CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,711,334 | O=C(NC1C2CC3C[C@H]1CC(O)(C3)C2)c1cc(Cc2ccc(C(F)(F)F)nc2)c2sccc2n1 |
160,767,068 | Brc1ccc2c(c1)C(c1ccc3c(c1)CC3)(c1ccc3c(c1)CC3)c1cc(Br)ccc1-2.CCCCCCCCC1(CCCCCCCC)C2=C(C=CC(Br)C2)c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(Br)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21.CCCCc1cc(C)c(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3c(C)cc(CCCC)cc3C)cc2)c(C)c1.Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)C3=C(C... |
68,995,101 | CC1C=C2CCC=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(O)O)[C@H]12 |
166,742,455 | c1ccc2c(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc(-c5cccc6sc7ccccc7c56)c5oc6ccccc6c45)n3)cccc2c1 |
1,209,507 | Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1 |
153,901,663 | O=C(O)C1CCC(NCC(OP(=O)(O)O)P(=O)(O)O)CC1 |
3,851,924 | NC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(Cl)cc1 |
98,875,814 | O[C@@H]1CCC[C@@H](CN[C@@H](c2ccc(Br)cc2)C2CC2)C1 |
158,849,881 | CC=CC(=O)N(CC)CC.CC=CC(=O)O |
53,395,471 | NC(=NO)c1ccc(B(O)O)cc1 |
91,678,960 | COc1cc(-c2nn3c(C(F)(F)F)nnc3s2)ccc1OCC(=O)O |
141,114,717 | CC(C)CCC1(C(=O)Nc2cccc(C#N)c2)CCCCC1 |
157,236,088 | CC(C)(C)OC(=O)n1c(-c2cc3ccccc3[nH]c2=O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1ccc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.Clc1nc2ccccc2cc1I.O=C(O)c1ccc2[nH]ccc2c1.O=C1NC2C=CC=CC2C=C1I.O=C1NC2C=CC=CC2C=C1I.OCc1ccc2[nH]ccc2c1 |
164,704,744 | Cc1cccc(C)c1-c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(-c3ccccc3C(C)(C)C)ccn2)[c-]c(-c2nccn2-c2c(C)cc(C(C)(C)C)cc2C)c1.[Pt+2] |
54,773,701 | COC(=O)C(C)NC(=O)CCc1ccccc1 |
100,508,760 | Cc1ccc([N+](=O)[O-])cc1N(C)S(=O)(=O)c1cc(Cl)ccc1Cl |
155,199,444 | COC[C@H]1CN(C(=O)[C@@H]2CN(C3CCC(OC)CC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(C(=O)O)CC1 |
157,699,121 | C.CC(C)(C)C(C)(C)C.C[Si](C)(C)C |
66,587,991 | C=C(S/C=C(\N)c1ccccc1Cl)N1C/C=C\C[C@H](Cc2ccccc2)[C@H](CC(=O)O)C1=O |
146,595,878 | C[C@H]1C/C=C\[C@@]2(CN(Cc3cccc(F)c3)CCO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C |
155,455,775 | CC1CCN(C(C)S)CC1N(C)C(=O)OC(C)(C)C |
155,108,747 | C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1CCNC2(CC2)C1 |
90,275,121 | C=C(O)/C=C\C(=C)CCCCCCC |
142,172,241 | CNC.O=Cc1ccno1 |
70,700,798 | O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=CN2 |
68,243,359 | C=CCCCCOC(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1CC |
67,073,310 | CC(C)(C)OC(=O)N1CCOC(Cc2cccc(Br)c2)C1 |
59,807,416 | Oc1cccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)c1 |
130,443,706 | CNc1cc2ncnc(Oc3ccc(NC(O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC |
155,440,654 | COC(O)c1ccc2c(c1)Oc1ccccc1C2 |
72,001,119 | O=C(CNC(=O)c1ccccc1F)Nc1ccsc1 |
126,511,772 | O=C(O)N1CCC(N(CCO)c2ccccc2)CC1 |
167,206,390 | N#Cc1ccc(NS(=O)(=O)c2c[nH]c(-c3ccc(F)c(F)c3)c2)c(F)c1 |
126,572,561 | Cn1cc(-c2ccc3nc(C4CC4)n(CCOC(F)(F)F)c3c2)cc(C2CC2)c1=O |
