CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
16,031,416 | Cc1ccc(CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2Cc2ccccc2)cc1 |
163,216,322 | CN(C(=O)OC(C)(C)C)c1nnc(Br)s1 |
25,118,448 | CN1CCN(c2cc(F)c3ccccc3c2)c2ccc(C#N)cc2C1 |
159,812,342 | [H]/N=C(C(/N)=C(\NCC(N)=O)C(=O)N(N)C1OC(CO)C(O)C1O)\N(C)C(C(=O)O)P(=O)(OCC)OCC |
70,881,012 | O=S(=O)(CC(F)(F)F)Nc1ccc2c(c1)ncn2-c1ccccc1 |
71,186,140 | CCOc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1 |
118,980,852 | CCNC(=O)c1cccc(-c2cnc(N(C#N)C(=O)C3CCNC3)s2)n1 |
135,953,321 | Fc1ccc(C2N=C(Cl)c3sc(=S)n(-c4ccccc4)c3N2)cc1 |
46,069,852 | COCC(=O)Nc1ccccc1N1CCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O |
134,279,326 | Cc1cc(C)nc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CCO2)n1 |
67,534,034 | [H]/N=C(\N)c1cn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)c2ncnc(N)c12 |
142,162,861 | [H]/N=C(/c1cc(Cl)c(OC(C(=O)O[C@H](C)C(=O)N2CCCC2)c2ccc(Cl)cc2)c(CCC)c1O)C(F)(F)F |
165,121,600 | CC(C)c1cccc(N2CCOCC2(C)C)c1 |
166,525,292 | C#CC(C)(C)N1CCN(C)C1=O |
16,610,556 | CCCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1 |
125,960,080 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1cc(Br)c(OCC)c(Br)c1 |
100,588,466 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 |
156,955,514 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
142,668,195 | CC(N)c1cn(S(=O)(=O)c2ccccc2F)c2cccnc12 |
139,747,997 | CCCCC1=C(CCCC)C(=O)N(C(N)=O)C1=O |
140,466,546 | COc1ccc(SCC(CCCN2CC(C)([O-])[N+](C)(C)C2=O)C(=O)O)cc1 |
90,460,944 | Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOCC2)c(OCCO)nn1 |
25,164,316 | O=C(NCCn1ccnc1)c1cc(-c2ccsc2)on1 |
54,313,075 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)[C@H](O)c1c(-c2ccccc2)c1=O |
134,324,094 | COc1ccc2c(c1)c(=O)n(CCO)c1c(C)nccc21 |
77,089,566 | O=C1NC(=O)[C@H](CCC(=O)N2CCCN(c3ccccc3)CC2)N1 |
162,366,282 | Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCCOCCCCCC(=O)N(C)CCCn2c(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)nnc2-c2ccncn2)C(C)(C)C)cc1 |
141,103,067 | CN(C)C1CCC(N2C=NCCC2)CC1 |
155,211,569 | CC(C)(C)OC(=O)N[C@H]1CO[C@H](C(=O)NNC(=O)C2CC(OC(F)(F)F)C2)CC1(F)F |
146,461,962 | CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(N3CC(Cl)CCC3C(F)(F)F)CC2)cc1F |
90,283,496 | CC(C)N1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]2C1 |
130,398,078 | c1ccc(-n2c3cc4sc5c(c4cc3c3c4ccccc4c4ccccc4c32)c2ccccc2c2c3ccccc3n(-c3cnc4cccnc4c3)c52)cc1 |
126,269,091 | COC(=O)c1cc(NC(=O)CSCc2c(Cl)cccc2Cl)ccc1Cl |
87,463,374 | O=C(CCN1CCC[C@@H]1CN1C=C(Cc2ccc(Cl)cc2)c2ccncc2[NH+]1[O-])NCC(F)(F)F |
102,120,407 | Nc1ncc(OCC(F)(F)F)cn1 |
44,310,015 | CC(C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccn1 |
