CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,981,166 | CN1C[C@H](O)C[C@@H]1COc1nc(N)c2c(n1)CN(c1cccc(F)c1C(F)(F)F)CC2.[C-]#[N+]CC(C)N(CC)C(=O)C=C |
53,770,850 | Cc1cc(C)cc(-c2cc3cccc4c5cccc6cccc(c(c2-c2cc(C)cc(C)c2)c34)c65)c1 |
167,441,299 | COC[C@@H](C)n1c(C2CCN(CCOCCOCCOCCOCCOCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCC(=O)Nc6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21 |
6,452,832 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
88,005,175 | O=C(O)COc1c(C(=O)O)sc2cc(-c3sccc3CO)ccc12.[B-] |
130,337,083 | COc1cc(COC(C)(C)C)ccc1F |
142,410,737 | CCC1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)C1CCCN1 |
125,043,356 | Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC[C@H](C)C3)cc2C)cc1 |
100,286,624 | CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 |
136,499,208 | CC1CCC(Cn2c(C3(F)COC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 |
142,250,628 | CC1=CC2C=CC(Cl)=NC2(C)S1 |
46,284,225 | COCCn1c(SCC(=O)c2ccc(Br)cc2)nc2cc(C(=O)NC(C)C)ccc2c1=O |
96,579,383 | CCCC[C@H]1C=CCN1C(=O)c1cc(-c2ccccc2)on1 |
145,287,351 | [H]/N=C/N1CCC1c1ccc(F)nc1 |
70,942,037 | CCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCC(OC(N)=O)C1 |
134,326,518 | C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cc(OC)cc4ccccc24)C3)CC1 |
85,830,335 | O=S(=O)(c1ccccc1)c1ccc(-c2ccc(S(=O)(=O)c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1 |
130,245,727 | COCOc1cc2c(=O)c(I)c(C)n(C)c2cc1OCOC |
136,065,167 | O/N=C/c1ccc(-c2ccccn2)cc1 |
9,156,874 | C[C@H]1Cc2ccccc2N1CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl |
156,679,744 | CCCCC/C=C\C(O)C1OC1CCCCCCC(C)(C)C(=O)O |
76,314,982 | C[C@H](CCNC(=O)OCc1ccccc1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
15,205,612 | Cc1c(C(=O)O)oc2nn(C(C)C)c(C)c12 |
69,881,483 | COC1NN(C(C)(C)C)C(=O)C1=O |
158,717,434 | COc1cc2c(NC3CCCC3)cc(C)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCN(C)CC3)cc(C(F)(F)F)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCN(C)CC3)cc(C)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCN(C)CC3)cc(C3=CCCCC3)nc2cc1OCCCN1CCCC1 |
96,999,096 | COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2[nH]ccc2c1 |
126,188,406 | CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Br)cc1)N1C(=O)c2ccc(C(=O)OCc3ccc(Br)cc3)cc2C1=O |
123,432,600 | Cc1ccc(OC2CCN(C3COC3)CC2)cc1 |
146,539,932 | c1ccc(-c2ccc3c(c2)c2cc4ccccc4cc2n3-c2nc(-c3cc4c(c5ccccc35)c3ccccc3n4-c3ccccc3)c3ccccc3n2)cc1 |
98,696,490 | C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H]2CC[C@H]1C2 |
44,571,614 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(F)cc3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
