CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
90,242,466 | CCCCCCCCCCCCCCN(Cc1ccccc1)c1ccccc1 |
166,646,022 | CNC(=O)C(C)(C)CCC(C)(C)C(=O)N1Cc2ccccc2C#Cc2ccccc21 |
161,689,940 | CSO.Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)O)CC1 |
67,868,450 | O=C(NCCOC(=O)N1CCCCC1)OCCN(C(=O)c1cncc(Br)c1)c1ccccc1 |
97,910,117 | O=C1C[C@@]2(CCN(C(=O)c3ccccc3-c3ncn[nH]3)C2)Oc2ccccc21 |
153,521,776 | CONCC(=O)c1ccc(Cn2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)cc1 |
96,999,732 | COCc1csc(NC(=O)N2CCC[C@@H]2C2CCC2)n1 |
144,176,292 | CC.Cc1nc2cnccn2c1C=O |
413,898 | COC(=O)CSc1ccc(N)cc1 |
90,406,176 | Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(F)ccc3F)[C@H](c3ccccc3)C2)c1 |
68,202,160 | COc1ccc(-c2nc(C(=O)NCCSCc3c(F)cccc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12 |
141,224,884 | CCCCc1nc(Cl)c(C(Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)C(C)(C)N(C)C)[nH]1 |
155,186,409 | Cn1ccc2c(c1=O)C(=O)c1nccc3c1C2=NC1=CCC=CC13 |
163,630,037 | CCC1=C(C)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C |
53,058,937 | CCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21 |
20,899,121 | COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2c(C)nc3ccccn3c2=O)n1C |
170,610,772 | CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(C)cc(Nc3ccccc3)cc21 |
88,418,943 | C=C(C)C(=O)NCCCCCC(=O)N(C(=O)CCCCCNC(=O)C(=C)C)c1ccc(/N=N/c2ccccc2)cc1 |
2,716,837 | COc1ccc(CCn2c(-c3ccc(Cl)cc3)cs/c2=N\c2ccc(C)cc2)cc1OC |
89,691,164 | Cn1c(C2(C#N)CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21 |
154,177,860 | CCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2cccs2)cc1 |
67,676,209 | CC1(C(=O)Nc2ccccc2)C2C=CC(C2)C1C(=O)O |
14,129,268 | CN1CCN(CCCCOc2cccc3c2N(C(=O)c2cccnc2)CCC3)CC1 |
142,941,904 | Cc1cc(Cl)cc2c(=O)cc(C(=O)NC(Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCC4=O)CC3)oc12 |
156,058,177 | C=C/C=C\c1c(C)c2c(C)cccc2n1-c1ccccc1 |
21,289,006 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(C#N)cc21 |
23,069,814 | CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(CC)CC)CC2)/C=C/C1C |
57,595,141 | CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ccccc2CC(=O)O)C2OC(c3ccc(F)cc3)OC21 |
145,529,630 | Clc1ccncn1.[Y] |
161,310,479 | C.CC(C)c1cn(C(C)C)c2nc(N)[nH]c(=O)c12 |
68,465,982 | COC(=O)C1(C)CC(c2ccc3c(C)nn(C4CCCC4)c3c2)=NO1 |
155,065,965 | O=CCCc1nccn1CCC(=O)OCCl |
100,589,506 | CCc1c(Br)cc(C#N)n1-c1nc(C)cs1 |
69,936,298 | O=C(C=Cc1ccc(C(C(=O)O)c2ccc3ocnc3c2)c(Cl)c1)Nc1ccc(F)cc1Cl |
157,376,983 | Nc1nccc(Nc2ccc3c(c2)C(C(=O)CCCCO)=NC3)n1 |
73,356,181 | CNc1ccc(C(C(C)C)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1 |
