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
Cc1cn(C)c([C@]2(OCCC(=O)O)CC[C@@H]2C)n1
2,262,233,504
PRTFYENWMGMGOM-ZANVPECISA-N
252.314
1.845
0
10
CDAE
null
Cc1cn(C)c([C@]2(OCCC(=O)O)CC[C@@H]2C)n1
true
CC(C)CCCC1(C2CC(C)CC2C)CCC1C
c1c[nH]c(C2CCC2)n1
252.314
66.2258
1.84502
4
1
CCCCOCCOCCNCCC1CN(C)C1
2,060,901,018
CZLXPOABYXLXEN-UHFFFAOYSA-N
258.406
1.361
0
10
CDAE
null
CCCCOCCOCCNCCC1CN(C)C1
true
CCCCCCCCCCCCCC1CC(C)C1
C1CNC1
258.406
75.0197
1.361
4
1
Sc1nnc(C2CC2)n1C[C@@H]1CC2(CCOCC2)O1
2,133,044,562
ILWISEYXYSKMOI-JTQLQIEISA-N
281.381
1.782
0
10
CDAE
null
Sc1nnc(C2CC2)n1C[C@@H]1CC2(CCOCC2)O1
true
CC1CCC(C2CC2)C1CC1CC2(CCCCC2)C1
c1nnc(C2CC2)n1CC1CC2(CCOCC2)O1
281.381
71.523
1.7823
6
1
COC(=O)c1ccnc(O[C@@H]2CCN[C@@H](C)[C@H]2C)c1
2,344,560,655
WNTKYHFTKKRMSC-JFGNBEQYSA-N
264.325
1.634
0
10
CDAE
null
COC(=O)c1ccnc(O[C@@H]2CCN[C@@H](C)[C@H]2C)c1
true
CCC(C)C1CCCC(CC2CCCC(C)C2C)C1
c1ccc(OC2CCNCC2)nc1
264.325
71.2382
1.6335
5
1
CCC[C@](CC)(CN)CN1C[C@H]2COC[C@]2(CO)C1
2,272,097,583
BFDNSHPUULVADM-RRFJBIMHSA-N
270.417
1.082
0
10
CDAE
null
CCC[C@](CC)(CN)CN1C[C@H]2COC[C@]2(CO)C1
true
CCCC(CC)(CC)CC1CC2CCCC2(CC)C1
C1NCC2COCC12
270.417
76.9542
1.0823
4
2
CCN1CCC[C@@H](N(C)c2ccc(N)c(C(=O)O)c2)C1
2,158,728,867
IGOOYVNRJYNDKH-GFCCVEGCSA-N
277.368
1.888
0
10
CDAE
null
CCN1CCC[C@@H](N(C)c2ccc(N)c(C(=O)O)c2)C1
true
CCC1CCCC(C(C)C2CCC(C)C(C(C)C)C2)C1
c1ccc(NC2CCCNC2)cc1
277.368
81.3527
1.8875
4
2
CC(C)(C)[C@@H](N)CC(=O)N[C@H]1C[C@@]2(C)CO[C@@H]1C2
2,313,111,729
FQUIUXOQXHANCJ-BBGACYKPSA-N
254.374
1.434
0
10
CDAE
null
CC(C)(C)[C@@H](N)CC(=O)N[C@H]1C[C@@]2(C)CO[C@@H]1C2
true
CC(CC1CC2(C)CCC1C2)CC(C)C(C)(C)C
C1CC2CC1CO2
254.374
71.0591
1.4336
3
2
Cc1nc(N2C[C@H]3C[C@@]3(CO)C2)sc1CNC1CCC1
2,239,986,473
AWPNWSYHSZEKFQ-ABAIWWIYSA-N
293.436
1.912
0
10
CDAE
null
Cc1nc(N2C[C@H]3C[C@@]3(CO)C2)sc1CNC1CCC1
