CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
118,506,943 | CCN(CC)C[C@@H](O)CNc1ccc(NCC2CC2)c2c1C(=O)c1ccccc1C2=O |
96,700 | Cc1ccccc1N1CCN(CCO)CC1 |
163,735,262 | COOc1ccc(C(=O)c2cc(-c3ccco3)ccc2OC)cc1OC |
23,027,094 | COc1ccc(NC(=O)NC2CCC(Nc3nc4c(c(N(C)C)n3)CCCC4)CC2)cc1OC |
9,653,063 | O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)ccc1Cl |
5,893,878 | N#C/C(=C\c1cccc(OCCOc2ccccc2)c1)C(N)=O |
142,611,100 | CC(C)(C)OC=O.CNCC1CC(C(=O)N2CCc3c([nH]c4ccccc34)C2CC(C)C)C1 |
20,510,128 | CCN1CC(C)N(CC)CC1C |
84,309,681 | Cc1cccc(=O)n1CC(=O)NCCc1ccccc1 |
67,100,878 | COc1ccc2cc(C3=CCCC3)ccc2c1 |
168,805,753 | C[N+]1(C)CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cl[Ru](Cl)=Cc1ccccc1.[CH2-][P+](C1CCCCC1)(C1CCCCC1)C1CC[N+](C)(C)CC1 |
122,463,721 | C=CC[C@H](NC)c1cc(Cl)ccn1 |
59,481,258 | Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1ncco1 |
37,676,641 | O=C(NCc1ccc(Cn2ccnc2)cc1)C1(c2ccc(F)cc2)CC1 |
89,506,258 | CN(C)c1nnc(Nc2cccs2)n1C |
27,652,585 | CCOc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 |
44,498,955 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O |
44,386,359 | CO[C@H]1O[C@@]2(C)OOC13CCCC[C@@H]3C[C@@H]2Cc1ccc(CO)cc1 |
134,152,856 | O=C1C(Br)=C(NCc2cn(C[Se]c3ccccc3)nn2)C(=O)c2ccccc21 |
21,482,831 | c1ccc2c(c1)Oc1ccccc1C2NC1CCN(C2CCC2)CC1 |
155,689,399 | Nc1ncc2nc1C(=O)Nc1cnccc1OC[C@@H]1C[C@@H](CN1)Oc1cccc-2c1 |
59,569,133 | CC(C)Cc1csc(NC(=O)C(C)C)n1 |
154,980,376 | C=C/N=C1\NC(c2ccc(NC(=O)c3cc(CN4CCCC(NC(=O)/C=C/CN(C)C)C4)ccn3)cc2)=C\C1=C(/C)CCC |
135,156,993 | COC(=O)C(c1cc(F)ccc1OCc1ccccc1)N1Cc2cccc(C#CCOCCOCCO)c2C1=O |
142,371,094 | [H]/N=C(\N)c1c(N)cc(-c2ccc(NSc3cc(OC)ccc3F)cn2)cc1OC |
97,902,163 | CNC(=O)Cc1ccc(NC(=O)NC[C@@H]2CCCN(S(C)(=O)=O)C2)cc1 |
126,637,924 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ccn2C1CCC(CO)O1 |
139,720,659 | COc1ccc(N2N=C3c4cc(C)ccc4NCC3CC2=O)cc1 |
47,039,017 | Cc1cc(N2CCN(C)CC2)ccc1NC(=O)NCCCS(=O)(=O)Cc1ccccc1 |
118,213,048 | COc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)CO |
66,747,310 | CCCOc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)c1 |
53,142,886 | CC1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NC2CCCCCC2)CC1 |
67,985,054 | O=C1CC(c2cn3c4c(cccc24)CCC3)C(=O)N1c1c[nH]c2cc(O)ccc12 |
143,696,722 | NS(=O)(=O)c1ccccn1.O=C(/C=C/c1ccccc1)NO |
70,840,506 | Cc1ccc(C(=O)O)cc1-c1ccccn1 |
24,972,255 | COC(=O)C(CC#CCCCCl)C(=O)C(OC)OC |
410,128 | CN1CCC(CC(O)(c2ccccc2)c2ccccc2)CC1 |