126,191,049 | CCOc1cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)ccc1OCc1ccc(Cl)cc1 |
118,170,728 | CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@H](C)Cc4ccccc4S3(O)O)c2)nn1 |
170,382,790 | O=S1(=O)NCc2cc(O)ccc2-c2ccc(O)cc21 |
162,151,577 | C.C.CCCC[C@H](C)CNC(=O)C1=Nc2cc(Br)ccc2C1.CCCC[C@H](C)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2[n+]1Cc1ccc(F)cc1.CCCC[C@H](C)CNC(=O)c1[nH]c2ccc(Br)cc2[n+]1Cc1ccc(F)cc1.CCCC[C@H](C)CNC(=O)c1nc2cc(-c3ccc(F)cc3)ccc2n1Cc1ccc(F)cc1.CCCC[C@H](C)CNC(=O)c1nc2cc(Br)ccc2n1Cc1ccc(F)cc1.CF.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2... |
157,169,725 | CCC[C@@H](N[C@H](C)C(=O)N1[C@H](C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.C[C@@H]1C[C@@H]2CCCC[C@@H]2N1 |
57,115,246 | CCCCC(O)(CC=C[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O)C1CC1 |
140,404,794 | COc1cc(N)c(Cl)cc1C(=O)OCC1CCN(C[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)CC1 |
24,740,748 | CCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC |
70,757,509 | Cc1nn(C)c2ncnc(NCc3cc(-c4ccccc4Cl)no3)c12 |
146,332,609 | NC12CC(c3cnccn3)(C1)C2 |
160,422,758 | C.C.C[C@@]1(CO)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1.C[C@]1(CO)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1 |
2,312,310 | Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc(Cl)cc3)nc12 |
16,458,783 | CCc1ccccc1NCc1nc2n(n1)CCCCC2 |
145,992,617 | Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 |
92,167,014 | C[C@@H](C(N)=O)C(=O)c1ccccc1 |
146,398,182 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4S5)n3)cc2)cc1 |
85,586,489 | CCCOP(C)(C)=S |
3,051,940 | Brc1ccc(-c2csc(Nc3ccc(-c4csc(-c5ccccc5)n4)cc3)n2)cc1 |
135,126,892 | O=C(Nc1ccn(C2OC(CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)CCCN2 |
167,457,057 | COC(=O)N1CCC(N(C(=O)Nc2ccc(OC)nc2OC(F)F)c2ccccc2C(C)C)CC1 |
93,991,266 | Cc1noc([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)n1 |
129,914,076 | COc1cc(C)c(C(=O)NN)cn1 |
68,480,958 | COc1ccc(OC)c(S(=O)(=O)C2CCN(c3nc(Cc4cc(OC)c(OC)c(OC)c4)cs3)CC2)c1 |
57,587,578 | CC(=O)Nc1cc(Nc2ccccc2)ccc1/N=N/c1sc(N(C(C)C)C(C)C)n[n+]1C |
140,957,825 | CC(C)(C)CCNC(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(C)(C)C |
126,016,785 | CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)c(=O)n21 |
71,802,141 | Cc1cc(C)n(-c2nc(CCNS(=O)(=O)c3ccc(Br)s3)cs2)n1 |
129,038,672 | CCC(=O)Nc1cccc(CO)c1COc1ccc(C)cc1F |
97,416,282 | N#Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)c1 |
136,669,871 | Cc1noc(C)c1[C@H]1SCC(=O)Nc2c1cnn2Cc1ccc(Cl)cc1 |
69,295,537 | CC1CN(c2c(F)cc(C(=O)O)cc2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C)O1 |
