CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
68,035,065 | C=C(C)C(=O)Oc1c(C(=O)OC)nc2ccc(N3CCCCC3)cn2c1=O |
125,685,178 | O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1)c1ccccc1 |
153,364,580 | [H]/N=N/c1c(NN)c2cc(O)cc3c(/N=N/[H])c(NN)c4cc(O)cc1c4c32 |
13,589,910 | COC(=O)C(O)C(Sc1ccc(C)c(C)c1N)c1ccc(OC)cc1 |
169,241,329 | C[C@]1(C(N)=O)COc2c1cc(C(CNC(=O)c1ncc[nH]1)C(F)(F)F)nc2-c1ccc(F)cc1 |
20,786,296 | [C-]#[N+]c1ccc(CC23CCCN2C(=O)N(Cc2ccncc2)C3=O)cc1 |
139,268,714 | COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1 |
87,733,215 | Cl.Cl.[CH]1[CH][CH][CH-][CH]1.[Fe].[Pd+2].c1ccc(P(c2ccccc2)c2ccc[c-]2P(c2ccccc2)c2ccccc2)cc1 |
99,941,753 | CO[C@H]1CCN(C(=O)c2cccc(S(=O)(=O)NCC3CCCCC3)c2)C1 |
12,377,562 | CC(=O)Nc1cc2c(cc1Br)sc1ccccc12 |
20,816,662 | CC1=N/C(=C\c2[nH]c(C)cc2-c2ccsc2)C(c2ccsc2)=C1 |
163,705,225 | [H]/N=C(\N1[C@H](C)CCC[C@@H]1C)n1cc(O[C@@H]2CC[C@H](NC(=O)N/C(C=C(N)C(C)(C)C)=N/c3cccc(CN4CCN(C)CC4)c3)c3ccccc32)cc/c1=N\[H] |
29,136,715 | Cc1c(-c2nnc(-c3ccccn3)o2)nnn1-c1ccccc1Cl |
95,856,889 | O=C1C[C@@H](c2ccco2)Cc2c1cnc1ncnn21 |
59,644,615 | COc1cc(C(C)C)cc(C(C)C)c1OC |
70,008,154 | CC(CNCc1ccc(C2=NC=C3C=CC(=O)NC4=C3N2CC4)cc1)c1ccccc1 |
122,705,843 | CCOC(=O)c1ccc(OC)c(N)n1 |
126,720,245 | COC(=O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(-n2cc(-c3cccc(N)c3)nn2)c1 |
98,322,414 | Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 |
96,500,567 | CCC(=O)N1CCC[C@H]1[C@H]1CCCN1c1ncnc2c1cnn2C |
899,428 | C(=N/C[C@@H]1COc2ccccc2O1)\c1ccc2c(c1)OCO2 |
21,256,080 | Cc1cc2c([cH-]1)CCCC2.[CH3-].[CH3-].[CH3-].[Ti+4] |
90,468,941 | C=CC(=O)Nc1cccc(Cc2nc(Nc3ccc4c(c3)CCN4CCOC)nc3[nH]ccc23)c1 |
21,129,482 | Cc1c(Cl)cccc1NC(=O)Cn1c2c(c3ccccc31)CCNCC2 |
87,272,205 | CCCCC(C(=O)O)[n+]1c(C)sc2ccccc21 |
59,848,271 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2[C@@H](O)[C@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(=O)OCc1cc... |
96,511,834 | CCCc1nc([C@@H]2CN(C(=O)[C@H]3CCc4ccccc43)CCO2)n[nH]1 |
132,224,915 | CC(C)C(C)c1ccc2occc2c1 |
100,387,288 | Cc1ccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1C |
22,148,819 | Nc1cc(Cl)c(Oc2cncc(Cl)c2)cc1Br |
162,611,474 | CC1=C2/C(=N/C#N)c3cc(-c4ccc(C(F)(F)F)cc4)ccc3C2NC2=C(CC1)c1ccc(-c3ccc(C(F)(F)F)cc3)cc1/C2=N\C#N |
155,420,429 | C=NO/C(=N\Cc1cccc2c1CCC2N1CC(C(=O)O)C1)c1ccc(OC(C)OCC(O)[C@@H](O)CCNC2CCc3ccccc32)c(C#N)c1 |
169,077,588 | Cc1cc(F)c(C(=O)Nc2cnn(C(C)(C)C)c2F)cc1-c1cc(N2CCOCC2)c2ncc(F)n2c1 |
47,189,114 | CCc1cc(C(=O)NCCCC(N)=O)sc1C |
21,445,174 | CO[Si](/C=C/N)(OC)OC |
129,041,072 | CC(C)(C)C(=O)CC12CC(CC(=O)C(C)(C)C)(C1)C2 |
121,569,024 | Cc1nc(C)c(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)o1 |
