CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
124,744,249 | CCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCCc1ccccc1 |
154,199,657 | Clc1cccc2c1ncn2OCCCN1CCCCC1 |
124,704,066 | O=C(O)[C@H]1CN(C(=O)c2[nH]c3ccc(Cl)cc3c2Cl)CCO1 |
159,579,072 | CC(C)(C)CCN1CCC2(CC[C@H](NC(=O)C3CC3)c3ccccc32)CC1.CCC(=O)N[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21.C[C@H](C(=O)N[C@@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21)N1CCCC1=O.[H][H].[H][H].[H][H] |
60,027,652 | COc1c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(O)c(OC)c2occc12 |
54,498,678 | CCOP(=O)(CC(CC(=O)O)CC(C)C)OCC |
146,359,806 | C=CC1C=CC=CC1Cc1ccccc1CC1C=C(N(CC)CC)C=CC1CCC |
163,862,883 | Cc1ccccc1C(=O)NNc1ccc(NC(=S)Nc2ccc(NNC(=O)c3ccccc3C)cc2)cc1 |
122,666,713 | Cc1cc2ccc3ccccc3c2cc1-c1cc2ccc3ccccc3c2cn1 |
155,080,839 | N#Cc1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c(C#N)c3)cc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c1 |
21,256,654 | CCNCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1OC)N1CCN(C2CCCCC2)CC1 |
159,750,750 | C.CC(=O)OCCl.CC(=O)OCS[P@@](=O)(OC[C@H]1OCCC1O)OC1CCO[C@@H]1CO.CC[C@H]1OCCC1OP(O)(=S)OC[C@H]1OCCC1O[Si](C)(C)C(C)(C)C.CC[C@H]1OCCC1O[P@](=O)(OC[C@H]1OCCC1O[Si](C)(C)C(C)(C)C)SCOC(C)=O |
164,985,759 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)N(C)C1COC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S |
137,306,069 | C=Cc1cccc(/N=C(\N=C\N)c2[nH]ccc2CN2CCC(N)CC2)c1 |
163,382,069 | CC(C1CC1)C(C)(C)O.CCc1cccc(NC(=O)c2cccc3c2CCC3)c1C(=O)C(C)C |
429,173 | COc1ccc(-c2c3ccc(OC)cc3n3ccccc23)cc1 |
124,542,709 | CCCCOc1ccc([C@@H]2N[C@@H](c3ccc(OCCCC)cc3)[C@H]3CCC[C@H]2C3=O)cc1 |
22,553,431 | CCOc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1OCC |
151,154,378 | [H]/N=C1/N=C2C(=[N+](C(C)Cl)C(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 |
124,307,792 | CCOc1c(Br)cc(/C=C(/C#N)c2ccccc2F)cc1OC |
212,957 | CCC(Cc1ccco1)C[N+](C)(C)CC |
169,674,702 | COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(C(F)(F)F)c4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3(F)CC3)nc12 |
11,856,282 | O=C(NCCC(C(=O)O)C(O)CCc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 |
70,932,755 | C[C@H](c1ccccc1F)N1C(=O)[C@@H]2CC1CN2C[C@H](N)C(=O)N1C2C[C@H]2C[C@H]1C#N |
130,367,731 | CCC/C=C/[C@@H]1CC[C@H]1COC(C)=O |
138,609,549 | NC(=N\C=C\C(=O)N1CCCCC1)/N=C(\N)NN1CCCC1 |
164,079,971 | C.Clc1ccccc1-c1nc2c([nH]1)CN(C1Cc3cccc(Cl)c3C1)CC2.Clc1ccccc1-c1nc2c([nH]1)CNCC2.O=C1Cc2cccc(Cl)c2C1 |
122,701,128 | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc([C@@H](CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(CCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)CCS(=O)(=O)O)cc2)C(C)C)N2C(=O)C=CC2=O)nn1 |
