CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
26,470,638 | OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2O |
141,262,039 | O=c1[nH]c2c(OC(F)F)cccc2cc1F |
164,777,911 | [C-]#[N+]c1ccc2c(c1)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)cc(C)c12 |
90,077,695 | CC(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N6CCN(C)CC6)nc5)nc4c32)CC1 |
88,250,155 | CCCCCC1CCC(c2ccc(-c3ncc(Br)cc3F)cc2)CC1.Fc1cc(Br)cnc1Br |
69,531,900 | C=CCOC(=O)Cc1ccc(OC2CCN(C(=O)O)CC2)cc1 |
58,403,297 | CCC1(OC(=O)C(C)(CC(C)(C)C(=O)OCC(F)(F)F)CC(C)(CC)C(=O)OC(C)CC(C)(O)C(F)(F)F)CCCC1 |
157,282,627 | C=O.O=C(OCC(CCO)COCCCO)ON1C(=O)CCC1=O |
100,133,899 | Cc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(C)c1 |
154,091,404 | C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2CCC(=O)O |
58,319,137 | COC(=O)CCc1ccc(C#Cc2ccnc(-c3ccccc3)c2)cc1 |
53,225,501 | Cc1ccc(F)c(-c2cc(Cl)ccc2C(=O)O)c1 |
125,778,917 | CCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OC)c(Cl)c1 |
89,163,273 | CCC(CC)CC(C)C1CCN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C1=N\Br |
168,124,361 | CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)[se]c3c4ccc4ccc5ccccc5c43)ccc21 |
87,592,511 | Cc1ccc(C)c(S(=O)(=O)N(Cl)c2ccc3c(c2)c(=O)[nH]n3CCc2ccccc2)c1 |
69,628,952 | CC(C)CC1C/C=C(/O[Si](C)C)CCCC1 |
56,758,778 | CC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCO)[C@H](c2ccc(OC)cc2)N1C |
100,007,386 | CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 |
158,055,391 | C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(Cc2ccsc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1.C=C[C@@H]1C[C@]1... |
123,990,835 | C=CCN1CCN(Cc2ccc(CN3CCN(C)CC(C4CN(C)CCCN4Cc4ccc(N5CCS(=O)(=O)CC5)cc4)C3)cc2)CC1 |
66,908,087 | O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2nc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1 |
98,179,970 | O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCCN1CCOCC1)[C@@H]3C(=O)NC1CCCCC1 |
147,629,420 | CC1=NCC(NC(=O)c2cc(O)cc(Oc3ccc(C(=O)N4CCC4)nc3)c2)N=C1 |
53,554,203 | Cc1ccc(C(=O)N2CCCC(n3cccn3)C2)cc1S(C)(=O)=O |
155,746,092 | N#C/C(NN)=C(/N)c1cc(Cl)cc(-c2cc3ccccc3s2)c1 |
72,941,105 | O=C(c1scc2c1OCCO2)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1 |
87,102,150 | CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl.Cl.Clc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1 |
7,558,059 | N#CCSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 |
90,045,075 | CC(ONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCN1 |
92,738,985 | CCOc1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2ccccn2)C3=O)cc1 |
1,226,404 | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(COc2ccccc2[N+](=O)[O-])o1 |
165,377,183 | Cc1c(C)c(C)c2c(c1C)Cc1cc(-c3ccc(-n4c5c(C)cccc5c5ccc6c(c54)-c4ccccc4C6(C)C)cc3)ccc1C2=O |
100,219,100 | CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O |
69,104,986 | CCC(CC)N1CCN(C(=O)O)[C@@H](C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1 |
156,352,051 | N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4cncnc4)cc3c3cc(-c4cncnc4)ccc32)c(-c2ccccc2)c(-n2c3ccc(-c4cncnc4)cc3c3cc(-c4cncnc4)ccc32)c1-n1c2ccccc2c2ccccc21 |
124,262,002 | CC(C)c1c(Cl)ncnc1NNC(=O)[C@H]1CCC[C@@H](C)C1 |
58,702,093 | O=C(NCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccccc2Cl)C1 |
40,473,686 | COc1cccc(C2=NO[C@H](C(=O)NC3CCCCC3)C2)c1 |
21,532,575 | CCCOC(=O)c1cn(CC)c2nc(N3CCN(C)CC3)ncc2c1=O |
146,292,403 | Cc1cc(-c2ccn(C)c(=O)c2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1 |
15,990,785 | CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)ccc21 |
20,272,688 | CCCCCOc1ccc(-c2ccc3c(c2O)C(=O)c2cc(Cl)cc(O)c2C3=O)cc1 |
38,638,915 | CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCC(c2ccccc2)c2ccccc2)c1 |
40,845,470 | CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 |
91,966,628 | O=C(NCc1nccc(N2CCCCC2)n1)c1cccc(C(F)(F)F)c1 |
72,046,650 | CN(Cc1ccccn1)C(=O)c1ccc(-c2ccco2)[nH]c1=O |
57,619,477 | O=C(c1ccc(NCc2ccc(Cl)cc2)nc1F)c1c[nH]c2ncccc12 |
