Datasets:
raphavlas
/
zinc20

Dataset card Data Studio Files
xet
Community
1
smiles
stringlengths
11
107
zinc_id
int64
1.05k
2.36B
inchikey
stringlengths
27
27
mwt
float64
250
567
logp
float64
-0.5
6.52
reactive
int64
0
0
purchasable
int64
10
10
tranche_name
stringclasses
1 value
features
stringclasses
12 values
canonsmiles
stringlengths
11
110
isSmilesEqual
bool
2 classes
generic_scaffold
stringlengths
11
55
scaffold
stringlengths
0
52
rdkit_WT
float64
250
567
rdkit_MR
float64
32.9
152
rdkit_LogP
float64
-0.5
6.52
rdkit_HA
float64
0
10
rdkit_HD
float64
0
6
Cc1nc(CCN2CCC(=O)N[C@@H](C(C)C)C2=O)cs1
226,393,767
JHAFXFBYLBCCAG-ZDUSSCGKSA-N
295.408
1.367
0
10
CDAE
null
Cc1nc(CCN2CCC(=O)N[C@@H](C(C)C)C2=O)cs1
true
CC1CCC(CCC2CCC(C)CC(C(C)C)C2C)C1
O=C1CCN(CCc2cscn2)C(=O)CN1
295.408
78.5207
1.36712
4
1
C[C@H]1CCCC[C@@]1(O)CNC1(C(=O)O)CC2(CC2)C1
2,350,666,976
SXENHCNWOUTFES-XHDPSFHLSA-N
267.369
1.915
0
10
CDAE
null
C[C@H]1CCCC[C@@]1(O)CNC1(C(=O)O)CC2(CC2)C1
true
CC1CCCCC1(C)CCC1(C(C)C)CC2(CC2)C1
C1CCC(CNC2CC3(CC3)C2)CC1
267.369
71.8523
1.9146
3
3
CCCNC[C@H](C)CNC(=O)c1ncccc1OC
1,732,367,492
KATDYVPVLPXSKV-NSHDSACASA-N
265.357
1.456
0
10
CDAE
null
CCCNC[C@H](C)CNC(=O)c1ncccc1OC
true
CCCCCC(C)CCC(C)C1CCCCC1CC
c1ccncc1
265.357
75.4469
1.4557
4
2
O=S1(=O)C[C@H]2[C@H]([C@H](O)C[C@@H]3CCCCC3(F)F)[C@H]2C1
2,117,953,921
SYMKRJINSIZJHH-PREPNJAASA-N
294.363
1.854
0
10
CDAE
null
O=S1(=O)C[C@@H]2[C@H](C1)[C@H]2[C@H](O)C[C@@H]1CCCCC1(F)F
false
CC(CC1CCCCC1(C)C)C1C2CC(C)(C)CC21
O=S1(=O)CC2C(CCC3CCCCC3)C2C1
294.363
66.6526
1.8535
3
1
CCO[C@@H]1C[C@@H]2CN(C(=O)C[C@]3(C)CCN3)C[C@H]21
2,221,985,774
BDWQICKVWZTIRI-BYNQJWBRSA-N
252.358
1.012
0
10
CDAE
null
CCO[C@@H]1C[C@@H]2CN(C(=O)C[C@]3(C)CCN3)C[C@H]21
true
CCCC1CC2CC(C(C)CC3(C)CCC3)CC12
O=C(CC1CCN1)N1CC2CCC2C1
252.358
69.2327
1.0119
3
1
OCc1ccc(Br)c(N[C@@H]2C[C@@H]2CO)n1
1,974,522,548
DFGDAQHFAIVASF-HZGVNTEJSA-N
273.13
1.129
0
10
CDAE
null
OCc1ccc(Br)c(N[C@@H]2C[C@@H]2CO)n1
true
CCC1CCC(C)C(CC2CC2CC)C1
c1ccc(NC2CC2)nc1
273.13
60.4633
1.1291
4
3
CN1CCN(C(=O)COc2ccccc2CN)CC1(C)C
110,703,182
YITHAQXMWODKNF-UHFFFAOYSA-N
291.395
1.077
0
10
CDAE
null
CN1CCN(C(=O)COc2ccccc2CN)CC1(C)C
true
CCC1CCCCC1CCC(C)C1CCC(C)C(C)(C)C1
O=C(COc1ccccc1)N1CCNCC1
291.395
83.1174
1.0767
4
1
C[C@@H]1[C@H](OCCC[C@@H]2C[C@@H]2C(=O)O)C2CCN1CC2
2,337,531,157
UPLRXQDNJUBSJC-ZZVYKPCYSA-N
267.369
1.987
0
10
CDAE
null
C[C@@H]1[C@H](OCCC[C@@H]2C[C@@H]2C(=O)O)C2CCN1CC2
true
CC(C)C1CC1CCCCC1C2CCC(CC2)C1C
C(COC1CN2CCC1CC2)CC1CC1
267.369
71.9658
1.9866
3
1
CC(C)Cn1cnc([C@@H](O)[C@]2(C)CCCCO2)n1
2,041,466,227
AEHJZVNUWNBQDM-YPMHNXCESA-N
253.346
1.927
0
10
CDAE
null
CC(C)Cn1cnc([C@@H](O)[C@]2(C)CCCCO2)n1
true
CC(C)CC1CCC(C(C)C2(C)CCCCC2)C1
c1nc(CC2CCCCO2)n[nH]1
253.346
68.0278
1.9267
5
1
COc1c(C)cnc(C[C@@H](O)CCn2ccnc2)c1C
396,009,604
AIGFHLAVCDCIMS-ZDUSSCGKSA-N
275.352
1.897
0
10
CDAE
null
COc1c(C)cnc(C[C@@H](O)CCn2ccnc2)c1C
true
CCC1C(C)CCC(CC(C)CCC2CCCC2)C1C
c1ccc(CCCCn2ccnc2)nc1
275.352
76.8178
1.89724
5
1
C[C@H](CN(C)C(=O)N1CC=C[C@@H](C(=O)O)C1)C(C)(F)F
2,171,899,382
VCAQBSDKSDKLGV-NXEZZACHSA-N
290.31