153,521,777 | NC(=O)c1cn(Cc2ccc(OC3(C(=O)N(O)c4ccc5c(c4)OCO5)CC3)cc2)c2ccccc12 |
118,441,636 | CC(=O)NCC(SC(=O)CCC(=O)O)N(C)C |
144,855,817 | c1ccc(-n2c3ccccc3c3cc(-c4cn5c(n4)-c4oc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc4CC5)ccc32)cc1 |
49,927,891 | COc1cc(CNCCCCO)ccc1OCC(N)=O |
5,896,904 | CCOC(=O)C1=c2s/c(=C\c3ccccc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccccc1 |
132,080,369 | CC(C)CCCN(CCCC(C)C)C(C)C |
158,255,524 | O=C(OCC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)c1cccc(OCC2CCC2)c1.S |
71,789,552 | CC(=O)N1CCC(C(=O)N2CC3(COC(C)(C)OC3)C2)CC1 |
20,949,009 | CCOc1ccc(CCNC(=O)c2noc(C)c2Cn2nc(C)cc2C)cc1OCC |
129,013,362 | C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])s2)C(O)[C@H]1O |
52,843,267 | COCC[C@H](C)NC(=O)C1=NN(C)C(=O)CC1 |
56,604,540 | O=C(O)c1ccc2c(ccn2-c2cccc(CO)c2)c1 |
157,504,340 | CC(O)C(=O)[P+](C(=O)C(C)O)(C(=O)C(C)O)C(=O)C(C)O |
155,569,250 | [H]/N=C(\N)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC... |
83,288,099 | CCn1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21 |
70,881,735 | CCOC(=O)C1COCCCCCCCCCCCCCCO1 |
143,019,536 | C/C=C/c1ccc2nc(CCC(CC)CCCCC)[nH]c2c1.C=C.CCCCN(C)C.CN(C)O |
163,623,755 | C=C1CC12CN(C1OC13CCCN3)C([IH]OS(C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C |
13,411,775 | CC1=CCCC(O)CC1 |
149,350,406 | c1cc(B2c3ccccc3-n3c4ccccc4c4cccc2c43)cc(B2c3ccccc3-n3c4ccccc4c4cccc2c43)c1 |
89,844,228 | O=C(Cc1ccc2ncccc2c1)[N+](F)(F)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nn1 |
71,457,909 | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1 |
156,172,805 | CCCCC(CCCC)CCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCC(CCCC)CCCC |
59,325,493 | c1cncc(-c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)c1 |
19,656,147 | CCCOc1c(Cl)cc(/C=C2\CCC/C(=C\c3cc(Cl)c(OCCC)c(OCC)c3)C2=O)cc1OCC |
68,268,650 | C=C(C)C(=O)OCc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1 |
122,644,001 | COc1cccc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 |
165,046,371 | CC(C)CN1CCC1C(=O)NCCN(C)CCNC(=O)CNC(C)C.CC(C)CN1CCC1C(=O)NCCN(C)CCNC(=O)COC(C)C.CC(C)CN1CCC1C(=O)NCCN(C)CCNC(C)C.CC(C)CN1CCC1C(=O)NCCN(C)CCNC(C)C.CC(C)CN1CCC1C(=O)NCCN(C)CCOC(C)C.CC(C)CN1CCC1C(=O)NCCN(C)CCOC(C)C |
86,692,876 | CCC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)nc1 |
144,392,474 | COc1cnc(N(N)/C=C\N)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)C4CCCCC4)CC3)c12 |
67,376,025 | CCCc1nc2ccccn2c1C1=CSCN1c1ccc(OC)c(F)c1 |
158,963,076 | Cc1cc2c(c(C(=O)CC(C)C)c1)CC(c1c(F)c(F)c(-c3ccccc3)c(F)c1F)=N2.Cc1cc2c(c(C(=O)CC3CC3)c1)CC(c1c(F)c(F)c(-c3ccccc3)c(F)c1F)=N2.Cc1cc2c(c(C(=O)NC3CCCC3)c1)CC(c1c(F)c(F)c(-c3ccccc3)c(F)c1F)=N2 |
98,086,527 | CC1=NC(=O)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]1C(=O)O |
