CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,649,470 | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4[C@@H](C)[C@H](O)[C@@]32C)/C1=C(\CCCC(C)C)C(=O)O |
124,888,807 | O=c1[nH]ncc(N[C@@H]2CCN(c3ncccc3Cl)C2)c1Cl |
68,036,337 | Cc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12 |
124,072,877 | CC(C)N1CCC2(CC1)CN(C(=O)c1cn(C)cn1)Cc1ccccc1O2 |
117,960,311 | Cc1ncc(C)c2c(=O)ncoc12 |
12,048,815 | CC(C)P(c1ccccc1N)C(C)C |
46,767,197 | CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccc(F)cc2)cc1 |
126,296,778 | O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)ccc1OCc1ccc(Br)cc1Br |
99,131,878 | C[C@H](C(=O)NCc1cccnc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O |
59,225,569 | COC(=O)c1cc(Cl)cc2cc(-c3ccc(Cl)cc3Cl)oc12 |
141,014,930 | CC(C)CSc1ccc2c(c1)C1CCCOC1=CC2 |
132,003,517 | Cc1cc(-c2cncc(Cl)c2)nc2c(C(=O)N[C@@H](C)C3CC3)cnn12 |
46,950,825 | CCOCCCNc1nc(-c2ccccn2)nc2c1CCN(Cc1ccc(OC)cc1)C2 |
67,195,122 | CCc1ccc(Cc2cn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3cccc(F)c23)cc1 |
117,834,901 | CC(C)(C)OC(=O)N1CCN(c2nc3ccc(N)cc3c3[nH]ccc23)CC1 |
129,093,206 | CCOC(O)N1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1 |
141,174,032 | CC=CON=C(Cn1ccnc1)c1ccc(Cl)cc1Cl |
44,822,932 | CCn1nc(C)c2c(C(=O)Nc3ccn(C(C)C)n3)cc(C)nc21 |
57,942,695 | CCOc1ccc(F)c([C@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@@H](C(=O)OC)[C@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1 |
93,867,969 | Cc1noc(CN(Cc2cccs2)C[C@@H]2CCCO2)n1 |
147,625,237 | C[n+]1[nH]nnc1-c1cc(N)cc(C(F)(F)F)c1 |
67,287,089 | CCC[C@@](CO)(CCc1ccc(Sc2cc(C3CC3)ccc2OCOC)cc1Cl)NC(=O)OC(C)(C)C |
141,399,448 | N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-c5nccc(C(N)=O)n5)cc4)CC3)c2c1 |
11,853,288 | COCc1nnc(N2CCC3(CCc4cc(Cl)ccc4O3)CC2)n1-c1ccc(OC)nc1 |
151,930,291 | CC(C)(C)OC(=O)NCC(=O)ON=C(N)c1csc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1 |
130,294,252 | CCN(Cc1cc([C@@H]2CCc3ccc(C(C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1ccnc(OC)c1)C(C)(C)C |
141,276,112 | C=CC(=O)OC1(C)CC1 |
163,420,529 | COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)C(=O)O)C(C)C)cc1)N=C[C@@H]1CC(C)=CN1C2=O.COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)... |
121,249,844 | COc1cccc(-c2nc3nccc(-c4cc(F)c(CNC(=O)OC(C)(C)C)cc4C)c3[nH]2)c1 |
978,156 | CCn1cc([C@@H](C)NC(=O)Nc2ccccc2C(=O)OC)c(C)n1 |
141,312,216 | CC(ONc1ccc(-c2cnn(C3CCNCC3)c2)cn1)c1c(Cl)ccc(F)c1Cl |
90,239,690 | CCOC(=O)c1ncc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cc1C |
167,536,178 | CCN(CC)CCCCC(=O)c1ccc2c(c1)nc1sc(-c3ccc(C(=O)NC)cc3F)cn12 |
11,368,738 | CC(=O)c1c(-c2ccccc2)nn2nc(C)ccc12 |
2,338,250 | CCOc1ccccc1NC(=O)COC(=O)[C@@H]1C[C@H]1C |
145,557,999 | CC.COc1cc(C)c(-c2cc(F)c(-c3c(C(N)=O)cnn3[C@H]3CCOC3)cc2F)c(C)n1 |
155,091,733 | C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4OC[C@@H]4CCCN54)nc3CO)CC2)CO1 |
