CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
123,995,561 | CC1CC(Nc2ccc(Br)cc2N)CC(C)(C)C1 |
105,525,923 | CC(C)(C)OC(=O)N1CCCC(c2ccccc2C=O)C1 |
129,514,008 | Cc1ccccc1C(=O)N1CC[C@H](c2ccccc2Cl)S(=O)(=O)CC1 |
145,234,038 | CC(C)c1ccc(CC2CCCC2)cc1.CP1(=O)CCCO1 |
160,114,554 | C.CC(C)C1C2CC2CN1C(C)C.CC(C)C1CC2(CC2)CN1C(C)C.CC(C)C1CCCCN1C(C)C.CC(C)C1CCCN1C(C)C |
13,506,601 | CCCN(CCC)CCc1c(Cl)cc(O)c2[nH]c(=O)sc12 |
25,121,683 | CCCCC(=O)OCOC(=O)C1CC(C)(C)N(O)C1(C)C |
141,367,261 | c1cncc(-c2cccc(-c3cccc(-c4cccc(-c5cccnc5)c4)c3-c3cccc(-c4cccnc4)c3)c2)c1 |
21,357,047 | c1ccc(-c2ccccc2-n2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc3ccccc32)cc1 |
86,653,727 | CCOC(=O)Cc1c(Cl)nc(N)nc1NCc1ncc(C(F)(F)F)cc1Cl |
137,444,671 | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCN1C(=O)CC(C)C1=O |
145,847,392 | CCC(CC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(C)OC(C)(C)C)cc1)c1ccc(OC(C)OC[Si](C)(C)C)cc1)c1ccc(OC(C)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)cc1 |
117,711,851 | c1ccc2oc(SN3CCCCC3)nc2c1 |
16,032,087 | Cc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c2cccs2)cc1 |
856,590 | Cc1ccc2nc(-c3ccc(O)cc3)c(NC3CCCCC3)n2c1 |
126,274,039 | Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\NC(=O)C(=O)NC2CC2)cc1C |
66,760,579 | CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21 |
57,771,373 | CC[Si](CC)(CC)OC1C(C(=O)OC)CCC12CCCCC2 |
18,174,741 | COC(=O)Cc1ccc(OCCCc2oc(-n3ccnc3C)nc2-c2ccc(Cl)cc2)cc1 |
58,481,195 | N[C@@H](CCCCNC(=O)C1CC(=O)C1)C(=O)O |
164,050,764 | C1=Cc2c(oc3c2ccc2c4cc(-c5cccc(-c6ccc7c8ccc(-c9ccccc9)cc8c8ccccc8c7c6)c5)ccc4oc23)CC1 |
24,981,554 | CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC1 |
66,603,884 | NC1CCC(N)(c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1 |
121,170,408 | O=C(c1ccc2nc[nH]c2c1)N1CCn2nccc2C1 |
1,803,700 | N#CCSc1nc2ccc(N)cc2s1 |
93,836,548 | C1CN[C@@H](Cc2nc(C3CC3)no2)C1 |
30,037,777 | Cc1csc(CC(=O)NNC(=O)CN2CCO[C@H](C)C2)n1 |
124,580,272 | COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)c1 |
9,635,698 | CC(C)(C)c1ccc(C(=O)N/N=C/Cc2ccccc2)cc1 |
87,309,147 | CCCCCCCCCC1(c2ccccc2)OC1CO |
100,401,245 | COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1CSc1ccc(C)cc1 |
2,928,715 | Cc1cc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1Br |
21,231,750 | Cc1ccc(C(=O)Nc2ccc(I)cc2C)cc1Cl |
57,327,683 | CCOC(=O)C1=C(C)NC(=S)NC1c1cn(C(=O)CNc2cccc([N+](=O)[O-])c2)c2ccccc12 |
143,998,315 | CC.OB(O)C1=CCCCC1.OB(O)c1ccnc2ccccc12 |
11,319,224 | NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2CC1 |
143,555,533 | CC1(C(=O)NC2CCCC2)c2ccccc2-c2ccoc2C(=O)N1Cc1ccccc1 |
23,548,755 | CC(C)NC(=O)OCc1cccc2cccc(Br)c12 |
165,040,152 | Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1cccc2oc3c4ccccc4ccc3c12.c1ccc(N2c3ccccc3B3c4ccc5oc6c7ccccc7ccc6c5c4N(c4ccccc4)c4cccc2c43)cc1 |
