CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
90,073,341 | C[C@]12CCC3c4ccc(CN5CCCC5)cc4CCC3C1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O |
22,430,084 | Cc1cc(C)c(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)c(C)c1 |
3,304,359 | COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 |
146,534,217 | c1ccc(-c2cccc(-c3nc(-c4cccc(N5c6ccccc6N(c6cccc(-c7ccccc7)c6)c6ccccc65)c4)ns3)c2)cc1 |
45,156,970 | CNCCC1CCN(C)C1 |
156,155,542 | CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(OC)cc32)cs1 |
142,619,252 | CC.CC/C(NC)=C(\C)N |
71,086,379 | CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2Cc3ccccc3CC2CO)n1 |
153,406,048 | CC1=Cc2c(cc3c(c2-c2ccc(C(C)(C)C)cc2)CCC3)[CH]1.COc1c(C(C)(C)C)cc2c(c1-c1cc(C)cc(C)c1)C=C(C)[CH]2.[CH].[CH].[Si]=[Zr] |
56,778,452 | O=C(c1ccc(-n2cccc2)cc1)N1CCCN(c2cccnn2)CC1 |
8,085,439 | Cc1ccc(/C=C/C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)o1 |
53,246,651 | CCC(CC)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C(CC)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1 |
21,333,535 | COc1ccc(C(SCC(N)C(=O)O)c2ccc(OC)cc2)cc1 |
169,075,143 | CC(C)(C)c1nnc(-c2cccs2)c2ccccc12 |
1,383,986 | O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S |
28,737,259 | COc1ccccc1CCN1CCC[C@H](CN(C)Cc2cnn(C(C)C)c2)C1 |
169,259,949 | CC(C)CC(NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |
160,574,494 | CC1CC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCc4nnc(N)s4)cc32)CCO1 |
53,577,038 | O=C(CNc1ccccc1Cl)NCCCN1CCCCCC1=O |
46,901,713 | CC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])cc(-c3ccnc(F)c3)n2)CC1 |
157,064,340 | COc1ccc(C(=O)OC2N=C(c3ccccc3Cl)c3c(cn(C)c3C)N(C)C2=O)cc1 |
45,968,529 | CCCCc1nc(N2CCCN(C(=O)N(C)C)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1 |
137,045,088 | COc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccco2)ccc1O |
1,525,338 | Cc1c(/N=C/c2ccc(OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C |
83,273,662 | CCOc1cccc(CNC(=O)c2noc(-c3ccc4c(c3)OCO4)n2)c1 |
70,483,337 | CCCCOn1c(=O)ccc2cc([S+]([O-])C3CCCCC3)ccc21 |
166,693,984 | CC(CCn1ccs/c1=N/C(=O)c1c[nH]c2ncccc12)NC(=O)O |
70,441,435 | Oc1ccc(CC(c2ccccc2)C(c2ccccc2)c2ccc(O)cc2)cc1 |
58,419,688 | CC(C)(C)OC(=O)N[C@@H](CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)C(C)(C)C |
9,961,895 | CN(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12 |
135,377,027 | CN(N)c1nc(Cl)ncc1C(=O)Nc1ccccc1 |
117,654,713 | Cc1cc(=O)c2c(O)cc(OC/C=C/c3ccccc3)c(C3CCNCC3CO)c2o1 |
97,080,623 | O=C(Cn1nc2n(c1=O)CCCCC2)N1CCC[C@@H]2CCC[C@H]21 |
162,773,045 | O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)nc2C1 |
3,964,315 | O=C(Nc1cccc(-c2cc(-c3cccc(NC(=O)C4CCCCC4)c3)nc(-c3ccccc3)n2)c1)C1CCCCC1 |
88,732,764 | O=C(Oc1nccn1C1OC1(c1ccccc1)c1ccc(F)cc1F)C(=O)Oc1nccn1C1OC1(c1ccccc1)c1ccc(F)cc1F |
4,910,195 | Cn1c2ccccc2c(=O)c2c1nc(-c1ccccc1)n1c3ccccc3nc21 |
147,190,093 | CC(C)Oc1ccc(C2(c3ccc(Oc4c(F)c(F)c(C(=O)c5ccc(Oc6ccc(C(=O)c7c(F)c(F)c(C(C)(C)O)c(F)c7F)cc6)cc5)c(F)c4F)cc3)c3ccccc3-c3ccccc32)cc1 |
122,460,158 | CC(=O)CC(=O)Nc1ccc2c(c1)CC(=O)C21OCN(CC(=O)N(Cc2ccccc2)C(C)C2CC2)C1=O |
166,986,655 | COc1ccc(/C=N/NC(=O)C(N)CO)c(OC)c1O |
159,079,955 | C=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl |
118,128,077 | COc1cc2nc([C@]3(C)CCCN3C(=O)c3cc(F)ccc3-n3nccn3)[nH]c2cc1OC |
143,504,466 | C=CCC.Cc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1 |
124,451,517 | C/C(=N/NC(=O)CSc1ccc(Cl)cc1)c1cccc(Br)c1 |
11,993,640 | Cc1cn(CCC(=O)N2CCc3c(sc(NC(=O)C[C@H](C)c4ccccc4)c3C#N)C2)cn1 |
39,097,267 | Cc1ccccc1COc1ccc2c(CCO)noc2c1C |
59,733,881 | CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)Cc1ccccc1 |
137,396,790 | CCCC1C(S)CC(CC)C1CC |