true
CCC12CC(C3CC(C)C(CCC4CCC4)C3)CC1C2
c1nc(N2CC3CC3C2)sc1CNC1CCC1
293.436
81.1685
1.91222
5
2
CCC1(O)CCN(c2cc(C(=O)OC)ccc2N)CC1
707,441,036
FMHOARMTRJPUBJ-UHFFFAOYSA-N
278.352
1.797
0
10
CDAE
null
CCC1(O)CCN(c2cc(C(=O)OC)ccc2N)CC1
true
CCC(C)C1CCC(C)C(C2CCC(C)(CC)CC2)C1
c1ccc(N2CCCCC2)cc1
278.352
78.8817
1.7967
5
2
C[C@@H]1COC[C@@H](C)N1C(=O)NCCC(F)(F)CC(=O)O
2,178,540,286
GPRFAPVZQMZWHQ-RKDXNWHRSA-N
294.298
1.305
0
10
CDAE
null
C[C@@H]1COC[C@@H](C)N1C(=O)NCCC(F)(F)CC(=O)O
true
CC(C)CC(C)(C)CCCC(C)C1C(C)CCCC1C
C1COCCN1
294.298
66.7975
1.3053
3
2
C[C@H]1CN([C@@H](C)C(=O)NC(=O)NC2CCCC2)CCCO1
170,770,783
JFOKTTMHEJZFGE-RYUDHWBXSA-N
297.399
1.254
0
10
CDAE
null
C[C@H]1CN([C@@H](C)C(=O)NC(=O)NC2CCCC2)CCCO1
true
CC(CC1CCCC1)CC(C)C(C)C1CCCCC(C)C1
O=C(CN1CCCOCC1)NC(=O)NC1CCCC1
297.399
79.9964
1.2541
4
2
O=C([C@H]1CCC=CCCC1)N1C[C@@H](CO)[C@@H](CO)C1
719,021,968
ZUWIUZRYBSXIBB-MELADBBJSA-N
267.369
1.182
0
10
CDAE
null
O=C([C@H]1CCC=CCCC1)N1C[C@@H](CO)[C@@H](CO)C1
true
CCC1CC(C(C)C2CCCCCCC2)CC1CC
O=C(C1CCC=CCCC1)N1CCCC1
267.369
73.4466
1.1821
3
2
CN(C[C@@H](N)c1ccns1)C1CC(n2cncn2)C1
2,125,778,789
PHMUGCRFFJMLNG-VQXHTEKXSA-N
278.385
1.07
0
10
CDAE
null
CN(C[C@@H](N)c1ccns1)C1CC(n2cncn2)C1
true
CC(CC(C)C1CC(C2CCCC2)C1)C1CCCC1
c1cc(CCNC2CC(n3cncn3)C2)sn1
278.385
73.7534
1.0699
7
1
CCN[C@H](c1cnnn1CC)[C@@]1(O)C[C@H]2C=C[C@@H]1C2
2,328,739,852
VULUUUFYXKUOFI-OIMNJJJWSA-N
262.357
1.276
0
10
CDAE
null
CCN[C@H](c1cnnn1CC)[C@@]1(O)C[C@H]2C=C[C@@H]1C2
true
CCCC(C1CCCC1CC)C1(C)CC2CCC1C2
C1=CC2CC1CC2Cc1cnn[nH]1
262.357
72.4175
1.2757
5
2
CCCn1cc([C@@](C)(N)c2nnc(CC)s2)nn1
2,029,164,166
ZSCIBAQKLXHMCD-LLVKDONJSA-N
266.374
1.324
0
10
CDAE
null
CCCn1cc([C@@](C)(N)c2nnc(CC)s2)nn1
true
CCCC1CCC(C(C)(C)C2CCC(CC)C2)C1
c1nnc(Cc2c[nH]nn2)s1
266.374
70.2414
1.3242
7
1