54,447,066 | Cn1ccnc1-c1ccc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@@H]3SC2)cc1Br |
122,542,025 | COC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC)C(=O)OC)C(=O)OC)C(=O)CCOCCOCCOCCOCCNC(=O)c1ccc(NN=C(C)C)nc1)C(=O)OC)C(=O)OC |
154,184,015 | CCOC(=O)C=CCOc1c(C(N)=O)c(CC(=O)N2CCN(C(=O)OCC)CC2)nc2ccccc12 |
68,220,664 | Cc1cc(N2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)n(C)c4c3)C[C@H]2C)ccc1Cl |
142,777,219 | CCN(CC)CCOc1ccc(NC(C)=O)c(Br)c1Cl |
155,061,711 | CC(=O)NCC(=O)NCCS(=O)(=O)CCN[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O |
68,189,299 | Cc1cc(I)cc(F)c1F |
58,090,421 | COCCOCCN1CC2C3=c4c5c6c7c(cc8cc9cc%10cc%11cc%12c%13c(c4c4c5c5c7c8c7c9c%10c8c%11c%13c4c8c75)=C(C3)C%12)CC62C1c1c(F)c(F)c(F)c(F)c1F |
71,913,622 | COc1ccc(CNc2cccc(C(=O)NCCO)c2C)cc1Cl |
2,271,067 | CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccs3)c(OC)c2)SC1=S |
160,673,084 | CC.CC.CC.CC.NCC1CCCN1.O=Cc1ccccc1O.Oc1ccccc1CBr.Oc1ccccc1CNCC1CCCN1Cc1ccccc1O |
125,602,788 | COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 |
66,987,016 | NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3nc[nH]c23)[C@H]2C=C[C@@H]1C2 |
118,097,851 | CC(=O)Sc1nncc(-c2ccccc2)n1 |
22,845,982 | O=C/C=C/[C@@H]1O[C@H]1c1ccccc1C(F)(F)F |
141,228,372 | CCC(CC(=O)OC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
117,695,126 | CCN(C)/C=N/c1cc(Br)c(OCc2ccccc2C(C)C)nc1C |
168,757,407 | N#Cc1ccc(CCc2cccc(C3CCN(Cc4nc5ccc(C6(O)COC6)cc5n4Cc4cncs4)CC3)n2)c(F)c1 |
3,696,840 | [H]/N=C(\N)SCc1cc(C(=O)OC)oc1CC |
59,233,730 | CNC(=O)c1c(-c2ccc(F)cc2)nc2ccc(-c3cccc(C(=O)NC(C)(C)c4ccccc4)c3)cn12 |
157,484,115 | Cc1ccc(Cc2ccc(N3C(=O)C4(C(=O)N(C)C4=O)C3=O)cc2)cc1.Cc1ccc(Cc2cccc(N3C(=O)C4(C(=O)N(C)C4=O)C3=O)c2)cc1.Cc1cccc(Cc2ccc(N3C(=O)C4(C(=O)N(C)C4=O)C3=O)cc2)c1 |
124,241,226 | Cc1ccc(-c2ccc3c([C@H]4CN(Cc5cccc(C)n5)CCN4C)nnn3c2)cc1 |
66,765,475 | CC(c1ccc(F)cc1)N1CCN(C(=O)O)CC1 |
140,327,491 | [H]/N=C1\C(=O)C=CC(=O)C1OC |
156,135,687 | CCC(CC(=O)OC(C)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1 |
161,505,888 | COc1cc(OCc2ccc(-c3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1 |
134,502,279 | Cc1nc(Cc2ncc(Cc3ccccn3)[nH]2)cn1C |
129,208,525 | COC(=O)n1c(Br)c(Br)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)ccc21 |
53,001,611 | Cc1cccc(C)c1Nc1c(C(=O)N2CCSCC2)cnc2ccccc12 |
125,447,882 | Cc1ccc(CNc2cccc(C(=O)N3CCC[C@@]4(CCNC4)C3)c2)s1 |
68,849,441 | CCc1cccc(CC)c1-c1cc(CC)c2c(n1)CCCC2O |
158,171,531 | O=C(O)c1ccc2c(=O)n(-c3ccccc3O)c(=O)[nH]c2c1.O=c1[nH]c(=O)c2c(-c3cccc(O)c3)cccc2[nH]1 |
144,262,031 | ClC1=CC=C(Sc2cnc(C3CCOCC3)o2)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.