88,916,848 | Cc1nc(NCC2(O)CCOC2)nc(N[C@@H]2C[C@H](C(C)(C)O)C(=O)[C@H]2Oc2nccc3sc(-c4c(C)nc(NCc5c(F)cccc5F)nc4N[C@@H]4C[C@H](CN5CCOCC5=O)[C@@H](O)[C@H]4O)nc23)c1-c1nc2c(C)nccc2s1 |
69,452,596 | Nc1cc(C#CC(O)(c2ccccc2)C(F)(F)F)cn2nc(-c3ccco3)nc12 |
68,343,654 | Cc1ccc2oc3c(c2c1)NC(CN1CCC(F)(F)CC1)=NC3=C1CC1 |
146,334,808 | CC(C)CCNC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 |
161,326,447 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ncccc5n6-c5ccccc5)cccc43)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ncccc5n6-c5ccccc5)cccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ncc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ncccc5n6-c5ccccc5)cccc43)c(-c3ccccc3)n2)cc1 |
124,268,040 | O=C(O)CNc1nc(Nc2ccc(F)cc2)cc(C(F)(F)F)n1 |
164,835,727 | Cc1noc(C)c1-c1ccn2c(NC3CCCCC3)c(CCc3ccc(NC(=O)CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2c1 |
124,283,931 | O=[N+]([O-])c1ccc(CNc2cc(C3CC3)nc(NCCCO)n2)cc1 |
89,072,702 | CCC1(COC(C)Oc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(OC(C)OCC6(CC)COC6)cc5F)ccc3-4)c(F)c2)COC1 |
4,430,360 | CCOC(=O)CNC(=O)CS(=O)(=O)c1ccccc1 |
141,276,789 | CO[Si](CCC[n+]1cc[nH]c1C)(OC)OC |
57,705,973 | O=C(O)CC(c1cccc(O)c1)C1CC1 |
53,807,993 | Cc1cc(C)nc(SSC(Cl)(Cl)C(Cl)Cl)n1 |
124,174,749 | CCCCC1CN(CNC(O)CO)C(=O)c2cc(-c3ccc(Cl)cc3)nn21 |
155,028,997 | CNc1ccc2c(c1)NC(C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ncn1 |
2,844,349 | COc1ccc(C=C2SC(=O)NC2=O)c(OC)c1 |
146,840,728 | CN(C(=O)CCc1cccc(F)c1Cl)[C@H](COC(=O)Nc1cc2cc(F)ccc2cn1)CC(=O)NC[C@@H](N)CO |
155,462,702 | CC1OC(c2ccccc2)OCC1OC(Sc1ccc(C(F)(F)F)c(Cl)c1)C(O)CN |
17,993,638 | Clc1ccc2c(c1Cl)NCC=C2 |
59,476,447 | CC(C)(C)C1CCC(N2CCN(C(C)(C)C)CC2)CC1 |
145,510,770 | CC.CCC(C)(C)CN1CCN(C)CC1 |
102,622,412 | O=C(Cc1cc(F)ccc1Cl)c1c(F)cc(F)cc1F |
144,117,947 | COC(=O)N(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@H](O)C3O)c2n1)C(C)C |
9,319,009 | O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1nc(-c2ccsc2)no1 |
71,273,970 | CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cccnc3)nc2cc1OC |
136,381,754 | CCCc1ccc(-n2c(O)c(/N=N/c3ccc(C=C4SC(=O)NC4=O)cc3O)c3cc(F)cc(F)c32)cc1 |
153,480,065 | Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2cc(C)c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccccc2)c1.[Pt] |
169,159,341 | CCOCCOCCOCCOCCNc1cc(C(=O)C(C)C)ncn1.[H][H] |
71,935,812 | O=C1OCCN1CCCN1C(=O)CC2(CCCCC2)C1=O |
117,801,488 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCCSCCNC(=O)c2cccc(C(=O)NCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)c2)(C(=O)O)C[C@@H]1O |
14,553,555 | COc1cc2c(cc1O)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 |
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