159,863,803 | Brc1ccc2ccc3cccnc3c2n1.CC1(C)OB(c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)OC1(C)C.c1ccc2c(c1)Oc1c(-c3ccc4ccc5cccnc5c4n3)cccc1C21c2ccccc2-c2ccccc21 |
95,065,006 | CS(=O)(=O)Nc1cnc(N2CCC[C@@H](CN3CCCC3)C2)c(C(=O)O)c1 |
880,361 | CCOc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 |
60,078,112 | Cc1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc(Cl)c(Cl)c5)CC4)cccc3o2)s1 |
129,100,073 | CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2n1C |
53,581,401 | CCOc1ccc(CNC(=O)NC2CCN(C3CC3)CC2)cc1F |
143,574,076 | CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2cc(F)c(F)cc2nc1N1CCC[C@@H]1C1CCC(CCO)CC1 |
99,944,677 | Cc1cc(C(=O)NC[C@@H](c2ccccn2)N2CCOCC2)c(C)o1 |
163,732,078 | C=C/C=C(\C=C1/COCN1)c1cc(C(/C=C\C)=C/CBr)n(CCF)n1 |
90,134,810 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Cl |
71,204,334 | CC(=O)NC(CO)(CO)CCc1ccc(Sc2ccc(-c3coc(C)n3)cc2)cc1 |
158,745,309 | O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccccc2)c1F |
75,215,684 | Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(N(C)C)nc1 |
153,596,845 | CC.CCCCSc1sc2nc(-c3cccnc3)nc(-c3cn(C)cn3)c2c1N |
89,185,546 | [H]/N=C(\I)c1cc(OP(=O)(OCC)c2ccccc2)ccc1N |
57,899,245 | COC(=O)/C=C/c1ccc(C2CCCN2CCc2c(C(C)(C)C)[nH]c3cc(N)ccc23)cc1 |
7,130,769 | Cc1csc(CC(=O)N2CCNCC2)n1 |
132,019,540 | CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(C)c2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2O3)[nH]1)C(C)C |
5,385,348 | CCC/C(=N/NC(N)=O)C1CCOCC1 |
140,087,424 | CC1=C(CC(=O)Nc2ccc3n[nH]c(C)c3c2)C(c2ccc(C(F)(F)F)cc2F)CC(=O)N1C |
88,399,424 | CC1=[C-]C(C)([Si](C)C)C(C)=C1C.Cc1[c-][nH]c(C)c1C.[Cl-].[Cl-].[Ti+4] |
22,820,681 | O=C1OCCN1CCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 |
99,954,708 | CO[C@H]1CCCN(C(=O)c2ccc(F)c(O)c2)C1 |
118,977,198 | CC(=O)NC1CCCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3c2CCCC3)C1 |
137,482,991 | CC=C(C)C(O)ON1C(=O)CCC1=O |
139,584,797 | C=C1C[C@H]2[C@]3(C)C=CC(=O)C(C)(C)[C@H]3[C@@H](OC(C)=O)[C@@H](O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C |
158,743,324 | C=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCc1cccs1 |
166,956,775 | CC1=C/CSNC/N=C\1 |
122,626,059 | Cc1[nH]nc(NC(=O)c2ccccn2)c1CN(C)C(=O)N1C[C@@H](C)N(I)CC1C |
141,264,025 | O=C1C=CC=CC1C1CCC(O)CC1 |
103,109,624 | CCCCNC(C)CN(C)CC |
94,448,174 | C[C@H]1CN(C(=O)CCn2nc(-c3cccs3)oc2=O)C[C@H](C)O1 |
69,161,625 | CC(=O)N1CCC(Nc2ncc3cc(-c4ccccc4C)c(=O)n([C@]4(C(C)=O)CCNC4)c3n2)CC1 |
147,016,123 | Cn1ccc(OCc2c(SCF)cccc2C(=O)N=[N+]=[N-])n1 |
13,220,217 | COC1=CC(=O)C(C(C)=O)=CC1=O |
16,873,934 | O=C(Oc1ccc2nc(N3CCCCC3)sc2c1)c1ccc(Cl)cc1Cl |
18,511,840 | COc1ccc(-n2c(CN(C(=O)c3c(C)cc(C)cc3C)C(C)C)nc3cc(Br)ccc32)cc1 |
139,882,006 | Cc1c([N+](=O)[O-])ccc(CO)c1NC(=O)Cc1c[nH]c2ccccc12 |
126,565,816 | CCCCSc1nnc(C2CCOCC2)n1C |
159,753,347 | CCCC(=O)OC.CCOC(=O)CC.CCOC=O |
155,320,790 | CC(C)(C)[C@H]1CCc2nc3sc(C#N)cc3cc2C1 |
5,923,337 | CCC(=O)Nc1sc(/C(C#N)=C/c2ccc(Cl)cc2)nc1-c1ccccc1 |
10,336,130 | CC(=O)OC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O |
145,149,511 | CC.Nc1ccc(-c2csc(-c3ccnc(N4CCCCC4)c3)n2)c(Cl)c1 |
124,954,528 | Cc1cncnc1C1CCN([C@H]2COC[C@@H]2O)CC1 |
146,290,688 | COc1cc(Oc2ccnc(NC(=O)CN)n2)ccc1C |
67,821,824 | CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NS(C)(=O)=O)c2)N=C(C2CCCCC2)c2ccccc21 |
17,805,035 | Cc1cc(C)cc(CS(=O)(=O)Cl)c1 |
68,930,482 | CC(CC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(=O)O |
95,090,271 | C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C#N)cc3)ccc2S1 |
28,821,258 | C[C@H](NC(=O)C(=O)NCc1ccc2c(c1)OCO2)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 |
100,324,339 | CCc1ccc([C@H](C)NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.