1.902
0
10
CDAE
null
C[C@H](CN(C)C(=O)N1CC=C[C@@H](C(=O)O)C1)C(C)(F)F
true
CC(C)C1CCCC(C(C)C(C)CC(C)C(C)(C)C)C1
C1=CCNCC1
290.31
69.6498
1.9021
2
1
CN(CCCN[C@@H]1CCCNCC1)C(=O)OC(C)(C)C
227,611,775
HHLMCUDCBGNMFR-CYBMUJFWSA-N
285.432
1.975
0
10
CDAE
null
CN(CCCN[C@@H]1CCCNCC1)C(=O)OC(C)(C)C
true
CC(CCCCC1CCCCCC1)C(C)CC(C)(C)C
C1CCCNCC1
285.432
81.9924
1.9751
4
2
COCCNCc1cccnc1N1C[C@@H](F)C[C@@H]1C
2,104,016,207
XPABCKURIGWQQB-AAEUAGOBSA-N
267.348
1.754
0
10
CDAE
null
COCCNCc1cccnc1N1C[C@@H](F)C[C@@H]1C
true
CCCCCCC1CCCCC1C1CC(C)CC1C
c1ccc(N2CCCC2)nc1
267.348
74.1407
1.7543
4
1
Cc1nccn1CCN(C)C(=O)C1(C(N)=S)CC(C)C1
2,159,986,513
IEIMVAAJJSTNNT-UHFFFAOYSA-N
294.424
1.352
0
10
CDAE
null
Cc1nccn1CCN(C)C(=O)C1(C(N)=S)CC(C)C1
true
CC1CC(C(C)C)(C(C)C(C)CCC2CCCC2C)C1
O=C(NCCn1ccnc1)C1CCC1
294.424
82.2174
1.35232
4
1
CCSCC[C@@H](C)NC(=O)NCCC1(CN)CC1
593,707,678
OAKBSYKOSYIAQL-LLVKDONJSA-N
273.446
1.946
0
10
CDAE
null
CCSCC[C@@H](C)NC(=O)NCCC1(CN)CC1
true
CCCCCC(C)CC(C)CCCC1(CC)CC1
C1CC1
273.446
78.9508
1.9463
3
3
CCO[C@@H](CC(=O)N[C@@H]1CN(C)CC1(C)C)C(C)C
1,420,018,719
VSZYNLIRKRJXCD-QWHCGFSZSA-N
270.417
1.894
0
10
CDAE
null
CCO[C@@H](CC(=O)N[C@@H]1CN(C)CC1(C)C)C(C)C
true
CCCC(CC(C)CC1CC(C)CC1(C)C)C(C)C
C1CCNC1
270.417
78.0777
1.894
3
1
C[C@@H]1OCC[C@H]1C[C@]1(OCCN)C[C@@H]2OCC[C@@H]21
2,313,452,942
AWQAOWCUTFSYJN-PEDHHIEDSA-N
255.358
1.324
0
10
CDAE
null
C[C@@H]1OCC[C@H]1C[C@]1(OCCN)C[C@@H]2OCC[C@@H]21
true
CCCCC1(CC2CCCC2C)CC2CCCC21
C1CC(CC2CC3OCCC23)CO1
255.358
68.3394
1.3244
4
1
CCCC=C[C@H](O)C(=O)NCC1(C)CCN(C)CC1
2,053,309,927
BEPKDEXLSQLNEV-ZDUSSCGKSA-N
268.401
1.552
0
10
CDAE
null
CCCC=C[C@H](O)C(=O)NCC1(C)CCN(C)CC1
true
CCCCCC(C)C(C)CCC1(C)CCC(C)CC1
C1CCNCC1
268.401
77.9025
1.5517
3
2
C[C@H](N)Cc1c(F)cncc1OC[C@H]1CCOC1
2,223,480,048
GECMRUCGEXDDIM-UWVGGRQHSA-N
254.305
1.526
0
10
CDAE
null
C[C@H](N)Cc1c(F)cncc1OC[C@H]1CCOC1
true
CC(C)CC1C(C)CCCC1CCC1CCCC1
c1cncc(OCC2CCOC2)c1
254.305
65.9694
1.5257
4
1
CN[C@@H](Cc1nsc(N(C)C)n1)[C@@H](OC)C1CCC1
700,037,822
LRJRHCLZEHUZEA-JQWIXIFHSA-N
284.429
1.55
0
10
CDAE
null
CN[C@@H](Cc1nsc(N(C)C)n1)[C@@H](OC)C1CCC1
true
CCC(CC1CCC(C(C)C)C1)C(CC)C1CCC1
c1nc(CCCC2CCC2)ns1
284.429
78.9257
1.5497
6
1
Nc1ccc([C@@H](O)CN=c2nc3[nH]ccnc-3s2)cc1
2,283,874,403
GLBPTRZERRDDGH-JTQLQIEISA-N
287.348
1.188
0
10
CDAE
null
Nc1ccc([C@@H](O)CN=c2nc3[nH]ccnc-3s2)cc1
true
CC1CCC(C(C)CCC2CC3CCCCC3C2)CC1
c1ccc(CCN=c2nc3[nH]ccnc-3s2)cc1
287.348
77.1259
1.1875
6
3
CC(C)[C@@H]1CCC[C@H]1CN(C)C(=O)[C@@H]1CNC(=O)C1
2,119,966,800
FFJWDAVJXSFWSS-AVGNSLFASA-N
266.385
1.653
0
10
CDAE
null
CC(C)[C@@H]1CCC[C@H]1CN(C)C(=O)[C@@H]1CNC(=O)C1
true
CC1CCC(C(C)C(C)CC2CCCC2C(C)C)C1
O=C1CC(C(=O)NCC2CCCC2)CN1
266.385
74.4227
1.6532
2
1
CCC[C@@H]1NC(=O)C(C)(C)N(CCSCC)C1=O
123,814,099
CDBDJVJMYQCTQD-JTQLQIEISA-N
272.414
1.645
0
10
CDAE
null
CCC[C@@H]1NC(=O)C(C)(C)N(CCSCC)C1=O
true
CCCCCC1C(C)C(CCC)CC(C)C1(C)C
O=C1CNC(=O)CN1
272.414
75.6297
1.6452
3
1
O=C(O)[C@H]1[C@@H]2C[C@H]1CN2[C@H]1CS[C@H](C(F)(F)F)C1
2,311,835,952
FWLWBDNXYDIBAJ-QKAWAISNSA-N
281.299
1.828
0
10
CDAE
null
O=C(O)[C@@H]1[C@H]2C[C@@H]1N([C@H]1CS[C@H](C(F)(F)F)C1)C2