CCN(C)C[C@@H]1CCN(C(=O)C[C@]2(N)CCSC2)C1
1,964,398,444
CBBWTSVJCCLMBK-GXTWGEPZSA-N
285.457
1.011
0
10
CDAE
null
CCN(C)C[C@@H]1CCN(C(=O)C[C@]2(N)CCSC2)C1
true
CCC(C)CC1CCC(C(C)CC2(C)CCCC2)C1
O=C(CC1CCSC1)N1CCCC1
285.457
81.3354
1.0111
4
1
CC[C@H](N)C(C)(C)C(=O)N1CC(CCN(C)C)C1
2,068,111,767
NWJOLAJOQMEWPY-LBPRGKRZSA-N
255.406
1.16
0
10
CDAE
null
CC[C@H](N)C(C)(C)C(=O)N1CC(CCN(C)C)C1
true
CCC(C)C(C)(C)C(C)C1CC(CCC(C)C)C1
C1CNC1
255.406
75.2884
1.16
3
1
NCC12COC(C(=O)[C@@H]3CCO[C@]4(CCSC4)C3)(C1)C2
2,207,218,674
GKZQPILIEJFZPK-VKITVTTRSA-N
297.42
1.366
0
10
CDAE
null
NCC12COC(C(=O)[C@@H]3CCO[C@]4(CCSC4)C3)(C1)C2
true
CCC12CCC(C(C)C3CCCC4(CCCC4)C3)(C1)C2
O=C(C1CCOC2(CCSC2)C1)C12CC(CO1)C2
297.42
77.7604
1.3657
5
1
CC(C)[C@@H]1C[C@@H]1COC[C@@](O)(CN)C1(Cl)CC1
2,025,820,469
BKZOBGLUJOSDIA-MDZLAQPJSA-N
261.793
1.756
0
10
CDAE
null
CC(C)[C@@H]1C[C@@H]1COC[C@@](O)(CN)C1(Cl)CC1
true
CCC(C)(CCCC1CC1C(C)C)C1(C)CC1
C(CC1CC1)OCC1CC1
261.793
69.0762
1.7563
3
2
CCOC(=O)c1cn([C@@H]2[C@@H]3CNC[C@H]2C3)nc1C1CC1
2,286,217,738
BDXKXFDFDPSXAF-YABSGUDNSA-N
275.352
1.718
0
10
CDAE
null
CCOC(=O)c1cn([C@@H]2[C@@H]3CNC[C@H]2C3)nc1C1CC1
true
CCCC(C)C1CC(C2C3CCCC2C3)CC1C1CC1
c1cn(C2C3CNCC2C3)nc1C1CC1
275.352
73.6622
1.7176
5
1
CS[C@H](C)C(=O)N(C)CCN(C)Cc1nocc1C
1,406,068,618
NXYMNRFVORQPNJ-LLVKDONJSA-N
285.413
1.625
0
10
CDAE
null
CS[C@H](C)C(=O)N(C)CCN(C)Cc1nocc1C
true
CCC(C)C(C)C(C)CCC(C)CC1CCCC1C
c1cnoc1
285.413
78.188
1.62472
5
0
Cn1cncc1[C@H](N)CO[C@H]1COC2(CCC2)C1
2,076,754,271
BYJZGKYSIWCPBC-GHMZBOCLSA-N
251.33
1.148
0
10
CDAE
null
Cn1cncc1[C@H](N)CO[C@H]1COC2(CCC2)C1
true
CC1CCCC1C(C)CCC1CCC2(CCC2)C1
c1ncc(CCOC2COC3(CCC3)C2)[nH]1
251.33
67.0274
1.1481
5
1
CCCNC(=O)[C@@H](C)NCC1([C@@H]2CCCO2)CCC1
2,088,321,214
NLJBCVSQSLHRGS-OLZOCXBDSA-N
268.401
1.84
0
10
CDAE
null
CCCNC(=O)[C@@H](C)NCC1([C@@H]2CCCO2)CCC1
