CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
135,950,471 | COc1ccccc1-c1cnn2c1NC(=O)C[C@@H]2C(=O)Nc1ccc(C)cc1C |
8,577,768 | Cc1sc2ncnc(SCC(=O)N3CCN(c4ccccn4)CC3)c2c1C |
8,092,718 | CCc1cccc2c([C@@H](CC(=O)NC3CCCCC3)c3cccc(F)c3)c[nH]c12 |
138,463,804 | Cc1cc(O)ccc1C(c1ccc(O)cc1C)c1ccc(C(c2ccc(O)cc2C)c2ccc(O)cc2C)c2ccccc12 |
124,491,728 | CCOc1cccc([C@@](C)(O)CN)c1 |
67,824,992 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3ccccc3N(C(=O)O)C(C)(C)C)c(Br)c2c1 |
126,024,477 | CC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O |
12,017,233 | CC(C)(C)OC(=O)NCc1ccccc1-c1nccnc1C(=O)O |
139,509,421 | Cc1nc(-c2nn(C)cc2-c2ccc3ncc(C(N)=O)n3c2)ccc1F |
1,440,455 | CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1ccc(C(=O)OC)cc1 |
160,960,154 | CC.CC.CC.CC.CC.CCCCCCC.CCn1c2cccc(C)c2c2c(C(N)=O)cccc21.CCn1c2cccc(C)c2c2c(C(N)=O)cccc21.CCn1c2cccc(O)c2c2c(C(N)=O)cccc21 |
2,438,589 | Cc1ccc(-n2c(C)nnc2SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 |
22,167,542 | O=S(=O)(O)OC1(C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1C(F)(F)F |
119,041,728 | Cc1ccc(C(=O)N2CCc3c(nc(C(C)C)n3C)C2)cc1F |
168,164,778 | [CH]CC(C)(C)CC1C(C)(C)CC1(C)C.[Y] |
169,023,162 | c1ccc(-c2ccc(C3(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4c3ccc3c5ccccc5n(-c5ccccc5N(c5cccc(-c6ccccc6)c5)c5cccc(-n6c7ccccc7c7ccccc76)c5)c43)cc2)cc1 |
139,585,356 | CCC=CC1=C2CCC3=C(C(=O)OC3=O)C(CCC)=C2OC1=O |
134,274,445 | CCCCCCCc1ccc2c(c1)nc1c3cc(CC(CC)(CCCC)C(C)(C)C)ccc3c3ccccc3n21 |
88,427,444 | C=C1/C(=C/C(=O)O)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(O)C1O |
72,551,152 | CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)SCCN(C)C |
118,231,012 | CCC(C)(C)C(=O)OCCNC(=O)OC1CCCCO1 |
137,045,676 | COC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2F)n1)c1ccc(OC(F)(F)F)c(F)c1 |
137,366,147 | Cc1c(CCOc2cc(F)ccc2-c2ccc3ncc(CCNC(=O)OC(C)(C)C)n3c2)c(C(N)=O)nn1C |
124,730,366 | C[C@H](OC(=O)c1cc(-c2cccnc2)n(-c2ccccc2)n1)C(=O)N[C@@H]1CCCC[C@H]1C |
18,969,682 | NC1CCCC1Cc1ccc(OCc2ccccc2)cc1 |
2,176,126 | O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccccc1Oc1ccccc1 |
157,781,598 | O=C(OCC=C(Cl)Cl)C1COS(=O)(=O)CS(=O)(=O)O1.O=C(OCC=C(F)F)C1COS(=O)(=O)CS(=O)(=O)O1.O=C(OCCC=C(Cl)Cl)C1COS(=O)(=O)CS(=O)(=O)O1.O=C(OCCC=C(F)F)C1COS(=O)(=O)CS(=O)(=O)O1 |
1,270,318 | COc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H](C#N)c2ccc(Br)cc2)cc1 |
87,871,229 | CS(=O)(=O)OC(O)Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 |
166,950,799 | CN1C(C2CCCN(C(=O)c3cccnc3)C2)=NC(C(=O)Nc2cnoc2)=C(O)C1O |
18,726,000 | O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1c[n+](Cc2cnc[nH]2)nn1 |
170,634,412 | Cc1ncc(N)cc1NC(=O)c1nnc2cc(Br)ccn12 |