143,840,221 | CC.CCCC[Sn](CCCC)(CCCC)c1ccc2nc(C(=O)NCCN(CC)CCOc3cccnc3F)cnc2c1 |
42,500,952 | C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CC2 |
51,966,745 | Cc1ccc(S(=O)(=O)[C@H]2CCCC(=O)[C@@H]2C(=O)c2cn(-c3ccccc3)nn2)cc1 |
100,706,033 | Cc1ccccc1OC[C@@H](C)NC(=S)Nc1cccc(Br)c1 |
58,629,188 | O=C(O)C(Cc1ccc(F)cc1)Nc1cc(-c2ccc(OCC3CC3)cc2)ncn1 |
10,800,554 | CCS/C(N)=N\c1cccc(C(F)(F)F)c1 |
158,724,884 | CCOc1ccc(Cc2cc(C3OC(C)C(C)CC3OC(C)=O)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3OC(C)C(O)CC3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3OC(CI)C(C)C(I)C3OC(C)=O)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3OC(CO)C(C)C(O)C3OC(C)=O)ccc2Cl)cc1 |
95,833,625 | O=C(C1CC1)N1CCC(n2nc(C3CC3)ccc2=O)CC1 |
170,736,078 | C=CC(=O)N1CCc2cc(OC)c(-c3ccc(C(F)(F)F)cc3)cc2C1 |
59,688,142 | CNCCC[C@@H](CNC(=O)CCNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1)NC |
10,799,680 | COc1ccc([C@@H]2OC(=O)C[C@H]2C(C)=O)cc1 |
53,915,248 | N[C@H]1Cc2ccccc2[C@H]1Cc1ccc(Oc2ccccc2)cc1 |
140,638,623 | C[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1 |
88,097,816 | O=C1Nc2c(Br)cc(Br)cc2/C1=C/c1ccc(CO)o1 |
154,157,124 | CCNC1=CCC(=[N+]=[N-])c2ccccc21 |
28,331,096 | C[C@@H](NCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1cccs1 |
142,410,695 | C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)[nH]n4)cc3Cl)ccnc2cc1OC |
134,337,059 | CNC(=O)[C@@H](CC=O)c1ccccc1N(C)C |
70,973,387 | CCCCCCCCCCCCc1csc(C(C)(CC)CC)c1 |
154,657,676 | O=c1cc[nH]c2nc(-c3ccc(F)cc3)c(-c3cc(Cl)c4ncsc4c3)nc12 |
66,906,577 | CCOC(=O)CCc1ccc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(OCCCOC)c1 |
9,911,085 | O[C@@H]1[C@H](O)[C@@H](COC(F)(F)F)O[C@H]1n1cnc2c(NCCc3ccncc3)ncnc21 |
169,256,696 | Cc1cc(OC(F)(F)F)c(Cl)cc1B1OC(C)(C)C(C)(C)O1 |
153,796,730 | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2)c(CN2CCC(C)(C)C2=O)c1 |
13,978,711 | CC(C)(C)OC(=O)n1cccc1I |
90,297,778 | c1ccc(-c2c(-c3ccc4c5ccccc5n(-c5ncncn5)c4c3)nn3c(-c4cccs4)cc4ccccc4c23)cc1 |
161,990,953 | O=C(O)CC(C(=O)O)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1 |
22,523,143 | COc1cccc(NC(=O)c2oc3c(c2C)-c2nn(Cc4c(F)cccc4Cl)cc2CC3)c1 |
71,018,850 | N#CCn1c(=O)n([C@@H]2CCC(O)c3ccccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21 |
67,301,008 | CC[C@@](OC(N)=O)(C(=O)c1noc(-c2ccccc2)n1)C(C)(C(=O)N1CCOCC1)C1CCCCC1 |
138,702,213 | CCCOC(=O)N1CC=C(c2cccnc2/N=C(\N)Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)CC1 |
100,642,228 | CCOC1(C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)CCCC1 |
155,380,624 | O=S(=O)(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)N1CCC(O)(c2ccccc2)CC1 |
125,625,049 | COc1cc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c(OC)cc1Cl |
162,719,390 | COC1(c2ccc(F)c(C(F)F)c2)C=CC=C(Cn2cccn2)N1 |