163,234,629 | CSN1CCN(c2ccc3c(-c4cc(C)cc(C(F)(F)F)c4F)n[nH]c3c2)CC1 |
18,610,483 | CC(=O)N[C@H](C=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1 |
67,546 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I |
53,881,096 | C=CC(=O)C1=NC(CC)(Cc2ccccc2)C(=O)O1 |
161,034,374 | c1ccc2c(c1)c1c(-c3cccc4c3c3ccccc3n4-c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)n4)cc3)cccc1n2-c1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)n4)cc3)ccc1n2-c1ccc(-c2cc(-c3ccncc3)cc(-c3ccncc3)n2)cc1.c1ccc2c(c1)c1cccc(-c3cccc4c5ccccc5n(-c5ccc(-c6cc(-c7ccncc7)cc(... |
92,348,924 | CC[C@@H](C(=O)NCc1ccc(OC)cc1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C |
9,181,060 | Cc1ccc(NC(=O)C[C@H]2C=CCC2)cc1S(=O)(=O)Nc1ccccc1Cl |
145,866,255 | COc1ccc2c(c1)[C@]1(C[C@H]1C1CCC3C(C1)NNC3c1ccc(N3CCNCC3)cc1)C(=O)N2C |
162,712,913 | C[Si](C)(C)CCOCn1cc(-c2ccccc2)nc1C1COc2ccc(Oc3ccnc(N)c3)cc2C1 |
129,610,916 | COCC[C@@H]1CN(c2ncc(F)c(OC)n2)CCO1 |
140,876,625 | C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(NCC2CC2)n1 |
66,883,109 | Cc1cn(C)c(OC(=O)NCc2ccc(F)cc2C(F)(F)F)c1-c1ccccc1 |
130,473,951 | C/C=C(\C(=O)OC)C1CC2C3=Nc4cccc(OC)c4[C@@]3(OO)CCN2CC1CC |
162,187,217 | c1ccc(-c2cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4ccc([Si]5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)cc3)nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)nc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc... |
166,075,010 | Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)C5)c(F)c3)cn(C(C)C)c2=O)nc1 |
170,973,146 | CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c3cc(F)ccc3c3cnc(Cl)nc32)cc1 |
124,940,766 | CN(C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O |
68,722,260 | COC(OC)c1cn(C(=O)OCC(C)C)c(N)n1 |
153,810,815 | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(C(=O)C(=CS(C)(=O)=O)c3csc(N)n3)[C@H]2SC1N |
124,596,513 | Cc1ccc(C#N)c(NC[C@H]2CCC[C@H]2NS(C)(=O)=O)n1 |
155,590,371 | COc1c(C(=O)O)nc(N(C)Cc2ccc(-c3cnn(C)c3)cc2)n(C)c1=O |
153,402,052 | Cc1ccc(OCCCCOc2ccccc2C(=O)N2CCCC2C(=O)NCC(=O)NC(CC(C)C)C(=O)C2(C)CO2)cc1 |
92,901,802 | COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCC(C)CC2)CC1=O |
57,306,476 | COc1ccc(CCNC(=O)CC2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2C(=O)COc2ccccc2)cc1 |
124,709,454 | O=C(O)[C@@H]1CC[C@@H]2CCCN[C@@H]2[C@@H]1O |
145,156,972 | C=CC1CCCCC1.C=Cc1cc(-c2ccc(CN(C)c3cccc(/C=C/C(C)=O)c3)c(F)c2)ccc1C.CC |
160,088,946 | CC[N+](C)(C)CCNc1nn2ccccc2c1N.C[N+](C)(C)CCCCNc1nn2ccccc2c1N.C[N+](C)(C)CCNc1nn2ccccc2c1N.C[N+](C)(C)CCNc1nn2ccccc2c1N.C[N+](C)(CCO)CCNc1nn2ccccc2c1N.C[n+]1ccn(-c2nn3ccccc3c2N)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-] |
38,020,581 | COc1ccc(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1 |
71,393,715 | COc1ccc2c(c1)Nc1ccc(S(=O)(=O)c3ccccc3)cc1S2 |
2,321,487 | N#CC1=C(SCC(=O)NCc2ccc(Br)cc2)NC(=O)C[C@@H]1c1ccccc1Cl |
