CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,739,807 | Cc1ncc2nc(CCc3nc(N4CCCC4=O)cn3CC(F)F)nn2c1C |
163,274,841 | C=C/C=C(\C=C)c1nc(C)c2cc(OC)c(OC)cc2n1.CC |
121,291,134 | [N-]=[N+]=N[C@H]1CS(=O)(=O)SC[C@H]1N=[N+]=[N-] |
67,606,198 | CCCC(=O)N(C(=O)[C@@H](N)CC(C)C)[C@@H](Cc1ccccc1)C(=O)NC |
126,105,100 | CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCC2)cc1 |
5,764,724 | Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C/c1ccc(OCc2cccc3ccccc23)cc1 |
9,234,813 | O=C(CC1CCCC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 |
68,628,233 | CC(O)c1ccnc2ccc(C#N)cc12 |
71,508,997 | COc1cc(O)c(C(CC(=O)N2CCOC(C(F)(F)F)C2)c2ccc3c(c2)CC(=O)N3)c(OC)c1 |
118,569,483 | COC[C@H]1C[C@@H](c2cc3ccc4cc(-c5ccc6c(c5)OCc5[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc5-6)ccc4c3[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1 |
123,453,389 | COc1ccc(-c2ccc(N3CCN(CCNC(=O)OCC(N)=O)CC3)nc2)cc1 |
2,234,093 | Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2nccs2)n1 |
18,980,635 | C/C(=C/C=O)c1ccc2c(c1)C(C)(C)CCC2(C)C |
16,086,034 | NC1CCCC(NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1 |
89,875,586 | CC(N[S@+]([O-])C(C)(C)C)c1ccc(OCC(C)(F)F)c(Cl)c1 |
46,889,814 | CSc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1C |
134,431,009 | CCOC(=O)C1CCC=C(OS(=O)(=O)C(F)(F)F)C1 |
154,215,376 | C1=C(C2=CCCCCCCS2)CCCCCCC1 |
154,315,777 | CCC(=O)OC1N=C(c2ccccc2)c2ccc(F)cc2N(CC(F)(F)F)C1=O |
134,542,123 | COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1ccncn1 |
118,307,431 | CC1(C)Cc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C(C)(C)N1 |
100,618,290 | CC(C)[C@H](C)C(=O)NCCc1cncn1C |
100,555,389 | Cc1ccccc1OC[C@@H](C)NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 |
164,082,374 | ClC1=CC2C(=c3ccccc3=CC2Br)N=C1 |
69,467,691 | COCCCCC(O)(c1cccc(C(C)C)c1)C1CCCNC1.OC(CCCCC1CC1)(c1cccc(Cl)c1)C1CCCNC1 |
121,425,191 | c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(Nc4ccc(-c5cccc6c5oc5ccccc56)cc4)ccc32)cc1 |
15,068,905 | COc1ccc(-c2nccc3cc(C)ccc23)cc1OC |
70,500,524 | CC1(CCC#N)Nc2ccccc2C1Cc1cccnc1 |
135,721,170 | CCCCc1[nH]nc2c(=O)[nH]c(Cc3c(Cl)cccc3Cl)nc12 |
157,076,430 | C1CSCCO1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Cc1cc(C)c([I+]c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c([S+]2CCOCC2)c(C)c1 |
157,245,207 | C=P(C)(C)CC[C@@]1(C)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@@]12CO[C@@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@@H]2O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@@](C)(O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc... |
145,136,086 | CC(C)(C)OC(=O)c1ccc(COc2cccc([C@@](O)(Sc3ccccc3)C(=O)OCC3CCN(Cc4ccccc4)CC3)c2)cc1 |
