CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
20,394,548 | CC1CCNc2ccc3c(c21)C=CCC3 |
57,608,966 | C1CCOC1.C1CCOC1.C[Al]C |
122,598,096 | COc1cccc(-c2nn3c(c2-c2ccc4ncsc4c2)OCC3)c1 |
99,938,611 | COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3c2)cc1C |
125,428,786 | COC(=O)C[C@@H](c1cccc(OCc2ccccc2)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O |
88,446,768 | CCN1CCN(C(=O)NC(=O)Cc2ccc(S(=O)(=O)O)cc2)C(=O)C1=O |
143,973,223 | CCC(O)COCC(/C(N)=N/O/C(=C/C(=O)OC)C(=O)OC)N(C)C(=O)COC(C)(C)C |
89,117,706 | CCCc1ccc(F)cc1O |
125,698,076 | O=C(COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1)Nc1ccccc1Cl |
71,383,689 | O=P(OC1=CCCCC12CCCC2)(Oc1ccccc1)Oc1ccccc1 |
166,463,398 | CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cccnc3)c2)c1)C(=O)OC(C)(C)C |
99,823,193 | CN(CC(=O)O)C1CCN(Cc2ccc(Br)s2)CC1 |
141,152,438 | Nc1nc(Nc2ccccc2)cc(-c2ccoc2)n1 |
20,954,875 | O=C(Nc1ccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1)C1=CSCCO1 |
92,678,866 | C[C@@H](NC(=O)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1)C12CC3CC(CC(C3)C1)C2 |
41,083,535 | C[C@@H](c1nnc(SCC(=O)NC[C@H]2CCCO2)n1-c1ccc(F)cc1)N1CCCCC1 |
95,109,235 | CCN(CC)C(=O)c1cc2c(s1)CC[C@H](C(=O)NC(C)C)C2 |
18,714,040 | C=C(C)C(=O)OCCCC1(C)CO1 |
141,221,823 | CCCCC(CCCC)(CCCC)[Sn]c1cc(C(F)(F)F)nn1C |
129,560,755 | CCCC1CCC(C2(C#N)CCC(C(=O)Oc3ccc(-c4ccccc4)cc3)CC2)CC1 |
2,412,877 | O=C1c2ccccc2-c2nn(CC(=O)N3CCCC3)c3cccc1c23 |
100,573,935 | COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1 |
73,432,316 | O=C(O)CCC(=NO)c1ccc(-c2ccc(F)cc2F)cc1 |
41,194,305 | Nc1nc(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2sccc12 |
59,612,949 | COCCOc1cc(-c2ccc3ncc4c(c3c2)n(-c2ccc(OC)nc2OC)c(=O)n4C)cnc1C |
91,229,087 | CC.CC.CS(=O)(=O)c1ccc(Oc2ccccc2)cc1 |
169,605,786 | COC(=O)[C@H](C)NP(=O)(OCC1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O)Oc1ccccc1 |
90,936,609 | Cc1cc(-n2ccc(C(F)(F)C(F)(F)F)n2)ccc1-n1cc2cccc(Br)c2c1 |
93,117,438 | O=C(N[C@@H](Cc1ccccc1)c1nc(-c2cccc(Cl)c2)no1)c1cccc([N+](=O)[O-])c1 |
142,603,974 | CC.COCCCN(CCNC=O)c1nc(Sc2ccc(C)cc2)nc(Nc2cc(C)[nH]n2)c1C |
50,914,114 | CC(C)(C)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1 |
2,468,437 | CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccc1 |
88,840,757 | N#CCC(=O)ON1CC1 |
11,635,035 | O=C(Cc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1)NCCO |
1,006,493 | Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C4CCCCC4)C3=O)c2C)cc1 |
163,979,598 | C[N+](C)(C)OCC(=O)O[N+](C)(C)C |
97,200,376 | CCN1C[C@@H](NS(=O)(=O)c2cccc(C(=O)N(C)CCOC)c2)CC1=O |
117,739,427 | C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(Cl)c1 |
132,227,081 | CNC1CCNC(Nc2ccc(OC)c(OC[C@@H]3CN(C)CCO3)c2)N1 |
53,951,977 | CNC(=O)C(=NOC)c1ccccc1COc1cc(Cl)c(Cl)cc1Cl |
138,577,003 | O=C(NC1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1 |
110,125,826 | O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)C1CCNCC1 |
87,664,107 | O=C(CCCCNc1ccccn1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1 |
136,029,682 | CN(C)CC1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)CC1 |
121,347,900 | CN1CCN(Cc2cc(COc3ccn(-c4ccc(Cl)cc4)n3)ccc2Cl)C1=O |
58,845,219 | CN(CCCCCl)c1ccc2cc3ccc(N(C)CCCCCl)cc3nc2c1 |
25,987,246 | O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 |
57,719,160 | COc1ccc(CCCC2(C)NC(=O)N(C)C2=O)cc1 |
69,211,941 | COc1c(Cl)cnc2nc(-c3ccc(N)cc3)[nH]c12 |
90,124,741 | CC1(C#Cc2cccnc2[C@@H](N)c2ccc(CF)cc2)COC1 |
5,412,266 | CCc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2O)s1 |
129,223,349 | C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cc(-c3ccccc3)cnn2)C1 |
153,586,122 | C1=CC2(c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)ccc54)cc3)C=CC3C4C1C34C=C2 |
70,992,877 | CC(NC(=O)c1cnn(CCN(C2CCNCC2)S(C)(=O)=O)c1OCC1CCCCC1)C1CC2CCCC(C2)C1 |
129,356,085 | CC(C)(C)SC[C@@H]1CCCCN1C(=O)CCc1ccccc1F |