70,110,357 | O=C1[C@H]2CCCC[C@H]2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C2CCCC21 |
87,474,291 | O=Cc1nnc(S(=O)(=O)N2C=CN(c3nc(Cc4ccc(F)cc4)ns3)C=CC2)s1 |
94,553,767 | CCCN1CC[C@@H](CNC(=O)N[C@@H]2CCOc3ccccc32)C1 |
7,151,380 | COCCn1c(=O)c2c(nc3n2C[C@H](C)CN3C2CCCCC2)n(C)c1=O |
54,353,527 | O=C1OC(=O)[C@@H]2CCC=C[C@H]12 |
153,430,584 | c1cnc2c(c1)B1N(c3ccc4oc5ccccc5c4c3)c3ccccc3N1c1ccoc1-2 |
142,668,081 | COc1ccc(N(C)C)c2sc(NC(=O)c3ccnc(C)c3)nc12 |
162,192,593 | F[Sb](F)(F)(F)F.F[Sb](F)(F)(F)F.[F-].[F-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)cc1 |
20,620,775 | CCOC(=O)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CCN(CC)CC1 |
167,305,960 | CC[C@@]1(C)C[C@@H](Sc2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)CC(F)(F)C1 |
69,510,920 | NC[C@H](NC1CCC1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 |
146,571,078 | Cc1nc(N2CCC(O)C2)sc1C(=O)c1cccc(C(F)(F)F)c1 |
66,776,488 | CCC[Si]1(C)OCC[Si](O)([Si]O[Si](C)C)O1 |
16,455,219 | CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)nc1C |
100,286,249 | CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O |
92,366,980 | CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCCOC(C)C)c3ccccc3C(=O)N1CC2 |
2,737,439 | CCOC(=O)c1c(Cl)cccc1Cl |
88,167,575 | C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O.COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O |
155,485,923 | Cc1cc2cc3c(cc2s1)C(=O)c1cc2cc(Br)sc2cc1C3=O |
97,603,224 | Cc1ccsc1[C@@H](C)NC[C@](C)(O)c1cnn(C)c1 |
856,428 | CC(C)OC(=O)CSc1ncnc2scc(-c3ccccc3)c12 |
160,221,564 | C#Cc1ccc(CC(=O)C(OC)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1.C#Cc1ccc(CC(=O)C(OC)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)nc1.COC(C(=O)Cc1ccc(C#N)cn1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.COC(C(=O)Cc1ccc(C#N)nc1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.COC(C(=O)Cc1ccc(Cl)cc1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.C... |
159,359,087 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c(-c5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5)cccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cccc(-c5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5)c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cccc(-c5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5)c34)n2)cc1 |
214,573 | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN2CCCCC2C1 |
169,987,089 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C#N)c3cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc3-4)cc21 |
161,282,817 | C[Si](C)(C)CCOCn1ccc2nc(Br)c(Cl)nc21.Clc1nc2[nH]ccc2nc1Br |
137,385,671 | CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(Oc4ccc(C(=O)O)c(Cl)c4)cc3)C[C@@H]2C1 |
27,514,994 | CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O |
58,297,250 | CN(CC1CC1)C(C)(C)C(=O)Cc1cc(C(C)(C)COC2CCCCO2)no1 |
67,665,297 | C=CCC(C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)c1ccc(Oc2ccccc2)cc1 |
67,986,991 | CN1CC(=O)OB(c2ccc(OCc3cccc4c3OCC4)cc2)OC(=O)C1 |