164,631,588 | O=C1COc2ccc3c(c2)CCN(C(=O)c2ccc(O)cc2)[C@H]3c2cccc(c2)OCCCN1 |
142,388,714 | CC.CCc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCc4ccc(C(=O)O)cc4)C5)c3C)c2Cl)n(C)c1CCC(C)C |
140,180,329 | CC(C)COc1ccccc1C(N1NC(=O)CC1(C)C)C(F)(F)F |
170,226,323 | CCCCN1C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Sc2ccc(C(=O)CC(C)(C)C)cc2)C(C)(C)c2ccccc21 |
1,129,885 | CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2 |
68,997,251 | O=S(=O)(c1ccc2ccccc2c1)N1C2CCCC(N3CCNCC3)C2CC1(c1cccc2c1ccn2S(=O)(=O)c1ccccc1)c1nccn2cccc12 |
118,608,700 | CC1C(=O)N(C)c2cnc(Nc3cccc(C(=O)Nc4ccc(C#N)cc4)c3)cc2N1C1CCOCC1 |
59,509,871 | CCC(C)(C)C(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O |
124,207,138 | CC(C)n1cnnc1CN(C)C(=O)NC1CCS(=O)(=O)CC1 |
1,261,759 | N#CC1=C(N)Oc2oc3ccccc3c(=O)c2[C@@H]1c1cccc(COc2ccc(Cl)cc2)c1 |
118,474,433 | Cc1cc(-c2ccccc2-c2nccs2)cc2c3cccc(-c4cccc5c6cc(-c7cnccc7-c7nccs7)cc(C)c6n(-c6ccccc6)c45)c3n(-c3ccccc3)c12 |
88,926,329 | OC1(O)C=c2ccccc2=C1 |
53,209,308 | CCOC(=O)C(C)NC(=O)c1c(C)oc2ncn(C)c(=O)c12 |
17,901,647 | NCc1ccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)cc1 |
68,199,934 | COC1CC=C(C2=CCC(CO)S2)CC1 |
164,779,651 | CC(C)(C)/N=C/c1ccc(C(=O)C(C)(C)C)cc1 |
163,927,929 | CC1C=c2nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)nc(-c3ccccc3)c2=CC1 |
21,474,365 | O=c1ccn(CCO)c(C(OC2CCCCO2)c2ccccn2)c1OCc1ccccc1 |
68,942,152 | Cc1cccc(C(O)(C(=O)OC2C3CCC2N(Cc2ccccc2)C3)c2cccc(C)c2)c1 |
53,760,864 | COC(=O)[C@@H]1COc2cc(C=O)ccc2O1 |
124,777,389 | COc1cc(CN2CC[C@H](NC(=O)N[C@H]3C[C@@H]3C)C2)cc(OC)c1 |
86,788,646 | Cc1ccnc(NC(=O)N[C@H](CO)C(C)C)c1 |
192,150 | O=C(c1ccccc1)c1ccc(C(=O)O)c(O)c1 |
97,238,212 | O=C1[C@H](N2CCN(S(=O)(=O)c3cccnc3)CC2)CCCN1CC(F)(F)F |
157,324,604 | Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1C |
68,159,481 | COc1c(C)cccc1CN1[C@@H](c2ncccc2C)CCC[C@H]1c1ccccn1 |
100,065,001 | Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)Cc3ccccc3Cl)C2)n1 |
88,369,784 | C=C(C)[C@@H](CCC)[C@@H](O)CCC |
118,463,651 | COC(=O)c1ccc2c(c1)nc(-c1ccccc1)c(=O)n2Cc1ccc(OC)cc1 |
163,214,538 | Clc1c(Br)c2cccnc2c2ncccc12 |
55,204 | CN(Cc1ccc(Cl)cc1)N=O |
166,740,114 | COc1ccc(C[C@@H]2NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)Cc3ccc(cc3)CNC(=O)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1 |
25,252,272 | Cc1nn2c(ncc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1cccc(Cl)c1 |
68,183,678 | CC[C@H]1OC(O[C@@H]([C@H](O)[C@@H](O)C(C)C)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O |
122,635,127 | CC(CCCC(C)(O)CCCC(C)(O)CCCC(C)C(=O)O)CCC1=CC(O)C(C)C(C)C1 |
