CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,566,239 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc(-c5ccc6ccccc6c5)c4)cc3)c3cccc(-c4ccccc4)c3)cc21 |
57,967,456 | O=CC1[C@H](O)C[C@@H]2OC(=O)C[C@H]12 |
100,026,124 | COC(=O)[C@H]1NCCOc2ccccc21 |
4,086,560 | NC1=NC2(CCCCC2)N(c2ccc(Br)cc2)C(N)=N1 |
70,416,697 | Clc1cccc(Cl)c1Oc1c(Cl)cccc1Cl.O=C(NCCO)c1cnccn1 |
69,216,748 | O=C1C=CC(=O)N1c1nn(CCO)c2ccccc12 |
137,492,585 | COc1ccc(Nc2ccc3c(O)c(/N=N/c4c(OC)cc(/N=N/c5cc(OC)c(/N=N/c6ccc(OC)cc6S(=O)(=O)O)cc5OC)c5cc(S(=O)(=O)O)ccc45)c(S(=O)(=O)O)cc3c2)cc1 |
66,834,802 | CC1(C)c2cc(N3CCNCC3)c(Cl)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 |
145,173,642 | CCOc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(C)c2)c1 |
125,839,337 | CCOc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 |
148,596,003 | CC(C)(C)c1cc(F)c(OC(F)(F)F)c(C(C)(C)C)c1 |
58,914,202 | [C-]#[N+]C1=C(C)C(C)(C)O/C1=C(\C#N)[N+]#[C-] |
136,759,327 | CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc(Br)ccc1O |
72,737,615 | NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O |
67,052,093 | O=C(CN1CCNCC1)Nc1nc(-c2cccs2)ncc1-c1nccs1 |
98,152,339 | CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 |
5,455,759 | CCOc1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2CC)cc1 |
3,538,946 | Cc1ccc(C)c(NCn2cncn2)c1 |
144,431,343 | CC.CC(C)CC1OC(C)(c2ccccc2)C1C |
28,632,852 | CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(OC)c(OC)c1 |
138,516,321 | COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(OC6C[C@@H](O)C(O)CO6)cc(O)cc5o4)ccc3O[C@@H]2C)ccc1O |
87,349,797 | COc1ccc(-c2cc(N3CCC(N(C(=O)O)C(C)N(C)C)C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC |
122,665,844 | c1ccc(-c2nc(-c3ccnc(-c4nc5ccccc5c5c4ccc4ccccc45)c3)nc(-c3ccccn3)n2)nc1 |
51,388,451 | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4nc(C)c(Cl)c4C)[C@H]3SC2)s1 |
46,369,423 | CCCN1C(SCc2ccc([N+](=O)[O-])cc2)=NS(=O)(=O)c2ccccc21 |
21,617,675 | CCCCCCCCCCCCCCC(CC(CCCCCCCC)CCCCCCCCCC)C(=O)O |
136,051,750 | CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)C1CCCC1 |
821,693 | Nn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O |
143,305,872 | CC1NN(c2ccccn2)C(n2cccc2)=C1C=O |
5,093,914 | CC(C)(CCC(=O)c1ccc(Br)cc1)[N+](=O)[O-] |
70,162,872 | C=CCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1 |
124,801,227 | CCO[C@@H]1CCOC2(C1)CN(Cc1nc(C)cs1)C2 |
59,300,907 | CCCCCN1C(=O)C(C)(C)c2cc3[nH]c(CN)nc3cc21 |
25,402,928 | COc1ccc([C@H]2CCCN2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 |
11,642,708 | CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O)O[C@@H]1COCCOCCOCCOCc1ccc2ccccc2c1 |
125,966,818 | CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4c(C)cccc4CC)c3C)C2=O)c1 |
135,256,943 | CCC1CCCC[C@@H]1C(F)(F)F |
139,858,450 | CCCc1ccc(-c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1 |
139,728,549 | C=CCCCCCC[Si](Cl)(Cl)c1ccccc1 |
95,082,869 | COc1ccc(C(=O)N2c3cc(CNS(=O)(=O)c4ccc(Cl)cc4)ccc3C[C@H]2C)cc1 |
129,592,112 | O=C(/C=C/c1cnc[nH]1)N1CC[C@H](Cc2ccccc2)[C@@H](O)C1 |
136,800,567 | O=C1CC(c2ccco2)CC(O)=C1C1=N[C@H]2CCCC[C@@H]2N1 |
59,285,747 | O=C(c1ccc2cnccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 |
54,677,392 | CCn1c(C)cc(O)c(C(c2cc(OC)c(OC)cc2OC)c2c(O)cc(C)n(CC)c2=O)c1=O |
88,171,442 | C=C(C)C(=O)OCCOc1ccc(Oc2ccc(OCC3CO3)cc2)cc1 |
129,452,795 | COC(=O)[C@]12NN[C@H](C(=O)OCc3ccccc3)OC1=CC1=CC(Cl)=CC[C@@H]12 |
157,343,701 | COc1cc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)ccc1-c1nnc(C)o1.COc1cc(-c2nnc(-c3ccccn3)o2)ccc1-c1cccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1.COc1cc(-c2nnc(C)o2)ccc1-c1cccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1.COc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1-c1ccc(-c2nnc(C)o2)cc1.Cc1nnc(-... |
