CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,297,442 | c1ccc(-c2ccc(-c3cccc4ccccc34)cc2N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc1 |
124,327,862 | COc1ccc(OC)c(C[C@H]2SC(=O)N(CCCc3ccccc3)C2=O)c1 |
156,490,925 | CC1C2CC(C1I)C1(COCO1)C2 |
87,526,132 | CC(C)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(OC(C)C)cc3)cn2)SC1=S |
157,293,795 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc21.c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(... |
19,090,999 | O=C(O)C1(CCCCCC2(C(=O)O)CCCC2)CCCCC1 |
124,583,406 | CCOC(=O)[C@H]1C[C@@]12CCN(C(=O)OC(C)(C)C)C2 |
135,665,145 | O=C1N=c2ccc(O)cc2=N1 |
95,204,677 | CC[C@H](CNC1CSCCSC1)N1CCOCC1 |
67,357,824 | Cc1cccc(C2c3ccsc3CCN2C(=O)CCC(=O)N2CCCC2c2ccccn2)c1 |
58,941,992 | O=C(Nc1cccc(C(OC[C@@H]2CCCN2)(C(F)(F)F)C(F)(F)F)c1)c1cccnc1NCc1ccnc2[nH]ccc12 |
142,152,944 | CCCS(=O)(=O)Nc1cccc(CC2Cc3nc(N)nc(-c4ccco4)c3N=N2)c1 |
50,843,559 | COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCN(c3ccccc3)CC2)n1 |
14,404,550 | CCCSc1cc(OCCCCCSc2ccc(Br)cc2)ccc1C |
121,252,474 | Cc1cc(C)c(Oc2nc(-c3ccc(F)c(F)c3)ccc2C(=O)NS(=O)(=O)c2ccc[nH]c2=O)c(C)c1 |
141,268,257 | CCC(CCOOC(C)(C)C)c1ccccc1C(CC)CCOOC(C)(C)C |
140,110,881 | C[C@H](NC(=O)Cc1c(CN(C)C(=O)C2CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1 |
86,581,078 | CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-n3cc(C(=O)N[C@H](CO)c4ccc(F)cc4)ncc3=O)cc12 |
76,849,037 | O=C(Nc1cncnc1)c1ccccc1C(F)(F)F |
12,150,661 | COC(=O)c1ccc(/C=C/c2ccccc2)o1 |
153,581,764 | O=C(NC1(c2ccc3c(c2)CC2CCC2N3)CC1)c1ccc(F)cc1 |
138,554,807 | N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccc(C(F)(F)F)cc1-n1c2ccccc2c2cc(-c3ccccc3C#N)ccc21 |
162,481,732 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)ccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)n2)cc1 |
20,438,736 | CC(=O)C1(c2ccccc2)CCN(CCCOc2cccc3c2NC(=O)CC3)CC1 |
136,599,990 | CC1O[C@@](O)(c2cnc3c(=O)[nH]c(N)nn23)[C@](C)(O)[C@@H]1O |
156,344,470 | c1ccc(-c2c3ccccc3c(-c3ccc(-c4nc(-c5cc6ccccc6s5)nc(-c5cccc6c5sc5ccccc56)n4)cc3)c3ccccc23)cc1 |
67,958,374 | O=C(O)c1cc(Cl)cnc1N1CCC(Oc2ccccc2)C1 |
86,273,755 | O=C(CCCOCc1ccccc1)N[C@H]1CNC1=O |
70,306,088 | C1=CCC(C(Nc2ccccc2)[Si]c2ccccc2)=C1 |
97,380,426 | O=C(NCc1ccco1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cccs2)C1 |
135,905,810 | COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)n2ncnc2N3)c1OC |
145,458,395 | CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O |
69,132,436 | Cc1ccc(CCC(C)C(=O)O)cc1[N+](=O)[O-] |
154,571,994 | CCC(=O)N1CC[C@@H](Nc2nccc(Oc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)n2)C1 |
158,342,513 | c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-n6c(-c7ccc(-c8cnccn8)cc7)nc7ccccc76)cc5)ccc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-n6c(-c7ccc(-c8ncccn8)cc7)nc7ccccc76)cc5)ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-n5c(-c6cccc(-c7cnccn7)c6)nc6ccccc65)cc4)cc... |
144,984,918 | O=P(C1=CCCC=C1)(c1ccccc1)c1ccc2cc(-c3ccc(-c4nc5c6c(c7c(c5c5ccccc45)C=CCC7)CCCC=C6)cc3)ccc2c1 |
135,333,757 | CCNc1c(C(=O)O)cccc1-c1cc(NCCn2c(C)cc3c(OC)cccc32)ncn1 |
125,144,054 | CCCC[C@H](C)C(=O)N[C@H](C(N)=O)[C@H](C)c1ccccc1 |
143,212,858 | Cc1ccccc1[SiH](c1ccccc1)(c1ccccc1)c1ccccc1C |
129,026,066 | C[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2-n2nccn2)C1CNc1ccc(C(F)(F)F)cn1 |
162,462,061 | CCCc1cccc(C(C)Cc2cccc(C(C)Cc3ccc(Oc4cc(CCC)ccc4O)cc3)c2)c1 |
71,393,470 | CCCn1ccs/c1=N\c1ccc(Cl)cc1C |
118,243,910 | CC1CCC(Oc2ccc3nc(C(C)O)ccc3c2C(F)(F)F)CC1 |
28,406,839 | CCC[C@H]1[C@H]2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N |
20,854,460 | CCc1ccccc1Nc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1 |
21,277,119 | COP1(=O)Oc2cc3ccccc3cc2O1 |
158,052,952 | CC1(C)OB(c2ccnc(C(F)(F)F)n2)OC1(C)C.O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2 |
118,396,693 | N#Cc1cccc2c3ccccc3n(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c3oc3ccccc34)c12 |
