CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
161,767,146 | CCOC(=O)CCC(=O)Cc1ccc(Cl)cc1Nc1ncnc2cc(OC)c(OC(C)=O)cc12 |
143,182,360 | CCCCCCCN1CCc2ccccc2C1.Cc1cccc(S(C)(=O)=O)c1.[H][H].[H][H] |
30,886,561 | O=[N+]([O-])c1cccnc1N1CCC[C@H](c2nnc3n2CCCCC3)C1 |
28,630,581 | Cc1cc(C)c(OCC(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c(Br)c1 |
67,417,464 | CCCC1CC(=O)C2=C(C1)NC(C)=C(C#N)C2c1cc(Br)c(NCc2ccccc2N)c(OCC)c1 |
66,746,417 | CCOC(=O)[C@H]1CNCC[C@H]1NC(=O)OCc1ccccc1 |
87,151,233 | CC[C@](C)(NC(=O)OC)C(=O)O |
134,193,845 | C=CC(=O)OCc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CO3)cc2)ccc1CCCO |
141,872,852 | O=C(O)c1ccc(N2CCO2)c(Br)c1 |
126,560,463 | CC(=O)NCCCN1CCN(C(=O)CCCCCNC(=O)OC(C)(C)C)CC1 |
75,305,828 | COC(=O)c1cccc(NC(=O)CC2NC(=O)CC(N3CCOCC3)N2)c1 |
23,405,912 | C=C(O)C1CCC(CNc2nc(-c3cccc(O)c3)c(Cc3ccccc3OC)s2)CC1 |
168,070,362 | CCCOC(=O)COCCOCCOCCN |
9,819,237 | COc1ccc(C(=O)CC(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1 |
88,851,134 | CCCCO/N=[N+](/[O-])N1CCC(CO)CC1 |
348,131 | O=C(O)c1ccc(=O)[nH]c1C(=O)O |
70,629,227 | O=c1nccc[nH]1.c1cocn1 |
154,370,170 | Cc1cc(I)ccc1Nc1cc2oc(F)nc2cc1C(=O)NO |
94,434,651 | CC(C)S(=O)(=O)[C@H](C)C(=O)OCC(=O)NC1CCCCCC1 |
91,088,608 | CC(=O)N1CC2[C@H](CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2C)C1.Cc1cc(F)ccc1[C@H]1C2CN(C(=O)C(C)(C)C)C[C@H]2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)N(C)C(=O)N2CC[C@@H]3CN(C(=O)[C@@H](C)O)CC3[C@@H]2c2ccc(F)cc2C)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)N(C)C(=O)N2CC[C@@H]3CN(C(=O)[C... |
136,871,588 | Cc1[nH]nc2c1[C@H](c1ccc(F)cc1)SCC(=O)N2 |
142,714,734 | CC(C)c1nn(-c2ccc(F)c(Cl)c2)c(=O)cc1-c1ccccc1 |
144,058,647 | CC.CC.CCC.CCCCCC.CCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(CC(C)(C)N(OC(C)=O)C(C)(CC)C2C)OC1 |
124,372,661 | CNC(=O)c1cnc([C@H]2CCN(C(=O)CCS(=O)(=O)c3ccc(F)cc3)C2)nc1C |
145,482,642 | CCC.CCOC(=O)c1ccc(C2=Nc3cc(C(=O)NNC(=O)Cc4ccccc4)ccc3Sc3ccccc32)cc1 |
44,667,258 | CN(CCc1cc2c(cc1/C=C1/C(=O)NC(=O)N(Cc3ccc(F)cc3)C1=O)OCO2)C(=O)c1ccccc1 |
95,567,254 | CCO[C@]1(C#N)C=CC(/N=C/c2ccccc2)=CC1 |
136,348,684 | O=c1[nH]cnc2c1nc(-c1ccc(Cl)cc1)n2CC1CC1 |
19,754,099 | NC1C=C(O)C2=CN(/C=C/c3cc(Cl)cc(Cl)c3)C=CC2=N1 |
97,184,732 | CS[C@H]1CNC[C@H]1N1CCCC1 |
87,522,367 | CC(C)(O)CCN(CCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21)S(C)(=O)=O |
139,680,594 | CCCCCCN1c2ccccc2Sc2c(OCCC(C)C)c(C#N)c(C#N)c(OCC(CC)N(CC)CC)c21 |
124,856,271 | O=C(N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1)C1(c2ccccc2)CC1 |
21,041,946 | CC1=CC(C(C)(C)C)=CC1C(C)(C)C1c2ccccc2-c2ccccc21 |
95,207,311 | CNCCCNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1 |
