CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
129,519,832 | CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(C(=O)O)ccc1C |
7,589,577 | CCOC(=O)CCNC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1 |
135,738,812 | C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)/N=N/c4c(O)n(C)c5ccccc45)c(=O)c23)C1 |
89,562,001 | COc1cc2c(cc1OCC(F)(F)F)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2 |
167,709,007 | CCCCCCOC(=O)CC(CC)C(=O)C(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCNCCN)C(=O)NCCCC)C(=O)NCCNCCN.CCCCNC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CC(=O)CCCC)C(=O)NCCNCCN.CCCCNC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CCCC)C(=O)NCCNCCN |
157,594,838 | c1ccc(N(c2cccc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3-c3ccc4c(c3)oc3ccccc34)c2)c2ccc3ccccc3c2)cc1.c1ccc(N(c2cccc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3-c3ccc4c(c3)oc3ccccc34)c2)c2ccc3ccccc3c2)cc1.c1ccc(N(c2ccccc2)c2cccc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3-c3ccc4c(c3)oc3ccccc34)c2)cc1 |
122,515,674 | COc1cccc(N[C@@H]2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)C[C@H]2CO)c1 |
68,423,978 | C=CCN1CC(=O)C2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccnc3N3CCC(N4CCCC4)CC3)CC2N1C(=O)NCc1ccccc1 |
139,452,289 | CN=S(=O)(Cc1ccccc1F)C(C)(C)/C(N)=N\CF |
86,792,732 | CN(C(=O)c1ccn(C)c(=O)c1)c1nc2ccccc2n1C |
97,483,509 | c1ccc(C[C@H]2CNCC[C@@H]2OCc2cccnc2)cc1 |
137,491,459 | O=C(COc1ccc(Cl)c(F)c1)NC12CC([C@@H]3CN(CC4CCC4)C(=O)O3)(C1)C2 |
142,152,446 | Oc1ccccc1.POc1ccccc1 |
164,952,225 | CC(=O)C[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc3c(c2)Oc2cc(NCC(F)(F)F)ccc2C32OCc3ccccc32)(C(=O)O)C[C@@H]1O |
13,251,615 | O=C(NC(=O)c1cc(F)ccc1Cl)Nc1ccc(Cl)c(Cl)c1 |
92,236,788 | CC(=O)Oc1cccc2c1CC[C@H]1C[C@@H](OC(C)=O)CC[C@@H]21 |
72,115,974 | Cc1ccc(N2CCOC2=O)cc1NC(=O)c1ccc(Cl)s1 |
1,798,071 | CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3n2)cc1 |
68,627,024 | C=CCn1cc2ncnc(CCCCC)c2n1 |
88,247,185 | CCCC1OC2=C(O1)[C@@]1(C)C(=CC2=O)[C@@H](F)C[C@H]2[C@@H]3CC[C@@H](C(=O)SC)[C@@]3(C)C[C@H](O)[C@@]21F |
69,949,318 | Cc1cc(C2CCN(S(=O)(=O)C3(C(=O)O)CCN(Cc4ccccc4)C(C)C3)CC2)ccc1Br |
100,505,993 | Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C(C)C)c2C)ccc1Br |
25,077,438 | NC(N)=NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O |
58,697,708 | COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)CS |
91,091,176 | Cc1ccc(N(C(=O)c2ccc(F)cc2)C2CCN(C3CCCCC3=O)CC2)cc1 |
7,962,593 | COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)cc1Cl |
124,586,927 | O=[N+]([O-])c1ccc(COc2c(I)cc(/C=N\Nc3nc4ccccc4s3)cc2I)cc1 |
57,000,943 | CC(O)C(=O)c1cccc(C#N)c1 |
49,769,739 | O=c1cc(-c2cccc(-c3cccc(CNCc4ccccc4)c3)c2)c2cccnc2n1O |
20,037,682 | CC(=O)SCC(C)C(=O)NN1CCN(C(C)=O)CC1.c1ccccc1 |
140,637,178 | CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@H](c2ccccc2)CNC1=O |