false
CC(C)C1C2CC(C3CCC(C(C)(C)C)C3)C1C2
C1CC(N2CC3CC2C3)CS1
281.299
60.4328
1.8277
3
1
CCn1nccc1CN1C(=O)C(Cl)=C(Cl)C1=O
2,213,005,128
CRCFAHFJRXHHAG-UHFFFAOYSA-N
274.107
1.461
0
10
CDAE
null
CCn1nccc1CN1C(=O)C(Cl)=C(Cl)C1=O
true
CCC1CCCC1CC1C(C)C(C)C(C)C1C
O=C1C=CC(=O)N1Cc1ccn[nH]1
274.107
62.19
1.461
4
0
C[C@@H]1CN(C(=O)N[C@@H]2CC[C@H]2C(=O)O)[C@H](C)C(C)(C)O1
2,287,875,489
YHKBGMXBHZCHJA-GWOFURMSSA-N
284.356
1.447
0
10
CDAE
null
C[C@@H]1CN(C(=O)N[C@@H]2CC[C@H]2C(=O)O)[C@H](C)C(C)(C)O1
true
CC1CC(C(C)CC2CCC2C(C)C)C(C)C(C)(C)C1
O=C(NC1CCC1)N1CCOCC1
284.356
73.4735
1.447
3
2
CN=c1[nH]cc(F)c(=NCC[C@@H]2CC3(CCC3)CO2)[nH]1
2,166,561,741
NAGHEJPWSSXJMN-SNVBAGLBSA-N
280.347
1.262
0
10
CDAE
null
CN=c1[nH]cc(F)c(=NCC[C@@H]2CC3(CCC3)CO2)[nH]1
true
CCC1CCC(C)C(CCCC2CCC3(CCC3)C2)C1
N=c1[nH]ccc(=NCCC2CC3(CCC3)CO2)[nH]1
280.347
72.2764
1.2624
3
2
COc1cc(CNCC[C@@H](C)NC(=O)C2CC2)on1
1,482,803,444
HBXPBZKYRYKDBP-SECBINFHSA-N
267.329
1.078
0
10
CDAE
null
COc1cc(CNCC[C@@H](C)NC(=O)C2CC2)on1
true
CCC1CCC(CCCCC(C)CC(C)C2CC2)C1
O=C(NCCCNCc1ccno1)C1CC1
267.329
69.7074
1.0776
5
2
O=C(O)[C@@]12CC[C@@H](CN([C@H]3[C@H]4C=CC[C@H]3CC4)C1)N2
2,271,755,464
MZPKCGAIYAVXQW-MJDBTJCESA-N
262.353
1.232
0
10
CDAE
null
O=C(O)[C@@]12CC[C@@H](CN([C@@H]3[C@H]4CC=C[C@H]3CC4)C1)N2
false
CC(C)C12CCC(CC(C3C4CCCC3CC4)C1)C2
C1=CC2CCC(C1)C2N1CC2CCC(C1)N2
262.353
71.8565
1.2321
3
2
CC[C@@H](N)Cc1cccc(N2CC(N3CCCC3)C2)n1
2,181,733,285
ADEXIGKLVLMUHB-CYBMUJFWSA-N
274.412
1.646
0
10
CDAE
null
CC[C@@H](N)Cc1cccc(N2CC(N3CCCC3)C2)n1
true
CCC(C)CC1CCCC(C2CC(C3CCCC3)C2)C1
c1ccc(N2CC(N3CCCC3)C2)nc1
274.412
83.0154
1.6458
4
1
CC[C@]1(C)CCN(S(=O)(=O)[C@H]2C[C@H](CNC)C2)C1
723,268,115
AETCMHAHFAMRSU-JHJVBQTASA-N
274.43
1.436
0
10
CDAE
null
CC[C@]1(C)CCN(S(=O)(=O)[C@H]2C[C@H](CNC)C2)C1
true
CCCC1CC(C(C)(C)C2CCC(C)(CC)C2)C1
O=S(=O)(C1CCC1)N1CCCC1
274.43
73.9465
1.4362
3
1
COCC[C@@H](C)[C@@]1(OCCC(=O)O)CCCCNC1
2,274,952,785
VHLKGHMYRKIKDN-TZMCWYRMSA-N
273.373
1.663
0
10
CDAE
null
COCC[C@@H](C)[C@@]1(OCCC(=O)O)CCCCNC1
true
CCCCC(C)C1(CCCC(C)C)CCCCCC1
C1CCCNCC1
273.373
73.3135
1.6626
4
2
N[C@H]1CC[C@H](C(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)CC1
710,900,233
ZNXLRHJRBHXJOW-MCDVFOBDSA-N
280.368
1.119
0
10
CDAE
null
N[C@H]1CC[C@H](C(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)CC1
true
CC1CCC(C(C)CC2C3CCC(C3)C2C(C)C)CC1
O=C(NC1CC2CCC1C2)C1CCCCC1
280.368
73.8209
1.1194
3
3
C[C@@H]1NCCC[C@@H]1CN1CCC[C@@H](N2CCOCC2)C1
382,735,276
LDCXQLGFXKEOFH-ARFHVFGLSA-N
281.444
1.171
0
10
CDAE
null
C[C@@H]1NCCC[C@@H]1CN1CCC[C@@H](N2CCOCC2)C1
true
CC1CCCCC1CC1CCCC(C2CCCCC2)C1
C1CNCC(CN2CCCC(N3CCOCC3)C2)C1
281.444
82.0427
1.1711
4
1
CC(C)NCCCN(C)S(=O)(=O)NC(C)(C)C1CC1
226,963,336
OZPYNCMFEWWAKB-UHFFFAOYSA-N
291.461
1.329
0
10
CDAE
null
CC(C)NCCCN(C)S(=O)(=O)NC(C)(C)C1CC1
true
CC(C)CCCCC(C)C(C)(C)CC(C)(C)C1CC1
C1CC1
291.461
79.2442
1.3293
3
2
O=C(N[C@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13)c1ccncc1O
2,144,360,907
XBPDRAMYONFFMT-GVAXYQGFSA-N
274.32
1.475
0
10
CDAE
null
O=C(N[C@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13)c1ccncc1O