13,186,395 | NN(C(=S)Nc1ccccc1)c1nc2ccccc2s1 |
12,521,246 | CCCCCCCCSc1ccc(Br)cc1 |
90,008,662 | Cc1ccc(S(=O)(=O)n2c(-c3cnn(C4CCN(C)CC4)c3)cc3c(-c4cccc(N5CCOc6cc(C7CC7)ccc6C5=O)c4CO)ncnc32)cc1 |
17,508,064 | Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(N3CCCC3=O)c2)c(C)c1 |
68,163,758 | O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ncccc3Br)cc1)CC2 |
50,791,081 | COc1cccc(CN2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCCCOC(C)C)c1 |
2,161,196 | Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-] |
140,562,357 | C1CCC(C2CCC(C3C4CCCCC4C(C4C5CCCCC5C(C5CCCC(N(C6CCCCC6)C6CCCCC6)C5)C5CCCCC54)C4CCCCC43)C3CCCCC23)CC1 |
167,361,350 | C=Nc1c(NC)cc(F)c(C(C)C)c1F |
125,115,760 | CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@@H]4C(=O)C=C[C@]5(C)[C@H]3CC[C@@]21C |
144,096,175 | O=C1NC(=O)C(Cc2ccc(S(=O)O)o2)C(=O)N1 |
163,744,815 | CC1=NN2C=C[IH]I=C2C(=O)N1 |
161,299,770 | CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(C)cc1.CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(CC(C)=O)cc1.CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(CCc2ccccc2)cc1.CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(CCc2ccccc2)cc1.CCOC(=O)[C@]1(c2... |
66,834,861 | CN(C)CCOc1cccc2c1C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O |
1,173,232 | CC[C@H]1CCCCN1C(=O)CSc1nnc2c(C)cc3cc(C)cc(C)c3n12 |
28,387,467 | CCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 |
148,747,470 | Cc1ncc(CN(C(=O)C[C@H](C)c2ccccc2)c2ccc3c(c2)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)CCC3)cn1 |
153,464,409 | Cc1ccccc1-c1c(C)cc(F)c[n+]1C |
153,588,088 | C[N+](C(=O)Nc1c2c(nc3c1CCC3(C)C)CCC2)=S(N)(=O)c1cc(C#N)cc(C(C)(C)O)c1 |
90,285,869 | COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(F)c(F)c2)cc1OC |
140,150,491 | CN(C)c1ccc([PH+](c2ccc(N(C)C)cc2)C(C)(C)C)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
8,985,867 | C[C@H](Sc1nc(N)nc(N)n1)C(=O)Nc1cc(F)ccc1F |
69,808,190 | CC(C)(C)N1Cc2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn2C1=O |
22,772,690 | CC(C)N1CCC(NS(=O)(=O)c2cccc3nsnc23)CC1 |
169,314,244 | C[Si](C)(C)CCCCCc1c2cc3ncsc3cc2c(CCCCC[Si](C)(C)C)c2cc3ncsc3cc12 |
160,045,229 | CCOC(=O)Cn1cnc2c(Oc3ccc(F)cc3F)c(-c3cn(C)c(=O)c4c3ccn4COCC[Si](C)(C)C)ccc21.CCOC(=O)Cn1cnc2ccc(-c3cn(C)c(=O)c4c3ccn4COCC[Si](C)(C)C)c(Oc3ccc(F)cc3F)c21 |
166,558,658 | O=C(c1cnc2ccccc2n1)N(Cc1ccc(-c2ccc(Cl)cc2)s1)c1cccc(F)c1 |
164,003,786 | CCOc1cc(/N=N/c2ccc(N)cc2)ccc1O |
89,494,731 | CCN(C)[C@@H]1Cc2ccc(OC)c3c2[C@]2(C)C1=CC=C(OC)[C@@H]2O3 |
167,693,508 | COc1cc(N2CCC(NCCCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1 |
136,354,164 | CC(C)(C)OC(=O)N1CC[C@H]1c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1 |
151,305,773 | CC(C)(C)ON1CCC(Nc2cccc3c2CN(C(=O)OCc2ccccc2)C3)CC1 |
22,724,523 | CCCc1ccc(C(=O)Nc2cccc(-n3c(=O)c(Cc4ccccc4)nc4cccnc43)c2)cc1 |
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