CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
134,390,131 | NC/C(=C\CCC1CCOC1)CCCc1ccc(Cl)cc1F |
86,346,173 | CCOc1ccc(Cc2cc([C@@]34O[C@@](CO)(CS3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 |
118,244,517 | NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCN)C(=O)NCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1 |
513,547 | CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](O)[C@@H]1O)C(N)=O |
46,317,481 | COC(=O)c1cccc(-c2cccnc2)n1 |
140,399,117 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@]1(N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C(=O)[C@H](C)NC(=O)CNC(=O)OC(C)(C)C |
6,468,874 | O=C(CN1CCc2ccccc2C1)Nc1ccc(Cl)cn1 |
50,844,466 | CCCn1cnc2cc(CNC(=O)/C=C/c3ccccc3Cl)ccc21 |
142,360,571 | CC.CC(O)c1cccc(OCC2CC2)c1.OCCOCCS |
1,250,362 | NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccccc2F)cc1 |
68,927,316 | CC(C)(C)OC(=O)CNCC1(C(=O)O)CC1 |
170,684,166 | c1ccc(-c2ccc(N3c4cc(N(c5ccccc5)c5ccccc5)cc5c4B(c4ccc(N(c6ccccc6)c6ccccc6)cc4N5c4cccc(-c5ccccc5)c4)c4ccc5c(c43)c3ccccc3n5-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1 |
68,655,900 | NC(=O)c1sccc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1 |
144,990,463 | C=CC.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)c5ccccc45)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)cc1 |
50,983,955 | Cc1noc(C)c1-n1c(Cc2ccncc2)n[nH]c1=O |
23,054,998 | CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CN)C(=O)O |
59,534,135 | CCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1 |
155,782,741 | CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@@H](N)C(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1 |
42,613,775 | [H]N=S(=O)(OCC)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1 |
117,924,151 | Brc1ccc2c(C#Cc3cccs3)c(Br)ccc2c1C#Cc1cccs1 |
163,614,644 | CC1C2CCC(CC2)[C@H]1C.CC1CCC2(CC1)CC(C)(C)CC(C)(C)C2.CC1CCC2(CC1)CCC(C)(C)CC2.CC1CCC2(CCCCC2)CC1.CCC1(C)CC(C)(C)C(C)(C)C1.CCC12CC3CC(CC(C)(C3)C1)C2.C[C@@H]1C2CCC(CC2)C1(C)C.C[C@H]1CC2CCC1(C)CC2.C[C@H]1CC2CCC1CC2 |
89,135,546 | C[C@@H](O[C@H]1CN2C(=O)CC(c3ccnc(F)c3)C[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
118,286,251 | CCOP(=O)(OCC)C(/C=C/C(=O)O)CC |
126,727,178 | C=C(C)c1cc(-c2cc(C(C)=O)c(-c3c(C)cccc3OC(C)C)s2)sc1-c1c(C)cccc1C |
161,162,581 | C=C(C)C(=O)OC.C=C(C)C(=O)OCc1ccccc1.C=C(C)C(C)=O.C=C(C)C(C)=O.CC(=O)/C=C/C(=O)Oc1ccccc1.CC(C)(C)/C=C/C(=O)OC(C)(C)C.CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)/C=C/C(=O)OC(C)C.CC(C)OC(=O)/C=C/C(=O)OC(C)C.Cc1cc(C)c(N2C=CN(c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)[CH-]2)c(C)c1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-... |
141,409,505 | N#Cc1ccc(Cn2nc3c(Cl)cccn3c2=O)cc1 |
143,309,714 | C=N/C(NS(=O)(=O)c1ccccc1Cl)=C(\N=C)c1ccc(COc2ccc3c(c2)CCCC3)cc1 |
146,263,817 | COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)NC(C(=O)NC4C(=O)N5C4SC(C)(C)C5C(=O)O)c4ccc(O)cc4)ccc3Cl)c(=O)oc12 |