32,287,927 | COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)c(OC)c1 |
145,647,113 | [H]/N=C/C(=C\C=C)n1c2ccccc2c2nc(N(C)c3ccccc3)c(-c3ccccc3)nc21 |
149,149,391 | [H]/N=C(\N)c1cccc(N(C(=O)NC2CCN(C(C)c3ccccc3)CC2)C2CCCCCC2)c1 |
61,190,152 | CCC(C)C(NC(=O)Nc1ccc(Br)cc1)C(=O)O |
870,455 | N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1CCCCCC2 |
168,111,712 | CN(C(=O)CN(CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)C(=O)c1ccco1)C1Cc2ccccc2C1 |
125,878,455 | CCc1ccccc1N(CC(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)S(=O)(=O)c1ccccc1 |
118,606,502 | N#Cc1ccc(-c2ccc3c(c2)OCC[C@@H]3CNc2cnccc2C(=O)O)cc1Cl |
126,292,485 | O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)c(I)o1 |
121,200,582 | [N-]=[N+]=NC1CN(C(=O)c2ccccn2)C1 |
89,511,204 | CN(Cc1ccc(OC(C(=O)O)c2cc(F)cc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc(F)cc1 |
42,605,886 | C#CCn1c(Nc2cccc(I)c2)nc2cc3c(C)c(C(N)=O)c(=O)oc3cc21 |
4,612,537 | CCCNC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1 |
154,244,030 | Cc1ccc(-c2cnc(Oc3ccc(Cl)cc3Cl)nc2)cc1 |
7,995,517 | COC(=O)c1ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)cc1 |
153,348,044 | CCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCC3(NC4CCC(N[C@@H]5C[C@H](C)N(C(=O)CC)c6ccccc65)CC4)COC3)cc2)C[C@@H]1C |
1,839,608 | COc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1OC |
95,333,191 | NC(=O)[C@H]1Cc2ccccc2N(S(=O)(=O)c2c[nH]c(C(=O)O)c2)C1 |
98,328,631 | COc1ccc(-c2cccc(-n3cncc3C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)c2)cc1OC |
125,048,548 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1 |
20,537,119 | CCOc1ccccc1COC(=O)Cc1ccc(F)cc1 |
117,654,590 | CCN(c1ccccc1)c1nc2ccc(C#C[C@@](C)(O)c3cc(C)on3)cc2n1-c1nc(C)nc(Nc2ccccc2)n1 |
2,481,089 | Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCCCC4)c(C)c1 |
88,355,366 | CC(C(=O)NCC(=O)OCc1ccccc1)[N+]1(CC(=O)OC(C)(C)C)CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1 |
152,055,950 | CS(=O)(=O)Cn1nc(-c2coc3ccccc23)c2cnc(C(=O)N3CCOCC(F)(F)C3)cc21 |
20,189,552 | C=CCOc1c(C)cnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C |
59,634,014 | COCCOc1ccnc(C(=O)N2CC(c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2)c1 |
54,578,235 | COc1cccc(-c2ccc(-n3ccc4[nH]c(=O)n(-c5ccccc5F)c(=O)c43)cc2)c1O |
52,397,050 | O=C(NCCC(=O)N1CCCC[C@H]1CCN1CCCC1)c1ccccc1F |
40,620,958 | CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 |
16,483,810 | Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)N1CCc2ccccc2C1 |
166,777,585 | C=C(P/N=C\C)[S+]([O-])NC(=O)Nc1c2c(cc3c1CCC3)CCC2 |
117,887,277 | c1ncc(-c2ccc(-c3ccc4ccc5c(-c6cc(-c7cncnc7)cc(-c7cncnc7)c6)ccc6ccc3c4c65)cc2)cn1 |
160,973,942 | Cc1ccccc1-c1cc(-c2ccc3c(c2)C(C(C)C)c2ccccc2C3C(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)C(C)c2ccccc2C3C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)Cc2ccccc2C3)cc[n+]1C |
653,286 | O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2cnccn2)CC1 |
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