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chembl-v37-smiles-curated

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smiles
large_stringlengths
3
2.4k
inchikey
large_stringlengths
27
27
heavy_atom_count
int64
3
855
element_symbols
large_stringclasses
432 values
formal_charge
int64
-55
42
mw
float64
40.1
13.2k
alogp
float64
-82.76
102
hba
int64
0
290
hbd
int64
0
130
psa
float64
0
5.66k
qed
float64
0
0.95
molecule_chembl_id
large_stringlengths
7
13
Cc1c(/C=N/NC(=O)c2sc3ccccc3c2Cl)cnn1C
CCBJTZUSIZXOKG-REZTVBANSA-N
22
C,Cl,N,O,S
0
332.816
3.361
4
1
59.28
0.59
CHEMBL3212466
CCN(CC)Cc1ccc(Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1O
BMTCTQWDPOPTQJ-UHFFFAOYSA-N
31
C,F,N,O
0
418.516
5.515
4
2
53.32
0.396
CHEMBL4846549
O=[N+]([O-])c1ccc(-n2c(O)nnc2Sc2ncc([N+](=O)[O-])s2)cc1
PWPAEPVDSKUANZ-UHFFFAOYSA-N
24
C,N,O,S
0
366.34
2.397
10
1
150.11
0.53
CHEMBL448771
O=C(NCc1ccc(OC2CCNCC2)cc1)c1ccccn1
LSPHSMOERLMJEX-UHFFFAOYSA-N
23
C,N,O
0
311.385
2.142
4
2
63.25
0.888
CHEMBL5495498
COc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl
PVLAYILHXSAUPN-UHFFFAOYSA-N
29
C,Cl,N,O,S
0
454.383
3.986
7
1
74.09
0.367
CHEMBL1496428
CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCCn1cc(Br)c(N)nc1=O
JHZCLSXXNVKEMU-UHFFFAOYSA-N
37
Br,C,N,O,P
0
610.571
6.652
7
2
125.9
0.093
CHEMBL1276695
Cc1ccccc1CSc1nc(O)c2c(n1)CCC2
JKJHAQYGPRAOGN-UHFFFAOYSA-N
19
C,N,O,S
0
272.373
3.272
4
1
46.01
0.688
CHEMBL1604237
COC(=O)[C@H](Cc1c[nH]cn1)Nc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
JVPSKGGRSWVYBV-NRFANRHFSA-N
33
C,N,O
0
444.495
3.345
8
2
114.91
0.378
CHEMBL5076880
Cn1c(Cc2ccccc2)nn(C2CC(=O)C3OCC2O3)c1=S
RMXWOMMYDCSPHF-UHFFFAOYSA-N
23
C,N,O,S
0
331.397
1.797
5
0
58.28
0.803
CHEMBL2094701
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3)CC2)c(F)n1
LNZPMMKTRIAVPX-UHFFFAOYSA-N
30
C,F,N,O
0
410.453
1.447
6
2
94.22
0.633
CHEMBL6145838
COc1ccc(CNC(=O)Nc2ccccc2)cc1
DOWGYLFFXJEASR-UHFFFAOYSA-N
19
C,N,O
0
256.305
3.017
2
2
50.36
0.883
CHEMBL1426328
CCOc1nc2cccc(C(=O)NCc3cccc(C)c3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
OCVFNFWPONZCLN-UHFFFAOYSA-N
41
C,N,O
0
543.631
5.569
6
2
110.61
0.247
CHEMBL3221890
Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)c1C
LBEPJXVRUXOVGN-QIKUIUABSA-N
46
C,N,O
0
622.77
4.74
8
6
148.5
0.117
CHEMBL5568972
CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C#N)c2)c(C)c1
UWUJBWTXAQAXJA-SNAWJCMRSA-N
23
C,N,O
0
307.353
3.459
4
1
75.01
0.942
CHEMBL219745
CC(C)[C@H](C)NC1CCN(S(=O)(=O)NCC(F)(F)F)CC1
