CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,865,736 | C=C/C=C\C=C/C/C(C1=CCCNC1)=C(/Cc1[nH]c(C)cc1C)c1ccccc1 |
83,760,810 | COC(=O)c1ccc2nc(Br)oc2c1 |
21,073,634 | O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)nc2N1 |
155,738,542 | C=C(F)/C(F)=C(\C(=C)F)[C@@H]1C[C@@H]2NC(=O)c3cnc4c(c3)C[C@H](C4)c3cc(cnc3NC=O)/C=C/CCCOCCCN(C2=O)[C@@H]1C |
124,811,507 | Cc1nc2nc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc(C(C)(C)C)n2n1 |
167,433,992 | CCNC(=O)c1cc2c(-c3sc(C(C)=O)cc3Oc3c(C)ccnc3C)cn(C)c(=O)c2[nH]1 |
70,243,332 | CC(CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)c1ccnc(N)c1 |
136,910,539 | COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C=N/C[C@@H]2CCCO2)cc1 |
138,595,278 | O=C(O)[C@]1(C/C=C/c2cccs2)CCCOC1=O |
10,434,595 | COc1ccc(NC(=S)NC(C(=O)Nc2c(C)cccc2C)c2ccccc2)c([N+](=O)[O-])c1 |
14,025,116 | O=C(c1ccccc1)C(O)c1ccc(-c2ccccc2)cc1 |
171,068,760 | CCSc1c(N(C)C2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c(=O)c1=O |
153,983,710 | CCCCCC(CCC)OCCC(c1ccccc1)S(=O)(=O)O |
25,603,397 | COc1ccc([C@@H]2CCCN2CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1 |
160,235,836 | [C-]#[N+]c1cc(C#N)cc(-c2cccc3c4cccc(-c5cc(C#N)cc([N+]#[C-])c5)c4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)cc(-c6ccccc6)c4)C5=O)c23)c1.[C-]#[N+]c1cc(C#N)cc(-c2cccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)cc(-c6ccccc6)c4)C5=O)c23)c1.[C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)cc(-c6ccccc6)c4)C5=... |
3,950,888 | Cc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 |
118,532,820 | C=Cc1ccc(COc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)N5c4ccccc4)cc3)cc2)cc1 |
164,100,064 | CC1C=C2CCC(C1)n1c(=O)n(C)c(=O)n12 |
57,876,857 | CSc1ncc2c(n1)c(Nc1ccccc1C)nc1cc(C(=O)O)ccc12 |
117,698,781 | O=C(Nc1cccnn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2 |
141,617,990 | O=C=c1ccc(Cc2nc(COc3ccc(C=NNC(=O)c4ccc5nc[nH]c5c4)c(O)c3)cs2)cc1=C=O |
58,649,870 | CCC(C)N1CCCCC1C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C |
16,761,701 | Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)cc1S(=O)(=O)N1CCOCC1 |
89,917,016 | CC(=O)SCCC(F)C(F)(F)C(F)C(F)C(F)F |
44,459,657 | O=C(N[C@@H](Cc1ccccc1)C(=O)C(F)F)c1ccccc1 |
145,321,638 | C=C.C=C1c2ccccc2-c2cccc(C)c21 |
68,382,773 | CCCc1c(OCCCOc2ccc([C@H](C)[C@@H](C)C(=O)OC)c(CC)c2)ccc2c(C(F)(F)F)noc12 |
93,060,187 | Cc1cccc(NC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(C(=O)N4CCCCC4)cc32)c1 |
145,851,082 | CC1=NC2CC3SC(C4CC(O)C(C)CC4O)=NC3CC2S1 |
100,842,268 | Cc1nc(C)n(C[C@@H]2CCCN2C[C@@H](C#N)CCC#N)n1 |
164,546,969 | CCCCCN1CC[C@H](NC(=O)/C(=C/c2ccccc2C)CCC)C1 |