true
CC1CCCCC1C(C)CC1CCCC23CCC(C2)C13
O=C(NC1CCCC23CC(CO2)C13)c1ccncc1
274.32
71.287
1.4746
4
2
C[C@H](OC(=O)N1CCN(C(=O)c2ccco2)CC1)C1CC1
244,263,294
WNVHAPIGERSGJV-NSHDSACASA-N
292.335
1.973
0
10
CDAE
null
C[C@H](OC(=O)N1CCN(C(=O)c2ccco2)CC1)C1CC1
true
CC(CC(C)C1CCC(C(C)C2CCCC2)CC1)C1CC1
O=C(OCC1CC1)N1CCN(C(=O)c2ccco2)CC1
292.335
74.8515
1.9725
4
0
Cc1ccc(O)c(C(=O)NC2C[C@@H]3COC[C@H]3C2)c1
1,973,078,054
FMVRNCMNDKXUAN-GHMZBOCLSA-N
261.321
1.855
0
10
CDAE
null
Cc1ccc(O)c(C(=O)NC2C[C@@H]3COC[C@H]3C2)c1
true
CC1CCC(C)C(C(C)CC2CC3CCCC3C2)C1
O=C(NC1CC2COCC2C1)c1ccccc1
261.321
71.131
1.85542
3
2
CCCc1nc(=N)[nH]c(=N[C@H]2CC[C@@H]2C2CCC2)[nH]1
1,876,643,672
YAHVVRDRTBEKBM-MNOVXSKESA-N
261.373
1.649
0
10
CDAE
null
CCCc1nc(=N)[nH]c(=N[C@H]2CC[C@@H]2C2CCC2)[nH]1
true
CCCC1CC(C)CC(CC2CCC2C2CCC2)C1
N=c1nc[nH]c(=NC2CCC2C2CCC2)[nH]1
261.373
72.2041
1.64917
3
3
CCOc1ccc(NC(=O)N[C@@H]2CCOC2)cc1CN
94,892,983
VXJUKSZCDFHKPZ-GFCCVEGCSA-N
279.34
1.454
0
10
CDAE
null
CCOc1ccc(NC(=O)N[C@@H]2CCOC2)cc1CN
true
CCCC1CCC(CC(C)CC2CCCC2)CC1CC
O=C(Nc1ccccc1)NC1CCOC1
279.34
76.8808
1.4544
4
3
COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H]2NCC[C@@H]21
1,934,204,435
BEDMWUSKBZFRHU-VPOLOUISSA-N
284.356
1.051
0
10
CDAE
null
COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H]2NCC[C@H]12
false
CCC(C)C(CC(C)CC(C)(C)C)C1CC2CCCC21
C1CC2CCC2N1
284.356
73.1784
1.0507
5
2
C[C@@H]1CC(CN)(N(C)Cc2cnn(C)n2)C[C@@H](C)S1
2,339,951,891
GLUYKTOPKOSLOX-GHMZBOCLSA-N
283.445
1.248
0
10
CDAE
null
C[C@@H]1CC(CN)(N(C)Cc2cnn(C)n2)C[C@@H](C)S1
true
CCC1(C(C)CC2CCC(C)C2)CC(C)CC(C)C1
c1n[nH]nc1CNC1CCSCC1
283.445
80.0044
1.2484
6
1
CN1CCC12CC(CN[C@@H]1CCC[C@H]3CNCC[C@H]31)C2
2,233,788,876
DGWFURBCOAFSPA-RZFLTCLSSA-N
277.456
1.839
0
10
CDAE
null
CN1CCC12CC(CN[C@@H]1CCC[C@H]3CNCC[C@H]31)C2
true
CC1CCC12CC(CCC1CCCC3CCCCC31)C2
C1CC2CNCCC2C(NCC2CC3(CCN3)C2)C1
277.456
82.8104
1.8385
3
2
COCCC[C@](C)(SC[C@H]1NCC[C@@H]1C)C(=O)O
2,327,209,281
LCSIOLDVLSSWQC-LOWVWBTDSA-N
275.414
1.988
0
10
CDAE
null
COCCC[C@](C)(SC[C@H]1NCC[C@@H]1C)C(=O)O
true
CCCCCC(C)(CCC1CCCC1C)C(C)C
C1CCNC1
275.414
75.1805
1.9875
4
2
CN(c1cccc2nncn12)C1(C(=O)O)CCCCC1
1,924,561,699
CXQSXFIXLFIDGL-UHFFFAOYSA-N
274.324
1.953
0
10
CDAE
null
CN(c1cccc2nncn12)C1(C(=O)O)CCCCC1
true
CC(C)C1(C(C)C2CCCC3CCCC32)CCCCC1
c1cc(NC2CCCCC2)n2cnnc2c1
274.324
74.8418
1.953
5
1
CCCCN([C@@H]1CCCOC1)[C@@H](CN)CC(=O)NCC
2,197,199,937
CODXCGQPJRYGFK-ZIAGYGMSSA-N
285.432
1.121
0
10
CDAE
null
CCCCN([C@@H]1CCCOC1)[C@@H](CN)CC(=O)NCC
true
CCCCC(C1CCCCC1)C(CC)CC(C)CCC
C1CCOCC1
285.432
81.5981
1.121
4
2
C[C@@H]1CCC[C@H](NC(=O)N2C[C@H](C(F)F)[C@@H](N)C2)C1
2,102,500,457
RBYRLWIHNHZXJD-RCWTZXSCSA-N
275.343
1.799
0
10
CDAE
null
C[C@@H]1CCC[C@H](NC(=O)N2C[C@H](C(F)F)[C@@H](N)C2)C1
true
CC1CCCC(CC(C)C2CC(C)C(C(C)C)C2)C1
O=C(NC1CCCCC1)N1CCCC1
275.343
68.9941
1.7989
2
2
Cc1cc(F)ccc1CO[C@@H]1CN[C@H](CN(C)C)C1
2,119,706,682
WTKPLOIPYZOJPZ-GJZGRUSLSA-N
266.36
1.943
0
10
CDAE
null
Cc1cc(F)ccc1CO[C@@H]1CN[C@H](CN(C)C)C1
true
CC(C)CC1CCC(CCC2CCC(C)CC2C)C1
c1ccc(COC2CCNC2)cc1
266.36
74.6757