VJEHAWYVIZTLSA-JTQLQIEISA-N
21
C,F,N,O,S
0
331.404
1.482
3
2
61.44
0.775
CHEMBL4992185
C=CC(=O)Nc1cccc(NC(C)=O)n1
QMSKVFNOISDAPE-UHFFFAOYSA-N
15
C,N,O
0
205.217
1.164
3
2
71.09
0.727
CHEMBL5432751
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)[C@H](C)NC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
JMWJJMCMRRQCSY-MVMRRDPFSA-N
94
C,N,O
0
1,283.302
7.387
20
6
344.2
0.024
CHEMBL525609
Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
BNFRJXLZYUTIII-UHFFFAOYSA-N
25
C,N,O
0
341.407
3.727
3
2
75.63
0.839
CHEMBL18901
CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
AKCHSFSPKORGKI-IWLMWFOOSA-N
67
C,N,O
0
933.121
-0.589
10
1
225.88
0.309
CHEMBL2337565
Cc1ccsc1[C@@H](O)CNC(=O)COc1ccccc1
RLVRIAZZISBRTP-ZDUSSCGKSA-N
20
C,N,O,S
0
291.372
2.285
4
2
58.56
0.858
CHEMBL4895359
CCCOc1c(OC)ccc(-c2cccc(C3=CB(O)OC3)c2)c1C#N
PTIWPFQHKXLLDG-UHFFFAOYSA-N
26
B,C,N,O
0
349.195
3.456
5
1
71.71
0.809
CHEMBL6049888
C#CCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)SC1=S
YKSCLZXRCVZIRW-XFFZJAGNSA-N
19
Br,C,N,O,S
0
354.25
2.989
4
1
40.54
0.504
CHEMBL2018129
COCc1noc(-c2ccc(N(C)Cc3c(C)n[nH]c3C)nc2)n1
OLXBJHICXNEBIF-UHFFFAOYSA-N
24
C,N,O
0
328.376
2.254
7
1
92.96
0.741
CHEMBL3484849
CC(C(N)=O)S(=O)(=O)Cc1ccc(Br)s1
PYJUUDMSMNPYDZ-UHFFFAOYSA-N
15
Br,C,N,O,S
0
312.21
1.299
4
1
77.23
0.91
CHEMBL4531541
Cc1cccc2sc(NS(C)(=O)=O)nc12
CAFIVLNFNMSMFO-UHFFFAOYSA-N
15
C,N,O,S
0
242.325
1.976
4
1
59.06
0.876
CHEMBL1732632
N=C(N)NCC1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCC(=O)Nc2cccc(-c3cnco3)c2)CC1
DQFLGZKQGWZVON-KCHLEUMXSA-N
50
C,N,O
0
689.818
1.755
8
4
198.27
0.212
CHEMBL5194506
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CC[C@H]1N1CCCC1
RDOAFKQFVDDSKQ-FYYLOGMGSA-N
28
C,Cl,N,O
0
417.38
5.146
2
0
23.55
0.687
CHEMBL294832
CC(C)CNS(=O)(=O)c1cc(-c2ccnc(NC(N)=O)c2)cnc1N
LLMJHNBJNRVQQL-UHFFFAOYSA-N
25
C,N,O,S
0
364.431
1.151
6
4
153.09
0.603
CHEMBL5851610
CCCCCCCN(C(=O)Nc1cccc(F)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
RCYHQVAMWMWOCR-UHFFFAOYSA-N
34
C,F,N,O,S
0
486.653
6.753
3
2
69.64
0.272
CHEMBL251420
Oc1ccc(-c2cnc(-c3ccc(O)c(O)c3)o2)cc1O
NMCHVKJWRNDKNB-UHFFFAOYSA-N
21
C,N,O
0
285.255
2.831
6
4
106.95
0.539
CHEMBL3663954
Oc1nc(CSc2nc(-c3ccc(F)cc3)cs2)nc2ccccc12
QDBXLKKRPHKVLM-UHFFFAOYSA-N
25
C,F,N,O,S
0
369.446
4.89
6
1
58.9
0.519
CHEMBL1876108
Fc1cccc(-c2ccc3ncnc(NCC4CC4)c3n2)c1
ABHVNAMEPUWYGR-UHFFFAOYSA-N
22
C,F,N
0
294.333
3.653
4
1
50.7
0.798
CHEMBL5757776
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