25,205,573 | O=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCN(C2CCCCC2)C(=O)C1 |
124,704,502 | O=C(O)CN1CC[C@@H](Oc2ccc(Cl)c(Cl)c2)C1 |
150,881,513 | O=C(CCc1coc(Cc2ccccc2)n1)NO |
125,047,169 | COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1 |
16,452,479 | COc1ccc(-c2nc(P(=O)(OC)OC)c(NCc3ccc4c(c3)OCO4)o2)cc1OC |
7,740,841 | COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)c1 |
144,366,857 | C=C/C(F)=C(/N/N=C(\N)c1ccc(C(C)(C)C)cc1)C(=C)F.Nc1ccccc1 |
170,413,937 | CC(CC1CC(C(C)C)C1)CC1CC1C(C)(C)C1(C#N)CC1 |
59,841,536 | CCc1nc2cc(C(F)(F)F)cnc2n1-c1csc(C)c1 |
57,964,605 | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)CC(F)(F)F)CC1)C2 |
124,246,013 | Cn1ccc(C(=O)N2CCC[C@@H](c3nc4ccc(NCc5ccccc5)cn4n3)C2)n1 |
143,971,279 | COC(O)NC1CCCCC1 |
164,993,949 | C[C@H]1C[C@@H](Oc2cnc3ccnn3c2)CN1.C[C@H]1C[C@@H](Oc2cnc3ccnn3c2)CN1C(=O)OC(C)(C)C |
146,535,005 | CC(C)Oc1nn(C2CCCCC2)c2nc(C(=O)NS(C)(=O)=O)cc(-c3ccc(C(=O)C4CCCN4C(C)(C)C)cc3)c12 |
54,562,679 | CCCC(=CBr)C(=O)OS(=O)(=O)O |
66,574,158 | O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1CC=CCN1C(=O)Cc1ccc(Cl)cc1 |
89,992,519 | C=C1CCC(N2C(=O)c3cccc(OCc4sc5ccccc5c4C)c3C2=O)C(=O)N1 |
140,753,110 | CC(=O)OCC(=O)N(CC(CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C |
1,022,479 | COc1ccc(OC)c([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 |
135,327,798 | Cc1ccc2c(NC(=O)CC(C)(C)C)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1 |
59,231,356 | Cc1ccc(N2C(=O)c3ccc(NCCCCCN)cc3C2=O)cc1 |
73,010,889 | N#C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1 |
165,083,116 | CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc4ncccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4nc3-c3ccc(-c4cccc5oc6ccccc6c45)cc3)cc21.c1ccc(-c2nc3cc(-c4ccc(-c5cccc6oc7ccccc7c56)cc4)ccc3nc2-c2ccc3ccccc3c2)cc1 |
70,312,204 | CNc1cccc(CCOc2ccc(CC(N)C(=O)OC(C)(C)C)cn2)n1 |
143,341,479 | C.C.C.C=CC/C(C=C)=C(\C)C=C |
130,308,328 | CC(C)[C@H](CNc1ccc(F)c(S(C)(=O)=O)c1)Nc1ncc(C(F)(F)F)c(Cl)n1 |
125,684,497 | O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)c1 |
59,295,772 | N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN[C@H](Cc2ccc3ccccc3c2)C1 |
66,604,630 | CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC(C)c4nc5cnccc5o4)c(OC)cc3C)c(F)c12 |
42,466 | C[N+]1(C)CCc2cc(O)c(O)cc2C1 |
57,561,521 | COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccnc5ccccc45)cc3)NC(=O)NC1=O)C2 |
96,544,884 | COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(C)[nH]c1=O |
93,978,320 | CN[C@@H]1CCCCC[C@@H]1OC |
98,355,010 | CNC(=O)[C@H](C#N)C(=O)c1cccc(OC2CCCCC2)c1 |