161,898,916 | S.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)N2c4cc(P(=S)(c5ccccc5)c5ccccc5)ccc4NC2c2ccccc2-3)nc1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=S)(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1.[Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=[Se])(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1.c1ccc(-c2nc3ccc(P(c4ccccc4)c4ccccc4)... |
137,635,650 | NS(=O)(=O)Oc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1 |
25,236,427 | Cc1scc(C(=O)N2CCCC2)c1-c1ccccc1 |
153,705,535 | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](NC(=O)N3CCN(C(=O)C(F)(F)C(F)(F)F)C3=O)c3ccccc3)[C@H]2SC1 |
140,086,516 | COC(=O)C(O)C(NC(=O)OCc1ccccc1)c1ccc(OC)c(OC)c1 |
70,324,002 | COC1=C(Cl)C=C2CN(C(=O)c3cc(S(C)(=O)=O)ccc3O)CC2C1 |
69,922,250 | Cc1c(OC(=O)NNc2cccc([N+](=O)[O-])c2)oc2cccc(OCCCNCc3cccnc3)c12 |
146,285,420 | O=C(O)c1cnn(-c2ccc(F)nc2)c1C(F)(F)F |
57,892,666 | CCC1CC2CC1C(CC)C2CC |
70,986,718 | CCCc1ccc(O)c(CNc2ccccc2)c1CCC |
157,785,239 | COC(=O)CC(N)C(=O)NC(C(=O)NCC(C)=O)C(C)O.COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)NCC(C)=O)C(C)O |
140,854,955 | CC(=O)c1ccc(N(c2ccccc2)c2ccc([S+]3CCCC3)cc2)cc1 |
2,945,488 | CC(C)(O)C#CC1(O)CCCCCCCCCCC1 |
130,310,136 | CC(C)C1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCCN2S(=O)(=O)c2cnn(C)c2)CC1 |
162,265,560 | CC(C)N.CCNCc1ccccc1 |
59,726,205 | CCc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1 |
165,339,285 | C=CCCCCCCCCCSC(=N)N |
142,313,572 | [H]/N=C/C=C(\N)Oc1ccccc1 |
158,816,742 | CC(C)(C)OC(=O)N1CCC(Nc2ncc(-c3ccc4ccccc4c3)cc2N)CC1.O=Cc1ccc(O)cc1.Oc1ccc(-c2nc3cc(-c4ccc5ccccc5c4)cnc3n2C2CCNCC2)cc1 |
96,564,134 | Cc1nc2ccc(C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)cc2s1 |
21,252,659 | OC1CCC(C(O)C(F)(F)F)CC1 |
67,898,427 | C=CC(=O)OCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(CCC)CCCC)cc3)cc2)C1 |
161,381,999 | CC(C)[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O |
118,766,842 | COC[C@@H]1CCCN1C(=O)c1cccc(-c2c(C)n[nH]c2C)c1 |
69,941,653 | COc1cccc(C2(O)Cc3cc4ccccc4nc3CC2CN(C)C)c1 |
145,688,112 | COc1ccc(F)cc1CN1CCn2nc(COc3ccccc3)cc2C1=O.Cc1ccccc1CN1CCn2nc(COc3ccccc3)cc2C1=O |
1,569,032 | CCCOc1ccc(/C=C/C(=O)NC2CCCCCC2)cc1 |
142,941,468 | CCC.CCCC(=O)CCN1CCc2nc(N=C(N)N)sc2C1.CCCc1[nH]c(N=C(N)N)nc1CC |
20,519,763 | COc1ccc(CN2CC([N+](=O)[O-])CN2Cc2ccc(OC)cc2OC)c(OC)c1 |
46,270,667 | CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cc2cc(C)n[nH]c2=O)cc1 |
95,619,437 | NC(=O)[C@H](c1ccccc1)N1CCN(Cc2ccccn2)CC1 |
5,435,160 | O=C(N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccc(F)c1 |
69,734,159 | Cc1nc2c(c(Oc3ccccc3)n1)CCN(c1ccnc([C@@H](C)O)n1)C2 |
21,482,887 | CCN1CCCC(Nc2cc(OC)cc3c2Cc2ccc(C)cc2O3)C1 |
158,112,005 | CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO.CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.CC(C)=CCC/C(C)=C/CBr.CC(C)=CCC/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C... |
58,918,880 | CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](N)C(=O)NC)cc1C |
7,455,900 | COc1ccc(/C=N/NC(=O)[C@@H]2[C@@H]3CCCC[C@@]23C)c(OC)c1 |
169,936,712 | Cc1cc(=O)n(C)c(C(C)CCc2ccc(=O)n(C(C)C)c2C(C)(C)C)c1C(C)(C)C |
157,843,419 | CNC(=O)CCCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C |
146,535,946 | CC(C)(C)[S@@+]([O-])N[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccnc4ccsc34)c3nccn13)CC2 |
169,939,806 | C/N=C(/C1=C(N)[C@H](C)N(C(=O)c2cc(F)cc(-c3cn[nH]c3)c2F)CC1)c1cc(Cl)cc(C2(NS(C)(=O)=O)CC2)c1 |
157,203,374 | CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(C)CCCCCC(=O)OC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCC(C)CCCCCCC.CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC1CCC(CCCC)CC1.CCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC |
66,591,903 | CCN(C)C(=O)CN(CCc1ccc(OCc2cccc(F)c2)c(OC)c1)Cc1ccccc1 |
145,277,291 | CCCCCC(C)CNC(C)=O.Nc1nc(N)c2ncc(Cl)cc2n1 |
71,069,470 | O=C(NCCCN(CCc1ccc(O)cc1)C1CC1)Nc1ccccc1 |
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