CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
99,949,270 | CCc1ccccc1O[C@H](C)C(=O)NCCSC1CCCCC1 |
2,849,311 | CCOc1cccc2c1NC(C)(C)C1=C2C2(SC(C(=O)OC)=C(C(=O)OC)S2)C(C(=O)OC)=C(C(=O)OC)S1 |
118,777,956 | CSc1ccc(CN2CCn3nc(CNc4ncccn4)cc3C2)cc1 |
118,471,423 | Cc1cc(C2CN(C(=O)c3ccc4nccn4c3)CCO2)n2ncnc2n1 |
78,426,801 | O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1ccc2ccccc2c1 |
145,280,260 | CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc(-n2cc(C(=O)/C(CCCC)=N/OC(C)=O)c3ccccc32)cc1 |
132,123,483 | O=C(CC1CCOCC1)Nc1ccnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)n1 |
68,869,482 | C1CCNCCCNCCCCNCCCNC1.C1CNCCCNCCCNCCCNC1 |
86,744,611 | Nc1c(Cl)cc(CC(O)CO)c([N+](=O)[O-])c1NCC(O)CO |
71,357,160 | C(=CCC1CCCC1)CC1CCCC1 |
139,884,245 | CCCCCc1ccc2c(c1)CCc1cc(-c3cc(F)c(F)c(F)c3)c(F)cc1-2 |
20,645,730 | CC(=O)c1cc(Cl)cc(Cl)c1Oc1ccc(Cl)cc1 |
156,299,226 | NC1(c2ccc3c(c2)CC(=O)N=C3)CCCCCN1C(=O)O |
97,044,663 | CC(C)c1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccncc4)n[nH]3)C2)cc1 |
3,701,226 | O=C(CNC(=O)c1cccs1)NCCN1CCC(Cc2ccccc2)CC1 |
92,226,584 | C[C@H]1CCCC[C@H]1NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 |
129,432,323 | CCS(=O)(=O)C[C@H](C)NC(=O)N1CCCC[C@@H]1c1ccnn1C |
138,675,712 | O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1cccc2c(Cl)cccc12 |
69,772,567 | CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(C(N)=O)n2CCN(C)S(C)(=O)=O |
59,049,990 | N#CC1CC1C1(C(=O)O)CCC(N2CCC(c3ccc(F)cc3)CC2)C1 |
40,939,486 | CCn1c(S[C@H](C)C(=O)Nc2ccnn2C(C)C)nc2cc(S(N)(=O)=O)ccc21 |
40,636,771 | CCc1cc(C(=O)OC)c(NC(=S)N2C[C@@H](C)O[C@H](C)C2)s1 |
94,184,107 | C[C@@H](C(=O)NCCc1ccc(F)c(Br)c1)n1cncn1 |
161,983,514 | COC(=O)Cc1ccc(Oc2ccc3[nH]c(C)cc3c2NS(=O)(=O)c2ccc(C)cc2Cl)c(OC)c1.COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C)cc2c1N(C)S(=O)(=O)c1ccc(C)cc1Cl |
121,326,412 | CS(=O)(=O)N1CCCN(c2cccc3[nH]ncc23)CC1 |
155,367,437 | CCONC(=O)/C=C/CNCCCCN1c2ccccc2CCc2ccc(Cl)cc21 |
166,883,469 | CCC(CC)OCC(C)(CC(C)C)NC(=O)c1cnc2c(c1)C=CCC=C2F |
58,240,615 | CC(C)(C)c1cc(CCC(=O)OCC(O)CCl)cc(-n2nc3ccccc3n2)c1O |
158,101,192 | C.CC(C)c1c(Cl)ccc(CS(C)(=O)=O)c1Cl.CC(C)c1c(Cl)ccc(Cl)c1Cl.CC(C)c1c(Cl)ccc(N)c1Cl.CC(C)c1c(Cl)ccc([N+](=O)[O-])c1Cl.CC(C)c1c(F)ccc(F)c1Cl.Cc1ccc(Cl)c(C(C)C)c1F.Cc1ccc(F)c(C(C)C)c1Cl |
124,694,542 | C[C@@H]1CN(C(=O)[C@H]2CSCN2)C[C@@H](c2ccccc2)O1 |
17,645,121 | CSc1ccccc1C(=O)NCc1ccc(N2CCCC2)cc1 |
158,678,747 | C.CNC(=O)CN(C)/[N+]([O-])=N\O.CNCC(=O)NC |