true
CCCCC(C)C(C)CCC1(C2CCCC2)CCC1
C1CC(C2CCCO2)C1
268.401
76.0234
1.84
3
2
NC(=S)Cc1ccc(N[C@H]2C3C[C@@H]4C2[C@@H]4C3)nc1
2,083,125,866
BDIYXNHTCIJZLX-QEIOLOBISA-N
259.378
1.977
0
10
CDAE
null
NC(=S)Cc1ccc(N[C@H]2C3C[C@@H]4C2[C@@H]4C3)nc1
true
CC(C)CC1CCC(CC2C3CC4C(C3)C24)CC1
c1ccc(NC2C3CC4C(C3)C42)nc1
259.378
75.3311
1.9765
3
2
CCN[C@H](c1nncn1CC)[C@]1(C)CCCN1C
2,220,665,005
IAIZAUYYHBASEF-YPMHNXCESA-N
251.378
1.433
0
10
CDAE
null
CCN[C@H](c1nncn1CC)[C@]1(C)CCCN1C
true
CCCC(C1CCCC1CC)C1(C)CCCC1C
c1nnc(CC2CCCN2)[nH]1
251.378
72.3827
1.4329
5
1
CO[C@@H]1COCCN([C@@H](CN)CCCC(C)C)C1
2,326,647,369
TTWZDULMLDRPHI-KGLIPLIRSA-N
258.406
1.487
0
10
CDAE
null
CO[C@@H]1COCCN([C@@H](CN)CCCC(C)C)C1
true
CCC1CCCCC(C(CC)CCCC(C)C)C1
C1CNCCOC1
258.406
74.7204
1.4872
4
1
CCN(C)C(=O)COC(=O)[C@@H]1C[C@]12CCO[C@H](C)C2
759,662,239
LHEIWGRTNUPWOX-UHIISALHSA-N
269.341
1.213
0
10
CDAE
null
CCN(C)C(=O)COC(=O)[C@@H]1C[C@]12CCO[C@H](C)C2
true
CCC(C)C(C)CCC(C)C1CC12CCCC(C)C2
C1CC2(CCO1)CC2
269.341
69.458
1.2131
4
0
C[C@@H]1CC(=O)C[C@@H](S(=O)(=O)CCOCC2CC2)C1
2,064,511,707
IOOLIIJTTXEHRW-MFKMUULPSA-N
274.382
1.586
0
10
CDAE
null
C[C@@H]1CC(=O)C[C@@H](S(=O)(=O)CCOCC2CC2)C1
true
CC1CC(C)CC(C(C)(C)CCCCC2CC2)C1
O=C1CCCC(S(=O)(=O)CCOCC2CC2)C1
274.382
69.1398
1.5855
4
0
COC[C@H](C)N(C)C(=O)N[C@]1(C(=O)O)CCC[C@H](C)C1
49,039,554
YARFZEWTBJDULC-COPLHBTASA-N
286.372
1.696
0
10
CDAE
null
COC[C@H](C)N(C)C(=O)N[C@]1(C(=O)O)CCC[C@H](C)C1
true
CCCC(C)C(C)C(C)CC1(C(C)C)CCCC(C)C1
C1CCCCC1
286.372
75.6315
1.6962
3
2
CN[C@@H](CN1CCCCC1)c1ccc2cnn(C)c2n1
2,235,012,990
LTOQMBZNLGDRGM-AWEZNQCLSA-N
273.384
1.715
0
10
CDAE
null
CN[C@@H](CN1CCCCC1)c1ccc2cnn(C)c2n1
true
CCC(CC1CCCCC1)C1CCC2CCC(C)C2C1
c1cc2cn[nH]c2nc1CCN1CCCCC1
273.384
80.6007
1.7147
5
1
CN1C[C@H]2CN(Cc3cc(C(F)F)no3)C[C@]2(C)C1
2,094,350,457
