CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
51,982,926 | Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)o1 |
47,046,787 | Cc1ccc([N+](=O)[O-])c(OC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)c1 |
23,522,417 | CCCCCCCCCCCC(=O)NCS(=O)(=O)O |
54,599,984 | CCN(CC)CCOc1ccc(C(=O)/C=C\c2ccc(Cl)cc2Cl)cc1 |
164,530,021 | Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(Cl)c1Cl |
146,319,481 | Cc1cc(C)cc(N(c2ccc(C3CCCCC3)cc2)c2cc(C34CC5CC(CC(C5)C3)C4)cc(N(c3ccc(C4CCCCC4)cc3)c3cc(C)cc(C)c3)c2Cl)c1 |
22,315,056 | CCN(CC)C(C)NC=O |
20,545,321 | CCC(COC)Nc1ncnc2ccccc12 |
1,082,216 | COc1ccc(C2(CNC(=O)c3ccccc3Cl)CCCC2)cc1OC |
141,343,785 | COc1cccc(-c2ccc3nc(-c4c(OC)cccc4-c4ccccc4)ccc3c2)c1 |
154,234,438 | CN(CCC=O)CCS(=O)(=O)O |
86,740,066 | CC(C)(C)c1cc(C(=O)NC=O)no1 |
71,363,850 | CCCCNC(=O)ON=C(C#N)C(=O)NC(N)=O |
46,354,696 | CCOc1ccc(CNC(=O)CCc2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1 |
88,535,185 | [B]c1c(O)cc(C(=O)OC)cc1O |
145,017,861 | C/C=c1/[nH]cc/c1=C(\C)CCC.C1CCC2(C1)CNCCO2.C=CC.C=O.C=O.CCCC.CCCCC1CC(C)C1 |
156,540,515 | CCCNCCN1CCC(c2noc3cc(F)ccc23)CC1 |
125,012,992 | CNc1cc([C@H]2CCCN2Cc2cnn(C)c2)nc(C)n1 |
71,644,006 | N[C@H]1CCN(CC(=O)c2cccs2)C1 |
158,216,703 | C.C.C.C.C.C.C.C.COC.COC(=O)C1([Se]c2ccccc2)CC(=C(F)F)[C@@H](C)C1.COC(=O)[C@H]1CC(=C(F)F)[C@@H](C)C1.C[C@H]1CC([Se]c2ccccc2)(C(=O)O)CC1=C(F)F.N[C@H]1C=C(C(=O)O)CC1=C(F)F.N[C@H]1CC([Se]c2ccccc2)(C(=O)O)CC1=C(F)F.N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F.O=C(O)C1=C[C@H](Cl)C(=C(F)F)C1.O=C(O)C1=C[C@H](Cl)C(=C(F)F)C1.O=C(O)c1ccccc1S |
58,217,037 | CO[C@@H]1CC[C@H](CN2C(=O)Cc3ncc(-c4cnc5[nH]ccc5c4C)cc32)OC1 |
72,020,583 | COc1cc(C2(C(=O)NS(C)(=O)=O)CCCC2)ccc1C |
11,419,384 | CN(C(=O)Oc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1)c1ccccc1 |
161,424,327 | COc1ccc(C)c(Cl)c1F.Cc1cccc(F)c1Cl |
67,860,640 | CCOC(=O)CCCCCCC1C(=O)N(Cc2ccccc2)C(=O)N1N(CC)C1(OC(C)=O)CCCCC1 |
59,601,005 | c1ccc(N(c2ccc(-c3ccc(-c4cc5ccccn5c4)cc3)cc2)c2cccc3ccccc23)cc1 |
159,655,865 | CC(C)(C)OC(=O)NCCN.CC1(C)CCC(C=O)CC1.CC1(C)CCC(CCCCNC(=O)OC(C)(C)C)CC1 |
88,430,561 | C#CCSC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@H]2SC1 |
60,094,601 | CC(=O)Nc1cc2c(C(=O)Nc3ccc(C#N)cc3C(=O)O)noc2cc1-c1ccc(N(C)C(C)=O)cc1C |
14,487,041 | C=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)O)C1CC3O |
135,449,275 | COc1ccc(OC)c(/N=C/C2=C(O)CC(C)(C)CC2=O)c1 |
166,726,195 | CC(C)C1Oc2cc(S)ccc2-c2c1cc(C(=O)O)c(=O)n2C1CCC1 |
140,189,903 | COc1ccc(-c2cc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)N3CCN(C(=O)O)CC3)nc(-c3ccccc3)n2)cc1 |
