CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
475,447 | C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O |
18,542,009 | CCCCCCCCCCCC(CCC(C)c1ccc(O)cc1)c1ccccc1O |
42,242,135 | Cc1c([C@@H](C)NC2CSCCSC2)cnn1-c1ccccc1 |
165,042,754 | CC(C)n1nc(-c2ccc(CC(=O)Cc3cc(-c4ccccc4)n[nH]3)c(F)c2)c(C(N)=O)c1N |
167,248,667 | Cc1cc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12 |
70,251,939 | C/C=C(\C)c1nn(C)cc1Sc1ccc(Cl)cc1 |
127,044,870 | O=C1c2ccccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(I)cc1F |
144,142,446 | CC/C=C\c1c(-c2ccc3ccccc3c2)cc2c(c1N)C=C(c1ccc3ccccc3c1)/C(=C/C=C(/C)N)C2 |
125,472,445 | O=C(c1ccc(Cl)c2nc(-c3ccccc3)ccc12)C(Br)Br |
163,423,656 | CC1(C)c2ccccc2-c2ccc(-c3nc(I)nc(C4C=CC=C5C=CC=CC54)n3)cc21 |
166,646,321 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)C[C@@H]3OC1C[C@H](NC(=O)OC2/C=C\CCCCC2)[C@H](O)[C@H](C)O1 |
17,484,947 | Cc1cc(C)cc(-n2ccn(CN3CCOCC3)c2=S)c1 |
70,968,022 | Cc1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)ccc2[nH]c(CNCC(C)(C)O)cc12 |
121,313,657 | Cc1ccc(C(=O)C(CCF)S(=O)(=O)O)cc1 |
17,421,635 | CCSc1nnc(NC(=O)CSc2nncn2C2CC2)s1 |
125,529,444 | C[C@@H](CC(=O)c1ccccc1)NS(=O)(=O)c1c[nH]c2ncccc12 |
10,165,504 | COc1ccc(NC(=O)Oc2c(OC)cc([C@@H]3c4cc5c(cc4C[C@H]4COC(=O)[C@@H]43)OCO5)cc2OC)cc1 |
21,950,867 | CCCCPC(=O)c1c(C)cc(C(C)(C)C)cc1C |
89,356,000 | C=C(C)Cc1csc(C2(NCC(O)C(N)Cc3cc(F)cc(F)c3)CC2)n1 |
53,302,529 | CNC(=O)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)c1 |
158,390,532 | NCCCCC1=Cc2cccc3cccc(c23)C1=O.NCCN(CCN)CC1=Cc2cccc3cccc(c23)C1=O.NCCNCCCCC1=Cc2cccc3cccc(c23)C1=O.NCCNCCNCCCCC1=Cc2cccc3cccc(c23)C1=O.NCCNCCNCCNCCCCC1=Cc2cccc3cccc(c23)C1=O.NCC[N+](CCN)(CCN)CC1=Cc2cccc3cccc(c23)C1=O |
71,166,819 | CCn1cc(-c2ccnc(NCCC3CCCN3C)n2)c(-c2cc(O)cc(Cl)c2)n1 |
163,855,264 | C=C(C)N(OCC)[IH]C |
5,903,205 | COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)C1c1cccnc1 |
87,969,808 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)([As])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
2,896,910 | S=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1 |
68,392,338 | O=C1NN=C(CN2CCCC2)C2CNc3cccc1c32 |
76,964,486 | CC(=O)Oc1ccc2c(=O)c(-c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)coc2c1 |
18,537,509 | [C-]#[N+]/C(=C\c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 |
67,857,972 | O=S(=O)(C1C=CC(O)(c2ccccc2F)C=C1)C1C=CC(O)(c2ccccc2F)C=C1 |
85,668,724 | COc1c([N+](=O)[O-])ccc2c(Cl)ccnc12 |
58,362,003 | OC1C[C@H]2C(C[C@@H](OC3CCCCO3)[C@@H]2CC[C@H](CCc2ccccc2)OC2CCCCO2)O1 |
119,072,627 | COc1cc(C(=O)N2[C@@H]3CC[C@H]2CC(OC)C3)ccc1OCCN |
