CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,445,415 | O=CNc1ccc(F)c(NC(=O)O)c1 |
67,189,757 | Cc1ccc/c(=N\C(=O)C(C)(C)C)n1O |
159,782,274 | COc1cc(/N=N\c2c(S(=O)(=O)O)cc3cc(Nc4ccc5c(O)c(/N=N\c6cc(CO)c(/N=N/c7ccccc7S(=O)(=O)O)cc6O)ccc5c4)ccc3c2O)c(O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.O=S(=O)=O.O=S(=O)=O.[Cu].[Cu] |
161,126,502 | C=C1C=C(C(F)(F)F)c2cc(N3C([C@@H](OC(C)C)C(F)(F)F)CC[C@@H]3C)ccc2N1.C=C1C=C2CC[C@@H]3C(=C2CC1)[C@@H](C(C)C)C[C@]1(C)C(=O)CC[C@@H]31.C=C1C=C2CC[C@@H]3C(CC[C@]4(C)[C@@H](C(=O)COC(C)C)CC[C@@H]34)[C@@]2(C)CC1.C=C1CC[C@]2(C)C3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(C)C)[C@@H]3CC[C@H]2C1.C=C1CC[C@]2(C)C3CC[C@]4(C)[C@@H](OC(C)C)CC[C@H]4... |
59,202,681 | CC(=O)SCP(c1ccc(CCN(C)C)cc1)c1ccc(CCN(C)C)cc1 |
156,322,637 | c1ccc(N(c2cccc3ccccc23)c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5c3ccc3ccccc53)c3ccccc3-4)c3ccccc23)cc1 |
168,923,734 | CN1CCCC(CCOC2=NC(N3CCOCC3)NC3=C2CCN3c2cccnc2)C1 |
93,981,929 | CCOC(=O)[C@H](C#N)C1CCCC1 |
11,696,374 | Cc1ccc(S(=O)(=O)NC(=O)Cc2cc(C)nn2-c2ccccc2)nc1 |
135,201,647 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1Br |
60,103,109 | O=CN[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1 |
138,474,655 | CC(C)c1cccc(OCc2cc(-c3ccc(N)cc3)on2)c1 |
159,303,905 | CNC(=O)Cc1ccc(-c2ccn(CC34CC5(C)CC(C)(C3)CC(OCCNC(=O)OCc3ccc(NC(=O)O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(OCCOCCN=[N+]=[N-])c3)(C5)C4)c2C)c(C(=O)O)n1.CNC(=O)Cc1ccc(-c2ccn(CC34CC5(C)CC(C)(C3)CC(OCC[NH])(C5)C4)c2C)c(C(=O)O)n1.COC(=O)[C@H]1OC(OC(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2OCCOCCN=[N+]=[N-])[C@H](... |
69,964,124 | Cc1c(N)n(C2CC2)c(=O)n(C2CC2)c1=O |
51,663,594 | NC1=NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccccc2F)S1 |
151,891,522 | Cn1nc(F)c2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 |
136,606,585 | CCCC1OCCc2nc(N)[nH]c(=O)c21 |
130,287,927 | C[C@H]1CN(c2ccc(C(F)(F)F)c(C#N)c2)C(=O)c2c(N=C(c3ccccc3)c3ccccc3)cnn21 |
96,376,182 | O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1 |
160,345,552 | CNC1CCCCN(CC2CCCC2)C1=O.CNC1CCCCN(CC2CCCCC2)C1=O.CNC1CCCCN(CC2CCCCC2)C1=O.CNC1CCCCN(CC2CCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCO2)C1=O.CNC1CCCCN(CC2CCCCCS2)C1=O.CNC1CCCCN(CC2CCCCO2)C1=O.CNC1CCCCN(CC2CCCOC2)C1=O.CNC1CCCCN(CC2CCCS(=O)(=O)C2)C1=O.CNC1CCCCN(CC2CCCS2(=O)=O)C1=O.CNC1CCCCN(CC2CCCS2)C1=O.CNC1CC... |
3,270,674 | COC(=O)C1CCN(C(=O)CCc2ccccc2)CC1 |
41,110,863 | COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)c1 |
140,432,113 | CC1(C)CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc21 |
24,767,982 | CNc1nccc(Nc2cn3nc(Oc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc3n2)n1 |
45,500,283 | COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C)cc5C)c(=O)n4ccn3n2)cc1 |
86,742,025 | [H]/N=C(\N)N(C(C)=O)C1(C)CCc2c(C)c(OC)c(C)c(C)c2O1 |
125,840,125 | COc1cc(/C=N\NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc(Br)c1OCc1ccc(C)cc1 |
158,980,705 | c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)c4c6ccccc6c6c7ccccc7oc6c4n5-c4ccccc4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4c6ccccc6c6c7ccccc7oc6c4n5-c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4c6ccccc6c6c7ccccc7oc6c4n5-c4ccccc4)cc3)n2)cc1 |