QBXFPGTWKRMINV-ZANVPECISA-N
271.311
1.996
0
10
CDAE
null
CN1C[C@H]2CN(Cc3cc(C(F)F)no3)C[C@]2(C)C1
true
CC1CC2CC(CC3CCC(C(C)C)C3)CC2(C)C1
c1cc(CN2CC3CNCC3C2)on1
271.311
65.831
1.9957
4
0
C[C@@H]1C[C@H]1NC(=O)NC1CCC(CN(C)C)CC1
119,224,555
LFPIZXAHCWAGJS-IKWCTNDRSA-N
253.39
1.814
0
10
CDAE
null
C[C@@H]1C[C@H]1NC(=O)NC1CCC(CN(C)C)CC1
true
CC(C)CC1CCC(CC(C)CC2CC2C)CC1
O=C(NC1CCCCC1)NC1CC1
253.39
73.5364
1.8144
2
2
O=C([C@@H]1O[C@H]2CC[C@H]1C2)N1CC[C@@H](CO)C12CCC2
2,352,609,448
DOUYEZWKIWGDBI-ZDEQEGDKSA-N
265.353
1.317
0
10
CDAE
null
O=C([C@@H]1O[C@H]2CC[C@H]1C2)N1CC[C@@H](CO)C12CCC2
true
CCC1CCC(C(C)C2CC3CCC2C3)C12CCC2
O=C(C1OC2CCC1C2)N1CCCC12CCC2
265.353
69.4898
1.3174
3
1
CC1(C)[C@@H](O)[C@H]2CCN(C[C@@]3(F)CCCNC3)[C@H]21
2,312,048,712
SPRQHJWPMXPIFC-KZVDOYCCSA-N
256.365
1.169
0
10
CDAE
null
CC1(C)[C@@H](O)[C@H]2CCN(C[C@@]3(F)CCCNC3)[C@H]21
true
CC1C2CCC(CC3(C)CCCCC3)C2C1(C)C
C1CNCC(CN2CCC3CCC32)C1
256.365
69.1985
1.1693
3
2
COc1cc([C@](C)(CCCCN)OCC(=O)O)ccn1
2,291,727,177
KFLOKLKIGAPQJR-AWEZNQCLSA-N
282.34
1.536
0
10
CDAE
null
COc1cc([C@](C)(CCCCN)OCC(=O)O)ccn1
true
CCCCCC(C)(CCC(C)C)C1CCCC(CC)C1
c1ccncc1
282.34
74.6342
1.5356
5
2
CC[C@H]1CN(C(=O)c2cc(Cl)ncc2N)C[C@@H]1N(C)C
2,170,524,718
UCABIBMNAMGGTH-CABZTGNLSA-N
296.802
1.729
0
10
CDAE
null
CC[C@H]1CN(C(=O)c2cc(Cl)ncc2N)C[C@@H]1N(C)C
true
CCC1CC(C(C)C2CC(C)CCC2C)CC1C(C)C
O=C(c1ccncc1)N1CCCC1
296.802
80.8189
1.7294
4
1
CC1CC(CN)(C(=O)N[C@H]2CC[C@H](N(C)C)CC2)C1
2,121,431,483
ANRVZYSMAZILNK-NEZJFGSUSA-N
267.417
1.35
0
10
CDAE
null
CC1CC(CN)(C(=O)N[C@H]2CC[C@H](N(C)C)CC2)C1
true
CCC1(C(C)CC2CCC(C(C)C)CC2)CC(C)C1
O=C(NC1CCCCC1)C1CCC1
267.417
77.7591
1.3504
3
2
C[C@@H]1CCC[C@@H]([C@](C)(N[C@H]2C[C@H](O)C2)C(=O)O)C1
2,321,778,337
PLERKIQKRMXQCV-SKENRDBWSA-N
255.358
1.769
0
10
CDAE
null
C[C@@H]1CCC[C@@H]([C@](C)(N[C@H]2C[C@H](O)C2)C(=O)O)C1