144,807,690 | CC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4C34CC(O)(CC1)C24C |
57,310,100 | C#CC=CC1=CCCCC1OC(C)=O |
69,004,401 | COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C(=O)N(C)C)n2CC(=O)N(C)C |
89,372,714 | CCN(CC)c1ccc(/C=C/C2=[N+](CCCCCC[N+]3=C(/C=C/c4ccc(N(CC)CC)cc4)C(C)(C)c4cc(C#N)ccc43)c3ccc(C#N)cc3C2(C)C)cc1 |
100,018,618 | COc1cccc2c1CCc1c-2n[nH]c1C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C |
145,651,327 | CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(O)cc3)cc3c(-c4cnc(N)nc4)ccnc32)C1 |
143,430,694 | CC(O)C(=O)[O-].[K+].[Li+].[Na+].[OH-].[OH-] |
87,359,539 | O=CCc1ccc(NC(=O)O)cc1 |
97,290,150 | Nc1ccn([C@@H]2CS[C@H](O)O2)c(=O)n1 |
140,029,206 | CC1(C)c2ccc(OCC3CO3)cc2-c2cc(OCC3CO3)ccc21 |
89,605,998 | Cc1c(C(=O)NCC2(C(N)=O)COC2)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1 |
20,878,476 | CCCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccccc12 |
90,246,301 | CC1=C(CC(=O)OC2C3CC4C(=O)OC2C4O3)CCC1(C)CS(=O)(=O)O |
51,391,756 | C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N21 |
90,451,499 | CC(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)c(C(C)=O)c1 |
59,871,231 | C/C=C\C(C)=C(C)C.[V] |
161,286,857 | CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3cc4cc(-c5cc(C(C)(C)C)cc6c5-c5ccc(C(C)(C)C)cc5C6(C)C)cc5c6cc(-c7cc(C(C)(C)C)cc8c7-c7ccc(C(C)(C)C)cc7C8(C)C)cc7cc(-c8cc(C(C)(C)C)cc9c8-c8ccc(C(C)(C)C)cc8C9(C)C)cc(c(c3)c45)c76)c1-2.CC(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)C)cc(-c3cc4cc(-c5cc(C(C)C)cc6c5-c5ccc(C(C)C)cc5C6(C)C)cc5c6cc(-... |
88,442,577 | O=S(=O)(Cl)c1ccc(-c2ccc(S(=O)(=O)S(=O)(=O)c3c(-c4ccccc4)cccc3S(=O)(=O)Cl)cc2)cc1 |
69,284,450 | C1NCC2CC12.CC(C)N1CC2CC2(c2cccc(Cl)c2F)C1 |
157,228,895 | COC(=O)C(OC/C=C\Cn1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1=O)P(C)(C)=O.Nc1ccn(C/C=C\COC(C(=O)O)P(=O)(O)O)c(=O)n1 |
59,510,291 | Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(NC(=O)c3cc(C)sc3C)cc2)cc1 |
66,984,269 | CCCCCCCOC(=O)C1CCCC(C(=O)OC(C)(C)C)C1 |
69,038,647 | CCC1(CO)C=NC(c2nn(Cc3ccccc3F)c3ccccc23)O1 |
126,371,823 | CCc1cccc(C)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C |
67,026,344 | NC(=O)N1CCCCC1.O=c1cccc[nH]1 |
87,482,607 | CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C/C=C/CCC(=O)OCC(Cl)(Cl)Cl)CC(=O)OCC[Si](C)(C)C |
57,438,600 | Cn1ccc(-c2cccc(O)c2)n1 |
22,886,561 | CCC(CC(C)(CC(C)(C)C(=O)NC[N+](C)(C)C)C(=O)NCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(N)=O |
5,486,044 | COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCC(C)C)CC3 |
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