155,000,862 | CC1=CC=C(C2(c3ccc(C)cc3)c3ccccc3Cc3c(N(c4cccc5c4oc4ccccc45)c4cccc5sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c45)cccc32)CC=C1 |
170,076,108 | CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)C4CC4C#N)n[nH]3)C2)CC1 |
58,683,368 | O=C(O)CC(NC(=O)CI)C(=O)N1CCCCCC1 |
5,812,795 | CCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2cccc(Br)c2)c1 |
121,347,031 | O=C(NCc1ccccn1)O[C@]1(O)CCCN(Cc2cccc(F)c2F)C1=O |
142,042,635 | CCCC(CC)CC(C=O)CC=O.CCCOCCNC |
42,551,846 | COc1ccc(/C(CNC(=O)OC(C)(C)C)=N\O)cc1 |
1,847,653 | CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)cc(Cl)c1 |
70,657,897 | CCCCOC(C)c1c[nH]c2nc(Nc3ccc4cn[nH]c4c3)nc(N)c12 |
169,179,195 | CCNc1cc(C2(C(=O)OC)CC(C)C2)nc(Cl)n1 |
126,211,900 | COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 |
153,718,555 | Brc1cc(Br)c2c(c1)NC=CN2 |
22,108,771 | Cc1ccccc1Nc1nc(CSc2nnc(C3CC3)n2C2CC2)cs1 |
134,351,851 | c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4O5)c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1 |
13,917,719 | CC(CC(O)CC(C)(C)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C |
22,050,735 | Cc1cccc(COC2CCN(Cc3cccc(F)c3)C(=O)C2Br)c1 |
164,792,365 | CN(C(=O)C1CCC1)c1cnc(C2CCCCC2)s1 |
158,693,054 | CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F)c1=S.CC(F)(F)C(F)(F)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)F)c1=S.CC(F)(F)Cn1c(S)c(S)n(CC(F)(F)F)c1=S.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F... |
146,800,426 | C[C@@H](Oc1ccc(Cc2ccccc2)cc1)C1=Nc2c(ccnc2CNCC2CCNCC2)C(=O)C1 |
170,137,867 | c1ccc(N(c2ccc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2)c2cccc3sc4ccccc4c23)cc1 |
3,294,071 | CCOC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 |
68,577,485 | COCCCN1C(=O)COc2ccc(COC3C(c4ccc(O)cc4)C(O[Si](C(C)C)(C(C)C)C(C)C)CN(C(=O)O)C3Cc3ccccc3)cc21 |
19,855,341 | CCCCCCC(C)(C)c1ccc(C2CCCC(=O)C2CCCO)c(O)c1 |
157,327,387 | C.C.CC(C)(C)OC(=O)N1CC(O)C(F)C1.CC(C)(C)OC(=O)N1CC2OC2C1 |
156,637,180 | CCOc1ccc(-c2nc3c4ccccc4nc(N)n3n2)cc1.O=C1CCCCCN1 |
221,404 | CCCCCN(C=O)c1ccccc1 |
98,182,287 | CSc1ccccc1NC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1 |
140,253,064 | CC1CN(CC(=O)NC2C3CC4CC2CC(CC(N)=O)(C4)C3)S(=O)(=O)N(c2ccc([N+](=O)[O-])cn2)C1 |
97,977,222 | Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccncc2)C(=O)CS[C@@H]3c2cccs2)c1 |
68,887,957 | COC1(C(=O)N2CC(=O)C3C2CCN3C(=O)C(CC(C)C)NC(=O)c2ccc(N(C)C)cc2)CCCCC1 |
138,628,326 | CC(=O)NC(CC(C)(C)C)C(=O)N1C[C@H](C)N(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2)C[C@H]1C |
66,628,338 | COc1nc2n(n1)C(c1ccc(C#N)cc1)C(C(=O)O)=C(C)N2c1cccc(C(F)(F)F)c1 |
117,876,640 | Cc1nc2cnc3cc(F)c(-c4ccc(Oc5cccn(C)c5=O)cc4Cl)cc3c2n1C1CCN(C(N)=O)CC1 |