17,431,244 | O=C(CCCSc1nc(CN2CCOCC2)nc2ccccc12)c1cccs1 |
156,837,716 | C/N=C/c1cc(-c2cc(C3CC3)c3c(N)c(SCCCOC)sc3n2)cnc1N.CC |
40,733,413 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 |
68,144,647 | CN(C(=O)O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c2c1CCCC2 |
141,173,999 | Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C3CCCCC3)CC2)cc1 |
124,616,086 | Cc1ccc2nc([C@H]3CCCN(C(=O)c4csnc4C)C3)[nH]c2c1 |
169,980,017 | CC(C)CC1=CCC(O)(c2ccc(C3=CCC4=CN=CC=C(N5CC/C=C(/C(=O)C6CC6)CCC5)C4=C3)cc2)CC1 |
88,987,684 | CC[C@@]1(C)C[C@]23CCC/C(=C\C=C4C[C@@H](O)C(=CCCO)[C@H](O)C4)C2CCC13 |
94,176,956 | O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1CCC[C@H]1c1ccsc1 |
138,554,391 | FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 |
7,189,469 | COc1ccc(OC[C@H](O)CNC(=O)c2nccnc2C(=O)O)cc1 |
154,213,079 | CC(C)(C)OC(=O)N1CCC2CC1Cc1ccccc12 |
92,668,046 | Cc1ccc(CN2C(=O)c3ccccc3C[C@]2(C)C(=O)NC2CCCCCCC2)cc1 |
166,147,866 | CC(=O)c1c(O)cc(C)cc1F |
160,198,152 | CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(C(=O)O)ccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(C(N)=O)ccnc32)C1 |
20,507,460 | C=CN(CCC(CCN)[Si](OC)(OC)OC)Cc1ccccc1 |
170,733,219 | Fc1cc(C2CCCC2)ccc1-c1cnc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1 |
142,804,471 | C#C.C=C.C=O.CN1CCC(CNc2ncc(C(=O)NO)cn2)CC1.Cc1ccc2ccccc2c1 |
23,153,809 | O=C(Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)N1CCCCC1 |
158,514,780 | C1=CC([c-]2cccc2)c2ccccc21.C[CH-]C.[Cl-].[Cl-].[Zr+4] |
12,878,215 | NC(=O)CNCCCCc1ccccc1 |
139,620,235 | Cc1cccc(C)c1C(C)COCC(C)c1c(C)cccc1C |
144,846,367 | NC1CCNCC1.[H]/N=C(\C=N\[H])c1ccc2c(c1Oc1ccccc1)CCC(C)N2C(=O)C1CC1 |
71,136,464 | C[C@@H]1CC[C@H](CCc2cc(N)n3ncc(-c4cnc(C#N)nc4)c3n2)N1C(=O)c1ncn[nH]1 |
154,825,967 | CC(C)C1C(=O)NNCC1N1Cc2ccc(O[C@@H]3CCCNC3)cc2C1 |
51,724,044 | C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCC[C@H]1c1cccs1 |
57,272,308 | CCCCOc1ccc(CCCCCCBr)cc1 |
35,521,564 | Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)[C@H]1C[C@H]1c1ccccc1 |
92,296,467 | Cc1cccc(N2C(=S)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 |
100,816,714 | O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 |
124,159,048 | CCOC(=O)N(c1ccccc1CN1C(=O)/C(=N\Nc2ccccc2)[C@]2(C(C)C)C[C@@H]2[C@H]1C)S(=O)(=O)C(F)(F)F |
54,134,497 | Cc1cc(CCCCCC(CCOCCO)C(=O)O)cc(C(C)(C)C)c1O |
10,976,113 | FC(F)(F)CC[Si](F)(F)F |
5,430,657 | Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C\c3ccc4c(c3)OCO4)c1)C2 |
58,865,969 | O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCC2 |
21,526,666 | CCOC(=O)CCC(Cl)c1ccc(C2CCCCC2)c([N+](=O)[O-])c1 |
129,352,371 | O=C(c1ccoc1Cl)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.