CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
12,529,141 | CC1=C(C(=O)OCCN(C)Cc2ccc(C)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1 |
59,568,592 | CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(N)=O)CCOCC1 |
97,198,467 | O=C(O)c1ccc([C@@H]2CCCN(C(=O)c3ccc4c(c3)ncn4CCO)C2)cc1 |
69,079,431 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c4C)cc3)cc2)c(C)[nH]1)C(C)C |
29,049,972 | CCCc1ccc([C@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 |
162,437,245 | COCCn1cccc(N2CC(c3c(F)cc(OC)cc3F)CC2=O)c1=O |
124,795,592 | COCCNC(=O)C[C@H]1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn21 |
157,857,842 | CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1cccc(C)n1.S |
47,337,707 | CC(C)CN1Cc2ccccc2C[C@H]1C(N)=O |
86,790,551 | Cn1ncnc1SCC(=O)NCc1ccccc1 |
66,951,809 | CCCCC(=O)OC(C)C[C@@](N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC |
15,617 | Cc1nccn1C |
136,071,819 | CC(C)(CNCCN1CCCCC1)NC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F |
3,701,093 | CCN(CC)c1nc(N)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1 |
97,958,522 | CCOc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)ccc1OCCC(C)C |
126,593,182 | O=Cc1ccc(C(=O)C2CC2)c(Cl)c1 |
124,634,792 | N[C@@H](C(=O)O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 |
143,521,274 | CC(C)(C)CCS(=O)(=O)c1cccc(-c2ccc(Cc3nc([C@@H]4CCC(Cl)CC4Cl)cn3-c3cccc(N4CC(=O)NS4(=O)=O)c3)cc2)c1 |
69,634,588 | COC(=O)C#Cc1csc2cnc(C(=O)N[C@H]3CN4CCC3CC4)cc12 |
26,011,420 | CCOc1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)ccc1OCC(C)C |
144,041,999 | c1ccc(CCc2ccc3ncccc3c2OC2CCNCC2)cc1 |
2,967,648 | CC(=O)NC(=O)CSc1nnc(NC(=O)CSc2nc3ccccc3s2)s1 |
97,045,894 | COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC)cc2OC)cc1 |
129,096,922 | COCC(C)N(CC(=O)C(c1ccccc1)c1ccccc1)C(=O)CNC(=O)OC(C)(C)C |
157,053,348 | C=C(C)C(=O)Cl.C=C(C)C(=O)OC1c2ccccc2-c2ccccc21.OC1c2ccccc2-c2ccccc21 |
90,435,016 | CC(=O)N1c2ccc(C(=O)NCC(C)(C)O)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1C1CC1 |
97,252,222 | CCN(CCCC1CCN(C(=O)CC[C@@H]2CCCO2)CC1)C(=O)CC[C@@H]1CCCO1 |
54,424,083 | Cc1nc(N=C(N)N)sc1C(=O)Nc1cccc(C(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccccc2)c1 |
154,489,842 | CCOC(=O)Nc1csnc1C |
159,439,085 | CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@@H]([C@@H]1c3ccccc3-c3cncn31)[C@@H]2O.CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@@H]([C@@H]1c3ccccc3-c3cncn31)[C@H]2O.CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O.CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@H]([C@@H]1c3ccccc3-c3cncn31)[C@H]2O.CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@H]([C@@H]1c3ccccc3-c3c... |
19,365,038 | C=C/C=C/CNC/C=C/C(=O)O |
141,237,807 | CCc1nnsc1CI |
139,700,760 | CCOc1ccc(NC(=O)N2CCN(C)CC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 |
136,493,878 | CCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3cccc(C(F)(F)F)c3)CCCC2)[nH]c1=O |
169,062,465 | c1ccc(-c2c(-c3ccccc3)c3cc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc3c3ccccc23)cc1 |
156,283,007 | Cc1cc(O[C@@H]2CCN([C@H](C)c3ccc4sc(C)nc4n3)C2)cc(C)n1 |
167,512,355 | CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2n[nH]c3cccc(F)c23)c1 |
124,204,620 | COc1ccc2ncn(CCN3CCCC3=O)c(=O)c2c1 |
124,018,730 | CC(COCCC(=O)NCCOCCOCCOCCC(=O)O)(COCCC(=O)NCCOCCOCCOCCC(=O)O)COCCC(=O)NCCOCCOCCOCCC(=O)O |
146,512,209 | CC(C)c1c2c3cc4c5ccccc5oc4c4c5ccccc5n(c2c(C(C)C)c2c5cc6c7ccccc7oc6c6c7ccccc7n(c12)c56)c34 |
89,091,951 | C=CNc1cnc(N2CCCC2)nc1/C(N)=N/c1cc(C(=O)NCc2cccc(C(C)(C)C)c2)ccc1C |
58,406,417 | Cc1oncc1C(=O)N1CCN2C(=O)c3cccc(=O)n3CC12c1ccc(Cl)cc1 |
70,529,824 | CC(C)Cc1nc(N)ccc1C#N |
152,968,281 | O=C(CCc1c(-c2ccc(C(F)F)cc2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O |
44,395,842 | C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](OC)[C@H](C[C@@H](O)CC(O)CO)O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4 |
