CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
130,206,730 | CNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C=C(C)N(C)[C@@H](C)C4)c(C)c3)nc2)c(Cl)c(OC)c1 |
125,646,077 | CCn1c(S/C(=C\c2ccc(OCC#N)c(OC)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 |
124,734,680 | CCOc1ccc([C@H](COC)NC(=O)N2CCO[C@H](C)[C@@H]2C)cc1 |
1,873,974 | O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc2cccnc12 |
70,823,020 | CN1c2cc(-n3ccc(-c4ccc(C(F)(F)F)nc4)cc3=O)ccc2C2CCNCC21 |
156,870,777 | CCC(CO)C(=O)c1ccc(OC)cc1O |
14,205,046 | O=[N+]([O-])c1cc(C(c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)ccc1NC1CCCCC1 |
20,763,713 | CN1CC(CN)C2(CC2)C1 |
86,697,563 | Clc1ccc2ncc(Cl)nc2n1 |
69,432,608 | COc1cccc2c1N(c1nc(C)c(C(=O)O)s1)CCO2 |
161,800,216 | CNCCNCCN(CCNCCN(CCN)CCNC)CCNCCN(CCNCCN(CCN)CCNC)CCN(CCN)CCNCCN(CCN)CCN(CCN)CCN.II |
171,106,454 | Cc1c(-c2cc(O)cc3cccc(C#N)c23)oc(=O)c2c(N3CCCOC[C@@H]3CO)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12 |
169,022,643 | [C-]#[N+]c1ccc(OC2CCC(N3Cc4ccc(C#CC5CCN(C6CC7(C6)CN(c6ccc8c(c6)C(=O)N(C6CCC(=O)NC6=O)C8=O)C7)CC5)cc4C3=O)CC2)cc1Cl |
17,786,580 | O=C(Cl)C(=Cc1ccc(Cl)cc1Cl)C(=O)Cl |
98,044,798 | CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 |
158,996,703 | CC(C)C1(C(C)C)SCCCS1.CC(C)Nc1c(NC(C)C)c(=O)c1=O.CC(C)c1c[nH]c(C(C)C)c1.CC(C)c1cc[n+](C(C)C)cc1.CC(C)c1cc[n+](C(C)C)cc1.CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)n1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnc(C(C... |
87,998,345 | CCCCCCCCCCCC=C(CCCCCOC(=O)CC(C)C)C(CCC)C(=O)OC=CCCCCCCCCCCCCCCCC |
145,445,722 | COc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1 |
51,048,882 | C[C@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1cccnc1 |
15,405,411 | CCOC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1OC(C)=O |
311,843 | CC(=O)N1C=Cc2ccccc2C1C1c2ccccc2C=CN1C(C)=O |
154,214,459 | Cc1nnsc1/C(=N\CC1CCCCC1)Nc1ccc(Cl)cc1 |
98,164,989 | CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)s1 |
143,714,658 | C=C(CCCCC(=O)OCC1CCC2CC2C1)CCC1CCC2OC2C1 |
156,392,878 | CCN(C(=O)c1cc(C)cnc1-c1nnc(C)o1)[C@@H](C)COc1ccc(C(C)(F)F)cn1 |
168,944,886 | COc1cc(CCNSC(F)(F)F)c(OC)cc1Br |
94,999,571 | NC[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O |
11,496,971 | CC(=O)N[C@@H]1CCN(CCn2ncc3cc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)C1 |
132,391,647 | CCn1nc(C)cc1-c1cccc2nsnc12 |
121,563,436 | COCCc1nnc(SC(Cc2ccccc2)Cc2ccccc2)n1N |
71,882,742 | Cc1ccc(-c2nc(C(=O)Nc3ccc(Cn4ccccc4=O)cc3)cs2)c(C)c1 |
57,952,641 | C=CC1CCC(C2CCC(COc3ccc(OCCCC)c(F)c3F)CC2)CO1 |
136,273,843 | CN1CC(C#N)Nc2c1nc(N)[nH]c2=O |
25,534,894 | O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COCc1cccs1 |
