CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
123,487,607 | CC(C)[Si](C#Cc1cc2c3c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4c3c1-c1sccc1C4)-c1sccc1C2)(C(C)C)C(C)C |
100,182,703 | CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 |
21,303,332 | CC(C)N1CCC2(CC1)CN1c3c(cccc32)CCS1(=O)=O |
156,763,639 | CCCOc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1 |
129,551,270 | COCCN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O |
13,019,868 | COc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-n4ccnc4)cc3)O2)cc1 |
347,093 | CN(C)c1ccc(C2=NCCO2)cc1 |
57,219,528 | COc1ccc(CCCCCCC(C)C)cc1 |
141,208,868 | O=C(O)N1CCC[C@H]1Cn1cc(C(=O)C(F)(F)F)c2ccc(Cl)cc21 |
118,505,659 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccccc8)cc7-c7ccccc7)c6c5)c4)cc3)c3cccnc3)cc21 |
23,197,744 | CCCCCCCCCCCCCC(=O)C(Cc1ccc(OCCO)cc1)C(C)(C)O |
157,116,420 | C=C(C)C(=O)OCCN.C=C(C)C(=O)OCCNC(=O)CC[Si](OCC)(OCC)OCC.C=CC(=O)Cl.C=CC(=O)NCCOC(=O)C(=C)C.CCO[SiH](OCC)OCC |
71,709,120 | CC(C)c1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCC1 |
90,143,532 | CC/C=C\CCCC(=O)OCC(N)C(=O)NC(CO)CO |
118,011,371 | C/N=C/c1c(/C=C(\C)c2cc3ccccc3cc2C)c2ccccc2c2ccccc12 |
132,220,991 | O=C(COc1ccc(CO)cc1)N1CCC(Sc2cccc(F)c2F)C1 |
13,077,251 | O=[N+]([O-])c1cccc(C#CBr)c1 |
142,984,024 | COC1=CC(F)=C(C)CC(F)=C1 |
160,784,931 | C1COC1.C1COC1.O=C(O)c1ccccc1C(=O)O |
158,322,315 | CC(=O)OC1CCc2nc3ccccc3c(N)c2C1.Nc1c2c(nc3ccccc13)CCC(OCc1ccccc1)C2 |
160,104,297 | COc1cc2cc[n+]3ccccc3c2cc1OC |
924,413 | NC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2)cc1 |
145,679,657 | O=C(O)c1ccccc1-c1ccc2c(-c3ccc(-c4ccccn4)cc3)ccc(-c3cccc4ccccc34)c2c1 |
134,272,470 | Cn1cnc2c(/N=C3\C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21 |
147,442,050 | CCOCC(CNC)CNC |
87,531,272 | O=C(OCC(O)CO)C1CO1 |
341,907 | Cc1ccc(SCC#CC#CC[S+]([O-])c2ccc(C)cc2)cc1 |
157,923,102 | C(=C(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.C(=C(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(N(c4ccccc4)c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1.c1ccc(C(Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(N(c6ccc... |
69,057,931 | O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1 |
40,824,183 | COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@]2(N[C@H]3C(C)C)C(=O)Nc3c(Cl)cccc32)cc1 |
58,274,527 | O=[N+]([O-])c1cccc(S(=O)(=O)Cc2nc3ccccc3nc2Nc2ccc3ncccc3c2)c1 |
67,899,969 | O=C(O)[C@@]1(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O |
87,695,388 | CCOC(=O)CC1CCCN(/C(N)=N/O)C1 |
166,842,139 | C/C=C(/CCCc1cc(I)cc(C(C)CC(CC)=C(C)C/C=N/CC)c1)C(C)CC(C)(C)C |
142,776,828 | CC[C@@]1(Cl)CNCCN1Cl |