130,462,778 | c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc4-3)c3ccccc3-c3c2ccc2c3oc3ccccc32)c2cccc3c2Oc2ccccc2-c2ccccc2-3)cc1 |
160,613,274 | Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)n1ccc2cncnc21 |
70,284,814 | COCOc1ccc(C(=O)NC2C(OC(=O)c3ccc(C(=O)c4cc5c(cc4OCOC)OCO5)cc3)CCN2OC(=O)OC(C)(C)C)cc1 |
129,375,192 | CNc1cc(N2CCC[C@@H]2CNCc2cn[nH]c2C)ncn1 |
101,130,012 | ClCC1(CCl)[C@@H]2CC(Cl)(Cl)[C@@]1(CCl)[C@H](Cl)C2(Cl)Cl |
44,436,742 | C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OC)ccc(OC)c2c1 |
129,121,809 | CCC(C)(I)C(=O)OC1CC2CC1C(C(O)(CC)CC)C2 |
129,491,071 | Cc1ccc([C@H]2NCCS2)c(Cl)c1 |
162,468,180 | Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@H](N)C(F)(F)C2)c1 |
155,709,017 | Cc1ccc(C(F)(F)F)c(N(C)C(=O)C2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(C)c(F)c4)nn3)[C@H]2O)c1 |
139,401,347 | Cn1nnn(-c2cccc(Cl)c2C(O)c2ccn(-c3ccc(Cl)cc3)n2)c1=O |
68,093,728 | COc1ccc2ccc(=O)n(CCN3CCC(C)(NCc4ccc(O)c(O)c4)CC3)c2c1 |
53,046,792 | Nc1c(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2Cc2ccco2)sc2ncccc12 |
19,798,475 | CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3)CC2)cc1 |
59,168,892 | Cc1ncc(-c2cccnn2)o1 |
70,872,405 | Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)nc3)cc(N(C)C3CCC(N)CC3)c2C)c(=O)[nH]1 |
129,504,885 | CC(C)(C)OC(=O)N1CC[C@H](n2cc(C#N)c(=O)[nH]c2=O)C1 |
15,045,863 | CCN(C(=O)CCl)c1ccc(Cl)cc1 |
2,248,770 | CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 |
38,932,764 | CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc(C)c1C |
95,205,567 | Cc1nc(CCN)cc(NC[C@@H](O)Cc2ccccc2)n1 |
66,604,938 | N#Cc1cccc(C#CC2=NOC3(C2)CN(C(=O)O)C3)c1 |
88,922,111 | CNN=C(C(=O)O)N(C)C |
22,392,785 | Cc1cc(COc2ccc(S(=O)(=O)NC3CNCC34NC(=O)NC4=O)cc2)c2ccccc2n1 |
144,268,401 | CC.CC.CC.CC.CC.CC.Nc1ccc(NC(=O)c2cc(C#CC=O)c[nH]2)cc1 |
169,176,210 | Cc1ccc(NC(=O)N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1-c1ccccn1 |
45,372,627 | Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 |
137,473,677 | CC1=CC(C)CC=C1N1CCC(CS)C(C)C1 |
67,072,126 | Cc1cccc(Cn2cc(C(=O)C3=COC=C(C4=CC=CCC4)O3)c(=O)c3cc(C)c(C)nc32)n1 |
10,773,654 | CC(C)CN1CCCS1(=O)=O |
49,662,110 | CCOc1ccc(NC(=O)CSc2cc(C)nc(-c3cccnc3)n2)cc1 |
67,157,019 | CNC1CN(c2nc(N)nc(N)c2Cc2cccc(Cl)c2)C1 |
144,189,969 | CCSNC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.O=CN1CCC(O)CC1 |
126,453,118 | CN(CCCOc1ccccc1Cl)C(=O)C[C@H]1CCOC1 |
136,087,403 | Nc1cc(=O)[nH]c(N[N+](=O)[O-])n1 |
26,761,623 | C[C@H](OC(=O)C1CCC1)C(=O)NC(=O)NC(C)(C)C |
141,703,171 | CCCCCCCCCCC[C@@H](C(=O)OC(C)(C)C)[C@@H](N)C(F)(F)F |
