CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
132,045,786 | CNC(=O)[C@@]1(C)C[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O |
118,779,224 | Cc1nnc(CN2Cc3cnn(Cc4ccc(F)cc4)c3C2)s1 |
132,146,040 | O=C(/C=C/c1ccc(F)cc1)[C@H]1[C@H](c2ccc(F)cc2)[C@H]2CSCN2[C@]12C(=O)Nc1cc(Cl)ccc12 |
126,285,268 | COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc([N+](=O)[O-])c2OCc2ccc(F)cc2)cc1C(C)C |
69,670,459 | COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(F)F)cc2)cc1 |
163,256,328 | Cc1ncccc1-c1nc(-c2ccc(C(F)(F)F)nc2)cc2c(=O)n(CCO)cnc12 |
145,312,233 | [H]/N=C(\CC1CCOCC1)C(=O)c1nc2c(N3CC(CCC4CCCOCC4)c4ccccc43)ccnc2s1 |
67,253,376 | CS(=O)(=O)NCc1cccc(Nc2cc(-c3ccccc3OC(F)(F)F)ncn2)c1 |
17,490,867 | COc1cc(C(=O)Nc2ccccc2N2CCCC2=O)cc(OC)c1Br |
168,379,884 | CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1N3c1nc(-c2ccccc2)cc(-c2ccccc2)n1.CC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21.c1ccc(-c2cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4ccc4c3oc3ccccc34)nc(-c3ccccc3)n2)cc1 |
60,098,497 | O=C(NC12C[C@H]3C[C@@H]4C[C@@H](C1)C42C3)c1ccc2nc(-c3ccc(NC(=O)C4CC5CCC4C5)cc3)[nH]c2c1 |
66,667,314 | CC(C)Oc1ncc(Oc2cc(F)c(C(=O)O)cc2F)cc1Cl |
22,867,202 | CCN1CCN(CCC(=O)N2CC[C@@H](NC(=O)c3cc(Cl)c(N)c4c3OC(C)(C)C4)[C@@H](OC)C2)C1=O |
168,767,795 | c1ccc(-c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccc(-c9cccc%10oc%11c(-c%12ccc%13c(c%12)c%12ccccc%12n%13-c%12ccccc%12)cccc%11c9%10)cc8c67)n5)ccc4c3c2)cc1 |
43,038,031 | Cc1nc(Sc2nc3ccccc3s2)sc1CC(N)=O |
53,479,917 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
117,886,258 | O=C(NC1CCOCC1)c1cccc(C2CC2NC2CCC2)c1 |
155,346,219 | O=C(O)Cc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1 |
124,309,606 | CC(C)CNC(=O)CSC1=C(C#N)[C@H](c2ccccc2)CC(=O)N1 |
136,468,988 | Nc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCC(C5CCCCC5)CC4)cc3)c3ccccc3)c2c1 |
57,529,077 | CCc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1 |
59,075,486 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)c2ccccc2)cc1 |
170,977,229 | O=C(Nc1ccccc1SN1CCCC1)c1cccc(C(F)(F)F)c1 |
168,072,211 | CN1C[C@H]2C[C@@H]1CN2C(=O)n1ccnc1 |
170,128,444 | CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)C(F)(F)F)cc1 |
67,679,638 | CC1(C)CC(NC(=O)c2ccc([S+]([O-])c3ccccc3)cc2)CC(C)(C)N1 |
54,155,774 | S=C(OCc1ccccc1)SC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1Cl |
157,117,055 | CCCCCCCCCCCCCCCCCC1N=CNC1CCCCCCCCCCCCCCCCC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pb+2] |
150,387,754 | C[C@@H](N[S@@+]([O-])C(C)(C)C)c1ccc(Oc2ccccc2)cc1 |
16,330,213 | COc1ccc(CCNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 |
3,228,239 | COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC |
169,907,577 | COc1ncc(F)cc1[C@H](C)n1ncc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c1F |
129,305,545 | C1=CCC([C@]2(c3ccccc3)C3=C(C=CCC3)C3=CC=C(N(c4ccccc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)C=CC32)C=C1 |
11,846,693 | CCCc1nc2cc(Cl)c(Cl)cc2n1C |
24,696,514 | N#Cc1c[nH]c2c(F)cc(Br)cc2c1=O |
59,680,342 | COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)n2)cc1OC |
142,485,423 | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C)c3OB2O)[C@H](C)O)C(=O)C1=O |
155,010,236 | CCOc1cc2nc([C@@H]3CC4(COC)CC3C4)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1 |
56,737,926 | Cc1ccc(C)c(-n2ccc3c(nnc4ncnn43)c2=O)c1 |
156,903,670 | COc1ccc2nc(C(=O)C=CC=Cc3ccc(N(C)C)cc3)ccc2c1 |
163,660,251 | CC(OC(=O)CCCCC(=O)OC(C)C1CCCCC1)C1CCCCC1.CC1(OC(=O)CCCCC(=O)OC2(C)CCCCC2)CCCCC1 |
58,682,601 | CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCN)[C@H]1[C@H]2C |
100,036,600 | Cc1ccccc1[C@H]1CCN(C(=O)/C=C/c2ccccc2)CCS1 |
160,594,636 | O=C(CCc1cccc(OP(=O)(O)O)c1)c1ccc(O)cc1.O=C(O)Cc1ccc(C(=O)CCc2cccc(OP(=O)(O)Oc3cccc(CCC(=O)c4ccc(CC(=O)O)cc4)c3)c2)cc1 |
142,875,483 | COc1cc(CN2Sc3c(OC)cc(OCC4CC(C)C4)cc3OC2=O)ccc1OCc1ccccc1 |
169,690,488 | Cc1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC1 |
118,557,705 | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)CN(c3ncccn3)C[C@H]2C)CN1 |
166,027,360 | O=c1[nH]ccc2c1ncn2Cc1ccc(OB(O)c2ccccc2)cc1 |
94,871,438 | CCc1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)cc1 |
21,897,700 | Cc1nn2c(OC3CCN(C(=O)O)CC3)ccnc2c1-c1ccc(S(C)(=O)=O)cc1F |
167,161,037 | Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(-c4ccc(Cl)cc4)no3)cc2)cn1 |
139,968,939 | CCNCC(COC)(C1CCCCC1)C(C)(C)C |
163,413,904 | O=C(O)c1cc(C/N=N/c2ccc(C3=CC(S)SS3)cc2)ccc1O |
158,152,093 | C/C(=N/NC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1)c1csc(-c2ccc(Br)cc2)c1O.C/C(=N/NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(Br)cc2)c1O.CC(=O)Oc1c(/C(C)=N\NC(=O)c2ccc(C(=O)O)c([N+](=O)[O-])c2)csc1-c1ccc(C(C)(C)C)cc1.CC(=O)Oc1c(/C(C)=N\NC(=O)c2ccc(C(=O)O)c([N+](=O)[O-])c2)csc1-c1ccc(Cl)c(Cl)c1.CC(=O)Oc1c(/C(C)=N\NC(=S)Nc2ccc(C(=... |
145,561,852 | COB(O)CNSCc1ccc(C(=O)OC)cc1 |
141,995,934 | CCOc1c(N)c(OC(=O)C(C)O)c2nc3ccccc3cc2c1N |
139,747,739 | CCCN(CCC(=O)N1C(=O)C(CC)(CC)C1OCC(=O)OC(C)(C)C)C(=O)C(c1ccccc1)c1ccccc1 |
156,950,756 | CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
59,243,097 | O=Cc1cc(O)cc(OCc2ccccc2F)c1 |
145,104,839 | c1ccc(C2CCCN(c3cccc(-c4csc(NC5=NCCCN5)n4)n3)C2)cc1 |
24,479,454 | COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)cc1OC |
22,000,591 | N#C/C(=C/c1cc(O)c(O)c(Br)c1)S(=O)(=O)c1ccsc1 |
118,742,832 | O=C(c1ccoc1)N1CCCC2(CCC(=O)N2Cc2ccncc2)C1 |