166,537,881 | O=C(Cc1cncc2ccccc12)N(Cc1cc(Cl)ccc1F)c1ccc(-c2cnc[nH]2)cc1 |
57,115,462 | CCCCCCCCCCCCCCOP(=O)(CCCC)OCCCC |
134,229,481 | Cc1nc2nonc2c(N)c1Cc1ccc(OCC(F)F)c(C#N)n1 |
16,900,320 | COc1ccc(NC(=O)Cc2csc(SCc3ccc(C)cc3)n2)cc1 |
71,229,612 | c1ccc2c(c1)ccc1c2c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)ccc2n2c3ccccc3nc12 |
141,566,477 | CC(C)OP(=O)(OCN1C(=O)c2c(C(C)C)cc(OCCOC(=O)CN(C)C)cc2S1(=O)=O)OC(C)C |
119,052,194 | CCCNc1ccc(Cl)cc1NC(=O)c1s[nH]c(=O)c1Cl |
163,221,451 | Cc1cc2cc(-c3c(C)c(F)c([S+](C)[O-])c4[nH]ncc34)ccn2n1 |
154,456,300 | CN1CCCC(COc2ccc(Nc3nccc(N(C)C(=O)Oc4cccc(Cl)c4)n3)cc2F)C1 |
79,410,495 | O[C@@H]1CN(Cc2ccnc(Cl)c2)C[C@@H]1O |
123,388,052 | CCN(c1cccc2c1CCCCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCC(N)CC1 |
100,638,755 | CC(C)CNc1ccc(N)cc1C(=O)NC(C)C |
124,161,347 | c1csc(CC(c2cccs2)(c2cccs2)c2cccs2)c1 |
154,650,497 | CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CC5C(C4)C5C(N)CO)cc3)c(=O)n2)CC1 |
22,645,024 | CC#CCc1csc(S(=O)(=O)CNCC(=O)NO)c1 |
58,815,510 | Cc1ccc(S(=O)(=O)CCO)c(NCC(C)(C)C)c1 |
57,739,359 | Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3nc(-c4ccc(N(c5ccccc5)c5ccc(-c6nnc(-c7ccccc7)o6)cc5)cc4)c(-c4ccc(N(c5ccccc5)c5ccc(-c6nnc(-c7ccccc7)o6)cc5)cc4)nc23)c1 |
140,067,711 | CCOC(=O)CC(CCC[Si](OCC)(OCC)OCC)C(=O)O |
60,045,037 | CC(=O)[C@H](CC(C)C)NC(=O)CCC[C@@H](C)N(c1cc(I)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |
142,446,702 | C=CC(=O)NC1CCCC1C(C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1 |
135,387,063 | CCNc1nc(Nc2cn(C3CC3(C)C#N)nc2C2CC2)ncc1C(F)(F)F |
118,657,797 | O=C(Nc1cc(Br)ccc1O)c1nc2ccccc2[nH]1 |
22,484,707 | CCNC(C)Cn1c(-c2ccc(C)cc2)nc2ccc(Cl)cc2c1=O |
60,032,265 | NC(=O)c1nn(-c2ccc(I)cc2Cl)c(C(=O)O)c1N |
147,344,424 | COc1ccc(CCCC(=O)Cc2nnc(CCCCc3nnc(NC(=O)CCCc4ccc(OC)cc4)s3)s2)cc1 |
69,776,814 | CCC(C)[C@H](C(=O)O)c1c(C)n(C(=O)c2cccc(Cl)c2)c2cc(F)c(O)c(F)c12 |
21,743,932 | CC(C)CCCCCCCOP(C)(=O)OCCCCCCCC(C)C |
140,263,851 | CCO[Si](CCCSCCCN1[Si](C)(C)CC[Si]1(C)C)(OCC)OCC |
66,706,207 | CC1CC(NC(=O)c2ccccn2)C(O)CN1C(=O)OCc1ccccc1 |
161,401,689 | C.C#CC.CS(=O)(=O)O.Cc1ccc2c(n1)oc1c(-c3ccccn3)cccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)cccc12.[B].[Ir].[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1 |
147,592,182 | C1=CC(C2(C3=CCCC=N3)c3ccccc3-c3cc4c(cc32)c2ccccc2n4-c2ccc(-c3ccc(-n4c5ccccc5c5ncccc54)cc3)cc2)=[N+]=C1 |
100,181,945 | CCN1CCN(S(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)CC1 |
59,093,911 | COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)/C=C/C5CC[C@H]6C=C[C@@H]5C6)ccc4C)no3)s2)cc(OC)c1OC |
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