CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
10,168
|
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
|
11,373
|
Nc1ccc2ncccc2c1
|
11,790
|
O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
|
12,492
|
C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
|
12,555
|
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
|
13,399
|
Nc1n[nH]c2ccccc12
|
14,987
|
CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
|
15,548
|
COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
|
15,732
|
c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1
|
16,230
|
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
|
16,231
|
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
|
20,926
|
CCOC(=O)c1cc2cc(OC)ccc2[nH]1
|
24,360
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
|
26,596
|
CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1
|
28,693
|
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
|
31,116
|
CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
|
32,324
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
|
34,312
|
NC(=O)N1c2ccccc2CC(=O)c2ccccc21
|
35,375
|
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
|
44,383
|
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
|
44,600
|
NC[C@@H](CC(=O)O)c1ccc(Cl)cc1
|
51,039
|
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
|
53,276
|
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
|
53,278
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
|
60,699
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
|
62,547
|
Nc1ccc2c3c(cccc13)CC2
|
62,770
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
62,935
|
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
|
62,978
|
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
|
63,204
|
O=c1nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1
|
63,430
|
O=c1nc(-c2ccccc2)c2ccccc2[nH]1
|
64,725
|
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
|
64,798
|
O=C(O)CC(c1ccccc1)c1ccccc1
|
64,961
|
c1ccc2c(c1)[nH]c1cnccc12
|
65,335
|
Clc1ccccc1CN1CCc2sccc2C1
|
65,752
|
O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
|
65,981
|
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
|
66,722
|
O=C(NCCO)c1cc2ccccc2cc1O
|
66,799
|
Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N
|
68,094
|
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
|
68,230
|
CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1
|
68,540
|
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
|
68,546
|
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
|
68,551
|
CN1CCN2c3ccccc3Cc3ccccc3C2C1
|
71,166
|
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
|
71,412
|
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
|
72,276
|
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
|
72,440
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
|
72,574
|
O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
|
72,624
|
COC1=C[C@H]2C3=C([C@H]2C1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c13
|
72,685
|
CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)/C1=N\c1c(C)cc(O)cc1O
|
72,843
|
CN1CCN(Cc2nc3cccc4c3c([n+]2[O-])-c2ccccc2-4)CC1
|
72,894
|
Nc1ccccc1S(N)(=O)=O
|
73,314
|
CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl
|
73,397
|
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC
|
73,453
|
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
|
73,484
|
CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
|
74,592
|
CCN1C(=O)c2cccc3cccc1c23
|
77,553
|
CC(=O)c1cc2ccccc2oc1=O
|
78,735
|
COC(=O)c1cc(OC)c(OC)c(OC)c1N
|
79,336
|
COC(=O)c1ccc(C(=O)OC)c(N)c1
|
79,416
|
O=C(O)c1cc(Cl)c2ccccc2c1O
|
79,869
|
Nc1ccccc1-c1nc2ccccc2[nH]1
|
82,011
|
O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
|
83,887
|
N[C@H](CC(=O)O)C(=O)O
|
88,012
|
Nc1ccc2[nH]ncc2c1
|
92,099
|
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
|
92,112
|
CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32
|
92,249
|
Cc1cc(=O)oc2cc(N)ccc12
|
93,864
|
CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1
|
94,428
|
O=S(=O)(O)c1cc(O)c2c(/N=C/c3ccccc3O)cc(S(=O)(=O)O)cc2c1
|
96,467
|
O=C(O)CCc1ccc(-c2ccccc2)[nH]1
|
97,201
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)cc1
|
97,324
|
O=C(O)CCCSc1ccccc1
|
99,955
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccn1
|
100,603
|
COc1cc2ccccc2c2cc([N+](=O)[O-])oc12
|
100,641
|
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
|
104,999
|
CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
|
105,078
|
CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
|
107,952
|
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
|
108,107
|
N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
|
112,806
|
O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cccc4ccccc34)c(S(=O)(=O)O)cc2c1
|
114,771
|
N/C(=N\Cc1ccc(Cl)c(Cl)c1)NC(=O)c1nc(Cl)c(N)nc1N
|
120,698
|
CN1CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
|
121,216
|
CCN(CC)CCNC(=O)c1ccccc1N
|
122,993
|
Cc1c/c(=N/c2ccc3c(c2)c(N)cc(C)[n+]3C)nc(N)n1C
|
126,437
|
N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
|
135,952
|
CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
|
138,666
|
CC(=O)Nc1cccc2c1C(=O)NC2=O
|
142,766
|
O=C(O)c1ccccc1O.Oc1cccc2cccnc12
|
144,053
|
CN1c2cccc3cccc(c23)N(C)C1(C)C
|
148,869
|
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
|
150,716
|
O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
|
151,582
|
CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
|
155,030
|
CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
|
158,617
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12
|
164,752
|
COc1cc2c(cc1OC)[C@H](C)NCC2
|
165,002
|
COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
|
170,344
|
CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
|
171,296
|
COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.