124,292,018 | CC(C)(C(=O)N1CCCCO1)C(F)F |
89,198,604 | CCC(C)(COC(C)COCC1CO1)N1C(=O)c2ccccc2C1=O |
168,726,537 | COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(C#Cc2ccc(C)cc2)n1 |
143,570,027 | CC.CC(C)n1c(/C=C/C2CC(CC(=O)OC(C)(C)C)OC(C)(C)O2)c(-c2ccc(P)cc2)c2ccccc21 |
91,793,871 | Cc1nc2ccccn2c1CC(=O)N[C@@H]1COCC[C@@H]1OCC(=O)O |
89,578,750 | Cc1cc2c(-c3ccc(-c4ccccc4)c4ccccc34)c3sc(C)cc3c(-c3ccc4ccccc4c3)c2s1 |
59,145,603 | CC(C)COC(C)ONC(=O)/C=C/c1ccc(O)cc1 |
14,324,636 | CCC(Cl)CC(C)CCCO |
158,532,168 | Cc1ccc(S(=O)(=O)Cc2ccc(CC(C)C)cc2)cc1 |
87,211,476 | Cc1ccc(-c2ccc(/C=N/N(c3ccccc3)c3ccccc3)c(Nc3ccccc3)c2)cc1 |
169,127,898 | CC#N.COc1nc(N2CCN(C(=O)/C=C/CN3CCOCC3)CC2)c2cnc(-c3nc(N)cc4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1 |
51,729,165 | C[C@@H](NC(=O)N(C)Cc1ccccc1Cl)c1ccc(-n2ccnc2)cc1 |
67,477,817 | COc1ccc(CCN2C(=O)/C(=C\c3ccc4c(c3)c3ccccc3n4-c3ccccc3)O/C2=N\c2ccccc2C)cc1 |
166,468,472 | C[C@H](Cc1ccc2c(c1)OCO2)N(C)C(=O)OCCN1CCCCC12COC2 |
142,270,766 | C.CC.COc1cccc(C(CCN)C(=O)Nc2ccc3c(c2)C(C)NC3)c1.Cc1cccc(Cl)c1 |
167,142,232 | CCC1C(N)C2CC(CC(C)C3C4CCC(C4)C3N)C1C2 |
126,135,309 | Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ncccc3C)n2C)c1 |
69,577,818 | CCc1cccc(C(CCc2cccs2)C(=O)NN)c1CC |
100,453,844 | CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O |
24,232,778 | CCn1c(=O)c(C(=O)COc2ccc(F)cc2Br)c(N)n(Cc2ccccc2)c1=O |
139,989,333 | CC(C)OC(=O)CC(Oc1ccccc1)C(=O)OC(C)C |
88,055,486 | COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2NC(=O)C(C)(C)OC(=O)N[C@@H](Cc2ccccc2)C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1 |
71,406,860 | CCC(=O)Nc1cccc(-c2cc(-c3cccc(NC(=O)CC)n3)nc(N)n2)n1 |
158,695,925 | c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccccc4)cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccccc4)c3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cc(-c5ccc6c(c5)c5cc7ccccc7cc5n6-c5ccccc5)cc(-c5ccc6c(c5)c5cc7ccccc7cc5n6-c5ccccc5)c4)cc3)cc2)cc1 |
156,405,466 | CC(C)CS(=O)(=O)c1ccccc1Oc1ccc(-c2noc(CN3C(=O)N(CCN4CCOCC4)C4(CCN(C(=O)CCC(=O)O)CC4)C3=O)n2)cc1C(F)(F)F |
69,877,266 | COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)c(F)c3)coc2=O)cc1Cl |
130,405,868 | O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(Cl)c(C(F)(F)F)c2)N1O |
139,825,816 | CCOC(=O)C(C)CN(C)C(=O)CCC(=O)O |
162,177,230 | CC1(C)c2ccccc2-c2c1cc1c3cccc4c3c3c(cccc3n3c5ccccc5c2c13)n4-c1nc2ccc3ccccc3c2nc1-c1ccccc1.CC1(C)c2ccccc2-c2c1cc1c3ccccc3n3c4cccc5c4c4c(cccc4n5-c4nc5ccc6ccccc6c5nc4-c4ccccc4)c2c13.CC1(C)c2ccccc2-c2cc3c4ccccc4n4c5cccc6c5c5c(cccc5n6-c5nc6ccc7ccccc7c6nc5-c5ccccc5)c(c21)c34 |
139,618,789 | COC(c1ccccc1)N1CCC(CCC(CN(C)C(=O)Cc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)CC1 |
142,034,406 | CC.CCC(=O)C1=C(OC)CC(C(=O)O)CC1=O |
171,097,968 | C/N=C(C#N)/C(=C\N)c1cc2c(cc1-c1ccc(F)cc1F)C(=O)NC2 |