142,698,201 | C=C(Oc1nc2ccccc2nc1C#Cc1ccccc1)N(C)C |
1,568,992 | CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CC[C@H](C)C2 |
134,179,478 | C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C(=O)Cn4cc5ccncc5n4)CC[C@@H]32)C1 |
13,111,488 | COC(=O)c1ccc(C2=NOCC2)cc1 |
126,652,539 | c1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1 |
123,970,878 | Cc1cccc(C)c1-c1cc2c(cc3c4ccccc4c4cccc2c43)c2cc3c(cc12)c1cccc2cccc3c21 |
19,962,914 | CC(=O)OCCCSCC(=O)NC/C=C/COc1cc(CN2CCCCC2)ccn1 |
1,091,594 | O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(F)cc1 |
45,838,524 | CC(=O)c1ccc(OCCOc2ccccc2Cl)cc1 |
124,738,958 | CC(C)[C@H](NC(=O)CCc1nc2c(=O)[nH]c(=O)n(C)c2[nH]c1=O)C(=O)O |
125,109,331 | CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 |
60,041,761 | Cc1cc(C(C)C)ccc1SC(F)(F)F |
156,958,766 | CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC |
135,291,736 | CC(C)c1ccc2c(c1)N(C)NC2 |
118,917,864 | CC[C@@H](CNc1ccc(Cl)cn1)N(C)C(=O)c1cc(C(F)(F)F)ccc1-n1nccn1 |
153,382,326 | Nc1c(S(=O)(=O)O)cc(/N=N/c2c(Br)cc(-c3cc(Br)c(/N=N/c4cc(S(=O)(=O)O)c(N)c5ccccc45)c(Br)c3)cc2Br)c2ccccc12 |
18,598,645 | CC(C)(C)OC(=O)CC[C@H](NC(CC(=O)c1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C |
154,225,541 | Nc1ccc2sc(S(=O)(=O)O)nc2c1-c1ccccc1 |
40,784,239 | COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 |
141,530,402 | CSCCCSOC(C)=O |
66,636,481 | NC(=O)[C@H]1CN2CCC1CC2 |
44,242,570 | CC(C)[C@H](NC(=O)c1nc2ccccc2[nH]c1=O)C(=O)N1CCC(Oc2ccc(Cl)cn2)CC1 |
143,185,172 | C=C(/C=c1\c(=C)c(C#N)c(-c2cccc(NC)c2)n1CCC)OC.O=Cc1ccco1 |
165,053,071 | C=C(C)C1CC=C(CN(C/C=C/c2ccccc2)C(C)(C)C)CC1.C=C(C)C1CC=C(CN(C2CC3CCC2(C)C3(C)C)C(C)(C)C)CC1.CC(C)(C)N(C/C=C/c1ccccc1)C1CC2CCC1(C)C2(C)C.CC(C)=CCC/C(C)=C/CN(C/C=C/c1ccccc1)C(C)(C)C.CC(C)=CCC/C(C)=C/CN(C1CC2CCC1(C)C2(C)C)C(C)(C)C |
95,712,322 | Cc1[nH][nH]c(=O)c1CC(=O)N[C@@H]1CCCN(CCCc2ccccc2)C1 |
170,693,253 | Cn1cc(COc2ccc(Cl)cn2)cn1 |
999,780 | COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C/c1cc(C)n(-c2ccccc2)c1C |
93,622,823 | O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1 |
117,621,953 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2cc(OO)c(C)c(C)c2O1 |
68,239,007 | CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(C(C)O)c(OC)c6OC)cc5)cc4)cc3)cc2)c(OC)c1OC |
70,116,911 | C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1c1cccc(S(C)(=O)=O)c1.Cc1cccc([C@H]2CCN(Cc3ccccc3)C[C@H]2C)c1S |
91,885,919 | Cc1ccc(C[n+]2cn(CCc3ccccc3)c3ccccc32)cc1 |
168,790,712 | c1ccc(-c2ccccc2-c2c(-c3ccccc3)cccc2N(c2cccc(-c3cccc4c3oc3ccccc34)c2)c2ccc3ccccc3c2)cc1 |