1.94282
3
1
CO[C@@]1(CN(C)C[C@H]2C[C@H]3CNC[C@H]2C3)CCSC1
2,129,738,493
XKVLKHYRXIEITB-GBJTYRQASA-N
284.469
1.686
0
10
CDAE
null
CO[C@@]1(CN(C)C[C@H]2C[C@H]3CNC[C@H]2C3)CCSC1
true
CCC1(CC(C)CC2CC3CCCC2C3)CCCC1
C1CC(CNCC2CC3CNCC2C3)CS1
284.469
81.7527
1.6859
4
1
Cc1nnc(N(C)C(=O)CC2CCN(C)CC2)s1
291,835,183
GQJHTHWJRDQRAO-UHFFFAOYSA-N
268.386
1.541
0
10
CDAE
null
Cc1nnc(N(C)C(=O)CC2CCN(C)CC2)s1
true
CC1CCC(CC(C)C(C)C2CCC(C)C2)CC1
O=C(CC1CCNCC1)Nc1nncs1
268.386
72.894
1.54122
5
0
COC[C@@H](CCNC(=O)[C@]1(Cl)C[C@H]2CC[C@H]1O2)OC
912,287,941
XCIYNIPQABQRFJ-UZWSLXQKSA-N
291.775
1.083
0
10
CDAE
null
COC[C@@H](CCNC(=O)[C@]1(Cl)C[C@H]2CC[C@H]1O2)OC
true
CCCC(CC)CCCC(C)C1(C)CC2CCC1C2
C1CC2CCC1O2
291.775
71.3957
1.083
4
1
Cc1cccc2c([C@@H](NN)[C@H]3CCCN3C)cnn12
2,089,155,597
UYTQMFHNBCZIAJ-ZIAGYGMSSA-N
259.357
1.241
0
10
CDAE
null
Cc1cccc2c([C@@H](NN)[C@H]3CCCN3C)cnn12
true
CCC(C1CCCC1C)C1CCC2C(C)CCCC21
c1ccn2ncc(CC3CCCN3)c2c1
259.357
75.6451
1.24132
5
2
COC1(OC)CC[C@@H]1NC[C@H]1OCC[C@H]1C(F)(F)F
2,231,819,869
KOCRAMAFSRYKPR-BBBLOLIVSA-N
283.29
1.695
0
10
CDAE
null
COC1(OC)CC[C@@H]1NC[C@H]1OCC[C@H]1C(F)(F)F
true
CCC1(CC)CCC1CCC1CCCC1C(C)(C)C
C1CC(NCC2CCCO2)C1
283.29
61.6757
1.6949
4
1
COC[C@]1(C(=O)OCC2[C@H](C)[C@H]2C)CCCCN1
2,062,692,197
UFSYZXZVLMUNGK-GYSYKLTISA-N
255.358
1.59
0
10
CDAE
null
COC[C@]1(C(=O)OCC2[C@H](C)[C@H]2C)CCCCN1
true
CCCC1(C(C)CCC2C(C)C2C)CCCCC1
O=C(OCC1CC1)C1CCCCN1
255.358
69.2377
1.5903
4
1
CN(CC1(C(F)(F)F)CC1)[C@@]1(C(=O)O)CC[C@@H]1CN
2,350,081,559
HGUPTMMNXAIGCW-KCJUWKMLSA-N
280.29
1.453
0
10
CDAE
null
CN(CC1(C(F)(F)F)CC1)[C@@]1(C(=O)O)CC[C@@H]1CN
true
CCC1CCC1(C(C)C)C(C)CC1(C(C)(C)C)CC1
C1CC(NCC2CC2)C1
280.29
62.4972
1.4528
3
2
CN(CC1CCOCC1)C[C@@H]1CNC[C@H]1C(F)(F)F
720,673,636
CZIILEBCHDJJEX-NWDGAFQWSA-N
280.334
1.743
0
10
CDAE
null
CN(CC1CCOCC1)C[C@@H]1CNC[C@H]1C(F)(F)F
true
CC(CC1CCCCC1)CC1CCCC1C(C)(C)C
C1CC(CNCC2CCOCC2)CN1
280.334
66.9447
1.7427
3
1
CNC(=O)[C@H]1CCCN(C(=O)Nc2csc(C)n2)C1
677,798,768
VXUQGCIENSEYHC-VIFPVBQESA-N
282.369
1.441
0
10
CDAE
null
CNC(=O)[C@H]1CCCN(C(=O)Nc2csc(C)n2)C1
true
CCC(C)C1CCCC(C(C)CC2CCC(C)C2)C1
O=C(Nc1cscn1)N1CCCCC1
282.369
74.2334
1.44142
4
2
OC1(CN[C@@H]2CC[C@H]3CO[C@H]2O3)CCC(F)(F)CC1
1,886,402,897
NTYZPDPJSSELII-AXFHLTTASA-N
277.311
1.42
0
10
CDAE
null
OC1(CN[C@@H]2CC[C@H]3CO[C@H]2O3)CCC(F)(F)CC1
true
CC1(C)CCC(C)(CCC2CCC3CCC2C3)CC1
C1CCC(CNC2CCC3COC2O3)CC1
277.311
64.0025
1.4203
4
2
CCOC(=O)CNC(=O)[C@H]1C[C@@H](C(F)(F)F)C1
2,307,503,648
QLZOWVQEDQBNSJ-KNVOCYPGSA-N
253.22
1.254
0
10
CDAE
null
CCOC(=O)CNC(=O)[C@H]1C[C@@H](C(F)(F)F)C1
true
CCCC(C)CCC(C)C1CC(C(C)(C)C)C1
C1CCC1
253.22
51.9117
1.2542
3
1
O=S(=O)(C[C@H]1CCCNC1)Nc1ccccc1O
722,227,244
WRPUUCSUIZCAKK-JTQLQIEISA-N
270.354
1.134
0
10
CDAE
null
O=S(=O)(C[C@H]1CCCNC1)Nc1ccccc1O
true
CC1CCCCC1CC(C)(C)CC1CCCCC1
O=S(=O)(CC1CCCNC1)Nc1ccccc1
270.354
71.11
1.1335
4
3
CN(CCC(=O)NC1CCC1)C[C@@H]1OCC[C@@H]1F
2,058,675,690
IQLRXVBHXPFXKA-RYUDHWBXSA-N
258.337
1.104
0
10
CDAE
null
CN(CCC(=O)NC1CCC1)C[C@@H]1OCC[C@@H]1F
true
CC(CCC(C)CC1CCCC1C)CC1CCC1
O=C(CCNCC1CCCO1)NC1CCC1
258.337
67.1487
1.104