124,810,668 | Cc1ncsc1CN1CCC2(CC1)OCC[C@H]2CCOc1ccccn1 |
88,182,075 | CO/C=C(\C(=O)OC)c1ccccc1COC(=O)Nc1cccc(C(F)(F)F)c1 |
169,595,847 | COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCNC3=O)C4(C)C)C3CCCCC3)cc12 |
9,234,506 | C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C)cc1 |
45,374,455 | CCOC(=O)N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)CC1 |
88,670,831 | CC(O)(CN)C(C)(C)C(=O)O |
16,114,196 | CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12CCCc1ccc(C(=O)N2CCOCC2)cc1 |
55,300,421 | C1CC2CC(C1)C1NC1C2 |
134,799,366 | O=C1NC2(CCN(C(=O)OCc3ccccc3)C2)N=C1c1ccccn1 |
146,603,290 | C/C(N)=C1\C=C(\N)Cc2ccc(cc2)-c2ccc(cc2)-c2c(F)c(F)c(c(F)c2F)-c2ccc(cc2)-c2cc(N)c(cc2N)-c2ccc(cc2)-c2ccc(cc2)-c2c(F)c(F)c(c(F)c2F)-c2ccc1cc2 |
118,574,720 | CC(COc1c(Cl)cc(F)cc1Cl)NC(=O)c1cc(=O)[nH]c(=O)[nH]1 |
167,451,426 | O=C(/C=C/c1ccc(Cl)cc1Cl)c1cccc(Br)c1O |
22,822,711 | CCOC(=O)C(NC(C)C(=O)N1CCC[C@H]1C(=O)O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |
146,364,651 | C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C(=C)C#N)COC(=O)C(=C)C#N |
58,892,660 | CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3/N=C/c3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 |
167,445,538 | COCOc1cc(OC)cc(OCOC)c1C(=O)/C=C/c1ccc(F)c(F)c1 |
162,061,413 | C#Cc1cc(C#N)cc(C#N)c1.C#N.Cc1cc(F)c(F)c(F)c1F.FC(F)(F)c1cccc(C(F)(F)F)c1C(F)(F)F.FC(F)(F)c1ccccc1.FC(F)(F)c1ccccc1C(F)(F)F.N#Cc1cccc(C#N)c1C#N.N#Cc1ccccc1.N#Cc1ccccc1C#N.O=C(c1cccc(C(=O)C(F)(F)F)c1)C(F)(F)F.c1ccc2c(c1)c1ccccc1c1nccnc21.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccncc1.c1cnc2ccncc2c1.c... |
100,285,580 | O=S(=O)(N[C@H](c1cccs1)C1CC(O)C1)N1CCOCC1 |
70,925,019 | CC(=O)Nc1ccc(-c2cc(-c3ccc(C)o3)c(C#N)c(OCC(=O)O)n2)cc1 |
137,277,018 | CO[C@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(O[C@H](C)n1cnc2c(=O)[nH]c(N)nc21)[C@H](N)O |
136,044,630 | C/C(=N/NC(N)=S)c1cc(O)ccc1O |
170,172,274 | Cc1nc(-c2ccc(C3N(C)c4ccc(F)cc4C(=O)N3c3c(O)cccc3O)s2)cs1 |
140,836,706 | c1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cc6)ccc5-4)c4ccccc4-c4c3c3c5ccccc5ccc3c3ccccc43)cc2)cc1 |
53,573,728 | O=C(CCNC(=O)Nc1nncs1)Nc1ccncc1 |
155,271,298 | CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1-c1ccc(C)s1 |
46,685,901 | O=C(NCc1ccccc1)c1nnc(Cn2cc([N+](=O)[O-])ccc2=O)s1 |
30,167,543 | CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2C)cc1 |
146,597,949 | Cc1ccc2cnn(C)c2c1-c1c(Cl)cc2c(N3CCC4(CNC4)C3)nc(OCC3CCCN3C)nc2c1F |
58,114,633 | CCCCC(CC)CSCCCSc1cccc(C#N)c1C#N |
135,239,661 | CCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCC)c2c(C)cccc12 |
58,993,540 | CC(C)(C)OC(=O)N1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccc(F)cc2Br)CC1 |
122,522,017 | COc1ccc(N(c2cc(C)c(OC)c(C)c2)c2ccc3c(c2)C2(c4cc(N(c5ccc(OC)c(C)c5)c5cc(C)c(OC)c(C)c5)ccc4-c4ccc(N(c5cc(C)c(OC)c(C)c5)c5cc(C)c(OC)c(C)c5)cc42)c2cc(N(c4cc(C)c(OC)c(C)c4)c4cc(C)c(OC)c(C)c4)ccc2-3)cc1C |
10,397,503 | O=Cc1c(Cl)cccc1C(=O)O |
