CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
99,856,105 | CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCc1nnc(-c2ccsc2)o1 |
130,284,598 | CCC(CC=O)CCOC |
7,185,124 | O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCC1)c1sccc12 |
69,560,252 | CC1(C(N)C(=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC(=O)O)n3)[nH]2)OC1 |
59,882,632 | CC(=O)CC1CCSS1 |
101,021,906 | CC(=O)c1ccc(OC(C)OCC(C)C)cc1 |
143,906,910 | C=Cc1c(NS(=O)(=O)c2ccc(O)cc2)cc(Sc2ncn[nH]2)c(O)c1C=C |
144,292,849 | COC(=O)CC[C@@H](c1cccc(Cl)c1)C(NCC1CC1)C(=O)Nc1cccc(Cl)c1 |
60,039,649 | COc1cccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4cccc(OC)c4)ccc2n3-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)c1 |
70,430,695 | C[C@H](NC(=O)C1CCC1C(=O)OC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O |
133,095,476 | N#Cc1c(-c2ccccc2)[nH]c2ncccc12 |
20,477,968 | CC(C(=O)OCC1CO1)=C(CC1CO1)CC1CO1 |
88,904,859 | CCC(CCC(=O)OC1(C)CCC2CCCCC2C1)Cc1cccc2cc3ccccc3cc12 |
44,340,198 | CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2 |
162,644,301 | CC(C)NC(c1ccccc1)c1oc(CO)cc(=O)c1O |
158,038,957 | Cc1csc(N(C)CC(N)=O)n1.O=C=O |
166,919,212 | CCCc1ccc(-c2ccc(N=O)cc2C(=O)C2CCC2)nc1 |
158,771,404 | Nc1ncc(CN2CCCC2=O)s1.O=C1CCCN1CO.O=C1CCCN1Cc1cncs1.O=CC(Cl)CN1CCCC1=O |
167,072,023 | Cc1nc(-c2sc(Cl)cc2CNSCCc2ccccc2)ccc1OC1CCCCC1 |
137,467,468 | C/C=C\C(=C/C)Sc1ccc2nc(NC(=O)OC)[nH]c2c1 |
153,353,448 | COC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1CC=C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C1CCCCC1)C(C)(C)C |
71,467,872 | C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2 |
91,899,759 | Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ncc23)cc1C#N |
25,069,016 | O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21 |
71,778,480 | CCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCCC2)nn1 |
118,620,866 | O=C(NCc1ccccn1)c1cn(CCCCc2cc3cc(C4(O)COC4)[nH]c3nn2)nn1 |
7,620,145 | O=C(NC[C@H]1CCCO1)c1cc2cccnc2n(Cc2ccccc2)c1=O |
25,883,721 | O=C(Cn1cnc(-c2ccccc2)cc1=O)NCc1cccnc1 |
156,795,358 | CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cnccn1 |
11,312,088 | O=C(c1ccc2ccccc2c1)c1cccc2ccccc12 |
89,164,985 | CCCCCCCCCC(C#N)CCCC |
90,399,637 | O=[P+](O)OCCCNCc1ccc(CCCCCCc2ccc(F)cc2)c(C(F)(F)F)c1 |
88,710,556 | C=C(C)C(=O)OCCC(COC(=O)C(=C)C)OC(=O)C(=C)C.C=C(C)C(=O)OCCCOC(=O)C(=C)C |
100,570,868 | CC(C)[C@@H](C)NC(=O)[C@@H](C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O |
90,800,494 | C#CCC.CCN=[N+]=[N-] |
140,786,584 | COc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(NC3CNC3)s1)C2 |
154,959,832 | CC1=C(C)C(=O)N(CC(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C)C1=O |
66,862,776 | Cc1cnc(N2CCC(NC(=O)C#Cc3ccccn3)C2)s1 |
59,257,926 | Fc1cc(I)ccc1Oc1ccc2c(c1)CCN(C1CCC1)CC2 |
160,288,618 | CC.CC.CC.CC.CC.CC.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)C1=CCN(C(C)(C)C)CC1.CC(C)C1CCN(C(C)(C)C)CC1.CC(C)C1CN(C(C)(C)C)C1.CC(C)N1CC(C(C)(C)C)C1.CC(C)N1CCN(C(C)(C)C)CC1 |
155,133,274 | C1=C=C(c2cc3ccccc3cc2N(C2=CC=CCC2)c2ccc(-c3ccccc3)cc2)C=CC=1 |
2,796,211 | CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)c1 |
86,615,241 | CNc1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(OCC(O)C(F)(F)F)cc1 |
20,042,292 | CSC1NC2NC3CC(=O)NCC3CN2N1 |
140,438,922 | N#C[C@H](O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1 |
24,238,025 | O=C(OCc1cnn(-c2ccccc2)c1)c1cc(=O)c2cc(Cl)ccc2o1 |
143,245,252 | C=Cc1cn(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1SC.CC |
146,889,188 | O=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc(C4CC4)nc3)n1)CC2 |
86,214,966 | O=S(=O)(Cc1ccccc1F)c1ncc(Cl)s1 |
160,115,306 | C.C.C=CC1C[C@]1(N)C(=O)OCC.C=CC1C[C@]1(NC(=O)C1CCCC1)C(=O)OCC.C=CCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCC[C@H](C)C(=O)O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C1CCCC1 |