LCKYCDCHIPVEQA-UHFFFAOYSA-N
35
C,F,N,O,S
0
511.522
2.97
5
1
98.23
0.641
CHEMBL3693921
C=C(C)C1CC=C(C)/C(=N\NC(=O)CNc2cccc3ccccc23)C1
MICNZKYUSYWNNC-FLFQWRMESA-N
26
C,N,O
0
347.462
4.656
3
2
53.49
0.611
CHEMBL3192778
CC[C@]12CCCn3c(COC)cc(c31)-c1ccccc1NC(=O)CC2
FGHROJSHRIKSBW-OAQYLSRUSA-N
25
C,N,O
0
338.451
4.475
2
1
43.26
0.897
CHEMBL557810
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1
LEQKQJHBOHBESD-UHFFFAOYSA-N
32
C,F,N,O,S
0
456.495
3.109
5
1
84.94
0.591
CHEMBL1712958
CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2
YKJXQZGJGDTEOC-UHFFFAOYSA-N
22
C,O
0
298.382
4.156
3
1
50.44
0.866
CHEMBL297888
N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
YGTWHYDKFQWMCH-DJKKODMXSA-N
21
C,Cl,N,O
0
302.765
2.736
3
3
83.49
0.451
CHEMBL2369277
O=S(=O)(NCCCCCCNCc1ccc(Br)cc1)c1c(Cl)cccc1Cl
FZVAJMBRXNGJLV-UHFFFAOYSA-N
27
Br,C,Cl,N,O,S
0
494.282
5.384
3
2
58.2
0.413
CHEMBL5172588
COc1ccc(N(Cc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC
CNGRWVHOJPNCTB-UHFFFAOYSA-N
31
C,N,O
0
424.505
2.992
6
2
107.53
0.511
CHEMBL4436441
CN(CC(=O)Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
RXJVIUVJSVETNX-UHFFFAOYSA-N
22
C,Cl,N,O,S
0
339.804
1.994
4
1
79.37
0.903
CHEMBL1439398
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl
MGXHZTQMLYFNMR-CRAIPNDOSA-N
31
C,Cl,N,O,S
0
467.975
2.862
7
3
129.48
0.544
CHEMBL2338347
CCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1
LZGHNOQOXAKRFO-VBKFSLOCSA-N
22
C,N,O
0
293.322
3.43
4
0
47.89
0.641
CHEMBL1999015
NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCCC3C(F)(F)F)cc2n1
AOOUGBGXTABIRZ-UHFFFAOYSA-N
30
C,F,N,O
0
417.406
4.667
3
1
59.22
0.628
CHEMBL3913806
Cc1cccnc1C1(C#N)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
IQKHKNUBDIWVOZ-UHFFFAOYSA-N
30
C,N,O
0
402.454
2.759
5
1
98.7
0.72
CHEMBL1800889
N#Cc1c(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4)C3C2=O)sc2c1CCCC2
XZNBMIFJAYRVKG-UHFFFAOYSA-N
33
C,N,O,S
0
455.539
4.55
6
0
73.64
0.542
CHEMBL4978063
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
RSWUWSKXIDLCIR-ULQDDVLXSA-N
33
C,N,O,S
0
494.639
0.145
7
4
124.68
0.242
CHEMBL92512
CC(C)N(Cc1ccccc1F)CC(O)(Cn1cncn1)c1ccc(F)cc1F
FRIGIQWFAGPVQS-UHFFFAOYSA-N
29
C,F,N,O
0
404.436
3.494
4
1
54.18
0.625
CHEMBL514998
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCCC5(CCC(C(=O)NO)CC5)C4)ccc3OCC)nc12
LECHQHPOTZRDEW-UHFFFAOYSA-N
38
C,N,O
0
522.65
3.957
7
3
125.37
0.317
CHEMBL3954259
COc1cc(-n2nccn2)c(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)cn1