139,845,643 | CCOC(=O)C(CC(=O)N1CC(C)CC(C)C1)Cc1ccc(OCCc2ccc(CC)cn2)cc1 |
59,600,947 | CCCc1ccc2sc3c/c(=N/c4cc(SOOO)ccc4S(=O)(=O)O)ccc-3nc2c1 |
71,781,385 | O=C(NC(c1ccccc1)c1ccccc1)N(CCc1cccs1)Cc1ccco1 |
113,098,929 | COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1OC |
117,760,544 | Cc1cc(Nc2cc(C)[nH]n2)nc(Oc2ccc(NC(=O)NC3CCNCC3)cc2C)n1 |
41,608,668 | Cc1noc(C)c1S(=O)(=O)N1CCO[C@H](C)C1 |
22,175,278 | CCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CCC(=O)N2CCCC2)c(=O)c2cc(Cl)c(Cl)cc12 |
89,881,664 | O=C(OCc1ccccc1)c1c(F)cc(NS(=O)(=O)c2ccc(Cl)nc2)cc1F |
97,621,940 | CS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccccc1F |
124,264,081 | CC(C)[C@@H](CO)Nc1nc(Nc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 |
25,156,808 | N[C@H](C(=O)N1CCCCC1)[C@H](O)c1ccncc1 |
66,991,265 | CCCOc1ccc(OC(C)=O)c(C(=O)O)c1 |
51,070,503 | Cc1ccc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)C(C)C)no2)c(C)c1 |
145,677,986 | CCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC |
30,836,218 | CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2cccc(Cl)c2)c(=O)n3C)CC1 |
134,258,124 | CCC(C)C(N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1 |
88,717,427 | Cc1c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccco1 |
97,840,044 | CC1=CCC[C@H](C)[C@@H]1CNCC1(S(C)(=O)=O)CCOCC1 |
95,728,308 | CNC(=O)c1ccc(CN2CCC[C@@H](CCc3ccccc3C)C2)cc1 |
163,224,799 | CC#CC(=O)N1CC[C@@H]1C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2 |
139,472,741 | COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c3ccccc3)c(=O)oc12 |
42,641,638 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O |
121,407,876 | COC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(OC6CCOCC6)cc5C)cc(F)c(F)c43)ccc21 |
160,795,556 | c1cc(-c2ccnc3c2oc2ccc(-c4ccc(-c5ccc(-c6ccc7oc8c(-c9ccncc9)ccnc8c7c6)cc5)cc4)cc23)ccn1.c1cc(-c2ccnc3c2oc2ccc(-c4ccc(-c5ccc6oc7c(-c8ccncc8)ccnc7c6c5)cc4)cc23)ccn1.c1cc(-c2ccnc3c2oc2ccc(-c4ccc5c(c4)oc4cc(-c6ccc7oc8c(-c9ccncc9)ccnc8c7c6)ccc45)cc23)ccn1.c1cc(-c2ccnc3c2oc2ccc(-c4ccc5oc6ccc(-c7ccc8oc9c(-c%10ccncc%10)ccnc9c8c7... |
69,943,053 | CC(C)[C@@H](O)CCc1ccc(C(C)(C)C)c(OCc2ccccc2)c1 |
118,297,782 | CN1C(=O)[C@H](C2=CC=C(C(C)(F)F)CC2)[C@@](C)(c2ccc(F)cc2)N=C1N |
45,805,917 | O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1cccnc1 |
136,984,049 | COc1ccc(OC)c(N2CCN(c3nc(NC4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)c1 |
89,904,811 | C=CCc1cccc(C(c2cccc(CC=C)c2O)c2cccc(CC=C)c2O)c1O |
117,678,016 | Cc1ccc(S(=O)(=O)OC2(O)C=CC=CC2/C=C/C(=O)O)cc1 |
170,347,865 | CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@@H]4CCC[C@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C4)CC3)cc2OC)ncc1Cl |
170,440,014 | COCC1CCCC2(C1)C1CC[C@H](C1)[C@H]2N |
136,115,086 | Cc1cscc1-c1nc2c([nH]1)CN(Cc1cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)no1)N=C2 |
69,734,254 | COc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3ccccc3)CC2)cc1 |
155,304,883 | C=C/C=C(\C=C(/C)c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1)c1cccc2c1Oc1ccccc1C21c2ccccc2-c2ccccc21 |
20,518,462 | Cc1c(C)c(C)c(CCC(=O)Cn2ccnc2)c(C)c1C |
7,220,319 | CCc1ccccc1N1C[C@@H](C(=O)Nc2cc(Cl)ccc2OC)CC1=O |