3
1
CCc1nc(NN)cc(N[C@@H](CN(C)C)C(C)C)n1
125,733,878
NWHQKFUPUXWGJT-JTQLQIEISA-N
266.393
1.323
0
10
CDAE
null
CCc1nc(NN)cc(N[C@@H](CN(C)C)C(C)C)n1
true
CCC1CC(CC)CC(CC(CC(C)C)C(C)C)C1
c1cncnc1
266.393
80.0228
1.3227
6
3
COCCN1CC[C@H](N(C)[C@H]2CC[C@H](CCN)C2)C1
2,103,811,023
UQDLISLKZLZMEK-ILXRZTDVSA-N
269.433
1.156
0
10
CDAE
null
COCCN1CC[C@H](N(C)[C@H]2CC[C@H](CCN)C2)C1
true
CCCCC1CCC(C(C)C2CCC(CCC)C2)C1
C1CCC(NC2CCNC2)C1
269.433
79.2844
1.1564
4
1
CN(C(=O)N1CCC[C@H](N)C1)[C@@H]1CC[C@@H]2C[C@@H]2C1
2,257,720,159
WXXUPTCZYPOCBT-FVCCEPFGSA-N
251.374
1.65
0
10
CDAE
null
CN(C(=O)N1CCC[C@H](N)C1)[C@@H]1CC[C@@H]2C[C@@H]2C1
true
CC1CCCC(C(C)C(C)C2CCC3CC3C2)C1
O=C(NC1CCC2CC2C1)N1CCCCC1
251.374
71.1774
1.6499
2
1
COc1ccc([C@H](CN)N(C)[C@H](C)CCN(C)C)cn1
2,288,750,668
HFZAFJPAQAHVGZ-OCCSQVGLSA-N
280.416
1.362
0
10
CDAE
null
COc1ccc([C@H](CN)N(C)[C@H](C)CCN(C)C)cn1
true
CCC1CCC(C(CC)C(C)C(C)CCC(C)C)CC1
c1ccncc1
280.416
82.9804
1.362
5
1
CCNC[C@@H]1CN([C@@]23CCC[C@@H](C2)OC3)C[C@H]1C
2,050,272,827
FDNHRWRWJJROLF-KBXIAJHMSA-N
252.402
1.875
0
10
CDAE
null
CCNC[C@@H]1CN([C@@]23CCC[C@@H](C2)OC3)C[C@H]1C
true
CCCCC1CC(C23CCCC(CC2)C3)CC1C
C1CCN(C23CCCC(C2)OC3)C1
252.402
73.7097
1.8754
3
1
COCCCN[C@H](C)CCNC(=O)c1cccs1
1,266,125,392
ZPPZDWNJZMEARU-LLVKDONJSA-N
270.398
1.883
0
10
CDAE
null
COCCCN[C@H](C)CCNC(=O)c1cccs1
true
CCCCCCC(C)CCCC(C)C1CCCC1
c1ccsc1
270.398
75.2269
1.8826
4
2
O=C([C@@H]1CCN[C@@H]1C1CC1)N1CCCC[C@@H]1CF
2,253,827,418
ZQLAPEGITDMNOR-JHJVBQTASA-N
254.349
1.725
0
10
CDAE
null
O=C([C@@H]1CCN[C@@H]1C1CC1)N1CCCC[C@@H]1CF
true
CCC1CCCCC1C(C)C1CCCC1C1CC1
O=C(C1CCNC1C1CC1)N1CCCCC1
254.349
67.9487
1.7251
2
1
CC[C@H](C(=O)NCc1n[nH]cc1C(=O)O)C(C)(F)F
2,227,042,474
QJISFBMCTYJHFV-SSDOTTSWSA-N
275.255
1.406
0
10
CDAE
null
CC[C@H](C(=O)NCc1n[nH]cc1C(=O)O)C(C)(F)F
true
CCC(C(C)CCC1CCCC1C(C)C)C(C)(C)C
c1cn[nH]c1
275.255
61.7957
1.4055
3
3
CNc1ncnc(N2C[C@H]3CCCCN3C[C@@H]2C)c1OC
134,920,968
RTDPLPFFEFIRLS-NWDGAFQWSA-N
291.399
1.59
0
10
CDAE
null
CNc1ncnc(N2C[C@H]3CCCCN3C[C@@H]2C)c1OC
true
CCC1CCCC(C2CC3CCCCC3CC2C)C1CC
c1cc(N2CCN3CCCCC3C2)ncn1
291.399
84.1507
1.5899
6
1
CCOC(=O)c1c[nH]c(=NCCN2CCCCC2=O)s1
405,409,481
LDWIMVHVBGGPKW-UHFFFAOYSA-N
297.38
1.166
0
10
CDAE
null
CCOC(=O)c1c[nH]c(=NCCN2CCCCC2=O)s1
true
CCCC(C)C1CCC(CCCC2CCCCC2C)C1
O=C1CCCCN1CCN=c1[nH]ccs1
297.38
75.4872
1.1661
5
1
Nc1cccc2oc(=N[C@@H]3C[C@H]4C[C@H]3C[C@@H]4O)[nH]c12
2,104,410,797
IBAYMNCKZIAOJI-URPMGSGRSA-N
259.309
1.403
0
10
CDAE
null
Nc1cccc2oc(=N[C@@H]3C[C@H]4C[C@H]3C[C@@H]4O)[nH]c12
true
CC1CC2CC1CC2CC1CC2CCCC(C)C2C1
c1ccc2oc(=NC3CC4CCC3C4)[nH]c2c1
259.309
71.1659
1.4032
4
3
C[C@@H](NC1(C(=O)O)CC(C(F)F)C1)c1ccnn1C
2,348,847,781
XVFHELWLMWJZJY-OQNPIJIBSA-N
273.283
1.569
0
10
CDAE
null
C[C@@H](NC1(C(=O)O)CC(C(F)F)C1)c1ccnn1C
true
CC(C)C1CC(CC(C)C2CCCC2C)(C(C)C)C1
c1cc(CNC2CCC2)[nH]n1
273.283
63.8535
1.5692
4
2
CCc1ccc(CNC[C@H]2CCO[C@H]2C(=O)O)s1
716,228,946
RXEREBGHRUGJDJ-BXKDBHETSA-N
269.366
1.89
0
10
CDAE
null
CCc1ccc(CNC[C@H]2CCO[C@H]2C(=O)O)s1
true
CCC1CCC(CCCC2CCCC2C(C)C)C1
c1csc(CNCC2CCOC2)c1
269.366
70.8865
1.8898
4
2
