CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
1,068,801 | COc1ccc(-c2nc(N)ncc2-c2ccc3c(c2)OCCO3)c(O)c1 |
141,004,370 | CCCC(C1C(O)=C(C(C)(C)C)C=CC1(C)C)C1C(O)=C(C(C)(C)C)C=CC1(C)C |
3,073,326 | O=c1cc(-c2cccnc2)oc2cccnc12 |
57,912,009 | Nc1ccc(CCc2cc(Nc3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)nc(N)n2)cc1 |
19,868,126 | C=C(c1ccc(OC)cc1)c1ccc(N)c(C)c1C |
20,781,757 | CCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F |
5,375,405 | C/C=C/c1c(C)c(C)c(C)c2ccccc12 |
139,533,946 | CCC(C)C1CC=C(CCC=O)CC1 |
170,374,185 | CC[C@H](CO)C(=O)N1CC2(CCC(c3ncn4ccccc34)C2)C1 |
141,100,006 | CC(C)(Br)C(=O)c1ccc(C(Br)c2ccccc2)cc1 |
154,624,743 | C=CC(=O)OCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(OCCCOC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1 |
57,185,712 | NCCNCCNCCNNCCNCCN |
12,903,143 | CC(=O)N[C@H]1C(O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
135,816,531 | O=[N+]([O-])[C@H]1CC/C(=N\O)c2nonc21 |
18,655,110 | O=C(O)[C@@H]1CCCN(CCCOCC=C2c3ccccc3C=Cc3ccccc32)C1 |
129,368,301 | CCOC(=O)[C@]1(C(=O)O)CC1(C)C |
95,564,389 | O=C(O)[C@@H](O)c1ccc(Oc2ccccc2)cc1 |
166,137,994 | O=C1CCc2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCNC6=O)c4c3)cc2CC1 |
5,754,668 | CCCC/C(C)=N\NC(=O)C(=O)Nc1ccc(C)cc1 |
13,127,655 | CCc1cc(Cl)c(N)c(Cl)c1 |
89,853,940 | Nc1cnc(N2CCOC(C(=O)N3CCCC3)C2)nc1N |
122,639,998 | COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1 |
93,939,817 | CC[C@H](C)NC(=O)c1cnn(C)c1-n1cccc1 |
157,608,213 | CNC(=O)[C@@H](OC)[C@@H]1/C=C/[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@H](C)[C@@H](C)C1 |
87,709,912 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C/C(=N\O)[C@@]43C)[C@@H]1CCC2=O |
160,869,252 | Cl.N.[Ag+].[Cl-] |
118,430,115 | COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2cc(F)c(OC)cc2n1 |
2,600,361 | Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1C |
88,219,146 | CC(C)(C)OC(=O)N1C2CCC1CC(CN=C=S)C2 |
169,302,299 | CC(C)N(C(C)C)P(OCCC#N)OCCN(C)C(=O)CCCCCC1(C)C2=[N+](CCC3Oc4c(cc5c6c4CCCN6CCC5)C=C23)c2cc3ccccc3cc21 |
169,818,666 | CCc1ccccc1C1CN(Cc2cc(OC)nc(OC)c2)CCN1C |
95,341,303 | O=C1C[C@@H](N(C(=O)c2cccc(OC(F)F)c2)C2CC2)C(=O)N1 |
72,916,559 | CC(C)(C)c1cc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)[nH]n1 |
160,963,909 | CS(=O)(=O)Cc1ccc(-c2ccc(Cl)nn2)cc1.CS(=O)(=O)Cc1ccc(-c2ccc(NN)nn2)cc1.NNO |
155,473,081 | [H]N=C(/N=C/C=C)C(/C(C)=C\C)=C(\C)C(=C)C |
168,179,277 | Fc1cncc(CC2(C3=NOCC(CN4CCCCC4)O3)CCNCC2)c1 |
58,840,510 | CS[C@H]1OC([C@H](NC(=O)[C@@H]2C[C@@H](CC3CC3)CN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O |
94,018,192 | COc1ccc([C@H](CNS(=O)(=O)N2CCOCC2)N(C)C)cc1 |
17,530,945 | COc1cccc(NC(=O)CNc2ccccc2N2CCCC2=O)c1 |
59,701,642 | CC(OCCCCCCCCCOC(C)Oc1ccc(Cc2ccc(OCC3CO3)cc2)cc1)Oc1ccc(Cc2ccc(OCC3CO3)cc2)cc1 |
71,862,158 | CCCOc1ccc(Cl)cc1C(=O)N1CCC2(CCOCC2)C1 |
138,674,748 | COc1cc(C(=O)N2CCN(c3cnc(N)cc3OC)CC2)ncc1Oc1ccc(F)cc1 |
19,678,720 | Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1 |
166,968,942 | [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cnccc1NC |
58,919,520 | CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCCCc2ccc(S(=O)O)cc2)c1=O |
96,637,949 | C[C@@H]1C[C@H](N)CS1 |
59,958,644 | CC(C)P(=O)(O)N[C@H](C)Cc1c[nH]c2ccccc12 |
129,170,491 | C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCOC)CCC(=O)O)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1 |
155,080,329 | N#Cc1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc2O)c(-n2c3ccccc3c3cc(C#N)ccc32)c1 |
5,821,883 | COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1 |
6,500,736 | C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(OC)c(OC)c1 |
146,374,069 | C=N/C=C(\C=N\CC1CC1)CC |