true
CC1CC(CC(C)(C(C)C)C2CCCC(C)C2)C1
C1CCC(CNC2CCC2)CC1
255.358
69.3273
1.7689
3
3
CC1(C)CN(C[C@H](O)COCc2ccccc2)CC[C@@H]1N
381,923,421
OQZIOFOLYQMCLS-HOTGVXAUSA-N
292.423
1.623
0
10
CDAE
null
CC1(C)CN(C[C@H](O)COCc2ccccc2)CC[C@@H]1N
true
CC(CCCC1CCCCC1)CC1CCC(C)C(C)(C)C1
c1ccc(COCCCN2CCCCC2)cc1
292.423
84.9182
1.6233
4
2
c1nc(CNC[C@@H]2OC[C@@H]3CCO[C@@H]32)c2n1CCCC2
2,236,949,896
NGTMGULUMXFXCP-CQDKDKBSSA-N
277.368
1.113
0
10
CDAE
null
c1nc(CNC[C@@H]2OC[C@@H]3CCO[C@@H]32)c2n1CCCC2
true
C1CCC2C(C1)CCC2CCCC1CCC2CCCC12
c1nc(CNCC2OCC3CCOC32)c2n1CCCC2
277.368
74.4587
1.1129
5
1
O=C(O)[C@@H]1CN(C(=O)C23CCCC2CCC3)C[C@@H]1F
2,127,339,344
APOPAMQDYYPAHT-PYUIQPRZSA-N
269.316
1.838
0
10
CDAE
null
O=C(O)[C@@H]1CN(C(=O)C23CCCC2CCC3)C[C@@H]1F
true
CC(C)C1CC(C(C)C23CCCC2CCC3)CC1C
O=C(N1CCCC1)C12CCCC1CCC2
269.316
66.2268
1.8379
2
1
CC1(C)CO[C@H](CC(=O)NC2[C@@H]3CCC[C@@H]23)CN1
2,065,381,762
OIKJKPZCUJFEOX-GMTAPVOTSA-N
252.358
1.058
0
10
CDAE
null
CC1(C)CO[C@H](CC(=O)NC2[C@@H]3CCC[C@@H]23)CN1
true
CC(CC1CCC(C)(C)CC1)CC1C2CCCC21
O=C(CC1CNCCO1)NC1C2CCCC21
252.358
69.2004
1.0582
3
2
COCCN1C[C@@H](N)[C@H](c2nccn2C(C)(C)C)C1
2,133,299,982
UJAAVTSNMQZLQP-VXGBXAGGSA-N
266.389
1.011
0
10
CDAE
null
COCCN1C[C@@H](N)[C@H](c2nccn2C(C)(C)C)C1
true
CCCCC1CC(C)C(C2CCCC2C(C)(C)C)C1
c1c[nH]c(C2CCNC2)n1
266.389
76.2554
1.011
5
1
CC(C)(C)[C@@H]1CNCCN1C[C@H]1C[C@H]2CC[C@H]1O2
2,049,083,742
MOGNCMKPNTXVSI-SYQHCUMBSA-N
252.402
1.874
0
10
CDAE
null
CC(C)(C)[C@@H]1CNCCN1C[C@H]1C[C@H]2CC[C@H]1O2
true
CC(C)(C)C1CCCCC1CC1CC2CCC1C2
C1CN(CC2CC3CCC2O3)CCN1
252.402
73.6877
1.8738
3
1
COc1ccc(CNCc2cnn(C)n2)cc1Cl
290,230,576
YISDNMWSCGXCKN-UHFFFAOYSA-N
266.732
1.767
0
10
CDAE
null
COc1ccc(CNCc2cnn(C)n2)cc1Cl
true
CCC1CCC(CCCC2CCC(C)C2)CC1C
c1ccc(CNCc2cn[nH]n2)cc1
266.732
69.5507
1.7669
5
1