129,264,409 | c1ccc(N(c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)c2ccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)cc2)cc1 |
117,692,479 | CC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3(F)F)nc12 |
9,452,936 | CC[C@@]1(c2ccc(OC)cc2)NC(=O)N([C@@H](C)C(=O)NC2CCCC2)C1=O |
129,434,432 | S=C(NC[C@@H]1CCCO1)NN=CC1CCCCC1 |
144,065,955 | CC(C)c1c(Nc2ccc(C#N)cc2F)nc[nH]c1=O |
66,625,489 | CCOC(=O)CNc1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1 |
92,218,809 | O=C(N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1 |
3,656,473 | CC1(C)C2CCC1(C)C(OC(=O)Cc1ccccc1)C2 |
22,858,433 | CC(C)(C)OC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
138,558,694 | COC(=O)C(C)(C)Cn1cc(-c2cc(F)c(NC(=O)c3c(OCc4ccc(OC)cc4)nc(CS(=O)O)nc3OCc3ccc(OC)cc3)c(F)c2)nn1 |
129,098,502 | CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(F)cccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 |
901,356 | CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(F)cc1 |
160,320,251 | CC.CC.O=C(Nc1ccccc1)NC1CCC(Oc2ccccc2)CC1 |
19,773,848 | O=S(=O)(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(F)cc1 |
11,193,214 | O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCCCN(CCC(=O)NCCO)Cc1ccc(O)cc1 |
92,576,664 | O[C@H](CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 |
41,295,127 | CCOc1ccc(C(C)=O)cc1COC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)cc1 |
143,129,141 | CCc1ccc(Cc2ccc(C)cc2)c(C(F)(F)F)c1 |
70,013,605 | CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C |
92,505,819 | Cc1oc(-c2ccc(Cl)cc2)nc1C[S@+]([O-])CC(=O)NCCCN1CCOCC1 |
131,754,539 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
13,605,281 | O=C(O)C(CSc1ccccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O |
2,935,023 | O=C(CCC1CCCCC1)Nc1ccccc1C(=O)O |
32,467,364 | COCCNC(=O)c1ccccc1NC(=O)CSc1ccc(OC)cc1 |
167,054,179 | CC(C)(C)OC(=O)N1CCC(CCN(C(=O)C(F)(F)F)C(C(=O)NCc2ccncc2)c2ccc3c(c2)OCO3)CC1 |
166,646,642 | CCC(F)(F)OC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cn1 |
10,157,855 | O=C(NNC(=O)c1cccnc1Oc1ccccc1)c1ccc(C(F)(F)F)cc1 |
154,342,009 | [B]C1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F |
20,884,325 | CCc1nn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(=O)c2cc3sccc3n12 |
86,647,418 | CC(C)(C)OC(=O)NCc1cncc(C2CC2)c1 |
126,265,162 | Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4cccc(OCC(=O)Nc5ccccc5C)c4)cc3)cs2)cc1 |
165,390,075 | CCCC#CCCCCCC(OCCCCCCC)OCCCCCCC |
153,386,374 | NC(=O)C(=O)C(Cc1ccoc1)NC(=O)c1ccnn1-c1cccnc1 |
7,709,624 | Cc1cccc(-n2c3c(c(=O)[nH]c2=O)CN(CCc2ccccc2)CN3)c1C |
134,178,283 | C=NC(=C)/C(F)=C\CC(Cl)C(C)Cl |
88,171,862 | ClCCCl.FC(F)(Cl)C(F)(Cl)Cl |
98,162,229 | CC12[C@@H]3C4CCC5[C@@H]3C1(C)[C@@H]5[C@@H]42 |
130,456,768 | CC[C@H](O[C@@H]1OC(C)[C@H](O)C(O)C1O)C(O)C(O)[C@@H](C)C(O)CO |
100,641,646 | CC(C)C(NC(=O)Cc1ccc(Cl)cc1F)C(C)C |
17,639,069 | CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1cccc(Br)c1 |
8,200,753 | COc1ccc(CN2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1 |
122,245,558 | Cc1nc(N2CCC(Nc3ncnc4ccc(F)cc34)CC2)cc(C(F)(F)F)n1 |
22,279,736 | CC(N)(CO)CCc1ccc(C#CCOc2cccc(Cl)c2)s1 |
142,370,852 | c1cnc2c(c1)ccc1ccc(-c3cccc4c5ccccc5nn34)nc12 |
10,727,334 | [O-][n+]1ccc2c(Br)coc2c1 |
4,186,199 | COc1ccc(NC(C)=O)cc1Nc1ccccc1 |
142,324,993 | CN(C)CCCC1CCN(c2ccc(C(=O)N(C)CCO)c(Cl)n2)CC1 |
740,985 | O=[N+]([O-])c1ccccc1CN1CCN(C[C@@H]2CC=CCC2)CC1 |
99,802,624 | COCN1C(=O)CCc2cc(NC(=O)N3CCN(c4cccc(C)c4)CC3)ccc21 |
143,426,184 | CC.CCC.CCCC.CCCCC.Cc1ccc(-c2ccc3ccccc3c2)cc1.Cc1ccc(/C=C/c2ccc(B(c3ccccc3)c3ccc(-c4ccc5ccccc5c4)cc3)cc2)cc1.Cc1ccccc1 |
67,183,046 | CC(C)c1ccc(N(Cc2cnn(CC3=CSC4=NCCN34)c2)C(=O)C2CCCc3c(OCc4ccccc4)cccc32)cn1 |
57,663,930 | O=C(Nc1ccc(-c2ccncc2)cc1)N[C@H](CO)c1ccc(Cl)s1 |
166,118,396 | NCCOC1CC(COCc2ccccc2)C1 |
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