34,612,420 | COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(C(C)C)no2)c1 |
146,364,862 | COc1nc(-c2ccco2)c2c(n1)C(Cc1cccc(Cl)c1F)OC2=O |
88,303,387 | C=C1[C-]=c2ccccc2=C1.Cc1[c-][nH]c2cccc(C)c12.[Cl-].[Cl-].[Ti+4] |
90,769,643 | CC.CCCOC(C)=O.CCCOC(C)=O.c1ccccc1 |
58,346,441 | CCN1CCC(n2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1 |
46,340,401 | CCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccccc1 |
135,239,581 | CCCCCCCc1c2ccccc2c(CCCCCCC)c2c(Oc3cccc4c(CCCCCCC)c5ccccc5c(CCCCCCC)c34)cccc12 |
59,810,871 | COc1cc(C(=O)/C=C/N(C)C)ccc1OC(F)F |
143,714,123 | CSc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C |
89,604,871 | C#Cc1cc(C)cc(C)c1C1=C(OC(=O)OCC)C2(CCN(OC)CC2)NC1=O |
144,476,667 | CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCCC3N(Cc3ccc(F)cc3)C1=O)N2 |
93,015,595 | O=C(CSc1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1 |
162,667,695 | COc1ccc(-c2nnc3ccc(-c4cc(OC)c(OC)c(OC)c4)cn23)cc1O |
70,152,421 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C |
147,212,834 | CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O |
68,414,133 | CCNC1CN(c2nc(C)c(C(=O)OCC)s2)CCC1NC(=O)c1nc(Cl)c(CC)[nH]1 |
122,159,802 | CCCN1CCN(c2ccnc(C)c2)CC1 |
70,342,772 | CC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)Nc4ccncc4C)cc3c2C1=O |
164,009,144 | O=c1ccc(-c2ccc(Nc3ccnnc3)cc2)n[nH]1 |
122,565,742 | CCN(CCOc1cccc(C)c1)C(=O)c1ccc(-c2cnn(CC)c2)cc1 |
11,257,707 | O=C(NC(=S)Nc1ccc(Cc2ccccc2)cc1)c1cc2cnccc2o1 |
25,559,306 | Cc1cccc(C(C)C)c1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 |
121,459,051 | CNC(=O)CCCCCN1C(=O)CC(SCCC(=O)NCCCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)C1=O |
93,136,962 | C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccccn1 |
89,510,954 | CCOCC1(F)CCN(CCCc2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1 |
17,534,426 | Cc1nn(C)c(C)c1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 |
70,977,955 | Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3nonc3c2)n1 |
100,021,359 | CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(N)C(=O)O)cc1 |
115,620,560 | Ic1cnc(NCCCc2ccccc2)nc1 |
130,475,812 | C=C(OC(=O)O)C(F)F |
161,771,326 | C.C.C.C.CCC.CCC.CCC.CCC.CCC(C)(C)O.CCC(C)C.CCCCC.CCCCC.CCCCC.CCc1ccc(CN(CN)CN)cc1.CCc1ccc(CN(CN)CN)cc1.CCc1ccc(CN)cc1.CCc1ccccc1 |
22,153,661 | CCC[Si]1CCCCO1.CC[Si]1(CC)CCCCO1 |
118,048,583 | CCC(C)(C)c1ccc(OC(C)OCCOc2ccc(-c3ccccc3)cc2)cc1 |
146,485,947 | O=C(O)N1CCC[C@@H](Nc2cc(Br)cc(C(F)(F)F)c2)C1 |
164,579,105 | Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N[C@H]3CCOC3)c(Br)c(Cl)c2n1 |
19,436,839 | COC(=O)c1sc2c(c1C)c1ccccc1n2Cc1ccccc1 |
52,170,241 | CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1 |
125,428,741 | COc1cc([C@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)ccc1O |
9,997,392 | CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccnc(SC)n1 |
88,389,967 | CCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CO |
21,386,606 | CCCCOc1ccc(S(=O)(=O)Oc2ccc(N)c([N+](=O)[O-])c2)cc1 |
17,876,217 | COc1ccc(-c2oc(Cc3ccccc3)nc2NS(=O)(=O)c2ccccc2)cc1 |
170,441,465 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4cc(-c4ccccc4)c4c(-c6ccccc6)nn(-c6ccccc6)c45)n3)c2)cc1 |
68,203,662 | CC(C)(N)C(=O)N1CCN(Cc2cc3c(N)nc(-c4cccc5[nH]ncc45)nc3s2)CC1 |
146,417,884 | NCC(=CF)COc1ccc(-c2nc3ccc(Cl)cc3s2)cc1F |
122,643,969 | CCCN(c1cc(F)cc(OC)c1)c1ccc2ncc(-c3cnn(CCO)c3)nc2c1 |
139,934,153 | CC(c1ccc(O)c([N+](=O)[O-])c1)(c1ccc(O)c([N+](=O)[O-])c1)c1cccc2ccccc12 |
16,024,746 | Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCC4CCCO4)cc32)c1 |
85,869,599 | O=C(COCc1ccccc1)c1cc(-c2ccccc2)nnc1Cl |
749,778 | CC(C)Oc1ccc(-c2ccc(OC(C)C)cc2)cc1 |
7,243,688 | CCCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O |
57,486,765 | Cc1ccc(N)c2cc(C)n(Cc3ccc(O)c(C(=O)c4ccc(F)cc4)c3)c12 |
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