137,038,696 | COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)nc45)nc23)c1 |
142,270,865 | NCCC(C(=O)Nc1ccc(N)c(/C(N)=N/c2cccc(OCc3ccccc3)c2)c1)C1C=CC(Cl)=C(Cl)C1 |
156,739,372 | CCOC(=O)C1CCc2cc(C(=O)O)ncc2C1 |
92,863,333 | C[C@H]1CN(CCn2nc3ccccn3c2=O)C[C@H](C)O1 |
2,387,842 | O=C(COC(=O)c1ccccc1O)Nc1nc(-c2cccc(Br)c2)cs1 |
170,160,204 | COc1c(N)cccc1-c1ccc(C(=O)O)c(C)n1 |
160,869,682 | Cc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)c2cnc[nH]2)o1 |
54,240,795 | O=C(O)C(Cl)=C1Sc2cc3c(cc2C1=O)CCC3 |
126,738,071 | C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(Cl)cc3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1 |
152,932,806 | C/N=C1\Nc2cc(-n3cc(C4CCCN4C)nn3)c(Cl)cc2C12CCC2 |
90,344,454 | CN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(C(=O)NS(C)(=O)=O)cc21 |
95,778,115 | CCOCC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)c(C(C)C)o1 |
153,604,772 | C=C(C)C1CCC2C3CCC4CC(C(C)C)CCC4C3CCC12C.CC |
4,122,880 | CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1c(C(C)C)cccc1C(C)C |
126,451,257 | CC(C)(C)[C@H](CN1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 |
139,552,257 | NC[C@H]1CN(c2cnc3c(n2)NC(=O)CO3)C(=O)O1 |
141,154,822 | CCCCCC[S+]([O-])c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N |
161,319,335 | CC(C)(C)CCCNS(=O)(=O)F.FCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
138,636,797 | C=CC(=O)Oc1ccc(-c2ccc(OC(O)C=C)c(OCC)c2)cc1 |
156,639,613 | CC1(C)CC(CCC(Nc2cccc(SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)c2cncnc2)CN1 |
40,600,896 | Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 |
46,290,919 | COc1ccc(C(=O)Nc2ccc3nc(NC(C)=O)sc3c2)cc1OC |
87,160,001 | COOCc1ccc2c(C3CCCCC3)c(-c3ccccc3CN(CCO)C(=O)OC(C)(C)C)[nH]c2c1 |
158,629,943 | CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCOCCO)ccc21.CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(C(=O)ON3C(=O)CCC3=O)ccc21.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCOCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(OC(=O)C(C)(C)C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)cc1.NCCOCCO.[N-]=[N+]=NCC... |
69,245,351 | O=C(NCC(F)(F)F)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 |
88,409,062 | CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC(=O)OCCCCCCCCCCCC |
40,891,652 | Cc1cc(C)n2nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)nc2n1 |
46,921,518 | CCCn1c(SCC(=O)NCCC(C)C)nc2ccsc2c1=O |
89,867,111 | CCc1cc(C)cc(CC)c1-c1c(O)c(N(Cc2ccc(C)cc2)Cc2ccc(C)cc2)nn(C)c1=O |
136,200,178 | CN1CCC(N2Cc3cc4[nH]c(-c5c(Cl)cc[nH]c5=O)nc4cc3C2=O)CC1 |
142,884,293 | CO/C(=N\C=C\c1cccc(-c2ccccc2)c1)Nc1cc(S(=O)(=O)N(C)C)ccc1OC |
