CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
164,757,782 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c(oc7cc(-c8ccccc8)cc(-c8ccccc8)c76)c54)n3)cc2)cc1 |
140,555,071 | Cn1c(-c2cncc(CN[C@@H]3CCN(C(=O)O)C3)c2)c(C#N)c2ccc(Cl)cc21 |
70,697,806 | COC(=O)/C=C1/[C@H](OC(=O)c2ccccc2)[C@@]2(C)O[C@](O)(C(=O)OC)[C@@]13COc1c4c(cc(c13)[C@H](OC(C)=O)[C@@H]2C)OCO4 |
166,566,106 | c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccc8ccccc8c7)c6)cc5)c5cccc6oc7ccccc7c56)cc4)cc32)cc1 |
70,898,520 | c1ccc(Nc2ccc3c(c2)c2cc(-c4cccc5ccccc45)ccc2n3-c2ccccc2)cc1 |
16,015,249 | COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OC(=O)c1cccc(C)c1 |
75,383,717 | Cc1oc(CN(C)C(=O)c2cccc3ncccc23)cc1C(=O)O |
22,671,008 | [H]/N=C1\CC=CC=C1Cl |
8,174,646 | O=C(COC(=O)c1cc(F)cc(F)c1)Nc1ccc(Cl)cc1 |
157,415,243 | CC.CC.CCC12CCC(CC)(CC1)CC2.CCC1CCC(CC2CCC(CC)CC2)CC1.CCCC1(CCC)CCC(C2CCC(CC)CC2)CC1.CCCC1(CCC)CCC(C2CCC(CCC)(CCC)CC2)CC1.CCCC1(CCC)CCC(c2ccc(CC)cc2)CC1.CCCC1CC2C3CC(CCC)C(C3)C2C1.CCOC1C[C@H](OCC)[C@H](OCC)CO1.CCOC1OC[C@@H](OCC)[C@@H](OCC)[C@@H]1OCC.CCOC1OC[C@@H](OCC)[C@H](OCC)[C@H]1OCC.CCOC1[C@@H](OCC)[C@@H](OCC)O[C@H]... |
18,549,887 | CN1CC2CC1CN2CCCCNC(=O)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O |
28,732,992 | COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(N4CCNC4=O)cc3)C2)c(OC)c1 |
135,736,265 | O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(O)cc1 |
154,241,434 | CC(C)(C)SCCSc1ccc(O)c(-c2ccccc2)c1 |
117,875,015 | CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(=O)[nH]c2)c1F |
93,098,781 | CCCN1C(=O)N[C@@H](c2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2)C(C(=O)OC)=C1C |
138,635,719 | Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)NCc1c(F)cccc1F |
94,171,926 | CCN1C[C@H](CN(C)C(=O)NCc2ccccn2)Oc2ccccc21 |
161,845,555 | Cc1cc(O)c(C(=O)/C=C/c2c(Cl)cccc2Cl)c(C)c1C1CCN(C)CC1 |
797,982 | COC(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1 |
140,931,491 | CCCO[Si](c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1 |
163,754,086 | [H]/N=C(/N=C(\c1ccccc1)N(C)[C@@H](C)C(C)CC)c1ccccc1 |
144,340,303 | COCCOc1cc(I)ccc1C(=O)N[C@@H]1C(C)C[C@]2(O)CC3CC1C32 |
67,496,367 | COc1ccc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)c(OC)c1 |
157,005,074 | CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@@H](CO)COC(C)=O |
25,808,165 | COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC |
58,986,434 | O=Pc1ccccc1-c1ccccc1O |
145,172,689 | [H]/N=C(\c1ccccc1OC)c1nc(Nc2ccc(C3CCNCC3)cc2OC)ncc1NC |
170,256,917 | C=C(C)/C=C\c1cc(-c2ccn3nc(N)ncc23)ccc1C |
161,479,891 | CC1(C)c2ccc(-c3cccc(-c4ccc5c(c4)-c4cc(-n6c7ccccc7c7ccccc76)ccc4C5(C)C)c3)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc21.CCn1c2ccccc2c2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5CC)c3)ccc21.c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccs2)cc(-c2ccc3c(c2)c2cc... |
154,681,615 | COc1ccc(C2=Cc3ccc(OCc4ccccc4)cc3CC2)c(NC(C)=O)c1 |