169,044,233 | CCN1CCc2cc(/N=N/c3ccc([N+](=O)[O-])cc3)c(Oc3ccc4c(c3)N(CCCC(=O)O)CC4)cc21 |
124,973,756 | O=C(CN1CCCC1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 |
40,152,778 | COC(=O)[C@H](NC(=O)C(F)(F)F)[C@@H](C)O |
144,347,563 | C=C/C=C(F)\C(=C\F)CN1CC[C@@H](C)C1 |
137,513,842 | CC(=O)NC1C(OCCCCCCNC(=O)CN(CC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)c2cc(NC(=O)C3CCC(C(=O)OCc4ccccc4)CC3)cc(C(=O)N(CC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)CC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O |
57,233,924 | CC(=O)C(C)(C)C(Oc1ccccc1)c1ccc[nH]1 |
9,532,078 | C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)ccc2-3)C[C@H](C)O1 |
70,921,362 | COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1)c1ccccc1 |
166,106,056 | CC(C)C.[Fm].[H]/N=C/C(=O)CCC(NC(=O)CNC=O)C(=O)OC(C)(C)C |
158,198,107 | CCCC(C(=O)c1ccccc1)C(C)(C)C |
155,512,539 | O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 |
46,999,024 | Cc1c(CNCC2(Cn3ccnc3)CC2)c2ccccc2n1CC(N)=O |
154,204,700 | CCCCc1cc2c(cc1O)CCO2 |
25,493,813 | C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)NC(N)=O |
87,288,301 | O=CN1C(c2ccccc2)CCC1c1ccccc1 |
66,811,834 | CCOC(=O)c1cc2cc(F)cnc2n1Cc1ccncc1 |
135,432,553 | CC1(C)CC(=O)C(/C=N/c2cccc(N)c2)=C(O)C1 |
146,520,569 | CC(C)(c1ccc(OCc2cnc(Cl)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
147,665,630 | C[C@H]1C[C@@H](CC(=O)CN2CCCN(C)CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1 |
100,605,153 | CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 |
118,450,349 | C=C1C=C(C(C)(C)C)C=CC1OC(OC(C)=O)C(OC1C=CC(C(C)(C)C)=CC1=C)(OC1C=CC(C(C)(C)C)=CC1=C)OC1C=CC(C(C)(C)C)=CC1=C |
141,414,144 | CCC(CCC(C)N=C=O)N=C=O |
164,131,273 | C=CC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Nc6cc(C)c(OCCCC)c(C)c6)c4[NH+]5[O-])cc3)cc2)CC1 |
72,119,486 | Cc1ccc(-c2cc(CN3CCc4nn(C)c(=O)cc4C3)on2)cc1 |
70,701,434 | COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(-c4ccccc4)s3)cc2)c1O |
167,347,900 | c1ccc(-c2ccc(-c3nc(-c4c(-n5c6ccccc6c6cc7ccccc7cc65)ccc5c4oc4ccccc45)nc(-n4c5ccccc5c5ccccc54)n3)cc2)cc1 |
155,474,718 | c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cccc5c4oc4ccccc45)c3)=NC(c3ccccc3)N2)cc1 |
157,367,242 | CCSc1nc(C)c2cnn(CC)c2n1.Fc1ccc([C@@H]2CC2NCl)cc1F |
141,400,656 | CC(c1ccc(I)cc1)c1c(F)c(F)cc(F)c1F |
134,803,723 | COc1cccc(-c2ccc(C(=O)NCCNC(=O)Cc3cccc(Cl)c3)cc2)c1 |
144,870,074 | CC(=O)NCC1CCCCC1.CN1Cc2ccc(O)c(F)c2C1=O |
25,332,985 | CCN(Cc1ccc(OC)c(OC)c1)C(=O)CCNc1ccccc1[N+](=O)[O-] |