93,981,587 | O[C@H]1CN=C(Nc2c(Cl)ccc3nsnc23)N1 |
144,668,766 | Cc1cc(F)c2c(c1)OC(c1ccc(C)s1)N1c3ccc(Br)cc3CC21 |
141,707,591 | Cc1nc2ccc(-c3cnn(C)c3)cc2n1-c1cccc([C@]2(C)CC(=O)N(C)C(N)=N2)c1 |
169,202,924 | CCC(=O)NCC(=O)c1ccn2cccc(OC(C)=O)c12 |
117,700,730 | COC(=O)C1=C(CN2[C@@H]3COC[C@H]2CC(OCC(=O)O)C3)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1 |
156,022,074 | CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C |
124,765,392 | CCOC(=O)[C@]1(C)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 |
165,344,684 | OCC1CSC(C2CSC(c3ccccc3O)=N2)N1 |
160,558,311 | C/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](C)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)s1.C/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](C)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)s1.C/C(=C(/C#N)C(=O)NC[C@H]1OC(O)[C@H](C)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.C/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](C... |
126,203,716 | CN(C)NC(=O)c1ccc2c(c1)nnn2C |
44,285,371 | CCCC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
87,505,438 | Cc1ccc2nc(C(=O)Nc3ccc4oc(=O)ccc4c3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1 |
144,253,398 | O=S(=O)(O)OCO[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@@H](CO)O2)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO |
145,770,246 | CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(Br)cn3)[c-]cc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(Br)cn3)[c-]cc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(Br)cn3)[c-]cc2-c2ccc(Br)cc21.[Ir+3] |
157,362,006 | CC(=O)N1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCOCC2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Br)cc1 |
23,390,428 | COc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)c2c(-c3ccccc3)noc2C)cc1 |
166,165,914 | CN(C)CCN(C=O)c1ccc(-c2cc(F)cc(-c3cc(N4CCNCC4)c4cn[nH]c4c3)c2O)cc1Cl |
19,825,467 | BrCCCCCCCCC(Br)C(Br)C(Br)C(Br)Br |
138,535,835 | C=CCn1c(=O)c2cnc(Nc3ccc4cc(C(=O)CO)ncc4c3)nc2n1-c1cccc(C(C)(C)O)n1 |
142,990,653 | C/C1=C(\F)CCC(c2cc(C)nc(N3CCOCC3)n2)/C=C\C1.CC.CC1CN(c2nccnc2Cl)CCN1C |
157,896,549 | CC1(C(=O)N2CCN(C(=O)c3ccc(-c4cnc5ccccc5c4)cc3)CC2)CCC1 |
95,319,313 | Cc1csc(NC(=O)CN2CCCC[C@H]2Cn2cncn2)n1 |
138,701,270 | CC(C)(C(=O)Nc1ncc(-c2cccnc2)cc1F)c1csc(N[S+]([O-])C2CC2)n1 |
118,467,345 | C[C@]12C[C@@H](CC(=O)O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O |
125,883,259 | COc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1Cc1ccccc1F |
93,992,620 | COc1cccc(SCC(=O)N2CCC[C@@H]2c2cc(C)on2)c1 |
141,651,706 | CCNC(=O)C1(C(=O)O)CC(/C=C/c2cc(-c3ccc(S(=O)(=O)[O-])cc3)cc(-c3ccccc3)[s+]2)=C/C(=C/C=C2\C=C(c3ccc(S(=O)(=O)O)cc3)C=C(c3ccc(S(=O)(=O)O)cc3)S2)C1 |