94,799,147 | CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1COC(C)C |
53,628,447 | [CH2]CCF |
97,622,479 | CCS(=O)(=O)[C@H](C)[C@H](O)c1ccc(F)cc1 |
138,519,638 | CCCCCCCCCCN(Cc1ccc(SC)cc1)c1ccc(OC)cc1 |
167,376,711 | c1ccc(-c2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5cccc(-c6c(-c7ccccc7)nc7ccccn67)c5)cc4)cc3)cc(-c3ccccc3)n2)cc1 |
53,077,047 | COc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc(F)cc4)no3)o2)cc1 |
68,179,314 | Cc1c2c(nn1C)[C@@]1(C)CC(C#N)=C(O)C(C)(C)[C@@H]1CC2 |
158,839,017 | COc1ccc(C(NC(=O)CN2C(=O)CCC2=O)C(=O)Cc2ccc([Si](C)(C)C)cc2)cc1 |
89,684,687 | Cc1cc2c(cc1C(=O)N1Cc3c(F)ccc(F)c3C1)[nH]c(=O)c1cnc([C@H]3CCC[C@H]3O)n12 |
125,859,645 | N#C/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)C(=O)NCCc1c[nH]c2ccccc12 |
58,852,320 | COC(=O)c1cc(OCc2ccccc2)cc(O[C@@H](C)Cc2ccccc2)c1 |
118,439,323 | CNC(c1ccccc1)C(NCCc1ccccc1)c1ccccc1 |
89,428,250 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@]1(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)C(C)C |
121,228,677 | N#Cc1c[nH]c2ncc(C(F)(F)F)cc12 |
160,641,703 | Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1c(F)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1F.N#Cc1c(F)cc(B(O)O)cc1F |
70,417,695 | COC(=O)C1=C(C)NC(C)C(CCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)(C(=O)O)C1c1cccc([N+](=O)[O-])c1 |
100,133,150 | CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 |
166,960,129 | C1=CC(c2nc3ccccc3o2)CC=C1Nc1ccc(-c2cc3ccccn3c2)cc1 |
58,863,911 | CN(C)c1cc(Nc2cccc(F)c2)nc(N2CCN(c3ccccn3)CC2)n1 |
1,590,278 | CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1 |
69,126,386 | C/C=C/C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)Cc1cccc(C)c1 |
122,507,926 | Nc1nnc(Cl)cc1N1CC2CCC(C1)N2 |
3,624,169 | COc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1 |
58,005,980 | COCCCOc1ccc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc2n1 |
18,347,465 | COc1c(-c2ccccc2)cccc1C(C)(C)C1=CC=CC1 |
13,059,052 | CC(C)(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1 |
124,309,051 | Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] |
100,416,859 | Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1-c1ccc(Cl)cc1 |
163,762,570 | CCCC(SCI)N(C)N |
925,260 | COc1ccc(O[C@H](C)C(=O)NC2CCCCCC2)cc1 |
67,236,235 | COc1ccc2[nH]c3cnc(-c4cnn(C)c4)cc3c2c1-c1ccc(OCC2CCCNC2)cc1 |
69,152,179 | NC=O.O=C(O)c1ccncc1 |
92,684,690 | C[C@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1ccccc1)S(C)(=O)=O |
142,322,517 | O=Cc1ccccc1CCP(O)O |
68,355,998 | CCc1cccc2ncncc12 |
155,168,291 | CCCCCCCCC(CC)C(=O)Oc1ccc(OCc2ccccc2)cc1 |
35,341,610 | C[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1OC(F)F |