5,196,243 | COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1 |
71,355,333 | [Ir].[Mo].[Mo].[Mo] |
157,040,558 | COC(=O)CCCCCCCN(C)C(=O)CCCCCN1CC[C@@H](N)[C@@H](OC)C1 |
70,191,621 | CC1=CCC(OCN2CCCC3=C2CCC=C3)CC1 |
87,180,363 | [H]/N=C(\N)c1cc(SCc2cc(N(C=O)c3cccc(Br)c3)ccc2C)cs1 |
146,863,887 | O=[SH](=O)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 |
117,878,987 | CC[C@@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1C |
162,182,403 | COc1ccc(/C=C2\SC(=S)N(CCC(=O)Cc3ccccc3C(=O)O)C2=O)cc1 |
37,050,041 | CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(C(C)C)n2Cc2ccco2)C1 |
20,578,786 | CN1/C(=C/C=C/c2cc[n+](Cc3ccccc3B(O)O)c3ccccc23)Sc2ccccc21 |
96,106,246 | CS(=O)(=O)CCNC(=O)N1CC[C@@H](Cc2ccccc2)C1 |
70,572,101 | CCc1c(C)[n+](OC(=O)CC(O)(CC(=O)O)C(=O)[O-])c2cccc(C)n2c1=O |
2,441,913 | COc1ccc(OCCOc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)cc1 |
155,678,135 | CCCCCCCCCCC(CCCCCCCC)COC(=O)c1csc(-c2sccc2C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c1 |
89,077,413 | CC#CCC(C)[C@@H](C=C[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC |
124,760,172 | CCSc1ccccc1C(=O)NC[C@@](O)(c1ccsc1)c1cccs1 |
89,859,885 | Cc1ccc[nH]1.O=C(O)C(=O)c1ccc2ccccc2n1 |
132,110,473 | CC1(NC(=O)COc2ccc(Cl)c(F)c2)CC(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)C1 |
162,158,308 | Cc1ncnc(-c2cccnc2C)n1.Cc1ncnc(-c2cccnc2Cl)n1.Clc1ncnc(-c2cccnc2Cl)n1.N#C/N=C(\N)c1cccnc1Cl.N#Cc1cccnc1Cl |
141,447,985 | N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)CN)CC3)c1 |
53,000,028 | Cc1ccc2oc(CN3CCN(C(=O)Nc4ccccc4F)CC3)nc2c1 |
2,033,415 | CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O |
25,571,268 | C[C@H]1Oc2ccccc2N(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)C1=O |
159,055,489 | CCCCCCCCCCO[PH+]=O.[Nd] |
142,713,794 | O=c1[nH]nc(Nc2ccncc2)c2ccccc12 |
70,363,839 | CC1=CC(=O)C=C2[C@@H](C)C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(OC(=O)c3ccccc3)C(=O)CO)[C@@]12C |
95,603,377 | Cc1cnn(C[C@@H]2CCCCN2C(=O)[C@H](C)OC[C@@H]2CCCCO2)c1 |
8,886,551 | Cc1ccnc2nc(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)nn12 |
57,463,861 | C=CCOC(=O)NC[C@@H](NC(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC |
141,086,324 | CCOC(=O)Cc1cc2cccnc2[nH]1 |
142,086,402 | C#C.CCN(CCc1cc(Oc2c(Br)cc(N)cc2Br)ccc1NC)Cc1ccccc1 |
156,418,906 | [H]/N=c1/n(C(c2ccc(C)cc2)C2CC2)c2ccccc2n1C(Cc1ccc(C)cc1)C(C)(C)OC |
146,196,246 | N[C@H]1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1(F)F |
60,048,934 | Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4sccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc(Cl)c1N |
68,877,584 | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c(-c2ccc3ccncc3c2)c1 |