CIJUMBGYLOOYPR-RHSMWYFYSA-N
32
C,N,O
0
433.472
2.318
8
0
119.05
0.601
CHEMBL5991643
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
PHXJVRSECIGDHY-UHFFFAOYSA-N
39
C,F,N,O
0
532.57
4.456
5
1
65.77
0.394
CHEMBL1171837
COc1ccccc1/C=C/C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
KQWUWSTUYFLNBI-CMDGGOBGSA-N
27
C,N,O
0
373.365
0.114
7
1
122.62
0.433
CHEMBL1387234
O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12
IOWPKEYIXBBDOQ-UHFFFAOYSA-N
21
C,F,N,O
0
295.224
2.409
4
3
86.46
0.677
CHEMBL405761
COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@H](O)C2)s1
IAMXFFBJSAFZRT-UONOGXRCSA-N
33
C,F,N,O,S
0
473.53
3.694
9
2
119.35
0.556
CHEMBL5440281
O=C(N/C=N/O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
NEEMLKNUOSOEQY-UHFFFAOYSA-N
21
C,Cl,N,O
0
306.669
0.317
6
2
118.82
0.176
CHEMBL306409
CCP(=O)(O)CNC(=O)CP(=O)(O)O
HTPBZFGWXBNAHC-UHFFFAOYSA-N
14
C,N,O,P
0
245.108
-0.472
3
4
123.93
0.485
CHEMBL1207228
CCOc1ccc(S(=O)(=O)[O-])c2cccnc12
YAMVZYRZAMBCED-UHFFFAOYSA-M
17
C,N,O,S
-1
252.271
1.538
5
0
79.32
0.774
CHEMBL2107582
C#CC#CC#CC#C/C=C/C=C/[C@H](C)O
SEWOAXVCCNVTBP-ZRWNYJSNSA-N
15
C,O
0
194.233
1.123
1
1
20.23
0.516
CHEMBL1788253
COc1cc(-c2cccc(OC)c2C)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncccn3)ccc21
MWGFDGCASBVXBR-UHFFFAOYSA-N
39
C,N,O,S
0
542.617
4.883
7
1
112.41
0.312
CHEMBL3914991
COc1cc2nc(CNc3ccccc3)nc(N)c2cc1OC
XLLNBPJTROVOMS-UHFFFAOYSA-N
23
C,N,O
0
310.357
2.841
6
2
82.29
0.754
CHEMBL2397825
CC1=C(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2)NC(=O)N1
LJCQWBUMWFMCBN-UHFFFAOYSA-N
24
Br,C,N,O
0
386.249
3.716
2
3
70.23
0.753
CHEMBL2282118
O=C(CCCCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
ZYOACALDCIBHLM-UHFFFAOYSA-N
22
C,N,O
0
299.326
3.913
4
0
69.44
0.255
CHEMBL3272671
NCc1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1
PYVTVDREUIKJKO-CDZUIXILSA-N
43
C,N,O
0
576.649
4.385
7
1
116
0.208
CHEMBL1183239
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C(=O)N4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
DRKIXPJVJMUXDS-UHFFFAOYSA-N
43
C,F,N,O,S
0
627.695
4.399
7
2
148.48
0.279
CHEMBL4853004
Nc1nc(O)c2[nH]cc(CC3CCCC3)c2n1
YFJGSWQEEMSQEI-UHFFFAOYSA-N
17
C,N,O
0
232.287
1.978
4
3
87.82
0.738
CHEMBL56593
CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cc(Cl)ccn3)C2)cc1
CJDQVTYBAGLOLG-LBPRGKRZSA-N
24
C,Cl,N,O
0
345.83
3.2
4
1
54.46
0.904
CHEMBL3659782
Cc1ccc(-c2nc(NCCCn3ccnc3)nc(O)c2C#N)cc1
ICXSLIHHFXIAAE-UHFFFAOYSA-N
