CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,890,275 | CCOC(=O)CCCCNc1ccc(OCC)cc1N |
169,841,599 | CC1(CNC(=O)C2(c3cccc(NC(=O)CC4c5ccccc5OCC45CC5)c3)CCOC2)CCC1 |
155,204,093 | CN1C[C@H]2CC(CO)C[C@@]2(CN)C1 |
89,334,748 | C=C(C)OC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O |
59,109,794 | COCOc1ccc([C@H]2COc3cc(OCOC)ccc3[C@H]2CCCCCCCCCO)cc1 |
167,562,213 | c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6c(-c7ccccc7)cccc6c45)c4ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc5oc6cc(-c7ccccc7)ccc6c45)c4ccccc34)c2)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3cccc4oc5c(-c6ccccc6)cccc5c34)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3cccc4oc5c(-c6ccccc6)cccc5c34)c3ccccc23)cc1 |
1,737,896 | CCCCS(=O)(=O)/C=C/c1ccccc1 |
57,528,368 | CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C |
159,436,212 | C#CCN(Cc1ccc(F)c(C)c1)c1ccc(F)c(NC(=O)OC)c1.C#CCN(Cc1ccc(F)cc1)c1ccc(F)c(NC(=O)OC)c1.C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)cc1.C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)cc1 |
145,793,798 | C=CS(C=C)(C=C)C1(S)CCCCC1S |
122,538,399 | CCOc1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1 |
11,725,721 | [H]/N=c1\ccc(Cl)c(CC(=O)NCc2cc(Cl)ccc2CN)n1O |
139,409,174 | C=COC(=O)CCOc1ccc(C(=O)Oc2ccc(OCCCOC(=O)C=C)cc2)cc1 |
49,701,548 | CCc1nc(-c2ccc(N3CCN(C(=O)Cn4cnc5ccccc54)CC3)nc2)no1 |
142,345,903 | COC.[H]/N=C/c1c(NC)cc(C=O)c(C)c1N |
69,471,911 | Cc1ccc(NC(=O)C(C)C)cc1C1=CCN(C(=O)O)CC1 |
160,558,598 | C=C1C(Cl)=CC=C(c2ccc(F)cc2Cl)N1CC.[Y] |
87,059,859 | O=S(=O)(O)C/C=C/F |
4,720,773 | CCOc1cc(CNC2CC2)cc(Cl)c1OCc1ccccc1 |
132,421,327 | O=C(CCc1n[nH]c2c1CCCC2)NC1CCN(S(=O)(=O)c2ccccc2)CC1 |
170,375,269 | C=CC(=O)N1CCN2c3c(c(=O)n(-c4c(CC)ncnc4CC)c4c(=O)n(-c5c(N)c(Cl)cc(Cl)c5F)c(C)cc34)OCC[C@H]2C1 |
135,385,749 | Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1ncnc2c1OCC(C)(C)N2 |
52,943,779 | COc1ccc2c(c1)C(C)N(c1nc(C(C)(C)c3ccc(F)cc3)nc(C)c1C)CC2 |
16,019,090 | CCc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)cc1 |
123,465,581 | CCCOC(CC)(CCC)CCC |
141,031,331 | C=CC(=O)O[Si](C)(C(C)CC)C(C)CC |
28,083,760 | c1cnc([C@@H]2NN[C@@H]3SCCCN32)cn1 |
100,405,790 | CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c2ccc(C)cc2)cc1 |
59,910,841 | CC(C)(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC#N |
50,843,151 | O=C(NC1CC1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1 |
144,909,882 | BrC1=CCC(N(c2ccc(Br)cc2)c2ccc(Br)cc2)C=C1 |
168,141,853 | [Ir].c1ccc(-c2cccnc2)nc1.c1cnc2c(c1)c1cccc3sc4cccc2c4c31 |
146,386,565 | Cc1cnc2ccc(-c3nc(CNCC4CCCN4C)c(N)nc3-c3ccc(F)cc3)cn12 |
149,474,561 | CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6c6cccc(F)c56)CN4C(=O)[C@@H](NC(=O)c4ccns4)CCCCC/C=C\[C@@H]2C3)CC1 |
47,005,148 | COC(=O)c1cc(CNC(=O)CCOc2ccccc2OC)ccc1OC |
260,507 | O=C(CC(=O)c1ccccc1)CC(=O)c1ccc(C(=O)CC(=O)CC(=O)c2ccccc2)cc1 |
84,071,059 | COc1nc(C#N)ccc1C |
164,911,757 | C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cnn(C3COC3)c2)ncc1F |
142,212,038 | O=C(O)CCC1(O)CC(=O)OC(CCC(=O)CCC(=O)CCC2CC(O)CC(=O)O2)C1 |
143,754,551 | CCC=C/C(=C\C=C(/C)OCC(=O)OC(C)C)C(=O)c1ccc(Cl)cc1 |
143,770,688 | CCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C=O)cc3n2C1 |
56,989,593 | O=C(O)C[C@@H](CC1CCCC1)C(=O)O |
88,446,108 | COc1ccc2c(c1)C(O)(/C=C1\CCN(Cc3ccccc3)C1)CCC2 |
100,379,898 | Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(Cl)ccc2C)cc1 |
68,086,306 | CCCc1cccc(Oc2ccc(F)c(F)n2)c1 |
92,339,960 | CCC/C=C\C(C(=O)OCC)(C(=O)OCC)C(C)C |
6,712,769 | COC(=O)C(CCSC)NC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 |
53,402,584 | CNc1ccc(C=Cc2ccc(O)cc2)cc1 |
5,635,475 | O=C(CCc1nc2ccccc2s1)OCc1cc(=O)oc2cc(O)ccc12 |
87,712,230 | O=C(O)C(=O)/C=C(\O)c1[nH]ncc1Cc1ccccc1 |
7,011,250 | Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCC3CCCCC3)CC2=O)cc1 |
159,704,032 | CN1CCN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)CC(C)(C)c5cccs5)cc43)cc2)CC1 |