97,010,073 | Cn1cccc1[C@@H]1CCCCCN1C(=O)Cn1cc(C2CC2)nn1 |
20,461,885 | COc1ccc(-c2cc(-c3cccc(N(C)C)c3)nc(-c3cccc(N(C)C)c3)c2)cc1 |
160,684,494 | C.CC(C)C(C(=O)O)C(F)(F)F.CC(C)C(C(C)C)C(F)(F)F.CC(C)C(C(C)C)C(F)(F)F.CC(C)C(C(F)(F)F)C(F)(F)F.CC(C)C(C)(C(F)(F)F)C(F)(F)F.CC(C)C(C)(C)CC(F)(F)F.CC(C)C(C)(C)CO.CC(C)C(C)C(F)(F)F.CC(C)C(C)CO.CC(C)C(CO)C(C)C.CC(C)C(CO)C(C)C.CC(C)C(CO)CC(F)(F)F.CC(C)CC(C)(F)F.CC(C)CC(CCCO)C(F)(F)F.CC(C)CC(O)(C(F)(F)F)C(F)(F)F.CC(C)CC[C@@H]... |
56,848,617 | O=c1oc(-c2cccc([N+](=O)[O-])c2)nc2cc([N+](=O)[O-])ccc12 |
97,991,487 | COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2C)c1 |
159,034,530 | CC.CC.Cc1cccc2c1sc1c(C)cccc12.Cc1cccc2c1sc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2sccc2c1 |
88,527,483 | CCCCCCCCCCCC(CC(O)/C(=C\C(=O)O)CCCCCC)OC1CCCCO1 |
156,101,796 | CNc1cc(-c2cnc(N)c(OCc3ccnc(NC(=O)OC(C)(C)C)c3)n2)cc2c1CCN(C)C2 |
17,596,897 | COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccs1 |
144,892,927 | CC.CC.Cc1cccc([C@@H]2C=CC=CC2)n1 |
25,118,583 | Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cc3occc3n2C)c1 |
17,032,404 | Cc1ccccc1Cc1nc2ccccc2n1CC(=O)Nc1ccc(Br)cc1 |
71,052,441 | C[C@H](Cc1cccc(CC(=O)N[C@H](C)c2ccccc2)c1)NC[C@H](CC(C)(C)[Si](C)(C)O)c1ccc(O)c(CO)c1 |
158,090,365 | C.CCC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CN(C)CC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CNC(=O)C1=Nc2n[nH]c(=O)c3cccc(c23)N1.NC1=Nc2n[nH]c(=O)c3cccc(c23)N1.O=c1[nH]nc2c3c(cccc13)N=CC2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CNCCCc1ccccc1... |
57,513,229 | Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)NN)n(C)c(=O)c2)n1 |
169,634,395 | NC(CNC(=O)C(O)(O)c1ccc(OCc2cccc3ccccc23)cc1)C(=O)O |
156,345,812 | CN1C(=O)[C@@H](NC(=O)c2cc(Oc3cccnc3)ccn2)COc2ccc3ncccc3c21 |
57,575,879 | CN1CCC(CCc2ccc3c(c2)NC(=O)CO3)CC1 |
98,203,373 | CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N[C@@H](C)c3ccccc3)N2[C@H]1c1ccc(Cl)cc1 |
58,153,884 | CN1C(=O)CCN(C2CCCC2)c2nc(NCc3ccsc3)ncc21 |
92,375,494 | COC(=O)[C@H](NC(=O)CCc1nnc2ccc(N3CCCC3)nn12)C(C)C |
19,778,352 | C[Si](C)(C)CCOCn1c(Br)nc(C#N)c1C#N |
70,376,030 | CC(C)(C)C1CCC(N)(CO[Si](c2ccccc2)c2ccccc2)[C@@H](N)C1 |
166,551,249 | C#Cc1c(F)ccc2[nH]c(=O)cc(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(N5CCN(C)CC5)nc4c3F)c12 |
62,235,160 | O=C(O)c1coc(-c2cccs2)n1 |
58,129,829 | CC(=O)CN1CCCCN1C |
15,125,768 | CO/C=C(/C(=O)OC)c1ccccc1Oc1cccc(NC=O)c1 |
146,279,422 | CCOC(=O)c1cc(-c2ccc(Br)cc2C(F)(F)F)n(CC)n1 |
158,128,218 | COP(=O)(O)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCOCCC(=O)NCCOc3cc(C(=O)NCCC(=O)CCCNC(=O)CCCCOC4CC(CO)C(O)C(O)C4NC(C)=O)cc(C(=O)NCCC(=O)CCCNC(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)c3)c2-c2ccccc21 |
131,857,001 | C1C2C3NNC3C1C1NC21 |
68,931,502 | O=C(O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)O[C@@H](COCc1ccccc1)[C@H](COCc1ccccc1)O2 |
163,652,953 | CC1=C(C)[C@@H](C)C(C)C2=C1C=CCC2 |
166,083,114 | CCCc1nn(C(C)(C)C)c(C(C)CC)c1O |
118,401,237 | C=C(C)C(=O)OCCOC(=O)O[C@@H]1C(O)[C@@H](O)OC(CC)[C@H]1O |
142,734,932 | CCCCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C |
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