25
C,N,O
0
334.383
2.728
6
2
99.65
0.672
CHEMBL348068
CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOC(=O)CCCC(=O)O)CC2)C1
GYMAOWFZTDIMQR-UHFFFAOYSA-N
42
C,N,O,S
0
608.762
1.418
8
5
206.51
0.084
CHEMBL337532
O=C(Nc1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1)Nc1ccc(C2=NCCCN2)cc1
WHBINYARPSPPGB-UHFFFAOYSA-N
37
C,N,O
0
495.587
4.063
6
5
119.01
0.354
CHEMBL585421
O=C(CN1CCCCC1)Nc1cc(-n2cccn2)c2[nH]c3c(-n4cccn4)cc(NC(=O)CN4CCCCC4)cc3c2c1
SFKZFNONWZZMHR-UHFFFAOYSA-N
43
C,N,O
0
579.709
4.541
6
3
116.11
0.249
CHEMBL2031780
C=CCNC(=S)N/N=C(\c1cccc([N+](=O)[O-])c1)c1ccccn1
YMSLWZQUSVQXCX-XDJHFCHBSA-N
24
C,N,O,S
0
341.396
2.392
5
2
92.45
0.276
CHEMBL396764
CC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N(C)C
IVWPFVKCRGIWHG-UHFFFAOYSA-N
24
C,N,O
0
326.396
2.871
3
2
69.64
0.856
CHEMBL358871
O=[N+]([O-])c1ccc(OP2(=O)COCCO2)cc1
PNKYSTYPFQRACP-UHFFFAOYSA-N
17
C,N,O,P
0
259.154
2.171
6
0
87.9
0.469
CHEMBL1499167
CC1CCN(c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1
VBWQDDRNZWKFLM-SDBHATRESA-N
26
C,N,O
0
364.406
-0.744
9
4
142.78
0.553
CHEMBL1873094
Cc1cc(=O)oc2c3c(ccc12)O/C(=C\c1ccccn1)C3=O
LFHHCXNSFJYNPR-ZROIWOOFSA-N
23
C,N,O
0
305.289
3.113
5
0
69.4
0.51
CHEMBL4762422
Fc1ccc(CCNCc2ccc(Br)cc2)cc1
YWIAFEAFHLWAOT-UHFFFAOYSA-N
18
Br,C,F,N
0
308.194
3.921
1
1
12.03
0.826
CHEMBL1307800
COc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6C[C@H]7CC[C@@H]6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1Cl
MOQQBCVGGOTYTF-OGSSDNIRSA-N
44
C,Cl,N,O
0
611.146
5.899
6
1
100.43
0.246
CHEMBL6022245
CCOC(=O)CSCCNC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
TZDIEBNEJZSLIV-UHFFFAOYSA-N
30
C,Cl,N,O,S
0
483.08
5.467
7
1
79.19
0.275
CHEMBL3133566
Cc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c(-n2nccn2)c1
YJIJGNIVTXUULB-QFIPXVFZSA-N
31
C,F,N,O
0
422.439
3.882
4
1
79.7
0.543
CHEMBL6029599
COc1ccc(C(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)c(OC)c1
WWNOVZSNNRYKIA-UHFFFAOYSA-N
32
C,Cl,N,O
0
452.942
4.531
6
1
76.58
0.592
CHEMBL1775238
COc1ccc([C@@H]2SCc3c(CO)c(CO)c(C)n32)cc1
MKRXGEMFSSUZCH-INIZCTEOSA-N
21
C,N,O,S
0
305.399
2.583
4
2
54.62
0.911
CHEMBL5639698
N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCCF)nn12
WPPDKPCNSUZWST-UHFFFAOYSA-N
28
C,Cl,F,N
0
398.804
4.284
4
0
71.8
0.503
CHEMBL5754675
Cc1ccc(-c2cc3ccc(O)cc3o2)o1
NBFBFFIJCRHPMI-UHFFFAOYSA-N
16
C,O
0
214.22
3.707
3
1
46.51
0.671
CHEMBL2041891
O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(F)cc1
XRVNKRBPHWHGFG-UHFFFAOYSA-N