129,160,454 | Cc1cc(F)ccc1OC[C@H]1[C@H](c2ccc(NS(C)(=O)=O)cc2)C1(C)C |
141,782,713 | C=CC1=C(CC)CC2C(=O)N(C)C(=C)C2C1.CC.CC.CC |
3,574,773 | Cc1ccc(C(C)C)cc1OCC(=O)NN=Cc1c2ccccc2cc2ccccc12 |
145,341,922 | CC.CCOCCC1CCN(C(C)=O)CC1 |
87,321,287 | CCCc1cc(NCC2CCC(NC(=O)c3c(F)c(C)c(F)c(F)c3Cl)CC2)n[nH]1 |
142,714,533 | CCOC(=O)C(CC(C)C)C(CC(C)C)C(=O)O |
137,253,419 | CC(C)n1ncc2[nH]c(-c3ccc(N4CCN(C(=O)Cc5ccccc5)CC4)cc3)nc21 |
59,533,231 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CCOC)C1CC1 |
144,040,178 | c1cc2c(cc1N1CCNCC1)nc1n2CCNCC1 |
3,014,985 | CC(=O)O.[Cr] |
11,773,856 | COC(=O)C(Br)P(=O)(OCC(F)(F)F)OCC(F)(F)F |
145,371,885 | C=C/C=C(\C=C)Cc1cc(N)nc(NN)c1N.Cc1nc2c(-c3cccc(C(N)=O)c3)cccc2[nH]1 |
139,849,457 | C/C=C/CCc1ccc(C2CCc3cc(CCCCC)ccc3C2)cc1 |
90,665,602 | CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)cc3)OC2=O)C(O)(C(C)=O)C(O)C1=O |
164,554,533 | CC.COC(=O)C(=C/C=C/NCC(C)C)C(=O)OC |
67,824,711 | Cc1ccc([C@@H]2CC[C@H]3[C@@H]4CCC5CC(=O)C(c6ccccc6)CC5=C4CC[C@]23C)cc1 |
162,477,232 | Cc1ccc(Cn2nccc2-c2cc3c(cc2F)nnn3-c2ccc3cn[nH]c3c2)nc1 |
161,483,368 | CN(C)C=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O.CN(C)CC1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O |
117,715,584 | COC1[C@@H](N)[C@@H](COC(C)N(C(C)C)C(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21 |
170,304,804 | CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2-c2ccccc2-c2ccccc2-c2ccccc2)c2ccccc2-c2cccc3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c23)cc1 |
126,704,899 | CN(CC(C)(C)C)C1c2cccnc2-c2cnccc2C1O |
100,021,613 | COC[C@]1(C(=O)O)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 |
144,084,379 | C=C(C)OCC1=CC=C(C)CC1.CC |
40,091,618 | COC(=O)c1sccc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1 |
161,308,638 | C[Si]1(C)c2ccccc2-c2cc(-c3ccccc3)ncc21.C[Si]1(C)c2ccccc2-c2cc(-c3ccccc3)ncc21.C[Si]1(C)c2ccccc2-c2cc(-c3ccccc3)ncc21.C[Si]1(C)c2ccccc2-c2cc(-c3ccccc3)ncc21.C[Si]1(C)c2ccccc2-c2cc(-c3ccccc3)ncc21.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.Cc1ccnc(-c2cccc(-c3ccccc3)c2)c1.Cc1cnc(-c2ccccc2)cc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c... |
101,864,713 | O=C(NCCN(CCNC(=O)Nc1cccnc1)CCNC(=O)Nc1cccnc1)Nc1cccnc1 |
20,234,069 | c1nnc(N2CCNCC2)s1 |
140,778,882 | CC(=C\C=C\C(C)=C\[C@@H](O)[C@H](O)C[C@@H](C)O)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H](C(C)C)C/C=C\C[C@@H]1C |
13,239,397 | [H]/N=C1\[Se]CC(c2ccccc2)=NN1C |
58,938,088 | CNC(=O)c1cc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)ccc1Cl |
67,395,703 | Cc1ccc(B(OB(c2ccc(C)c(Cl)c2)c2ccc(C)c(Cl)c2)c2ccc(C)c(Cl)c2)cc1Cl |
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