Cc1scc([C@@H](O)C(=O)[C@@H]2CCCS2(=O)=O)c1C
2,039,476,828
VMVNMYVZPYDPGN-WDEREUQCSA-N
288.39
1.545
0
10
CDAE
null
Cc1scc([C@@H](O)C(=O)[C@@H]2CCCS2(=O)=O)c1C
true
CC1CCC(C(C)C(C)C2CCCC2(C)C)C1C
O=C(Cc1ccsc1)C1CCCS1(=O)=O
288.39
70.5686
1.54464
5
1
O=C(NC1CCCCC1)N1C[C@@]2(CO)CC[C@]2(CO)C1
2,145,733,854
AFJPZQFRQGTVSG-HUUCEWRRSA-N
282.384
1.096
0
10
CDAE
null
O=C(NC1CCCCC1)N1C[C@@]2(CO)CC[C@]2(CO)C1
true
CCC12CCC1(CC)CC(C(C)CC1CCCCC1)C2
O=C(NC1CCCCC1)N1CC2CCC2C1
282.384
75.2493
1.0955
3
3
C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)Cc2cncnc21
1,364,575,831
YAHOUCOCGGRXOO-YPMHNXCESA-N
291.351
1.118
0
10
CDAE
null
C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)Cc2cncnc21
true
CC(CCCC1CCCC1)C1CC(C)C2CCCCC2C1
O=C(COCC1CCCO1)N1CCc2ncncc2C1
291.351
75.657
1.1179
5
0
CNC[C@@H](C1CCC1)[C@H]1CCCS(=O)(=O)CC1
214,800,450
LMHMZQCAEUZRLJ-STQMWFEESA-N
259.415
1.837
0
10
CDAE
null
CNC[C@@H](C1CCC1)[C@H]1CCCS(=O)(=O)CC1
true
CCCC(C1CCC1)C1CCCC(C)(C)CC1
O=S1(=O)CCCC(CC2CCC2)CC1
259.415
70.7525
1.837
3
1
O=C1C[C@@H](CN2CCC[C@@H](c3nccs3)C2)CO1
2,075,351,574
UUOVKRUQBNLNAW-WDEREUQCSA-N
266.366
1.886
0
10
CDAE
null
O=C1C[C@@H](CN2CCC[C@@H](c3nccs3)C2)CO1
true
CC1CCC(CC2CCCC(C3CCCC3)C2)C1
O=C1CC(CN2CCCC(c3nccs3)C2)CO1
266.366
69.595
1.8856
5
0
Cc1cnc([C@@H]2NCC3(CCOCC3)CO2)n1C
2,027,958,100
XUQIVHMYMJEEKZ-GFCCVEGCSA-N
251.33
1.144
0
10
CDAE
null
Cc1cnc([C@@H]2NCC3(CCOCC3)CO2)n1C
true
CC1CCC(C2CCC3(CCCCC3)CC2)C1C
c1c[nH]c(C2NCC3(CCOCC3)CO2)n1
251.33
67.1267
1.14372
5
1
Cn1ncc(N)c1C(=O)N[C@H]1CCc2ccccc2C1
87,872,762
ICYQMWFDIRQFFW-LBPRGKRZSA-N
270.336
1.29
0
10
CDAE
null
Cn1ncc(N)c1C(=O)N[C@H]1CCc2ccccc2C1
true
CC1CCC(C)C1C(C)CC1CCC2CCCCC2C1
O=C(NC1CCc2ccccc2C1)c1ccn[nH]1
270.336
77.3416
1.2896
4
2
N[C@@H]1CN([C@@H]2CCC23CCOCC3)C[C@@H]1C(F)F
2,319,087,065
JALHKSFRAFPTEY-HBNTYKKESA-N
