SC(F)(F)F)cc2)o1.[Y] |
165,344,168 | CC(C)C(=O)N1c2ccccc2C=CC1C(C)(C)C(=O)O |
154,278,238 | CCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1 |
1,997,643 | Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 |
118,920,597 | CO[C@@H](C)[C@@H](C)OC(=O)OC(C)[C@H](C)OC(=O)OC(C)[C@H](C)OC(=O)OC(C)[C@@H](C)OC |
2,284,081 | CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1Cl |
95,631,500 | CCCN1CCCN(C(=O)N[C@@H](C)COC)CC1 |
148,765,039 | CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1cc(C)cc(-c2cc(CC(C)C)c3cc(-c4ccccc4)ccc3n2)c1.[Ir] |
155,246,144 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(Cl)cc1)c1nnc(C)n1-2 |
129,545,723 | CCn1cc(CN2CCC[C@@]3(CCC(=O)N3C[C@H]3CCCO3)CC2)cn1 |
974,731 | COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(F)c1)CC(=O)N2 |
70,886,667 | NC(=O)c1cnc(NC2=NCC(CN3CCOCC3)C=C2)cc1NC1CCc2cccc(F)c21 |
146,297,558 | Cc1nc(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C6C[C@@]6(O)CC[C@@H]5[C@H]4CC[C@]23C)[nH]c1C |
124,678,266 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cc(F)ccc1Br |
163,614,070 | CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C1(C)C.CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc2C1(C)C |
137,533,014 | Cc1ncc(C2(C(=O)N3CCCC34CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)CC2)cn1 |
141,178,838 | C=C(C(=O)/N=C/OSc1ccc(F)cc1)c1ccc(C)cc1 |
122,182,624 | O=C(O)CCCOc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 |
158,426,151 | CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCl.CCCCCCCCN(CCCCCCCC)C(=O)N(C)C(=O)O |
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