162,649,252 | Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1 |
166,986,850 | c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)Oc3cccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc(c35)O4)cc2)cc1 |
121,458,966 | Cc1ccccc1-c1ccc(-c2cc(OCCCCN)cc(C(C)(C)C)c2)cc1C |
157,383,907 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)n2)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)nc3ccccc32)cc1 |
23,324,270 | CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1.COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1 |
95,630,675 | O=[N+]([O-])c1ccc(N[C@@H]2CCN(Cc3cccc([N+](=O)[O-])c3)C2)nc1 |
59,616,831 | COC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2ccc(F)cc2)cc1)[C@@H](C)OC |
136,433,275 | Cn1c(=O)/c(=N/O)nc(-c2ccccc2)c2ccncc21 |
54,584,879 | O=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1O |
170,309,401 | C=CC(C)(O)C1CCCO1 |
17,025,463 | Cc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(-c3ccc(C)c(C)c3)c2Br)cc1C |
59,779,764 | CCC(C)(C)C(=O)OCN1CCCOS1(=O)=O |
76,281,327 | CC1CN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CC(C)O1 |
2,272,066 | C=CCN1C(=O)/C(=C/c2cccc(OCc3cccc4ccccc34)c2)SC1=S |
88,353,834 | Ic1ccc(/C=C(/CC(OCCN2CCCC2)c2ccccc2)c2ccccc2)cc1 |
20,943,568 | CN(C(=O)c1noc2c1CCc1sccc1-2)c1ccccc1F |
88,576,641 | O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(OCCN2CCCC2)n1)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1 |
44,145,419 | CC(=O)O[Hg]c1cc(C(=O)O)ccc1O |
137,466,728 | COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(C)[nH]1)C(C)C |
163,840,950 | CC12C=CSC1c1cc3c(cc1C2([Al])[Al])C1SCCC1C3([Al])[Al] |
163,885,514 | C=Nc1c(F)c(F)c(C(=O)NCCOCCOCCO)c(F)c1F |
144,596,211 | c1ccc(N(c2ccccc2)c2cc(P(c3ccccc3)c3ccccc3)cc3c4c5ccccc5n(-c5ccccc5)c4n(-c4ccccc4)c23)cc1 |
129,083,679 | C=C1C=Cc2cc3c(cc2O1)CC(C)(C)[C@H](OC(=O)N/C=C/C1=CCCO1)C3 |
66,904,725 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1 |
58,789,511 | CC1(C)CCC2(CC1)c1ccccc1-c1ccccc12 |
155,348,211 | O=c1[nH]c2cc(-c3ccncc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1 |
159,281,858 | Cl[Pt+2]Cl.Cl[Pt+2]Cl.O=C(O)CCC(=O)OCCN1C(=O)C=CC1=O.O=C1C=CC(=O)N1CCO.O=C1CCC(=O)O1.[CH2-][C@@H]1CCCC[C@H]1[NH-].[CH2-][C@@H]1CCCC[C@H]1[NH-] |
170,075,419 | CCC1C[C@H](OC(=O)c2c(C34CCC(CC3)CC4)noc2C2CC2)CCN1c1nc2c(OC(F)(F)F)cc(C(=O)OC)cc2s1 |
54,445,984 | NCCCNS(=O)(=O)C(Cl)(Cl)Cl |
89,243,165 | O=c1cc(I)c(I)nn1-c1ccccc1 |
100,367,273 | Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCCOC2CCCCC2)c1 |
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