121,482,877 | Cc1ccc([C@H]2[C@@H]3CC(CCO)(CCO)C(=O)N3CCN2C(=O)N(C)[C@H](C)c2cc(Cl)cc(C(F)(F)F)c2)c(C)c1 |
58,855,526 | Cc1c(C(F)(F)F)c(F)c(SOOO)c(F)c1C(F)(F)F |
164,739,924 | CC(C)C(=O)NCC(C(F)(F)F)S(C)(=O)=O |
132,053,966 | N[S+]([O-])CCC1CC(Nc2ncncc2C(=O)c2cn(CCc3cccc(F)c3)c3ccccc23)[C@H](O)C1 |
149,164,792 | CCNC(I)C([NH])I.[U] |
154,175,297 | CCN1CC2=C(C1)c1ccccc1N(C(C)=O)c1ccccc12 |
88,624,811 | C/C(=N/OCC(C)Cc1ccccc1)C(=O)O |
45,964,647 | CCCCc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2c(C)nn(-c3ccccc3)c2n1 |
124,717,731 | CC(=O)OC[C@@]12CO[C@@H]3c4ccccc4O[C@](C)(C[C@@H]1C)[C@H]3[C@H]2C |
156,676,530 | O=[N+]([O-])c1ccc(N(CCBr)CCBr)c(S(=O)(=O)N2CCc3cccnc3C2)c1 |
145,036,129 | C#C.C=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3nccc(N4CCCCC4)c3[nH]2)c1F)NC(C)C |
25,191,903 | O=C(Nc1cccc(N2CCCCC2)c1)c1c(NC[C@@H](O)c2ccccc2)cc[nH]c1=O |
153,695,758 | CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1scc(Cl)c1C(=O)O |
58,099,031 | c1cc(-c2cccc(-c3cccc(-c4ccc5c(ccc6ccccc65)c4)n3)n2)cc(-n2c3ccccc3c3cnccc32)c1 |
89,015,607 | CCOC(=O)OCOC(CC)CC |
124,906,597 | O=C(C[C@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1nc(-c2cccs2)cs1 |
92,628,557 | C=CCN1CCc2cc(-c3cncn3C[C@H](C)n3nc(C)cc3C)ccc21 |
44,608,195 | CC(C)N1CCN(c2c(Cl)cc(C(F)(F)F)cc2/C=C2\SC(=O)NC2=O)CC1 |
144,891,139 | COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCC(C)N6C)[nH]c5c4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C.COC(=O)NC(C=O)C(C)C |
118,276,473 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)O |
168,421,988 | CC(C)(C)c1cc(-c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2C(C)(C)C)cc(C(C)(C)C)c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ccccc2)c1C(C)(C)C.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(C(C)(C)C)c1C(C)(C)C.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1C(C)(C)C.CC(C)(C)c1cccc(-n2c3ccccc3c3ccccc32)c1C(... |
56,848,524 | CCC(=O)N1Cc2nc(OC3CCN(C4CCC4)CC3)oc2C1 |
144,616,522 | CC(C=O)N(C(=O)C1(S)CC(C#N)C(c2ccc3c(c2)OCO3)N1)C1CC1 |
3,519,563 | O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 |
66,820,239 | CC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)NC6CCNCC6)c5)cc4C3)c2C1 |
163,530,667 | c1ccc2c(c1)[IH]c1c-2cccc1N(c1cccc2c1sc1ccccc12)c1cccc2c1sc1ccccc12 |
118,964,898 | C=C1CCc2c1cccc2-c1ccc(OC)c(OC)c1OCC(C)C(=O)OC |
167,028,455 | C=CCC/C=C/C(CC)=C(\c1ccc(C2CCN(CC)CC2)cc1)c1cccc(O)c1 |
156,242,424 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](c2cc(OCCOCCOCCCCN3CCC4(CC3)CCN(c3cc(-c5ccccc5O)nnc3N)CC4)no2)C(C)C)cc1 |
557,734 | CC(C)CNCCC#N |
69,335,437 | CN(C)CCO[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C |
88,766,835 | CC(C(=O)O)C(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1 |
67,098,448 | COc1ccc2nc(-c3cc(N4CCC(C(=O)N5CCCCCC5)CC4)ccc3Cl)[nH]c2c1 |
100,035,766 | Cc1cccc(-c2noc(CN(C)C(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)n2)c1 |
