CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
110,204,685 | Cc1cc(C)c(C(=O)NCCCn2ccc3ccc(F)cc32)c(=O)[nH]1 |
96,541,580 | Cc1ccc(S(=O)(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)c(C)c1 |
118,193,205 | Nc1ccc(F)c(C2(C(F)F)COC(N)C=N2)c1 |
92,330,447 | CCOc1ccc(CNC(=O)[C@H]2COc3ccccc3O2)cc1OCC |
20,569,605 | CCC(CCCC1SCCN1C(=S)Nc1cc(Cl)ccc1C)c1cccnc1 |
1,192,826 | CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)C1 |
162,766,483 | CSc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(-c3cc(O[Si](C)(C)C(C)(C)C)cc4ccccc34)c(F)c2n1 |
143,327,854 | CCC.CCC(C)OC(=O)C(C)(C)NP(OCC1CC(C)C(n2cnc3c(SC)ncnc32)O1)Oc1ccc(Cl)cc1 |
20,469,179 | CC(=O)OC/C=C(\C)CC/C=C(/CC/C=C(\C)CCC=C(C)C)COC(C)=O |
132,257,652 | CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)NCC#N)C(=O)C(N)=O)N(C(=O)C(CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1 |
155,558,394 | O=C(Nc1nc2ccccn2c1C(=O)NC1CCCC1)c1ccc(F)cc1 |
134,786,267 | COc1ccc(OCC2CN(c3ccc(OC)cc3)C(=O)c3ccc(C)nc3O2)cc1 |
100,734,035 | O=C(NCc1cccs1)c1ccnc(O[C@H]2CCSC2)c1 |
163,452,312 | C=C=C1C[C@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CCCC(=O)C#CC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 |
153,824,406 | O=C(c1ccccc1)c1cc(I)c(I)[nH]1 |
153,597,096 | COC(O)Nc1ccc(-c2cc(-c3cccnc3)c3c(N)c([S+]([O-])C4CCC4)sc3n2)cn1 |
118,613,915 | CC(C)n1c(C2CC2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2 |
43,972,856 | O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)C1CC1 |
90,385,620 | CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@H]1C[C@@](C)(OC2(OS)CCCC2)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1 |
154,057,409 | COCOCCCc1ccccc1Cl |
137,051,261 | CCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(I)c1O |
134,253,238 | C1=Cc2ccccc2C2(c3ccccc31)c1ccccc1-c1cc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)ccc12 |
157,969,644 | CCOC(=O)c1nc(Cl)c2ccccc2n1.CCOC(=O)c1nc2ccccc2c(=O)[nH]1 |
142,242,779 | CCCN(C)C(=O)c1cc(C(=O)NCCCNCc2cccc(CC)c2)cc(-c2nccs2)c1.Cc1cc(F)cc(F)c1 |
141,400,478 | c1ccc2c(CC3CN3)cccc2c1 |
118,953,843 | COC(=O)Nc1ccnc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)n1 |
162,464,841 | CCN(CC)c1nc(NC(=O)C(C)(C)CC)c(C2C(=O)/C(=C3\SC(=[N+](CC)CC)N=C3NC(=O)C(C)(C)CC)C2[O-])s1 |
87,271,663 | CN(C)c1ccc(C(=O)O)cc1.NC(=O)c1ccncc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
118,371,634 | CC(C)[C@H]1CN(C(C)C)C[C@@H]1c1ccccc1 |
12,445,670 | CO[C@H]1Cc2cccc(OCC(O)CNC(C)(C)C)c2C[C@H]1OC |
142,443,046 | CC/C=C/C(Cc1ccncn1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)N[S+]([O-])C(C)C)cc21 |
39,967,690 | CCCOc1cc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)OCC)ccc1OC |
117,858,698 | CC1CCC(c2nc(C(C)(C)O)cs2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 |
130,317,482 | C=C(N[C@H]1CCc2cccnc2N(C)C1=O)c1cc(Oc2ccc(F)cc2F)ccn1 |
170,111,645 | C=CC(=O)NC(C)c1cc(-c2nc(-c3cccc(C(=O)N4CC(N(C)C)C4)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1 |
167,486,105 | CC/C=C/C=C(C#N)\C=C(/C)CN(C)C(=O)c1ccc(-c2c(C)ccc(N/C(=C/C(N)=N/C(=O)C3CC3)c3ncc(C)[nH]3)c2OC)cn1 |
90,304,059 | Cn1ncc2c1CCCC2n1nc(I)c2c(N)ncnc21 |
156,964,317 | CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN |
54,507,844 | O=C(Cl)C=Cc1ccc([N+](=O)[O-])o1 |
4,206,915 | Cc1cc(C)c2c3c(sc2n1)C(=O)C(=O)N3 |
19,974,392 | COc1ccc(CNc2c(OCCS(=O)(=O)c3ccccc3)n[nH]c(=O)c2Br)cc1OC |
164,007,546 | CC1(C)OB(c2ccc(-c3nc4ccccc4c4c3ccc3oc(-c5ccccc5)nc34)cc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4c3ccc3oc(-c5ccccc5)nc34)cc2)cc1 |
137,010,849 | FC(F)(F)c1ccc(Cl)cc1CN1CCNc2c1c1c(-c3nnc(CC4CNC4)o3)n2-1 |
59,130,683 | Fc1cccc(-c2nc3ccn(Cc4noc(-c5cccc(C(F)(F)F)c5)n4)cc-3n2)c1F |
58,770,722 | COc1cc2ncnc(C3CCN(C(=O)Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)CC3)c2cc1OC |
53,301,636 | COc1ccc(OC)c(CN2C(=O)c3ccccc3C2c2nnnn2Cc2ccccc2)c1 |
52,351,408 | C[S@@+]([O-])Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1 |