118,039,346 | CC(C)(C)OC(=O)Nc1ccccc1CCC(=O)c1nccn1-c1ccc2ccccc2c1 |
27,396,784 | CC(=O)Nc1nc(CC(=O)NCc2cccnc2)cs1 |
19,896,041 | CCOCCOCCOc1cc(N2C(=O)C(C)=C(C)C2=O)c(F)cc1Br |
159,111,035 | C#Cc1ccc(COCC(COCc2ccc(C#C)cc2)(COCc2ccc(C#C)cc2)CC(=O)OC(C)(C)C)cc1.CC(=O)CCCC[Si](C)(C)O[Si](C)(C)CSc1ccc(CN=[N+]=[N-])cc1.CC(=O)CCCC[Si](C)(C)O[Si](C)(C)CSc1ncc(Cn2cc(-c3ccc(COCC(COCc4ccc(-c5cn(Cc6ccc(SC[Si](C)(C)O[Si](C)(C)CCCNC(C)=O)cc6)nn5)cc4)(COCc4ccc(-c5cn(Cc6cnc(SC[Si](C)(C)O[Si](C)(C)CCCNC(C)=O)nc6)nn5)cc4)C... |
73,844,796 | CC(=O)Nc1ccc(C=C2CCOC2=O)cc1 |
72,189,083 | CCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCC)c2oc(C(C)=O)cc12 |
69,097,400 | CC[C@@H](O)[C@@H](O)c1cccc(OCC2CCCCC2)c1 |
18,650,228 | CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@]1(CO)CI |
130,386,085 | COc1ccc(S(=O)(=O)NC(=O)c2ccc(N3C(=O)CSC3c3ccc(F)cc3)c(C)c2)cc1 |
20,332,348 | O=C1CCc2c(OCC(O)CN3CCCC3)ccc(OCCO)c2N1 |
162,773,985 | Cc1nn2c(C(C)C)c(C(=O)N3CCOC[C@H]3C)ccc2c1-c1c(F)cccc1F |
67,974,904 | O=C(O)c1cccc(F)c1B(O)O |
170,144,388 | CC1(C)C2=C(CCC=C2)c2c(-c3ccccc3N(c3ccccc3-c3cccc4oc5ccccc5c34)c3cccc4c3c3ccccc3n4-c3ccccc3)cccc21 |
122,648,560 | CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(S(=O)(=O)NCCCCl)cc3)nc2n1C)c1ncc(C(=O)NO)cn1 |
25,627,126 | Cc1cc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)no1 |
2,034,016 | COc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCO)ccc1OCCC(C)C |
100,491,694 | CCOc1ccc(-c2cnc(CCC(=O)NCc3ccccc3)o2)cc1 |
88,044,779 | Cc1ccc(NC(=S)Nc2ccc(N)cc2)cc1Cl |
11,596,562 | COc1cccc(C(=O)N2c3occc3C(N(C(C)=O)c3ccccc3)CC2C)c1 |
58,060,127 | Cc1cccc(/C=N/Cc2cc(N3CCOCC3)nc(OCCc3cccc[n+]3[O-])n2)c1 |
71,124,393 | O=c1ccc(-c2cc(F)cc(F)c2)nn1Cc1cccc(-c2noc(N3CCCCC3)n2)c1 |
141,529,482 | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCNCC2)nc2ccccc12 |
140,239,329 | Cc1cc(Cc2ccc(Oc3ccc(N=C=O)cc3)c(C)c2)ccc1Oc1ccc(N=C=O)cc1 |
2,080,955 | NNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 |
26,541,998 | CNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 |
11,771,503 | CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 |
2,209,610 | COCCNC(=O)c1ccccc1NC(=O)CSc1ccc(C)cc1 |
2,199,956 | Cc1ccc([N+](=O)[O-])c(OCCCSc2ncccn2)c1 |
71,794,914 | CC(C)C(=O)Nc1cc(N2CCCC2)ncn1 |
158,463,886 | CCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1F.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1F.CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1F.CCn1c(-c2ccc(N)c(F)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC(F)F)cc21.CCn1c(-c2ccc(NC(=O)OC(C)C)c(F)c2)c(C... |
134,553,172 | COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2CN2CCOCC2)nnc1-c1ccco1 |