59,153,479 | CC(=O)CCCC[C@@H](C)[C@H]1CCC2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C |
53,555,093 | CN(Cc1nnc2ccccn12)C(=O)COCCOc1ccccc1 |
1,502,625 | Cc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1 |
151,705,446 | Cc1nc(Nc2ncccn2)ccc1CC1CCNCC1 |
71,106,904 | CCCCCC(C)N(Cc1cccc(OC)c1)C(=O)CC(C)C |
87,700,455 | CCCCOc1cc(/C=C/S(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1 |
27,861,006 | CCCNC(=O)[C@@H](C)NC(=O)c1csc(-c2ccc(OC)cc2)n1 |
163,928,074 | CCCC/C(=N\C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C |
129,157,105 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCCCC1 |
156,967,349 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO |
143,343,871 | CCc1cccc(OCC(F)(F)C(F)(F)OC)c1 |
169,661,657 | NC(=O)c1cc(NC(=O)c2c(F)cc(C3CCOCC3)cc2Oc2ccc(OC(F)(F)F)cc2OC(S)(S)S)ccn1 |
157,439,096 | CCCCN(C/C=C(\C#N)OC=O)c1ccc2c(c1)Oc1cc(C)c(Cc3ccccc3)cc1C21OC(=O)c2ccccc21.CCN(C/C=C(/C#N)OC=O)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.O=COc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[CH3-].[CH3-] |
50,839,827 | COc1ccc(OC)c(S(=O)(=O)Nc2ccc3nc(SC(C)C)sc3c2)c1 |
160,759,654 | C.CC.CC.O=S(O)c1ccccc1 |
169,807,619 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(-c7cccc(-c8ccc9oc%10ccccc%10c9c8-n8c9ccccc9c9cc(-c%10ccccc%10)ccc98)c7)ccc6c45)n3)cc2)cc1 |
3,522,628 | O=Cc1ccc(Sc2ccccc2Cl)nc1 |
167,422,428 | [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CCOC(F)F)n1cc(-c2scnc2Cl)cn1 |
155,218,170 | C/C=C/C=C(\CNCCC)N1CCC(CC)CC1 |
162,147,995 | C.C.C.C.C.CC(C)CCC(F)(F)CCC(C)C.CC(C)CCCC(F)(F)CC(C)C.CC(C)CCCC(F)(F)CC(C)C.CC(C)CCCCC(F)(F)C(C)C.CC(C)CCCCC(F)(F)C(C)C |
156,222,408 | C=C/C=C(Nc1c(Cl)cccc1Cl)\C(=C/C)CC |
310,952 | CC(C)N(C(=O)Nc1cccc(F)c1)C1CCCCC1 |
132,039,047 | NC(=O)[C@@H]1CC=C(Nc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)CC1 |
95,757,659 | CCc1nc2n(n1)C[C@@H](NCc1csc(CC(=O)N(C)C)n1)CC2 |
70,829,623 | Cc1c(C(F)(F)F)nn(CC(=O)N2CCN(c3ccc4ccccc4n3)CC2)c1C |
168,164,082 | Nc1ccc(SCC(=O)N2CCNCC2)cc1N |
144,680,889 | CN1CN(C2CCCCC2)c2c(cnc3c2ccn3SF)C1=O.CNC1CC1 |
89,646,616 | COc1ncc(N2C=COC(C3=C(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)C=CCC3)=C2)cc1C(=O)O |
86,584,918 | Cc1ccc(C(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)s1 |
167,318,082 | C=CC(=O)N1CCC(n2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc32)[C@H](C)C1 |
141,934,011 | C=Cc1[nH]cc(-c2ccc3cc(C)ccc3n2)c1/C(F)=C\C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.