140,833,702 | CC1(c2c(F)cccc2F)OC(NS(=O)(=O)CCCBr)=C(O)C1=O |
137,492,284 | C=C(C)C(=O)OCCOc1ccc2c3c(ccc(C(=O)c4ccccc4)c13)C(=O)N(C(C)C)C2=O |
23,389,821 | CSc1cc(C(C)(C)c2cc(SC)c(C)c(SC)c2)cc(SC)c1C |
157,558,785 | C/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(Cl)cc2)c1O.C/C(=N\CC(=S)Cc1ccc(C(=O)O)c([N+](=O)[O-])c1)c1csc(-c2ccc(Cl)cc2)c1O.C/C(=N\CC(=S)Cc1ccc(S(=O)(=O)O)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.C/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.C/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(Cl)cc2)c1O |
145,800,245 | C=CC=C1C2=C(/C=C\CC/C=C\2)C1=CC=C |
140,460,107 | CNC[C@H](O)[C@H]1OC(=O)C(O)=C1OCc1ccccc1 |
135,536,399 | Cc1ccc2c(c1)[nH]c1c(C#N)c(C)c(/C=N/Cc3ccccc3)c(=O)n12 |
98,470,926 | O=C(NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1c[nH]c2ncccc12 |
68,414,699 | C[Si](C)(C)OC[C@H]1O[C@H](O[Si](C)(C)C)[C@H](N)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C |
141,200,440 | CCCSC(Oc1ccccc1)(SCC)C(OCC1CC1)(OC1CCCC1)N(Sc1ccccc1)SC(C)C |
118,517,822 | C=C(CP)C(=O)CC |
57,579,139 | CC(C)Oc1nccc(Nc2ccccc2)n1 |
14,567,104 | CCC/C(C=O)=C/c1ccc2c(c1)OCO2 |
95,583,521 | CCCc1noc2ncc(C(=O)N[C@H](C(N)=O)c3ccccc3)cc12 |
44,589,319 | CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O1)O4 |
40,916,183 | Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 |
72,896,554 | Cc1c[nH]c(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)c(C)c1=O |
95,806,885 | Cc1nn(CC(=O)N[C@@H](C)C2CCCCC2)c(=O)c2cc3occc3n12 |
503,528 | Cc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)cc1 |
25,166,148 | NCCOc1cccc(C#CCC2CCCC2)c1 |
146,299,584 | CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)c3nn[nH]n3)c(=O)n1CC2 |
99,978,891 | O=c1[nH]cnc2c1NCCS2 |
59,162,473 | CCOC(=O)/C=C/c1cccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]3CO3)c2)n1 |
68,521,544 | CC(C)(C)OC(=O)n1nc(NC(=O)C(C)(C)c2ccccn2)cc1C1CC(OC(=O)NCC2CC2)C1 |
163,435,516 | CC12c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccc(cc43)N(c3ccc(-c4ccccc4)cc3)c3ccc(c1c3)-c1ccc(-n3c4ccccc4c4sc5c6ccccc6c6ccccc6c5c43)cc12 |
162,667,349 | COc1cccc(N(C)C(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1 |
54,306,546 | CCN(CC)c1nc(N)nc(N)c1C |
86,201,213 | CN1C(=O)C(=O)c2ccc(C(F)(F)F)cc21 |
5,219,146 | Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)n2)cc1C |
124,873,561 | CC[C@@H](NC(=O)N[C@@H](C)C(=O)NCCF)c1nccs1 |
159,969,712 | CCOC(=O)c1cc(COc2ccccc2)nn1CCNC(=O)OC(C)(C)C.COc1cccc(CBr)n1.COc1cccc(CN2CCn3nc(COc4ccccc4)cc3C2=O)n1.O=C1NCCn2nc(COc3ccccc3)cc21 |
141,694,472 | CC(C)OC(=O)[C@@](N)(CC(C)(C)C)c1ccc(Br)c(F)c1 |