95,711,025 | CC[C@H]1CN(C(=O)Cn2ccnc2)CCC(=O)N1Cc1ccccc1 |
143,209,636 | CC.COc1ccc(C)nc1Br |
67,088,858 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)c(OC)nn3Cc2ccc(OC)cc2)c1F |
66,912,159 | CCCOc1cc(CN2CCC(Nc3nc4ccncc4o3)CC2)ccc1OC |
17,436,648 | Cc1c(C(=O)Cn2cnc3sccc3c2=O)sc2ccccc12 |
11,385,788 | Cc1cc(C(C)(C)C)c(O)c(C)c1CN1CCN(Cc2c(C)cc(C(C)(C)C)c(O)c2C)CC1 |
134,791,415 | O=C1NC2(Cc3ccccc31)CN(C(=O)C1CCCCC1)C2 |
69,363,631 | COC(=O)Oc1cc2ccc(F)cc2s1 |
122,448,241 | CC1CCCC(C(=O)I)C1 |
170,169 | ClCc1cnccn1 |
87,683,353 | O=P(O)(O)CCCCCCCCCCCCCNC(=S)S |
68,411,795 | COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)Cc2ccccc2)c1 |
67,662,515 | COc1ccc2c(c1)SCC1(CCCCC1)N=C2c1ccccc1 |
131,769,073 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
89,568,089 | NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F |
137,056,153 | c1cc(-c2ccoc2)c2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCCC6)c5)cc34)nc2n1 |
77,567,659 | CCOC(=O)Cc1cccc(Sc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3F)cc2)c1 |
129,111,851 | C=C1/C=C\C=C/Cc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)sc3ccccc34)ccc2S1 |
89,027,185 | CCC(C)(C)CNCCCN |
135,313,682 | CCOC(=O)c1cn2c(cc1=O)-c1cc(C3=CCCC3)c(OCC3CC3)cc1CC21CCC1 |
149,422,129 | C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCOCC(=O)O)cc2F)N1CC(C)(C)F |
118,235,229 | NCCCC[C@H](N)C(=O)Nc1ccc(C(=O)ONC(=O)Cc2cccc(CCCCc3ccccc3)c2)cc1 |
134,562,336 | CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 |
97,857,806 | O=C(CCc1ccc2[nH]ccc2c1)N[C@H](CO)c1ccccc1 |
156,810,423 | C=CC=C.CN1CCc2cc(Cl)sc2C1.FSc1ccsc1 |
22,755,271 | CCCCOC1CCC(c2ccccc2)CC1 |
23,565,468 | [C-]#[N+]c1ccc(Cn2cncc2Cn2cc(C(=S)N3CCOCC3)c(-c3cccc4ccccc34)c2)cc1 |
164,148,986 | CC1C=CC(/N=C/c2ccccn2)=CC1 |
163,896,509 | ICC(I)CCC1CN1 |
145,674,285 | CC1CN(C(c2ccccc2)c2ccc(Cl)cc2)C1 |
160,222,028 | CC(C)(C)c1cccc2c1oc1c(C(c3cccc(-c4ccccc4)c3)c3ccc4ccc5c(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(C(C)(C)C)cccc67)ccc6ccc3c4c65)cccc12.Cc1ccccc1C(c1ccc2ccc3c(N(c4ccccc4C)c4cccc5c4oc4c(C(C)(C)C)cccc45)ccc4ccc1c2c43)c1cccc2c1oc1c(C(C)(C)C)cccc12.c1ccc(-c2cccc(C(c3ccc4ccc5c(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(C8CCCCC8)cccc67)cc... |
100,112,595 | Cc1nc(-c2ccc(F)cc2)ncc1C(=O)Nc1cccc(C(F)(F)F)c1 |
166,091,046 | CC.CCc1ccc2c(n1)C=NCN2 |
148,310,684 | O=C(c1cc(Cl)ccc1-n1nccn1)N1CCC(F)(F)[C@H]1CCc1ncc(C(F)(F)F)cn1 |
10,418,817 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
93,231,729 | CCOc1cc(CN2CCCn3cccc3[C@H]2c2ccc(F)cc2)ccc1O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.