C[C@H]1CC[C@H](O)CN1c1ncc(CNC2CC2)s1
2,037,788,888
CDFTZPYUFDRCSU-ONGXEEELSA-N
267.398
1.745
0
10
CDAE
null
C[C@H]1CC[C@H](O)CN1c1ncc(CNC2CC2)s1
true
CC1CCC(C)C(C2CCC(CCC3CC3)C2)C1
c1nc(N2CCCCC2)sc1CNC1CC1
267.398
74.0245
1.7447
5
2
CN(C[C@@H]1CCCCO1)C(=O)N1CC[C@]1(C)C(=O)O
1,912,453,133
GEJRDRDHTJKKOT-GXFFZTMASA-N
270.329
1.156
0
10
CDAE
null
CN(C[C@@H]1CCCCO1)C(=O)N1CC[C@]1(C)C(=O)O
true
CC(CC1CCCCC1)C(C)C1CCC1(C)C(C)C
O=C(NCC1CCCCO1)N1CCC1
270.329
68.9808
1.1563
3
1
C[C@@H]1CC[C@H](CN(C)Cc2cn3cccnc3n2)N1
2,351,731,260
KRPYXTWYLPCBEK-VXGBXAGGSA-N
259.357
1.302
0
10
CDAE
null
C[C@@H]1CC[C@H](CN(C)Cc2cn3cccnc3n2)N1
true
CC1CCC(CC(C)CC2CC3CCCCC3C2)C1
c1cnc2nc(CNCC3CCCN3)cn2c1
259.357
74.9407
1.3016
5
1
CCCNC[C@@]1(CS(=O)(=O)CC)CCOC1(C)C
2,045,335,068
NWZQTSDLQPSTKQ-CYBMUJFWSA-N
277.43
1.606
0
10
CDAE
null
CCCNC[C@@]1(CS(=O)(=O)CC)CCOC1(C)C
true
CCCCCC1(CC(C)(C)CC)CCCC1(C)C
C1CCOC1
277.43
74.5695
1.606
4
1
CCN(C)CCNC(=O)Nc1ccc(C)c(C(=O)O)c1
110,990,445
CZKNDPMFYVRJHV-UHFFFAOYSA-N
279.34
1.766
0
10
CDAE
null
CCN(C)CCNC(=O)Nc1ccc(C)c(C(=O)O)c1
true
CCC(C)CCCC(C)CC1CCC(C)C(C(C)C)C1
c1ccccc1
279.34
78.3307
1.76642
3
3
NCc1ccc(C(=O)N2CC[C@@H]3OCC[C@@H]3C2)cc1
335,418,946
RBEMXDGRRXGTQJ-KGLIPLIRSA-N
260.337
1.396
0
10
CDAE
null
NCc1ccc(C(=O)N2CC[C@@H]3OCC[C@@H]3C2)cc1
true
CCC1CCC(C(C)C2CCC3CCCC3C2)CC1
O=C(c1ccccc1)N1CCC2OCCC2C1
260.337
72.7009
1.3963
3
1
CC[C@H](C)[C@@H](CO)NC(=O)c1cc(O)cc(O)c1
1,148,521,190
SCOOKFHVHCOTEJ-QPUJVOFHSA-N
253.298
1.235
0
10
CDAE
null
CC[C@H](C)[C@@H](CO)NC(=O)c1cc(O)cc(O)c1
true
CCC(C)C(CC)CC(C)C1CC(C)CC(C)C1
c1ccccc1
253.298
67.5666
1.2346
4
4
O[C@]1(c2nc(C3CC3)ns2)CCN[C@H](C2CC2)C1
2,073,722,222
COTSSSYOIHKGKO-GXFFZTMASA-N
265.382
1.765
0
10
CDAE
null
O[C@]1(c2nc(C3CC3)ns2)CCN[C@H](C2CC2)C1
true
CC1(C2CCC(C3CC3)C2)CCCC(C2CC2)C1
C1CC(c2nc(C3CC3)ns2)CC(C2CC2)N1
265.382
69.5295
1.7651
5
2
CS[C@H]1CCC[C@@H](NS(=O)(=O)CCC2CNC2)C1
2,078,993,971
CCKONPVYLKWDJQ-NEPJUHHUSA-N
292.47
1.19
0
10
CDAE
null
CS[C@H]1CCC[C@@H](NS(=O)(=O)CCC2CNC2)C1
true
CCC1CCCC(CC(C)(C)CCC2CCC2)C1
O=S(=O)(CCC1CNC1)NC1CCCCC1
292.47
77.4582
1.1895
4
2
C[C@@H](N(C)C(=O)[C@H](O)C(C)(C)N)C1(C)CCCC1
2,067,544,906
GWKVRTSVDAXOPA-MNOVXSKESA-N
256.39
1.512
0
10
CDAE
null
C[C@@H](N(C)C(=O)[C@H](O)C(C)(C)N)C1(C)CCCC1
true
CC(C(C)C(C)C1(C)CCCC1)C(C)C(C)(C)C
C1CCCC1
256.39
73.0802
1.5118
3
2
CC[C@H](C[C@]1(C(=O)OC)CC(F)(F)CN1)OC
1,996,078,282
PLFUNMYDDQYXDK-PSASIEDQSA-N
251.273
1.342
0
10
CDAE
null
CC[C@H](C[C@]1(C(=O)OC)CC(F)(F)CN1)OC
true
CCC(CC)CC1(C(C)CC)CCC(C)(C)C1
C1CCNC1
251.273
58.0187
1.3419
4
1
CN[C@H](c1c(F)cncc1F)[C@H](O)C1(SC)CC1
2,031,334,401
VLPMBSQXIOLFJJ-MNOVXSKESA-N
274.336
1.877
0
10
CDAE
null
CN[C@H](c1c(F)cncc1F)[C@H](O)C1(SC)CC1
true
CCC(C1C(C)CCCC1C)C(C)C1(CC)CC1
c1cc(CCC2CC2)ccn1
274.336
67.4405
1.8768
4
2
C1CC[C@@]2(CNCCN3CCSCC3)CCCN2C1
2,129,634,241
HNBBPLBPECPRJT-HNNXBMFYSA-N
283.485
1.643
0
10
CDAE
null
C1CC[C@@]2(CNCCN3CCSCC3)CCCN2C1
true
C1CCC(CCCCC23CCCCC2CCC3)CC1
C1CCC2(CNCCN3CCSCC3)CCCN2C1
283.485
84.0237
1.6433
4
1
CO[C@H]1C[C@@H](C(=O)Nc2ccc(C=O)cc2)C[C@H]1OC
2,174,834,595