22
C,F,N,O,S
0
343.401
2.205
4
1
74.68
0.836
CHEMBL2010961
CN1CCC(N(C)C2CCC(=O)NC2=O)CC1=O
QHALYAQMEVYPRL-UHFFFAOYSA-N
18
C,N,O
0
253.302
-0.656
4
1
69.72
0.664
CHEMBL5885983
CCCCCN(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
JPXVSGRVNQTELH-UHFFFAOYSA-N
40
C,N,O
0
546.668
5.47
5
3
111.21
0.133
CHEMBL328477
CC1(C)C(Cc2ccc(C#N)cc2)C(=[N+]2CCCC2)C=CN1Cc1ccccc1
XPNQESPKUVXHKO-UHFFFAOYSA-N
29
C,N
1
384.547
4.772
2
0
30.04
0.711
CHEMBL4759661
Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cccc2n1
UVNWEBGFOOULDH-UHFFFAOYSA-N
30
C,Cl,N,O,S
0
447.948
2.927
7
2
124.43
0.615
CHEMBL251436
O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1cccnc1
XQWUCJXIGZVGRN-ILZDJORESA-N
30
C,N,O
0
408.462
1.464
7
2
115.05
0.608
CHEMBL2138181
O=C(Cc1ccccc1O)N[C@@H](Cc1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
MRDWYGDOLHXHQJ-WDYNHAJCSA-N
40
C,N,O
0
536.628
4.247
5
3
104.73
0.235
CHEMBL1958006
COc1ccc(CN2CC(C)OC3(CCOC3)C2)cc1Cl
KHQUGZFXHNGOBZ-UHFFFAOYSA-N
21
C,Cl,N,O
0
311.809
2.728
4
0
30.93
0.859
CHEMBL5008558
CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccc(CCNS(=O)(=O)c3cccnc3)cc2)cc1
DBGPUSVWRDGQFP-UHFFFAOYSA-N
35
C,N,O,S
0
496.589
3.696
6
2
117.7
0.442
CHEMBL4443031
CNc1nc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)ncc1C
QMMVOLBVIJNMFI-UHFFFAOYSA-N
27
C,F,N,O
0
380.33
2.727
7
1
86.98
0.674
CHEMBL5813181
CC(C)(C)c1ccc(N2C(=O)CC(c3ccccc3)C2=O)cc1
KFKFNVZAQIXXDZ-UHFFFAOYSA-N
23
C,N,O
0
307.393
4.031
2
0
37.38
0.786
CHEMBL1701536
COc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)c1ccc(O)cc1)[C@H]1CCCN21
GXUJXMQVMBPBPH-YFVAEKQCSA-N
27
C,N,O
0
364.445
3.587
4
1
53.01
0.885
CHEMBL5193212
O=C(/C=C/c1ccc(F)cc1)N1CCN(c2nn3cnnc3c3ccccc23)CC1
GXOZLMRNJIOGOF-JXMROGBWSA-N
30
C,F,N,O
0
402.433
2.779
5
0
66.63
0.493
CHEMBL3237135
Cc1ccnc(Nc2ccc(Oc3ncccc3-c3ccccc3)cc2)c1
CGIAIDAOVGEVPI-UHFFFAOYSA-N
27
C,N,O
0
353.425
5.988
4
1
47.04
0.479
CHEMBL3656321
CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O
WXPFEUZSXYUAAH-KBPBESRZSA-N
26
C,N,O,S
0
381.454
-0.311
6
5
138.59
0.354
CHEMBL1078727
Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
NMXULASZNZVLNY-UHFFFAOYSA-N
23
C,N,O,S
0
331.393
3.201
5
1
72.47
0.624
CHEMBL1426424
Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
IEMZXGFKOZXEQP-AWEZNQCLSA-N
22
C,N,O
0
304.39
3.333
3
1
58.64
0.911
CHEMBL1864234
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Dataset Card for Curated ChEMBL SMILES Dataset (lovingscience/chembl-smiles-curated)