1,801,024 | CCc1ccccc1NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(C)C |
58,111,697 | Cc1c(NC(=O)c2ccc(OCCC(F)(F)F)cc2)cccc1[N+](=O)[O-] |
158,705,886 | C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1.S.S.S |
88,130,938 | CC(C(=O)NO)N1CC[C@@](NC(=O)NCCN2CCOCC2)(c2ccc(OCc3cc(Cl)nc(Cl)c3)cc2)C1=O |
198,317 | C=CCOc1ccc(OP(=S)(OC(C)C)OC(C)C)nn1 |
41,046,172 | CC(C)[C@H](C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1ccc(Cl)cc1 |
162,659,539 | CCCCOC(=O)Nc1cc2[nH]c(CN3CCCC3)nc2cc1N(C)C |
157,662,306 | CC(=O)Nc1ccccc1C(=O)O.CC(=O)Nc1ccccc1C(=O)O.CNc1ccccc1C(=O)O.Cc1c(Cl)cccc1Nc1ccccc1C(=O)O.Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.Cc1cccc(Nc2ccccc2C(=O)O)c1.Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1cccc(Nc2ncccc2C(=O)O)c1.Nc1ccccc1C(=O)O.O=C(O)c1ccccc1Nc1ccccc1 |
69,179,914 | c1cncc(-c2sc3cnccc3c2Nc2ccc3c(c2)CCC3)c1 |
163,429,544 | N#CC1CCCC[C@@H]1Cn1cc(C(N)=O)c(Nc2ccc(C3CC3)nc2)n1 |
126,369,006 | CCOc1cc(/C=N\NC(=O)CC2(C)SCCS2)cc(Br)c1OCc1ccc(Cl)cc1Cl |
59,648,578 | CCOC(=O)c1cc2c(CCc3ccc(Cl)cc3)csc2[nH]1 |
15,565,623 | CON(C)C(=O)Nc1cccc(O)c1 |
767,024 | C=C(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O |
124,457,024 | Cc1ccc(N2NC(=O)/C(=C\c3ccccc3Cl)C2=O)cc1C |
3,087,276 | CCN(CC)CCOCC1CCCCN1C |
14,187,334 | CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCO)CC[C@]4(C)[C@H]3CC[C@]12C |
155,238,506 | C=C/C=C1/N=C2C3=CCCC=C3C(=O)N2c2cccc(CC)c21 |
125,818,427 | C#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(OCc2ccccc2)cc1 |
16,897,999 | Cc1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1 |
146,464,434 | O=C(O)N[C@H]1CCC[C@@H]1[C@H](C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@@H](c1cccc(F)c1)N1CCC1 |
11,857,494 | COc1ccc(S(=O)(=O)N2C(=O)[C@](c3ccc(CN(C)C)cc3OC)(N3CCCC3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1 |
155,781,716 | COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1C(C)C |
158,708,775 | C=CCOC(=O)C(C)(C)CC.C=Cc1ccc(CSc2nnc(SCC)s2)cc1.C=Cc1ccccc1.CCC(C)(C)C(=O)N(C)c1ccc(C(=O)OC)cc1.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccccc1.CCOC(=O)c1ccc(NC(=O)C(C)(C)CC)cc1.CCSc1nnc(N=Cc2ccc... |
9,983,532 | N#Cc1ccc(N2CCC(NC(=O)C3(NC(=O)c4cc5ccccc5o4)CCCCC3)C(=O)C2)c(F)c1 |
137,485,337 | Cc1nc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)no1 |
145,609,406 | C=c1/c(=c2/oc3ccccc3/c2=C/C)[nH]c2cc(-c3ccccc3)ccc12 |
24,651,554 | COC(=O)/C=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1 |
100,121,578 | CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C |
140,560,801 | CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1=NCN(C)C1 |
138,744,011 | COC(=O)c1ccc(Oc2ccccc2)cc1Br |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.