125,080,274 | CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(C)cc3)cc21 |
92,902,296 | Cc1cccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)c1 |
164,715,760 | CCc1cc(Oc2ccnc(Nc3cccc(C(N)=O)c3)c2)n(-c2cccc(C)n2)n1 |
2,214,107 | C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc2ccccc2s1 |
68,807,076 | C[C@H]1CN(C(=O)O)CCN1C[C@H]1COC(C)(C)O1 |
145,450,961 | C=C/C=C(\S[S+](c1ccccc1)c1ccccc1)c1ccccc1 |
31,517,055 | O=C(CCn1cncn1)Nc1ncc(Cc2ccc(Cl)cc2)s1 |
69,826,621 | CC(=O)Nc1nnc(S(=O)(=O)NC(=O)[N+]2(C3CCNCC3)CCC(Oc3ccc(Cl)c(Cl)c3)CC2)s1 |
56,991,093 | CCc1c(CC(N)=O)c2c(O)cccn2c1-c1cccc2ccccc12 |
1,174,117 | CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccccc1Cl |
121,555,871 | Cc1ccc2ncc(C(=O)Nc3nc(C(N)=O)cs3)n2c1 |
68,154,846 | C[C@]1(F)C(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H]1O |
92,582,337 | C[C@H](Cn1cccn1)C(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C |
10,749,620 | CCCn1ccc([N+](=O)[O-])c1C |
58,133,670 | COC[C@H](C)Oc1cc(Oc2ccc(C(=O)CC3CCN(C)CC3)cc2)cc(C(=O)Nc2nc(C)ns2)c1 |
23,511,849 | COc1cc(CC(=O)[N+]2(Oc3ccc(C(=O)O)cc3)CCCC2)ccc1NC(=O)Nc1ccccc1Cl |
118,679,349 | O=C(NCC1=NOC(COc2ncccc2Br)C1)c1ccc2nccn2c1 |
21,541,976 | CCCCC1CCCCCCCC(=O)C1Br |
144,403,882 | CCCS(=O)(=O)Nc1ccc(F)c(N2C=C(c3ccc(NC(C)=O)nc3)NN2)c1F |
89,920,753 | Fc1ccc(-c2c([Si])ccc(Cl)c2-c2ccc(F)cc2)cc1 |
40,661,816 | Cn1c(SC[C@H](C#N)CCC#N)nc2ccccc21 |
129,077,456 | CC(C)C(=O)OCOCOCSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O |
19,860,262 | CCC(C)[Sn](O[Sn](C(C)CC)(C(C)CC)C(C)CC)(C(C)CC)C(C)CC |
59,160,147 | O=C(CN1CCC(C(F)(F)F)CC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1 |
131,793,117 | CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
70,903,961 | O=C(C1CN(C(=O)C2CC2)C1)N1CCC(Nc2cc(C3C=C(Cl)C=CC3)cc3ccncc23)CC1 |
140,414,859 | CC(=O)N(C(C)=O)C1CCC2CC(N3C(=O)C4CC5CC(C)C(C)CC5CC4C3=O)CCC2C1 |
22,015,443 | COc1ccc2ccccc2c1-c1nc(Cl)nc(Cl)n1 |
17,730,209 | Cc1ccccc1CSCC(=O)NN=C1CCCCCC1 |
122,442,633 | O=C(Nc1ccc(Cl)cc1)c1cnc2c(cnn2Cc2ccccn2)c1Cl |
60,083,251 | CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4cnccc34)C(=O)[C@H]12 |
156,329,215 | CSSc1ccccc1C(C)(C)C(C)(C)OC(=O)O |
30,125,974 | O=C(COc1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 |
51,044,926 | Cc1nn(C)c(C)c1NC(=O)c1cc2sccc2n1C |
70,980,105 | COc1ccc(-c2nc(C(COC(C)=O)Oc3ccc(F)c(C(N)=O)c3F)oc2Br)cc1 |
164,709,607 | Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(CCO)nc(N2CCOCC2)c1 |
129,168,840 | CC(C)n1c(=O)[nH]c2c(c1=O)CCC[C@H](CC1CCOCC1)N2 |