66,742,986 | C=CCN(CC=C)Cc1ccc(C(=C)C)cc1 |
100,095,153 | CCOC(=O)c1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c(C)c1 |
100,772,292 | COc1ccc(C2(NC(=S)Nc3cc(C)ccn3)CCCC2)cc1 |
2,307,694 | CN1/C(=C/C(=S)NC(=O)c2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21 |
7,087,160 | CCOC(=O)[C@H]1CCCN(C(=O)C(=O)c2c(C)n(C)c3ccccc23)C1 |
2,391,394 | CC(C)N(C(=O)COC(=O)c1ccc(Cl)cc1N)C(C)C |
68,175,244 | COc1ccc(Sc2c(N3CCN(S(=O)(=O)C4=CCC(Cl)S4)CC3)cnn(-c3ccccc3)c2=O)cc1 |
25,639,174 | Cc1cc(C)n(CC(=O)NNS(=O)(=O)c2cc(F)cc(F)c2)n1 |
145,288,166 | C.CC.CC.CC.CC.CC.Cc1ccc(C2C[C@@H](CO)Cc3cc(C)c(Cl)cc32)cc1C |
45,976,457 | Cc1s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(Cc2ccc(C(=O)NCCN(C)C)cc2)c1C |
112,554,319 | CCOC(=O)C#Cc1ccccc1OC(F)(F)F |
52,289,373 | C[C@@H](OC(=O)c1ccc2ccccc2c1O)c1nc(-c2cccnc2)no1 |
41,454,444 | Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N(C)C |
89,575,484 | O=C(OC1CC1)c1cc(=O)oc2c1=C1C=CCCC1C1CCC=CC=21 |
71,704,260 | CC(C)n1[nH]c(=O)c2c(-c3c(F)cccc3Cl)c3oc4c(O)c(=O)ccc4c3[nH]c21 |
170,213,732 | C=C/C=c1/c(-c2cccc(-c3cccc4ccccc34)c2)c2ccccc2c(-c2ccc3cc(-c4ccc5oc6ccccc6c5c4)ccc3c2)c1=C |
161,492,287 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c3c3ccccc3n4-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5c4c4ccccc4n5-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c3c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1 |
53,207,076 | CCOCCCNCc1c(C(=O)O)n(Cc2ccc(C)cc2)c2ccccc12 |
118,116,119 | CCCc1c(OCC2CO2)cccc1OCC1CO1 |
118,340,557 | COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cn[nH]c3-c3ccccc3)c12 |
57,119,462 | CC(=O)SCCC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)SC1C(=O)O |
66,828,717 | C=C(N)C1(CCCCCCCCCCCCC2(C(=O)O)CC2)CC1 |
171,039,874 | [H-].[H-].[K+].[K+].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn] |
67,974,206 | CN(C)c1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)nn1 |
67,505,744 | CCOC(=O)N1CC[C@H](N)c2cc(C(F)(F)F)ccc21 |
68,275,950 | COCCCN(CCN1CCSCC1(O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-] |
140,725,446 | CC1(C)c2cc(-c3ccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)cc3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21 |
89,679,644 | COc1cccc(N2c3ccc(-c4cc(-c5cccc6ccccc56)c5ccc6ccc(-c7cccc8ccccc78)c7ccc4c5c67)cc3C3(C)CCCCC23C)c1 |
58,913,947 | Nc1cnn(CCNCCO)c1N |
58,105,730 | CCCCCCCCCCCCCCCCNC(=O)CCN(CCN)CCNCCN(CCC(=O)NCCCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCCCC |
25,350,098 | Cc1nc(COc2cccc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)c2)cs1 |
124,530,886 | C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 |
3,680,039 | N#Cc1cnc(SCC(=O)Nc2ccccc2Br)nc1N |
156,449,864 | C=N/C(=C(\N=C(/C)N)c1ccno1)c1ccc(O)c(Cl)c1 |
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