137,285,717 | CN(C)c1nn(-c2c(Cl)cc(S(N)(=O)=O)cc2Cl)c2nc(Cc3cncc(O)c3)[nH]c(=O)c12 |
92,205,955 | COc1ccc([C@H]2[C@H](C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 |
89,348,620 | [H]/N=C/N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)/C(CCC=O)=N/[H] |
67,475,136 | C=C(CC)OCC(O)C1OC(=O)C(O)=C1O |
17,941,861 | CC(C)(Cc1ccc2ccccc2c1)NCC(O)COc1ccc(CCC(=O)O)cc1C#N |
153,505,425 | C=C(C)C(=O)OCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCOC(=O)C(=C)CO)cc2)cc1 |
131,968,357 | COc1cc(OCc2ncccn2)c(Cl)cc1N(C=O)CCC(=O)O |
124,106,031 | N#CC1CN(C(=O)c2ncc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2N)C1 |
59,543,864 | O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(O)c(Cl)c1 |
141,001,798 | CCOC(=O)c1c(C(F)(F)F)nn(-c2cccc(C#N)c2)c1-c1ccco1 |
90,691,199 | CN.CN[C@@H](CCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCCCC(=O)O)C(=O)O |
58,015,026 | CCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC)cc3)ncc21 |
13,773,459 | CCCCCCCCC#CCC#CCC#CCCCC(=O)NCCO |
155,234,147 | CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 |
153,459,933 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)cnc3-c3ccc4oc5ccc6c(c7ccccc7n6-c6ccccc6)c5c4c3)n2)cc1 |
132,247,105 | CC(C)(C)OC(=O)NCCOCCNC(=O)[C@H](CCNCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 |
10,180,970 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccnc(CN4CCOCC4)c3)c(F)c2)C(=O)O1 |
153,567,798 | CC(C)(C)OC(=O)N1CCC(/C(N)=C(\CCc2ccc(F)cc2)C(=O)Nc2nc3ncccc3[nH]2)CC1 |
8,763,216 | O=C(COc1ccccc1-c1ccccc1)Nc1cccc2cnccc12 |
25,097,004 | O=C(Nc1ccccc1N1CCC(O)CC1)c1csc(-c2cccs2)n1 |
96,578,325 | CC(C)c1cc(C(=O)N2CC(=O)N(c3ccc4cn[nH]c4c3)C[C@@H]2C)no1 |
45,841,962 | O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1 |
68,504,557 | c1ccc(CP2CCCCC2)cc1 |
160,608,900 | Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1 |
156,390,104 | C=C(C(=O)N(C)C)n1cnc2c(-c3cccnc3)nc(-c3ccc(C(F)(F)F)nc3)cc2c1=O |
121,464,879 | CC1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1 |
143,111,467 | CNC(C)C.Cc1cccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C=O)c1 |
41,753,799 | CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccs3)ccc21 |
142,731,431 | NCCCCCCNc1ccc([N+](=O)[O-])cc1C(=O)O |
122,628,453 | COc1cc2ncnc(Nc3ccc(Oc4ccccc4)c4c3CC=C4)c2cc1OC |
141,603,637 | CC1=C(S(=O)(=O)O)C(C2C(=O)c3ccccc3C2=O)(S(=O)(=O)O)Nc2ccccc21 |
58,227,499 | O=C(c1cnc(C#Cc2ccc(O)cc2)s1)N1CCCCC1 |
163,621,015 | OC1CCC2=C(CCC=C2)C1c1cc(Br)ccc1F |
88,185,337 | COC(C)OCOc1cc2ccc(/C=C/C(C)=C/C(=O)O)cc2cc1C12CC3CC(CC(C3)C1)C2 |
88,422,131 | C/C(=C1/CC(=O)OC1=O)c1cc(C)oc1C |
65,959,735 | C1CC(NC2CNC2)CCO1 |
145,532,711 | C=C.CC(C)(N)C(NC(=O)c1ccc(C#Cc2ccc(O)cc2)cc1)C(=O)NO |
139,320,396 | CC(C)C[C@@H]1CCN(C(C)O)C1 |
70,939,620 | CCC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(N3CCCC3)cc2)CC1 |
118,704,256 | CCOC(=O)c1ccnc(Br)c1C(F)(F)F |
164,778,754 | [C-]#[N+]c1cccc2c1oc1c(-c3cc(F)c(CC(C)C)c[n+]3C)c(C)ccc12 |
20,824,582 | Cc1csc2cc(NC(N)=O)ccc12 |
138,466,865 | N[C@@H](c1ccc(C(F)(F)F)c(F)c1)C1COC1 |
143,082,089 | C=CN1CCCC1.CC |
157,774,256 | CC.CC1CC1.CC1CC1 |
92,348,236 | Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)Cn2cc3c(n2)CC[C@H](C)C3)CC1 |
140,556,099 | CC(=O)CC(c1ccccc1)c1c(OO)oc2ccc3c(c2c1=O)OS(=O)(=O)O3 |
2,108,943 | COc1ccccc1NS(=O)(=O)c1cc(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)ccc1C |
155,628,191 | [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1 |
170,248,839 | CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(SC)C(C)C)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1 |
13,840,311 | CC(C)C(=O)CCC1CCC(=O)C1 |
46,146,546 | COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
143,477,069 | CCCN(CC)CC(C)OC |
949,918 | CS(=O)(=O)N1CCS[C@@H]1c1ccc(Cl)cc1 |
95,110,432 | CCn1c([C@H]2CCN(Cc3sccc3C)C2)nc2cccnc21 |
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