137,415,057 | CN1CCN([C@H]2CC(CON)N(C)C2)CC1 |
144,734,447 | C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(C)nc3)c2)n1 |
166,477,522 | COc1cccc2c(-c3nc(Cl)ncc3F)c[nH]c12 |
69,775,129 | O=C(Nc1ccc(NC(=O)c2ccco2)c2c1C(=O)c1ccccc1C2=O)c1ccco1 |
2,976,269 | COc1ccccc1NC(=O)COc1ccc(C(=O)O)cc1 |
49,835,611 | COC(=O)c1cc(NS(C)(=O)=O)ccc1-c1cnc2c(-c3ccc(C)[nH]c3=O)cc(C(C)(C)C)cc2c1 |
117,611,945 | COc1ccc(C[C@H](NC(=O)[C@H](C)N2CCCC[C@H]2CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1 |
135,139,652 | COCc1nnc2n1Cc1c(COc3cccc(Cl)c3)ncn1-c1ccc(Cl)cc1-2 |
10,562,938 | Nc1c(-c2ccccc2F)oc2ccccc2c1=O |
145,791,646 | Cc1ccncc1CN(c1ccc(OCC(N)=O)cc1)C1CCN([C@H](C)CCc2c(Cl)nc(C)c(C(N)=O)c2C)CC1 |
155,344,361 | FC(F)(F)c1cccc(Nc2ccccc2[C@@H]2CC(Br)=NO2)c1 |
57,010,188 | COc1ccc2cc(-c3cccc(C)c3)ccc2c1 |
40,076,013 | CCOc1cc2c(cc1NC(=O)[C@H]1CCCN1C(=O)c1ccco1)O[C@H](C)C2 |
43,349,078 | Fc1cccc(F)c1-c1nc2cc3c(cc2[nH]1)OCCO3 |
59,639,664 | CSc1nc(Cl)c(C=O)c(Nc2ccccc2)n1 |
160,620,047 | CC1CCC(NC(=O)c2cc(CCCO)on2)CC1.COc1ccc(C(NC(=O)c2cc(C3CC3)on2)C(C)(C)C)cc1.Nc1ccc(NC(=O)c2cccc(C(NC(=O)c3cc(C4CC4)on3)C3CCCCC3)c2)cn1.O=C(NC(C(=O)CCc1ccccc1)C1CCCCC1)c1cc(C2CC2)on1.O=C(NC(c1cccc(CNc2ccccc2)c1)C1CCCCC1)c1cc(C2CC2)on1 |
53,639,291 | O=C1OC(=O)C2CC3OC3=CC12 |
136,098,878 | CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(F)cc3)c1)NC(=O)CCC2=O |
68,250,798 | O=C1NCOc2c1ccc(NCCCO)c2I |
88,066,521 | CC(C)C[C@@H](C(=O)NN(C[C@H](C)CO)S(C)(=O)=O)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1 |
89,297,925 | C=C1Cc2ccc(-c3cc(Oc4cccc5sc(N)nc45)ncn3)cc2O1 |
162,235,635 | CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1.NC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1.NC1(c2ccc(-c3nc4ccnc(OCCc5ccncc5)c4cc3-c3ccccc3)cc2)CCC1.OCCc1ccncc1 |
126,377,852 | COc1cc2ccccc2cc1C(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 |
91,565,661 | O=C=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
169,006,406 | Brc1cc2c(ccn2Cc2cccnc2)cn1 |
59,237,397 | CC(C)NC1CCN(Cc2cccnc2)CC1 |
13,803,071 | O=C(O)c1cc2ncccc2o1 |
51,944,768 | CCc1cccc(NC(=O)NC[C@@H](O)c2ccccc2F)c1 |
58,594,357 | COC(=O)[C@H]1CC(c2c(F)cccc2F)=N[C@H]1c1ccc(Br)cc1 |
124,705,887 | CN1CC[C@@H]2NCCC[C@H]2C1 |
154,276,736 | CCCCCCCCCCCCC(C)Cc1ccccc1O |
20,493,733 | CC(C)(C)C(=O)C(Oc1ccc(I)nc1)n1cccc1 |
165,087,276 | CCc1ccc(C2CCC(C)CN2)cn1.CCc1ccc(C2CCC(C)CN2C(=O)C(=O)Nc2cnc(C)c(C)c2)cn1.CCc1ccc(C2CCC(C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)cn1.Cc1cc(NC(=O)C(=O)O)cnc1C |
138,575,800 | CC1(C)c2ccccc2-c2c1ccc1c2Oc2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)cc2O1 |
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