100,186,673 | COc1ccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NC(C)(C)C)cc1 |
93,012,615 | CCN(CC)CCC[C@@H](C)NC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1cn(C)c2ccccc12 |
146,548,987 | c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c(-c6ccccc6)cccc45)cc3)c3ccccc3n2)cc1 |
58,202,514 | CC(C)(C)OC(=O)CN=C1c2ccccc2-c2ccccc21 |
136,368,244 | C#C[C@]1(n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 |
124,844,701 | Cc1nc(C)n(CCNC(=O)[C@@H]2CCCCN2Cc2ccccc2)n1 |
100,162,680 | Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c(C)c1 |
124,688,260 | CNC[C@H]1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1 |
132,107,186 | CC1C(C)C2(C3C4C5CCC5C4C32)C2(C1C)C1C3C4CNC4C3C12 |
69,656,138 | NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 |
142,419,621 | C=CC(=O)Nc1ncnc2nc[nH]c12.OC1CCC(C(O)c2ccc(Cl)cc2)C1O |
167,002,769 | CC(I)NCC(O)CCl |
97,492,270 | Fc1cnc(N2CCC[C@]3(CN(Cc4cccnc4)CCO3)C2)nc1 |
89,445,862 | C#CC1CSP(=S)(SC)C1 |
147,843,877 | Fc1c(OC/C=C/C2CCC2)ccc(OCCCC2CC2)c1OC(F)(F)F |
100,000,913 | CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O |
166,546,353 | CC.CC(C)c1ccc(-c2ccccc2CN2CCC(F)(F)C2)s1 |
20,767,413 | c1ccc(-c2ccc(N3c4ccc(C5CCCCC5)cc4N(c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc43)cc2)cc1 |
51,064,826 | COc1ccc(-c2noc(CCc3nc(-c4ccc(F)cc4)no3)n2)cc1 |
140,858,994 | COc1ccc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)[C@@H](C)Oc2ccccc2)[C@@H]1c1ccccc1 |
140,226,093 | CCCCCCCCOc1ccc(C(=O)c2cc(O)cc(C(C)(C)C)c2O)cc1 |
141,281,199 | Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc([C@H]3C(=O)NCC3C(C)C)c2)cc1 |
170,340,780 | CN(C(=O)OC(C)(C)C)C12COC(c3cn4cc(-c5cc(F)c6nn(C)cc6c5)cc(F)c4n3)(C1)C2 |
67,414,963 | CCOc1ccc(C(=O)O)c2nc(Cc3cccs3)[nH]c12 |
163,984,340 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O |
68,491,102 | CC(C)C(N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 |
21,072,859 | O=C(CCl)c1cc(OCc2ccccc2)cc2[nH]c(=O)ccc12 |
164,523,371 | CC(c1ccccc1CN[C@H](C(=O)OC(C)(C)C)c1cc2cc([N+](=O)[O-])ccc2[nH]1)S(=O)(=O)O |
144,306,015 | [H]/N=C/c1c(NCCN2CCOCC2)cccc1NC1=NC(NC2CCCCC2N)=C(F)CC1C(N)=O |
162,179,210 | Cc1cc(F)c(C#Cc2ccc(C(=O)Cc3cc(F)c(F)c(F)c3)cc2)c(F)c1 |
155,569,424 | Cc1ccc(-c2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1 |
22,616,173 | CCSc1ccccc1-c1ccc(C(=O)O)cc1 |
169,913,400 | CC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCC(=O)O |
15,020,237 | CC(C)c1ccc2c(CCCCN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1 |
87,472,707 | OC1CCC(C(F)(F)F)(C(F)(F)F)CC1 |
160,251,994 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1OCC[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
90,724,088 | CC(C)(C)c1cc(C(O)Br)cc(C(C)(C)C)c1 |
155,227,455 | CCCCCCCCCCCCCC(O)N=C=O |
46,070,185 | Cc1ccc(N2CCCN(Cc3ccc(F)cc3)C2=O)c(NC(=O)CC(C)(C)C)c1 |
11,588,601 | CC1CCC(c2c(-c3ncncc3Cl)c(Cl)nc3ncnn23)CC1 |
146,647,980 | c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4nc(-c5ccccc5)c5oc6cc7ccccc7cc6c5n4)cc3)c2)cc1 |
66,568,802 | CSc1nccnc1CN(C(=O)CCl)C1CC1 |
69,924,756 | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)N[S+]([O-])C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn[nH]5)C(=O)N4C3)cc(OC(C)C)nc2c1C |
140,463,610 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
161,498,147 | C.O=C(COC1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
129,459,251 | COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCN3CCCCC3)CCCO2)cc1 |
157,392,816 | OCCOC(COCc1ccccc1)COCc1ccccc1.c1ccc(COCC(COCc2ccccc2)OCCOC2CCCCO2)cc1 |
142,502,653 | COC(=O)c1cnc(CN(C)C(=O)OC(C)(C)C)c(NC(=O)Oc2ccccc2)c1 |
121,389,701 | CCO[C@@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC(C4)O5)cc32)C1 |
70,730,345 | CN(C)C(=O)CN1CCN(Cc2cscn2)[C@H]2CS(=O)(=O)C[C@H]21 |
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