22,382,165 | c1ccc(COc2ccc3sc4ccc(OCc5ccccc5)cc4c3c2)cc1 |
20,382,086 | CCn1ncc2c(Cl)c3c(nc21)C(O)(CCCN(C)C)c1ccccc1CC3 |
169,747,877 | CC(CN1CC[C@@H](OC(F)(F)F)C1)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C |
70,766,338 | CCNC(=O)CN1CCN(C(=O)c2ccc(-n3cnnc3)cc2Cl)CC1 |
142,453,089 | c1ccc(C2=NC(c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c4c(c3)oc3ccccc34)=NC(c3ccccc3)N2)cc1 |
138,621,950 | C[C@@H](c1ccccc1)N1C(=O)C(=O)N(C2CCCN(CC3COc4ccccc4O3)C2)C1=O |
155,467,032 | Cc1cc(N(c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)ccc1-c1cccc(-c2ccc(C3CCCCC3)cc2)c1 |
9,943,080 | Fc1cccc(CN[C@@H]2CC3CC2[C@@H]2C=CC[C@H]32)c1 |
4,715,457 | COc1cc(CNC(C)(C)CO)ccc1OCc1ccccc1F |
87,619,624 | CC(C)[CH]/N=C/C(C)C.CC(C)[CH]/N=C/C(C)C.C[PH+](C)C.C[PH+](C)C.[Ru+2] |
162,474,692 | CCCCC(CC)CSC(=S)OCC |
164,018,127 | CNc1cc2nsnc2cc1N |
161,640,778 | C/N=C(\C)C(C)(C)C.C/N=C(\C)N(C)C.C/N=C(\C)OC.CC(=O)N(C)C |
143,688,100 | CCOCCn1c(=O)c(CNC(COCC)C(N)=O)cc2ccc(-c3ccccc3)cc21 |
129,580,877 | CCc1[nH]ncc1C(=O)N1CCO[C@](CO)(Cc2cccc(C)c2)C1 |
4,770,380 | O=C(O)c1cccc(N2N=C(C(F)(F)F)CC2=O)c1 |
22,741,269 | NC(=O)c1cccc2c1c1c(OCC(=O)O)cccc1n2Cc1cccc(Cc2ccccc2)c1 |
170,990,336 | C/C=C(\C=C(C)C=CC=CC=C(C)C(=O)O)C(=O)OC |
15,438,955 | OC(Cc1cnc[nH]1)c1ccccc1 |
125,063,583 | COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)C2)cc1 |
167,103,298 | CC(C)(O)c1ccc2c(c1)-c1cc(F)c(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc1OC2 |
58,579,257 | CC(C)CC(N)C(=O)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O |
87,985,200 | C[C@@H](OC(=O)[C@@H](N)CS)[C@H](N)C(=O)OC[C@H](N)C(=O)O |
17,570,547 | CS(=O)(=O)c1ncc(Cl)c(C(=O)OCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1 |
89,582,562 | Cn1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccccc3)c(C(=O)O)sc21 |
67,567,452 | Cc1cc(OS(=O)(=O)O)ccc1N.O=C1CCCN1 |
67,921,012 | O=C(Nc1ccccc1C(=O)N1CCCC1C(=O)C(F)(F)F)c1ccccc1 |
140,663,637 | O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NC1C2CNCC21 |
10,404,777 | CC(C)(CCCSCSCCCC(C)(C)C(=O)O)C(=O)O |
68,154,016 | CSCCC(N)C(N)=O.Cc1cccc(C)c1OCC(C)N |
124,516,046 | COc1ccc2c(c1)OC[C@H](NC(=O)Nc1ccc3c(c1)COC3)C2 |
30,149,423 | CCN(c1cc(OC)c(OC)cc1C(=O)Nc1cccc([N+](=O)[O-])c1C)S(C)(=O)=O |
68,649,515 | CCN1C=CN(CC)C1c1ccccc1 |
137,452,741 | C[C@@H]1Cn2ncc(C(=O)NC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1 |
124,796,316 | Cc1cc(CN2CC3(C2)OCC[C@@H]3COc2ccccn2)no1 |
122,684,907 | COC(=O)[C@@H](C)[C@H](c1cccc(OCC2CN(c3cc(C(F)(F)F)ccn3)C2)c1)C1CC1 |
68,762,547 | CC(C)c1[nH]nc2c(NCc3ccc(Cl)cc3)nc(NC3CCCCC3N)nc12 |
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