169,733,709 | COCC[S+]([O-])CSc1nc(-c2cnc3cnccn23)cc(-c2ccnn2C)c1C#N |
70,968,382 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=Cc5cccc(OCCCn6ccnc6)c5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 |
135,210,175 | CCCC(CCCCCC(CCC(C)P(=O)(OCC)OCC)P(=O)(OCC)OCC)P(=O)(OCC)OCC |
125,017,444 | O=C(c1cccnc1)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 |
41,153,276 | CCCn1c(=O)c2ccccc2n2c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)nnc12 |
155,532,271 | CCCCCCCCCCNn1nnc2ccccc21 |
135,934,310 | COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(SC)cc1)C1=C(C[C@@H](C)CC1=O)N2 |
118,168,158 | Cc1ccc(-c2cnc3c(-c4cnn(C)c4)cc(C(=O)NCc4ccn(C)c(=O)c4)cn23)s1 |
21,246,557 | Cc1csc(-c2ccsc2-c2ccc(F)cc2)c1 |
89,154,600 | C/C=C(/Br)C1=C(C)C(C)N(C(=O)c2cc3ccc(Br)cn3n2)CC1 |
87,671,264 | CCCC1CCN(C(=O)C(CCn2cccc2C#N)N(OC(=O)C(C)C2CCCCN2C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)S(=O)(=O)c2c(Cl)cccc2Cl)CC1 |
94,336,025 | CC[C@H](C)NC(=O)CSCc1cccc(Cl)c1 |
53,733,257 | C[C@H](CCc1cccc(C(F)(F)F)c1)N[C@@H](C)c1cccc2ccccc12 |
167,222,310 | CC1Cc2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n2[C@@H]1c1cnc(-c2ccc(NC(=O)OC(C)(C)C)nc2F)[nH]1 |
55,219,246 | CC1C(=O)NCCN1C(=O)Nc1cccc(Cl)c1 |
68,437,834 | CCS(=O)(=O)c1ccc(N(C)C(=O)O)cc1[C@H]1CCCN1C(=O)[C@@H](Nc1ccc2c(N)nccc2c1)c1cc(OC)c(F)cc1F |
167,366,967 | CCOC(=O)CCc1cnc2ccc(-c3cn[nH]c3-c3cccc(C)n3)nc2c1 |
20,566,563 | C#CCOc1ccc(CCOc2ccc(NC(=O)N(C)C)cc2Cl)cc1 |
99,629,788 | O=S(=O)(c1cnn(C2CCOCC2)c1)N1CCc2sccc2C1 |
167,601,060 | COc1ncc(F)cc1S(=O)(=O)Cc1ccc(F)c(-c2ccc3c(C(=O)Nc4cnn(C)c4)[nH]nc3c2F)c1F |
17,598,643 | CCCCOc1ccc(N2CCn3c(nc4cc(NC(=O)c5cccnc5)ccc43)C2)cc1 |
21,953,529 | ONCc1ccc(I)cc1 |
118,478,928 | CC/C(N)=N\C(=O)c1nc(Br)cnc1N |
36,079,253 | O=C1c2ccccc2-c2nn(C[C@H](O)COCc3ccc4c(c3)OCO4)c3cccc1c23 |
162,658,621 | CNc1ncc2c(-c3cc(OC)cc(OC)c3)noc2n1 |
130,383,271 | CCCCC(C)(CC)c1cnsc1 |
161,163,965 | CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCCCCOP(C)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y] |
57,666,104 | CCCN(CC(O)C(CC)NC(C)=O)N[SH+][O-] |
11,770,641 | BrCC1OCC(c2ccccc2)O1 |
18,392,609 | CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)cc1)S(=O)(=O)c1cccnc1 |
153,310,580 | CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1ccccc1.CC(C)c1cccc(C(C)C)c1C1C=CN=C1c1ccccc1.[Ir] |
45,814,589 | O=C(Nc1cn[nH]c1)C1=CN2CCS(=O)(=O)N=C2C=C1 |
70,400,113 | O=[N+]([O-])C=Cc1ccc(O)c(Br)c1Br |
166,538,122 | C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OC(F)F)c(F)c4F)c3n2)C1 |
58,748,552 | CNC(=O)c1ccccc1Nc1nc(NC)ncc1Br |
99,857,176 | O=C(NCC[C@@H](O)c1ccccc1)c1cccc2n[nH]nc12 |
170,043,448 | C=C(/C=C\C)OC(C)(C)OC(C)N(OCCOCc1c(Cl)cccc1Cl)C(=O)O |
99,690,852 | O[C@@H](COc1ccc(Br)cc1Br)CN1CCN(C[C@@H](O)COc2ccc(Br)cc2Br)CC1 |
125,482,752 | COC(=O)c1cccc2c1[C@@H](Cl)[C@H](Cl)c1ccc(Cl)cc1-2 |
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