164,897,856 | Cc1cc(C2=NOC(c3cc(F)c(F)c(F)c3)(C(F)(F)F)C2)cnc1C(N)=O |
145,250,243 | CC(C)CCOC(C)(C)CNC(=O)C(C)(C)CC(C)C |
21,416,072 | CCOCCN1CCN=C(c2ccccc2)c2cc(Cl)ccc21 |
40,168,895 | CSc1ccccc1C(=O)N[C@@H](C)Cc1ccccc1Cl |
2,121,897 | O=C(NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1Cl |
88,791,960 | CC(C)c1cccc2ccccc12.O=C(O)CC(C(=O)O)S(=O)(=O)O |
58,831,081 | C[N+](C)(c1cccc(-c2ccccn2)c1)c1cccc(-c2ccccc2)n1.[Pt+2] |
141,609,640 | CCCCCCOC(=O)c1ccc(CCCCCC)c(CC)c1C(=O)c1ccc(N(CC)CC)cc1O |
136,463,591 | CCCOC(=O)C(/C=N/c1cc(Cl)cc(C(=O)OC(C)C)c1Cl)=C(/C)O |
66,951,158 | CCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)C(=O)OC |
21,185,505 | Cc1c(O[Si](C)(C)C(C)(C)C)c(=O)c1=O |
156,370,600 | [H]/N=C(NC(=O)C(=O)O)/C(/C=N/C)=C/NCC1CC1 |
161,479,710 | O=C(O)N1CCN(C(=O)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)CC1 |
423,416 | COc1cc2c(cc1OC)C(CCN)=NCC2 |
168,278,994 | O=C1c2cccc3c(N/N=C/c4ccc(O)c(O)c4O)ccc(c23)C(=O)N1C(CO)CO |
146,195,493 | O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC6(CCC6)CC5)cc4)c3C2=O)C(=O)N1 |
144,962,959 | CN(CCc1ccccn1)C1CCN(I)CC1 |
142,397,340 | c1ccc2c(c1)-c1cc3ccccc3cc1-n1c(cc3ccccc31)N2c1ccc(-n2c3ccccc3c3ccccc32)cc1 |
18,336,205 | CCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)CCCC1 |
68,806,655 | COc1cc(-c2cc3ccc(C)cc3cn2)cc(OC)c1OC |
160,875,443 | CC1CC(CC2CC(C)C(N)C(C)C2)CC(C)C1N.CC1CC(CC2CCC(N)C(C)C2)CCC1N.CC1CC(N)CCC1N.NC1CCC(CC2CCC(N)CC2)CC1.NC1CCC(N)C(F)C1.NCCCCCCCCN.NCCCCN |
58,821,825 | COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CNS(=O)(=O)c1ccccc1)C(C)C)C(C)(C)C)C2(C)C |
89,764,035 | O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(S(=O)(=O)C2CCCCC2)cc1)OC1CCCCC1 |
126,524,850 | CN(C)CCN(C(=O)OC(C)(C)C)c1cc(F)cc(-c2cccc3c2ccn3C(=O)OC(C)(C)C)c1 |
118,218,494 | CCc1nc2c(n1C)-c1ccccc1C(=O)C2=O |
155,158,432 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5c(-c6ccccc6)n6nc(-c7ccccc7)c(-c7ccccc7)c6c6ccccc56)cc4)c3)n2)cc1 |
18,788,018 | O=C1C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O |
58,578,744 | CC(C)n1c(=O)nc(Nc2cccc(OC(F)F)c2)n(Cc2ccc(Cl)nc2)c1=O |
155,259,412 | C=Nc1cncc(C2CC2)c1/C(C)=N/Cc1ccnc2[nH]c(C(F)(F)F)cc12 |
163,717,148 | c1ccc(-c2cccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1 |
1,257,718 | O=C1C[C@H](c2ccccc2OCc2ccccc2)c2cc3c(cc2N1)OCO3 |
142,245,148 | CC.Cc1cc2c(cc1-c1cc(/C=C(/C=O)SN=O)ccc1OC(F)(F)F)C(C)(C)CCC2C |
10,439,855 | CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncc(CO)n1C |
153,750,380 | O=C=NC(C(=O)O)c1ccc(O)cc1 |
142,338,889 | CC(C)(C)OC(=O)NCC(CO)(CCOCc1ccccc1)CCOCc1ccccc1 |
5,741,341 | COc1ccc2nc(/C(C#N)=C\c3ccc(Cl)s3)[nH]c2c1 |
134,381,634 | OC(c1c(C2CC2)ccn2cncc12)C1CCN(c2ccccn2)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.