121,434,601 | COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)NS(O)(O)N12 |
1,108,444 | Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O |
167,196,823 | CCCCNC1(CCCC)c2cc(Br)ccc2-c2ccc(Br)cc21 |
136,600,470 | COc1c(O)c2c(O)cc(CO)c3c4c(CO)cc(O)c5c4c4c(c1C(C(C)=O)C(C)=CC=4C1=N[C@H]4CCCC[C@H]4NC15)c23 |
170,703,610 | CC.CC(C)(/C=C(\C#N)C(=O)N1CCCCCC1)N1CCOCC1.O=C(O)CC1(C(=O)O)CC(=O)OB(C(Cc2ccccc2)NC(=O)O)O1 |
21,892,793 | Cc1ncc(C2=CCC3CCNC3C2)cc1C#N |
70,324,239 | CN[C@@](C)(Cc1ccccc1)c1nnc(C2CCCC(=O)c3ccccc32)o1 |
69,172,076 | OCCN1CCN(CCO)CC1.OCN1CCN(CO)CC1 |
57,780,852 | CC(C)(C)c1ccc2c(c1)NCC(C(=O)O)N2 |
159,724,874 | CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCc1ccccn1.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)NCCCCO.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)NCCc1cccc(O)c1.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.CC(C)(N)C(=O)N[C@H](OCc1ccccc1)c1nnnn1CCOC(=O)NCCSCCO.CCC(=O)OCCCCNC(=O)OCCn1nn... |
143,465,578 | C=C/C=C(\C)CC1(C)Cc2ccccc2C(Cc2cccc(C)c2)C1 |
98,314,411 | Cc1nnc2n1[C@H](C)CN(C(=O)CC1=CSC3=NCCN13)C2 |
154,662,063 | COC(=O)c1coc(S(=O)O)c1 |
44,292,377 | COC1CCCC(OO)CO1 |
130,225,149 | CC(C)C[C@@H](CC(=O)O)CN(CCS(=O)(=O)F)CCS(=O)(=O)F |
162,473,051 | CC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)c(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc21 |
46,355,903 | CCc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)cc1 |
164,730,958 | c1ccc(-c2ccc(N(c3ccc4c(c3)-c3c(ccc5ccccc35)C43c4ccccc4Oc4ccccc43)c3ccc4oc5ccccc5c4c3)cc2)cc1 |
166,804,067 | C=N/C(=N\C1=C(c2cccc(COC)c2)C(=O)C2=CCCC=C2C1)N(C)C |
141,011,227 | Fc1ccc(Sc2ccc(C3CCCCO3)cc2)cc1 |
53,155,454 | Cc1ccccc1CNC(=O)Cn1c(C)cc(-c2nnc(-c3ccccc3)o2)c1C |
160,106,338 | CCC/C=C1\OC(=O)C2=C1CCC=C2.CCCC[C@H]1OC(=O)C2=C1CCC=C2 |
142,754,313 | CC(C(=O)O)(C1CCC1)C1CCC1 |
170,386,378 | CNC(=O)C1CCCN1C(=O)CC(C)C |
46,909,472 | CN1C(C(=O)c2ccc3ccccc3c2)=C(OC(=O)COc2ccc3ccccc3c2)c2ccccc2S1(=O)=O |
140,171,896 | COC(=O)c1cnn(-c2c(F)cc(F)cc2F)c1C(C)C |
129,137,894 | Cc1ccc(-c2ccc(C)n2CCOS(C)(=O)=O)c(S)c1 |
155,114,628 | C[C@H](COCc1ccc(C#N)c(Br)c1)NC(=O)OC(C)(C)C |
22,281,128 | CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2Cl)cc1 |
165,038,162 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c1N1C(=CN(C)[C@@H]1C)c1ccccc1-2.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.Cc1cccc2c3ccccc3n(-c3cccc[n+]3C)c12.Cc1cccc2c3ccccc3n(-c3n(C)cc[n+]3C)c12.Cc1ccccc1-c1c2c(cc[n+]1C)C=C=C2.Cc1ccccc1-n1c2ccccc2c2ccc[n+](C)c21.Cc1ccccc1-n1ccc[n+]1C.Cc1ccccc1N1C=C... |
8,058,311 | CC(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)[C@H](C)c1ccccc1 |
167,511,994 | Cc1ccccc1Nc1ncc(-c2cnn(C)c2)cc1NC(=O)c1ccc2[nH]ncc2c1 |
160,406,096 | C.CC(C)C(=O)Nc1ccccc1 |
124,497,333 | Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1 |
118,472,507 | CC(=O)Nc1ccc(F)cc1-c1ccc(F)c(F)c1 |
167,080,713 | CCCOC1=CCC(C(C)CCOCC)=NC(C)=C1 |
68,745,556 | COC(=O)CCc1cc(Br)c(OCC2CCCC2)c(Br)c1 |
126,158,329 | CCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(I)c1OCC(=O)Nc1ccccc1C(F)(F)F |
70,703,678 | Cc1ccc(Nc2ccc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nn2)nc1 |
21,040,139 | COC(=O)c1cccc(NCCOCc2ccccc2)c1C(=O)OC |
169,843,416 | N#Cc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)n3)c2)c1 |
915,228 | COc1ccc2[nH]c3c(=O)n(Cc4ccc(C#N)cc4)cnc3c2c1 |
129,328,995 | CN1CCN(C(=O)C(C2CC2)C2CC2)C[C@H]1c1nccn1C |
6,445,102 | CC(=O)OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 |
50,758,381 | COc1ccccc1-c1noc(CCCn2c(=O)[nH]c3cc4c(cc3c2=O)OCO4)n1 |
124,603,940 | O=C1O[C@@H](c2ccccc2)CN1C1CCNCC1 |
59,983,195 | CC(C)Cc1cccc2c1OCO2 |
155,388,942 | CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CCCCNCCN1C2=O |
136,431,930 | CCNC(=O)c1c(O)nc(C(C)(C)C)[nH]c1=O |
97,103,268 | CC1(C)C[C@@H]2C[C@@](C)(C[C@@H]2S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)C1 |
94,137,577 | Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)CC(C)C)C2)n1 |
12,626,046 | COc1ccc(C(=O)CC#N)c(OC)c1 |
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