153,853,118 | CCOc1cccc(C(OCCC(C)N)C(=O)c2ccccc2)c1 |
141,985,383 | C=CN1CC1.CC1=C(c2ccc(O)cc2)COc2cc(O)ccc21 |
42,554,301 | CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CC1 |
132,043,410 | CC(=O)N(c1cn(Cc2ccc(Cl)c(Cl)c2)[nH]1)C1CCN(CCc2ccccc2)CC1 |
58,215,327 | O=C1CN(C(=O)Cn2ccc3ccc(Cl)cc32)CCC1c1ccc(S(=O)(=O)Nc2ncns2)cc1 |
160,494,902 | Cc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc5ccccc5c43)cc2)cc1.Cc1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1.Clc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc3ccccc3c21 |
155,128,157 | CNC(Cc1ccc(C(F)(F)F)cc1F)C(=O)O |
124,375,579 | N#CN1CCC[C@@H]2[C@@H]1[C@@H](CCCBr)CN1C(=O)CCC[C@@H]21 |
124,849,225 | Cc1cn2c(=O)cc(CN3CCCC[C@@H]3CCn3ccnc3C)nc2s1 |
145,463,112 | C#C.CC.CCC.COC(C)C.COC(NC(C)C(=O)O)N(C)Cc1csc(C(C)C)n1 |
67,587,441 | COC(=O)C(C)NC(=O)CC1CC1.CSCCC(NC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)OCC(C)C |
141,298,713 | Cc1ccc2c(C#N)c(C3=CC=CCN3C3(C(F)(F)F)CC3)n(C3CCCC3)c2c1 |
121,393,545 | Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)C3COC(C)(C)O3)n2)cn1 |
170,392,912 | Cc1ccc(OCCC(C)C)cc1-c1cc(Oc2ccc(N3CCN(C)CC3)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1 |
153,729,741 | NC(=O)c1c(-c2cc(-n3cccn3)nc(-c3ccco3)n2)ccc2ccccc12 |
1,642,901 | COc1ccc(OCCCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 |
76,314,536 | N#C/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1 |
388,741 | CCN(CC)CCC(=O)c1ccc(Oc2ccc(C)cc2)cc1 |
20,364,515 | OC1(c2ccc(Br)cc2)CCCNC1 |
58,367,270 | C=S(C)(=O)CCN[C@H]1CCc2c(-c3cnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21 |
166,816,426 | C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4c(O)cccc4F)c(F)cc32)C1 |
21,363,564 | COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(Cc2ccc4ccccc4c2)C3)cc(OC)c1OC |
95,354,742 | O[C@@H](CNCCn1cccn1)COc1ccc2ccccc2c1 |
64,038,872 | CC(C)(C)Oc1cc(N)ccc1Cl |
3,053,393 | CC(C)(CNC(=O)c1cccnc1)Oc1ccc(Cl)cc1 |
164,729,660 | CCc1cc(CN2CCC3(CC[N+](C)(S(C)(=O)=O)C3)C2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 |
84,584,943 | O=C(NC1CC(c2ccccc2)C1)c1ccccc1Cn1cncn1 |
97,581,560 | CCC[C@@H](NC(=O)NCc1ncnn1C)c1ccccc1 |
54,739,771 | Cc1cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 |
154,933,829 | CC(=O)NC(NC(N)=O)C(N)=O |
169,800,327 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1 |
141,145,601 | COC(=O)C1CC2=C(C=C(O)C(=O)C2)N1 |
163,967,415 | CCC1C[C@]1(NC(=O)C1(C)CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(=O)O |
162,593,597 | Cc1cccc(C(F)(F)F)c1C(=O)n1nc(I)c2ccc(C(=O)N(C)C)cc21 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.