BGWROMQNZJPOBW-UBSAEIQESA-N
277.32
1.878
0
10
CDAE
null
CO[C@H]1C[C@@H](C(=O)Nc2ccc(C=O)cc2)C[C@H]1OC
true
CCC1CCC(CC(C)C2CC(CC)C(CC)C2)CC1
O=C(Nc1ccccc1)C1CCCC1
277.32
74.7772
1.8776
4
1
CCOC(=O)Cc1cc(F)c(CC(=O)O)cc1C
260,054,468
IILCDGUIWCCIAE-UHFFFAOYSA-N
254.257
1.867
0
10
CDAE
null
CCOC(=O)Cc1cc(F)c(CC(=O)O)cc1C
true
CCCC(C)CC1CC(C)C(CC(C)C)CC1C
c1ccccc1
254.257
62.8138
1.86682
3
1
CC[C@@H](C)CN[C@H](C)CCNC(=O)[C@@H]1[C@H]2COC[C@H]21
1,567,226,043
FAJXKKYBPXHNGW-POQQGIQPSA-N
268.401
1.409
0
10
CDAE
null
CC[C@@H](C)CN[C@H](C)CCNC(=O)[C@H]1[C@@H]2COC[C@@H]21
false
CCC(C)CCC(C)CCCC(C)C1C2CCCC21
C1OCC2CC12
268.401
75.8354
1.4093
3
2
CC/C=C(/C)C(=O)N(C)CCNCC(=O)N[C@H](C)C1CC1
1,713,576,638
YIVPQPBMEMBBEM-MVXISAMASA-N
295.427
1.305
0
10
CDAE
null
CC/C=C(/C)C(=O)N(C)CCNCC(=O)N[C@H](C)C1CC1
true
CCCC(C)C(C)C(C)CCCCC(C)CC(C)C1CC1
C1CC1
295.427
84.8834
1.3054
3
2
CC[C@](C)(COc1cc2c(cc1N)OCC(=O)N2)OC
319,364,910
TUMPGVVDFMINID-CQSZACIVSA-N
280.324
1.794
0
10
CDAE
null
CC[C@](C)(COc1cc2c(cc1N)OCC(=O)N2)OC
true
CCC(C)(CC)CCC1CC2CC(C)CCC2CC1C
O=C1COc2ccccc2N1
280.324
76.1791
1.7936
5
2
CN1CCC[C@H](NC[C@@]2(C)C[C@H]2C(F)(F)F)C1=O
2,040,829,384
YQEUXPYGHDYEBS-IQJOONFLSA-N
264.291
1.785
0
10
CDAE
null
CN1CCC[C@H](NC[C@@]2(C)C[C@H]2C(F)(F)F)C1=O
true
CC1CCCC(CCC2(C)CC2C(C)(C)C)C1C
O=C1NCCCC1NCC1CC1
264.291
60.9307
1.7853
2
1
C[C@H](CN(C)C(=O)c1cccn1C)NC(=O)/C=C\C1CC1
1,337,028,233
BUBMCQXVXQPIMO-JLVNDZCYSA-N
289.379
1.568
0
10
CDAE
null
C[C@H](CN(C)C(=O)c1cccn1C)NC(=O)/C=C\C1CC1
true
CC(CC(C)CCC1CC1)CC(C)C(C)C1CCCC1C
O=C(C=CC1CC1)NCCNC(=O)c1ccc[nH]1
289.379
81.8422
1.568
3
1
CC1(C)CNC[C@](C(=O)O)([C@@H]2CCC(F)(F)[C@H]2O)C1
2,115,473,084
HDHVKQFOTZHPRM-PTRXPTGYSA-N
277.311
1.483
0
10
CDAE
null
CC1(C)CNC[C@](C(=O)O)([C@@H]2CCC(F)(F)[C@H]2O)C1
true
CC1C(C2(C(C)C)CCCC(C)(C)C2)CCC1(C)C
C1CCC(C2CCCNC2)C1
277.311
65.0143
1.4831
3
3
CCCN[C@@H](C(=O)OC)[C@H](C)OC[C@H]1C[C@@H](F)C1
2,327,339,112
SVNYENANSCMLQD-NNYUYHANSA-N
261.337
1.681
0
10
CDAE
null
CCCN[C@@H](C(=O)OC)[C@H](C)OC[C@H]1C[C@@H](F)C1
true
CCCCC(C(C)CC)C(C)CCC1CC(C)C1
C1CCC1
261.337
67.1317
1.6808
4
1
COC(=O)C[C@@H]1C[C@@H](OC[C@H](CN)OC)C12CCC2
2,277,925,619
WQZGEZFNDFKRGM-SDDRHHMPSA-N
271.357
1.099
0
10
CDAE
null
COC(=O)C[C@@H]1C[C@@H](OC[C@H](CN)OC)C12CCC2
true
CCC(C)CC1CC(CCC(CC)CC)C12CCC2
C1CC2(C1)CCC2
271.357
70.6154
1.0986
5
1
C[C@@H]1CN[C@H](CN(C)[C@H](C)C(=O)NC2CC2)[C@H](C)C1
2,105,374,480
XALLBLKGPMIKJO-FMCLSXCISA-N
267.417
1.219
0
10
CDAE
null
C[C@@H]1CN[C@H](CN(C)[C@H](C)C(=O)NC2CC2)[C@H](C)C1
true
CC1CCC(CC(C)C(C)C(C)CC2CC2)C(C)C1
O=C(CNCC1CCCCN1)NC1CC1
267.417
77.9924
1.2194
3
2
S=C(NCc1ccon1)N[C@@H]1CC[C@H]2C[C@@H]2C1
843,287,120
STAQNTUXLNYOGB-IVZWLZJFSA-N
251.355
1.827
0
10
CDAE
null
S=C(NCc1ccon1)N[C@@H]1CC[C@H]2C[C@@H]2C1
true
CC(CCC1CCCC1)CC1CCC2CC2C1
S=C(NCc1ccon1)NC1CCC2CC2C1
251.355
68.3124
1.8273
3
2
CC[C@](C)([C@@H](NN)c1ccc2ncn(C)c2c1)N(C)C
2,144,007,169
UQGHVRTUVBMRFX-LSDHHAIUSA-N
275.4
1.808
0
10
CDAE
null
CC[C@](C)([C@@H](NN)c1ccc2ncn(C)c2c1)N(C)C
true
CCC(C1CCC2CCC(C)C2C1)C(C)(CC)C(C)C
c1ccc2[nH]cnc2c1
275.4
83.1611
1.808
5
2