58,175,783 | C=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)CC |
153,282,526 | Fc1c(CC/C=C/C2CCC2)ccc(OCC2CCCC2)c1F |
155,119,843 | c1ccc(N(c2ccc(-c3ccc(-c4cccc5ccccc45)cc3)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1 |
144,265,426 | [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CNCCCCC(=O)NO)cc2n1 |
154,650,078 | Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cl |
59,056,392 | CCCS(=O)(=O)N1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)CC1 |
140,441,692 | C[C@@H]1CN(/C(=C\C2CCCCN2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)C[C@@H](C)N1 |
17,314,143 | O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 |
124,414,666 | C[C@H](N)CCC(=O)OC(C)(C)C |
58,777,481 | O=C(CN1CCN(c2ccncc2)CC1)Nc1ccc2[nH]c(=O)c3cccc4c3c2c1C4 |
144,352,507 | CC(NP(Oc1ccccc1)OC(C)C1CC(C)C(n2cnc3c(N)ncnc32)O1)C(=O)OCC(C)(C)C |
124,551,950 | COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1F |
54,451,953 | FC(F)Cc1ccc2ccccc2c1 |
125,041,225 | CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C |
6,585,172 | COc1ccc(C(=O)[C@H]2[C@H](c3cccc(Cl)c3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N32)cc1 |
129,274,988 | CC(C)(C)CC(C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)N |
22,286,336 | CCC(O)CCONC(=O)c1cc(F)c(F)cc1Nc1ccc(I)cc1C |
71,168,040 | CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(CNC(=O)CC)cn3)c2)C(=O)O1 |
163,579,164 | CN(CCC[N+](C)(C)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F |
160,218,176 | CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@]43COC(=O)N3CCO)no2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@]43CC(=O)N(CCO)C3)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@]43CC(=O)N(CCO)C3)s2)cc1C#N.CC(C)Oc1ccc(-c2nsc(-c3cccc4c3CC[C@]43CC(=O)N(CCO)C3)n2)cc1C#N |
96,101,311 | CCn1ncc2c1CCC[C@@H]2N[C@@H](C)c1nc(C)no1 |
90,141,206 | O=C(O)c1cc2cc(-c3ccccn3)ccc2s1 |
166,493,832 | COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)[nH]c(=O)c6c5)nc4n3CC3CC3)n(C)c12 |
16,670,117 | CCc1nn(CC(=O)NCc2ccccn2)c(=O)c2cc3ccsc3n12 |
143,036,204 | CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)CI)c2c(OC(F)(F)F)cccc21 |
143,664,726 | Cc1cc(C(=O)N2CCCC2c2ccc(CN(C)C)cc2)c(O)cc1O |
15,870,685 | CCCN(CCC)[C@@H]1Cc2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)cc2C1 |
17,476,815 | COc1ccc(C)cc1CN(C)C(=O)Cc1n[nH]c(=O)c2ccccc12 |
123,576,704 | CCOC(=O)CSCCCCCCC(F)F |
57,934,540 | CCN(Cc1ccc(OCCN2CCN(CC(C)C)CC2)cc1)c1cc(O)ccc1C1CCc2cc(O)ccc2C1 |
49,757,466 | Nc1cc2c(cc1-n1cccc1)OCO2 |
67,068,991 | C=CCc1ccccc1CC=C.O=[P+](O)O |
132,233,174 | N#Cc1c(SC(C(N)=O)c2ccccc2)nc(N2CCNC(CO)C2)c(C#N)c1C1CC1 |
2,111,617 | Cc1cc(C)cc(NC(=O)C(c2ccccc2)c2ccccc2)c1 |
126,732,987 | Cc1noc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@](C)(O)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)n1 |
166,811,805 | O=C(NCCCO)c1cc(COCC2=CCCC=C2)on1 |
92,653,704 | Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)[C@@H](c3ccccc3)C3CCCC3)cc12 |
21,098,756 | CC(Oc1cccc2c1ccn2CCNCC(O)c1cccnc1)C(=O)N1CCOCC1 |
77,082,911 | Cc1cc(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)[nH]c3C2)c(C)n1C |
100,269,428 | CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1F |
68,975,156 | Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C(=O)O)CC4)ccc3o2)ccc2[nH]ccc12 |
57,926,551 | Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(=O)O)cc1 |
138,535,570 | COC(=O)c1ccn2c(NC(C)(C)C)c(-c3c[nH]c4ncccc34)nc2c1 |
165,177,199 | CCCCCCCCCCCCCCCc1ccc2nc(-c3ccccc3)oc2c1 |
92,459,893 | CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O |
146,685,612 | Fc1cc(Cc2ncc(C3CC3)cn2)ccc1[C@@H]1CNCCO1 |
59,512,246 | COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)OCCC(C)(C)OC)C2CC2)C(C)C)ccc1C |
169,902,895 | c1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2ccc3oc4ccc5c6ccc7ccccc7c6sc5c4c3c2)cc1 |
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