This dataset is a reproducibly cleaned, deduplicated, and split ChEMBL SMILES dataset built for training molecular generative models and chemical space mapping tools (such as Imolgen and Navifold).

Dataset Pipeline Provenance & Configuration

  • ChEMBL Release Version: 37
  • RDKit Version: 2026.03.6
  • Deduplication & Split Seed: 42
  • Split Ratios: Train (80.0%) / Validation (10.0%) / Test (10.0%)

Curation Funnel Summary

Step Description Records in Records out Removed
0 Raw ChEMBL release (version 37) — 2,897,819 —
1 Parse SMILES (RDKit) 2,897,819 2,897,804 15 failed to parse
2 Largest-fragment selection (salt stripping) 2,897,804 2,897,804 — (informational: 120,713 multi-fragment structures stripped)
3 Drop degenerate (no-carbon / <3 heavy atoms) 2,897,804 2,897,446 358 dropped as non-organic / <3 heavy atoms
4 Deduplicate by InChIKey 2,897,446 2,788,772 108,674 duplicate structures removed
5 Split train/validation/test 2,788,772 2,788,772 — (train: 2,231,017, val: 278,877, test: 278,878)

Split Summary

  • Train: 2,231,017 records
  • Validation: 278,877 records
  • Test: 278,878 records
  • Total Unique Molecules: 2,788,772 records

Element Frequency Distribution (Final Cleaned Dataset)

Element Molecule Count Frequency (%)
C 2,788,772 100.00%
O 2,618,950 93.91%
N 2,617,807 93.87%
S 863,815 30.97%
F 636,333 22.82%
Cl 489,493 17.55%
Br 108,040 3.87%
P 38,312 1.37%
I 13,904 0.50%
B 6,703 0.24%
Se 3,777 0.14%
Si 3,673 0.13%
H 1,353 0.05%
As 247 0.01%
Te 167 0.01%
At 18 0.00%
Al 17 0.00%
Zn 9 0.00%
Na 8 0.00%
Ag 3 0.00%
Ca 1 0.00%
Mg 1 0.00%

Heavy Atom Count Summary & Percentiles

Metric Heavy Atom Count
Min 3
25th Percentile (P25) 23
Median (P50) 28
75th Percentile (P75) 34
90th Percentile (P90) 41
95th Percentile (P95) 50
99th Percentile (P99) 100
Max 855

Column Schema

Each split (train.parquet, validation.parquet, test.parquet) contains the following columns:

  • smiles (string): Standardized, isomeric canonical SMILES string of the largest fragment.
  • inchikey (string): Standardized InChIKey (27 characters), used as primary deduplication key.
  • heavy_atom_count (int64): Heavy atom count of the molecule.
  • element_symbols (string): Comma-separated list of distinct element symbols present in the molecule (e.g. "C,N,O").
  • formal_charge (int64): Net sum of formal charges across all atoms in the molecule.
  • mw (float64): Molecular weight of the freebase.
  • alogp (float64): Calculated logP (Wildman-Crippen).
  • hba (int64): Number of hydrogen bond acceptors (Lipinski).
  • hbd (int64): Number of hydrogen bond donors (Lipinski).
  • psa (float64): Topological polar surface area.
  • qed (float64): Quantitative Estimate of Drug-likeness.
  • molecule_chembl_id (string): Primary ChEMBL compound identifier (e.g. "CHEMBL25").
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Number of rows:
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Total file size:
404 MB