139,886,567 | CC(C)(C)OC(=O)N1CCC(Cc2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)CC1 |
70,911,030 | CCN1c2ccc(NCCCCCNS(=O)(=O)C(C)C)cc2C2C=CC=CC21 |
144,805,174 | C#C.CC(=O)NC1CCCOC1.O=S(=O)(c1ccc(F)cc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 |
68,682,212 | Nc1n[nH]c2ccccc12.c1ccc2[nH]cnc2c1 |
132,262,226 | CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C=O)C(=O)NCC(N)=O)N(C)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |
92,657,910 | CCOc1cc(/C=N\NC(=O)Cc2ccc(C)cc2C)ccc1OCC(=O)OC |
68,663,014 | CC(=O)OC(C)c1nnc(-c2ccc3occ(-c4cc(F)ccc4Cl)c3c2)o1 |
155,036,250 | Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(Br)n3)nn2)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1 |
57,830,417 | COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccccn5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1 |
126,020,520 | CCCOc1ccc(/C=N\NC(=O)C(=O)N2CCN(c3ccccc3OC)CC2)cc1OCC |
66,819,757 | Cc1cc(C2CN(CNc3ccccc3)CCO2)cc2nccc(=O)n12 |
97,098,728 | CCCN1CCC[C@H]1COC(=O)CCc1ccsc1 |
126,379,690 | CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(OC)cc4)c(Cl)c3)C2=O)cc1OCC |
51,281,811 | O=C(CN1CCN(Cc2ccco2)CC1)NCCOc1ccc(Cl)cc1 |
134,365,156 | C=NCN1C(=O)O[C@H]2C[C@]1(O)C/C=C/C=C(\C)Cc1cc(OC)c(-c3ccc(NC(=O)CCSSC)cc3)c(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@@H]2C |
124,178,013 | C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(C)CC[C@@]3(O)[C@H]1C5 |
118,917,905 | CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(C)(C)O)c3)ccc(CNC(=O)C3CC3c3ccccc3)c2C1 |
67,090,654 | N#Cc1cc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1 |
159,302,724 | COC(=O)C1(C(=O)OC)C(C=C(Cl)Cl)C1(C)C |
118,794,546 | O=C(CSCCN1CCCC1)NCc1cn[nH]c1-c1ccc(F)cc1 |
5,115,513 | CCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)nc1-c1ccc(Cl)c(Cl)c1 |
9,081,756 | N#Cc1ccccc1COC(=O)c1cccc(OC(F)F)c1 |
69,393,025 | CC(C)CCCCCCCCc1[nH]cc[n+]1-c1ccccc1 |
43,424,840 | COC(=O)c1occc1CN |
118,857,148 | NC(N)=NCCCNCc1ccc(-c2cnc(CC(=O)C[C@@H]3CCNC3)[nH]c2=O)cc1 |
1,423,898 | COc1cccc(Oc2coc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3c2=O)c1 |
56,847,442 | Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1 |
141,195,739 | CC(=CC(=O)Oc1ccccc1)C(CC1CO1)CC1CO1 |
124,169,903 | O=C(CN1C(=O)NC2(CCC(F)(F)CC2)C1=O)c1ccc(Oc2cncnc2)cc1 |
162,532,962 | CC(C)(C)OC(=O)/C=C/c1ccc2c3cc(C(C)(C)C)cc4cc(C(C)(C)C)cc(c5cccc1c52)c43 |
141,122,364 | Fc1ccc(CCC2=CCN(c3ccc(OCCN4CCCC4)cc3)C=C2)cc1 |
3,641,821 | CC(=O)Nc1nc2c(N)cc(C)cc2s1 |
143,410,913 | C=C(C=C(C)C)N(C)c1ccc(NS(=O)(=O)c2ccccc2C)cn1.CC.CC |
25,959,891 | CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)[C@H](C)c3ccccc3)ccc21 |
142,235,001 | CCCCCB1O[C@@H]2C[C@H](C)C(C)(C)C[C@]2(C)O1 |
70,769,855 | CCCc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)n(C)n1 |
164,113,149 | CC(C)(C)C1CCCCCc2c1nnn2C(C)(C)C.CC(C)(C)C1Cc2ccccc2-c2c(nnn2C(C)(C)C)-c2ccccc21.CC(C)(C)c1cn(C(C)(C)C)nn1 |
149,615 | Oc1cc2[nH]c3ccc4ccccc4c3c2c2ccccc12 |
162,651,541 | CC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1 |
144,281,411 | CCCN(CC)C(=O)CCNC(=O)c1ccc(C)s1 |
69,944,496 | CC(C)(C)OC(=O)n1c(N2CCCCC2)nc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(CC(=O)O)cc2)n1 |
139,428,530 | CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(SNC(=O)c3ccc(-n4ccc(OCCC5CCC56CC6)n4)nc3Cl)n2)CC1(C)C |
156,177,665 | Cc1nn(C2CC2)c2cnn(CC(=O)NC(C)c3ccc(C(F)(F)F)cc3)c(=O)c12 |
165,122,648 | CC(C)CCn1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1=O |
11,483,962 | CCOC(=O)c1cc(OC(C)=O)c2cc(OC)cc(OC)c2c1 |
51,391,666 | C[C@@H]1CCc2c(sc(NC(=O)c3ccn(COc4ccccc4F)n3)c2C(N)=O)C1 |
22,326,861 | COc1cc(N)c(CCCCC(=O)O)cc1OC |
47,019,624 | COc1ccc(NC(=O)Cn2c(C)cc(-c3csc(C)n3)c2C)cn1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.