95,174,631 | O=C(CSc1ncn[nH]1)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1 |
164,717,260 | Cc1[c-]c2c(nc1)oc(=O)c1cc(CCc3cc(CCc4cnc5c(c4)c(=O)oc4ncc(C)[c-]c45)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc(-c5ccccc5)cc4)c3)cnc12.[Ir+3] |
68,246,673 | CCN(CC)CCN1CCOC(I)C1 |
166,144,250 | CCN(C[C@@H]1CCN([C@H](C(=O)N[C@H]2C[C@H]3CN(CCO3)c3ccc4c(c3)c(c(-c3cc(N5CCN(C)CC5)cnc3[C@H](C)O)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2CCCC2)C1)C(=O)OC(C)(C)C |
70,635,379 | CC#CCC(O)(C(CCO)c1ccccc1)C(CC=CO)C1CCCCC1 |
40,470,516 | Clc1ccc(N2N=C(/C=C/c3ccccc3)C[C@H]2c2ccccc2)cc1 |
8,490 | O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1 |
89,601,386 | C[C@H](CN(C)C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cn1 |
95,157,897 | COc1cc([C@H](C)NC(=O)NCCNC(=O)[C@@H](C)Cl)ccc1OC(C)C |
16,930,145 | Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)C4CCCC4)cc3C2)cc1 |
18,610,809 | Cn1c(-c2ccc(F)cc2)c/c(=N\c2ccccc2)n(C)c1=O |
2,821,012 | Cc1ccc(S(=O)(=O)CCSc2sc(C#N)c3c2C(=O)CC(C)(C)C3)cc1 |
70,024,294 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC |
135,810,762 | COc1ccc(Cc2nn3c(SCC(=O)Nc4ccc(F)cc4)nnc3[nH]c2=O)cc1 |
91,782,072 | CCO[C@H]1CN(Cc2cc(C(F)(F)F)ccc2F)C[C@@H]1O |
24,556,912 | CN(C)S(=O)(=O)c1ccc(OCCn2cnc3sc4c(c3c2=O)CCC4)cc1 |
46,369,941 | COc1ccc(CCNC(=O)CCCn2c(SCC(=O)c3ccc(Cl)cc3)nc3cc4c(cc3c2=O)OCO4)cc1OC |
163,760,584 | [H]/N=c1/c[n+](C(CCSC)C(=O)NC2CC(C)(C)N(O)C(C)(C)C2)[n-]o1 |
153,958,724 | CC(C#N)(Cn1nc2c(Br)cc(Cl)c(Br)c2n1)c1cc(OC(F)(F)F)ccc1C(N)=O |
28,307,900 | Fc1ccccc1CNc1ccccc1OC[C@H]1CCCO1 |
1,127,567 | CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1cc(OC)c(OC)c(OC)c1)C[C@H]2C(F)(F)F |
4,566,322 | CCn1c(Oc2ccc(C(C)(C)C)cc2)nc2c1c(=O)n(C)c(=O)n2C |
88,721,318 | CC(OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@@H](NC(=O)Cc3csc(N)n3)C(=O)N12)OC(=O)C1CCCC1 |
38,021,813 | Cc1nc2ncc3c(=O)n(-c4cccc(F)c4)ccc3n2n1 |
99,910,721 | CC(C)(C)[Si](C)(C)O[C@@H](CNS(=O)(=O)c1ccccc1)B(O)O |
69,723,428 | CCC(CC)c1sc(C(=O)OC)c(C)c1-c1ccc(OCC(O)C(C)(C)C)c(C)c1 |
69,797,744 | Cc1nc2ccc(O)cc2n1Cc1ncc(C(F)(F)F)cc1Cl |
170,106,166 | C=CC(=O)N1Cc2cc(-c3nc(-c4cn(C)cn4)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)(C)O)nn2[C@@H](C)C1 |
117,742,345 | CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](N)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 |
156,112,427 | CCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)N(C=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 |
156,956,316 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
92,614,378 | Cc1nc(N2CCCC2)sc1C(=O)NC[C@H](c1cccc(Cl)c1)N(C)C |
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