142,265,792 | CC/C=C(C)\C=C1/C(C)(C)CCC2C(C)(C)C(=O)C(C#N)=CC12C |
25,475,686 | O=C(Nc1nnc(C2CC2)s1)c1ccc(O)c(Cl)c1 |
145,817,413 | CC(CSC1CC[Te]C(SCC(C)OS)C1)OS |
94,380,158 | C=CCNC(=O)CN1CCC[C@@H](CNS(=O)(=O)C(C)C)C1 |
160,277,175 | CCC(=O)c1cc(COc2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cc(F)cc(CN)c3)c2)ccn1 |
53,948,749 | C#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C(C)=CCC(F)(F)F |
67,149,132 | CO[C@@]12[C@H]3[C@H](O)C[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@]1(O)C[C@@H](O[C@@H]1O[C@@H](C)C(O)[C@@H](O)[C@H]1O)C[C@H]2O |
35,572,645 | Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)c1 |
91,098,926 | O=C(O)N1CCC(C(=O)O)(C(F)F)C1 |
92,278,740 | C=C[C@H](C)[C@@](C)(O)C(C)C |
153,375,965 | CC.CCC/C=C(/C=C(\c1cc(CC)c(C(CC)CCCCCCCCCCCC)cc1C)C(CCC)CCC(C)CC)C1CCC(C)O1 |
97,126,468 | Cc1c(Cl)cc(C(=O)N2CCC[C@H](C#N)C2)cc1Cl |
35,021,129 | CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](O)CO |
161,732,913 | CCc1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21.[SiH3]c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)nc2Cc2cccc3c2nc2n(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ccccc4-5)c4ccccc4n32)cc1.c1ccc(-c2nc(Cc3cccc4c3nc3n(-c5ccc6c(c5)-c5ccccc5-c5ccccc5-c5ccccc5... |
121,478,082 | O=C(OCc1ccccc1)C1C[C@H](O)C[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5C[C@@H](O)CN5C(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1 |
7,333,891 | CC(C)Sc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1 |
10,182,289 | CC1CN(c2ccc(Nc3ncc4ccc(NC(=O)NC(C)(C)C)nc4n3)cc2)CC(C)N1 |
144,867,704 | C=CCN1NNc2c1ccc(/C=C/C(=O)OCC)c2C |
99,854,920 | C[C@H]1CC(C)(C)C[C@@](CO)(NC(=O)Cc2cccnc2)C1 |
53,715,862 | CC(C)(C)OC(=O)NOCC1CN(C(=O)OC(C)(C)C)CCO1 |
58,412,638 | Cc1ncc(C)c(Nc2cccc(C(=O)N3CCCC3)c2)n1 |
155,391,692 | CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O |
33,314,987 | C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1 |
98,772,389 | Cc1nc2c3ccccc3nc(N3C[C@@H](C)C[C@H]3C)n2n1 |
135,984,025 | C[C@]12CC[C@@H]3c4ccc(OC(=O)CCC(NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O |
2,252,089 | CCOC(=O)C(CNC(=O)c1ccccc1)(Oc1ccc(Cl)cc1)C(=O)OCC |
129,332,739 | Cc1nc(CN(C)[C@H]2CCCN(Cc3cccc4nccn34)CC2)no1 |
167,558,719 | Cc1c(Oc2ccnc3cc(Cl)ccc23)cccc1C(=O)NCc1ccncc1.[C-]#[N+]c1ccc2c(Oc3cccc(C(=O)NCc4ccncc4)c3C)ccnc2c1 |
134,341,730 | CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCNC/N=C/N)CCCNC/N=C/N)CCC4(C)C3CCC12C |
59,021,604 | C=CCN1CCC(C(O)(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 |
88,418,632 | CC1(C)CCCN(C2C(=C=O)C=CC=C2N(CC(=O)O)C(=O)CN)C1 |
70,813,999 | CCN1CC2CC2(C2=CCC(N3CCN(S(=O)(=O)C4=CCC(C)C=C4)CC3)C=C2)C1 |
89,588,591 | COc1ccc(-c2ncc3nc(-c4ccnn4C)n(-c4ccc(C5(N)CCC5)cc4)c3n2)cc1 |
70,581,703 | [H]/N=C1/N=C(CC(=O)NC2C(=O)N3C(C(=O)O)=C(c4nnc(NC(C)=O)s4)CS[C@@H]23)CS1 |
99,703,564 | O=C(Nc1nc2ccccn2n1)N[C@H](CO)Cc1ccccc1 |
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