7,312,690 | CC1=C(/C=C/[C@@H](C)O)C(C)(C)CCC1 |
141,043,723 | COc1ccc2[nH]c(-c3cc(Br)ccc3CC=O)cc2c1 |
67,575,400 | CC(=O)N1Cc2cccc(F)c2C1 |
53,870,030 | CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](N(C)C)[C@@H]1OC(C)=O |
67,404,207 | CC1(C)CC1(C)C.Cc1cc([N+]2(N3CCC[C@@H]3C)CCCC2)ccc1NC(=O)O |
158,820,787 | C.CCCC(NC(=O)C(C)Cc1c[nH]c2ccccc12)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl.CCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl.[H][H] |
96,408,133 | c1cnc(OC2CCN([C@@H]3CCOC4(CCOCC4)C3)CC2)nc1 |
22,611,895 | O=C(O)CCNC(=O)CC1CCCN(C(=O)CC2CCNCC2)C1 |
89,578,831 | N#CCc1c[nH]c2ccc(CO)cc12 |
132,242,990 | CN(CCO)C1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc(C4CC4)on2)C3)CC1 |
91,603,183 | Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1 |
54,425,656 | CCCCCCC(C(=O)OC)c1ccc(Cc2ccccc2C(=O)OCC)cc1 |
140,144,127 | CC(C)c1ccc2c(c1Cl)C(=O)N(C)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C |
145,608,290 | CN1CCC(c2c(O)cc(O)c3c(=O)cc([Al])oc23)[C@@H]1CO |
166,920,970 | CCCC(C=O)N1Cc2c(SCCCCCCCNC(CN)C3CCCC3)cccc2C1=O |
135,228,385 | CNC1CSCc2cc3cc(c2)CSCC(NC(=O)C(C)NC(=O)C(Cc2cccc4ccccc24)NC(=O)C(CCC(=O)O)NC(=O)NC(=O)C(C)N1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(C(C)(C)C)C(=O)NC(C(N)=O)CSC3 |
87,929,805 | Nc1cc(-c2ccncc2)nn1CC=O |
145,555,684 | CCCO.CC[C@@H](C[S+]([O-])C(C)(C)C)N1C(=O)COCC1c1ccc(Cl)cc1.Clc1ccccc1 |
140,879,179 | CCC1CCC(CN2C(=O)CC3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C32)CC1 |
167,093,912 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCN(C)C(=O)CCCc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C(C)(C)C)cc1 |
153,730,691 | COc1ccccc1C/N=C(\N)N=C1NC(=C2CCCCN2)CS1 |
53,505,956 | NS(=O)(=O)NCCc1ccc2c(c1)OCO2 |
54,282,052 | CCCc1c(OCCCCCOc2cccc(OCCCCC(=O)OCC)c2CCC(=O)OC)ccc2c1OCCC2=O |
117,745,545 | C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CC(C)(C)C(C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1 |
154,131,068 | CCOC(=O)C=C(C)SCC(C)CCCC(C)C |
139,557,985 | COc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1 |
70,103,036 | Nc1nccn1-c1ccc(Cl)cc1C(=O)c1ccccc1 |
16,132,180 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)O |
140,046,988 | Cc1ccccc1CN[C@@H](c1ccccc1)[C@@H](NCc1ccccc1C)c1ccccc1 |
16,061,960 | COc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1 |
158,082,695 | CN.CNCC(O)CNC.OC(CCl)CCl |
19,426,961 | COC(=O)c1cccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1 |
1,758,125 | Cc1oc2cc3oc(=O)c(CC(=O)NCCCC(=O)O)c(C)c3cc2c1C |
118,021,287 | O=C(O)N1CCc2cnc(NC3CCC(O)CC3)nc2C1 |
166,131,136 | COC(=O)c1cc(-c2ccc(C(=O)N3Cc4ccc(C#N)cc4C3)cn2)ccc1N(CC1CC1)C(C)=O |
11,713,102 | CC(C)(C)CN(CC(=O)Nc1ccc(-n2ccnc2)cc1)c1ccnc(C#N)n1 |
68,192,380 | CCNc1ncc(-c2ccc(CC(C)NC(=O)C3CC3)cc2)cn1 |
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