22,487,867 | COc1ccc(NC(=O)N2CCN(c3ccnc(-n4ccnc4)n3)C(C(=O)NCc3ccc(OC)c(Cl)c3)C2)cc1 |
41,231,382 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 |
125,155,843 | O=C(CCn1cnnn1)N1CCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 |
121,379,937 | C[C@H](NC(=O)[C@@](F)(N(F)F)C(C)(F)C(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)O |
129,151,575 | CCOC1C(CCC(C)CCC/C(C)=C/CCC(C)(O)CCCC(C)CN)=CC=C(C)C1C |
4,563,232 | C=CCOC(=O)c1sc2nc(-c3ccccc3)ccc2c1N |
117,715,054 | CP(C)(=O)c1ccc([C@@H](N)c2ccc(F)cc2)cc1 |
140,910,807 | CCCCCCCCCCCCSC(CCCCCCCC)CCCCCCCCCOP(=O)(NCC[N+](C)(C)CCCS(=O)(=O)[O-])OCCCCCCCCC(CCCCCCCCC)SCCCCCCCCCCCC |
122,623,437 | CC(O)c1[nH]ncc1C(F)(F)F |
88,159,449 | O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1 |
129,459,397 | OCCOCCOc1ccc(CNC[C@@]2(O)CCN(c3ncccn3)C2)cc1 |
10,875,659 | COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)O)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 |
140,989,722 | Fc1ccc(CC23CCCC2C3)c(F)c1 |
132,271,516 | CCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCON1C(O)C(n2cnc3c(N)ncnc32)O[C@H](CC(C)C)C1O |
71,903,875 | COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1 |
146,638,931 | O=c1c2nc3ccccc3n2c2cc(Br)ccc2n1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1 |
69,439,631 | O=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(O)c1ccccc1 |
6,428,540 | C/C=C/CC/C=C/CCC(=O)OC |
141,201,212 | CC(C)(C)n1ncc(C(=O)CP(=O)(O)O)c1-c1ccccc1 |
130,404,315 | O=C(O)CC1CCCN(c2cccc3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cnc23)C1 |
160,801,483 | CC(=O)[C@@H](Oc1ncnc2sc(-c3ccc(F)o3)c(Br)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F |
59,304,134 | c1ccc([Sn]SC2CSC2)cc1 |
135,651,880 | COc1ccc2c(c1)/C(=C\c1sc(=S)n(CCCC(=O)O)c1O)C=N2 |
70,289,652 | CN(Cc1ccc(Cl)c(Cl)c1)C(=O)[C@@H](N)Cc1ccc(Br)cc1 |
164,153,993 | C/N=C/C(C)(S)NC |
142,283,062 | C=C(CO)COOCCOc1cccc(-c2cc(OOC(=O)C(=C)CO)cc(C)c2CCCC=C(F)F)c1 |
8,346,337 | CC(=O)c1ccc(C(=O)NCc2ccc(N(C)C)cc2)s1 |
158,268,499 | C.C.CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C |
124,681,640 | CC(=O)N1CCC(N[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)CC1 |
169,307,266 | c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)n2)cc1 |
166,804,983 | CCC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCN1C(=O)C=CC1=O |
7,391,542 | COCCn1nnnc1[C@H](c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 |
736,166 | CC[C@@H]1CO[C@](C)(CCC(C)C)N1 |
143,972,038 | C=C(/C=C\CC)C(C)(C)C.C=NC(=C)c1ccc(C2(c3ccc(C)cc3)C3=C(C=C3C)c3ccc(C)cc32)cc1 |
130,324,688 | COC(=O)C(C)NP(C)(=O)COC(C)C |
132,136,353 | C=CCOC(=O)N1c2cc(OCCCCCC(=O)N3C[C@@H](CC)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)c(OC)cc2C(=O)N2CCCC[C@H]2[C@@H]1OC1CCCCO1 |
90,203,757 | OC1COC2(CNC2)C1 |
155,633,165 | NC(=O)C1(CN[C@H]2CC2c2ccccc2)CC1 |
3,624,923 | Cc1ccc(NC(=O)COC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1 |
89,255,331 | C=C(O)C(O)CC1=C(C)CN(C)CC1 |
68,822,280 | CC(C)N1CCC(N(CC(=O)N2CCOCC2)S(=O)(=O)CCN)CC1 |
84,040,478 | OCc1ccc(CCN2CCCC2)cc1 |
155,234,139 | N#C[C@H]1CCC(NC(=O)COc2ccc(Cl)c(F)c2)CN1C(=O)O |
170,210,997 | CCNC(CC)C(=O)c1cn(C)c2cc(C)c(C)cc12 |
69,994,760 | C[C@H]1[C@H](NC(=O)c2ncc(-c3cccc([N+](=O)[O-])c3)o2)C2CCN1CC2 |
5,995,009 | CCOC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)C1=O |
129,461,856 | CCOc1ccc(S(=O)(=O)N[C@@H]2CN(C)C[C@H]2C)cc1 |
167,162,612 | CC1(c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cc2)CC2CCCC(C3=CCC(Br)C=C3)(C2)C1 |
124,829,160 | C[C@H](c1ccccc1)N1CC[C@@H](Nc2ccc3c(c2)CC(=O)N3C)C1 |
146,552,399 | O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C(c1ccccc1)N1C(=O)c2ccccc2C1O |
158,026,994 | C.CCOc1ncc(C)c2c1C(c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2.CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 |
46,702,729 | Oc1ccc2oc3ncc(OCc4cccc(Cl)c4)c(-c4ccc(Cl)cc4)c3c2c1 |
156,471,869 | Cc1nnn(C)c1-c1cnc2c3snc(C(C)(C)O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.