164,547,025 | C/C=C1/CN(CCc2ccc(F)cc2)CC[C@H]1C(=O)c1cc2ccccc2[nH]1 |
156,496,158 | CC[C@@H]1CN(c2nc(=O)n(C)c3ccc(Cl)nc23)[C@H](C)C[C@@H]1Oc1ccc(OC(C)C)cn1 |
163,223,921 | COc1c(F)cccc1Nc1c(-c2ccncc2O[C@H](C)[C@H]2CCN2C(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2 |
15,683,591 | CC/C(C)=N/c1ccc(OC)cc1 |
170,106,457 | C#CN(C#CC1CCC(OC)CC1)[C@H]1CCCC[C@@H]1Oc1ccc2c(c1C1CCCC[C@@H]1OC)CN(C1CCC(=O)NC1=O)C2=O |
67,652,948 | COC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCCN2CCN(Cc3ccccc3)CC2)C1 |
121,589,969 | CC(=O)c1ccc(NC(=O)NCCc2ccc([N+](=O)[O-])cc2)cc1 |
53,795,452 | CC(C)(C)CC(N)C1(c2ccccc2)CCC1 |
47,024,288 | CS(=O)(=O)N1CCCN(C(=O)CCCc2cccs2)CC1 |
67,729,425 | CN1CCCCC1=C(c1ccn(C)c1)c1ncc[nH]1 |
154,650,952 | CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1F)NC1CCC(N)CC1 |
44,382,207 | NC(=O)C1(c2ccccc2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cccnc3)CO2)CC1 |
161,463,593 | C.C.C.CCOc1ccc(-n2nc3ccccc3n2)c(O)c1 |
50,948,057 | CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1cn2ccsc2n1 |
160,844,695 | CC(=O)O[C@@H](C(=O)N1Cc2ccccc2C1)[C@@H](OC(C)=O)c1cncc(-c2ccccc2)n1.CC(=O)O[C@@H](C(=O)N1Cc2ccccc2C1)[C@@H](OC(C)=O)c1cncc(Cl)n1.CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)c1cncc(Cl)n1.C[C@H](O)[C@@H](O)c1cncc(Cl)n1.O=C([C@H](O)[C@@H](O)c1cncc(-c2ccccc2)n1)N1Cc2ccccc2C1 |
99,886,021 | Cc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc(Cl)cc3)C1=O)[C@@H](C)CC(C)(C)N2C |
79,589,209 | O=S(=O)(CCO)NCC1CCC1 |
166,542,198 | C/C=C(/CC)C(=O)NCC |
161,738,010 | CC1(C)OB(c2ccc(N3CCNCC3)nc2)OC1(C)C.COC(=O)OCc1ccc(OC)c(-c2cccc(Cl)c2)c1F.COc1ccc(Cc2ccc(N3CCNCC3)nc2)c(F)c1-c1cccc(Cl)c1 |
164,042,481 | C=Cc1cccc2c1CN(C(=O)O[C@H]1CNC(C(F)(F)F)C1)C2 |
21,509,220 | [H]/N=C1\N(CCC(=O)OC)c2ccccc2C1(C)C |
57,579,575 | CN(C)c1ccc(/N=N/c2ccc(SSc3ccc(N)cc3)cc2)cc1 |
129,467,489 | O=C(O)[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(N2CCNC2=O)c1 |
134,300,856 | O=C1/C(=C/c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)s2)C(O)c2cc3ccccc3cc21 |
92,843,827 | C[C@H]1CN=C(c2cccc(O)c2)N1 |
140,550,980 | CCC(CC)[C@H](CO)c1ccccc1S(N)(=O)=O |
54,632,844 | CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC)cc2OC[C@H]1C |
90,162,311 | CC(C)c1ncccc1-c1cccc(C(C)(F)F)c1 |
153,428,769 | Cn1c(-c2[c-]c(Oc3[c-]c(-c4nc5ccccc5n4C)cc4ncccc34)c3cccnc3c2)nc2ccccc21.[Pt+2] |
71,153,608 | COCCNCC(O)COc1cccc2[nH]c3ccccc3c12 |
87,247,151 | NC1CCC(=Cc2ccccc2P(c2ccccc2)c2ccccc2)C(=Cc2ccccc2P(c2ccccc2)c2ccccc2)C1N |
140,860,240 | Cc1cc(NCc2ccc(N)cc2)ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl |
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