260.328
1.47
0
10
CDAE
null
N[C@@H]1CN([C@@H]2CCC23CCOCC3)C[C@@H]1C(F)F
true
CC(C)C1CC(C2CCC23CCCCC3)CC1C
C1CCN(C2CCC23CCOCC3)C1
260.328
64.5504
1.4698
3
1
CCC1(CC)C[C@H](NC[C@@H]2CCO[C@H]2C(=O)O)CO1
2,132,913,914
WLVPUVXFDCCKTD-SDDRHHMPSA-N
271.357
1.413
0
10
CDAE
null
CCC1(CC)C[C@H](NC[C@@H]2CCO[C@H]2C(=O)O)CO1
true
CCC1(CC)CCC(CCC2CCCC2C(C)C)C1
C1CC(CNC2CCOC2)CO1
271.357
71.1555
1.4134
4
2
O[C@H](c1cn(C2CC2)nn1)c1ccc2cccnc2n1
2,234,937,630
QGDMHFSYCJCXNX-ZDUSSCGKSA-N
267.292
1.638
0
10
CDAE
null
O[C@H](c1cn(C2CC2)nn1)c1ccc2cccnc2n1
true
CC(C1CCC2CCCCC2C1)C1CCC(C2CC2)C1
c1cnc2nc(Cc3cn(C4CC4)nn3)ccc2c1
267.292
71.8928
1.6379
6
1
C[C@@H]1NCc2ccccc2N(CC2CN(C)C2)C1=O
2,228,658,543
DAGMFQXWLVSJKA-NSHDSACASA-N
259.353
1.073
0
10
CDAE
null
C[C@@H]1NCc2ccccc2N(CC2CN(C)C2)C1=O
true
CC1CC(CC2C(C)C(C)CCC3CCCCC32)C1
O=C1CNCc2ccccc2N1CC1CNC1
259.353
76.0837
1.0729
3
1
COC[C@@H](C)NCCCN(C)C(=O)[C@@H](F)C(C)C
1,699,528,627
SEHGIRIRUOAMKY-NEPJUHHUSA-N
262.369
1.454
0
10
CDAE
null
COC[C@@H](C)NCCCN(C)C(=O)[C@@H](F)C(C)C
true
CCCC(C)CCCCC(C)C(C)C(C)C(C)C
262.369
71.3287
1.4535
3
1
CN(CC(=O)N1CCCC1)[C@@H]1[C@H]2CCCN[C@H]2C1(C)C
693,678,240
XWWZTACPANPMAR-NWANDNLSSA-N
279.428
1.317
0
10
CDAE
null
CN(CC(=O)N1CCCC1)[C@@H]1[C@H]2CCCN[C@H]2C1(C)C
true
CC(CC(C)C1C2CCCCC2C1(C)C)C1CCCC1
O=C(CNC1CC2NCCCC21)N1CCCC1
279.428
80.5277
1.3172
3
1
CO[C@H]1CC(F)(F)CC[C@@H]1NC[C@@H]1CC[C@H](CO)O1
2,333,395,366
AXOCQZBJLJVFGJ-USZNOCQGSA-N
279.327
1.319
0
10
CDAE
null
CO[C@H]1CC(F)(F)CC[C@@H]1NC[C@@H]1CC[C@H](CO)O1
true
CCC1CCC(CCC2CCC(C)(C)CC2CC)C1
C1CCC(NCC2CCCO2)CC1
279.327
66.3665
1.3187
4
2
COC(=O)CC(C)(C)N1CCN(CCF)CC1(C)C
2,118,417,890
KZZGHRMLTDLICJ-UHFFFAOYSA-N
274.38
1.694
0
10
CDAE
null
COC(=O)CC(C)(C)N1CCN(CCF)CC1(C)C
true
CCCC1CCC(C(C)(C)CC(C)CC)C(C)(C)C1
C1CNCCN1
274.38
73.912
1.6938
4
0
CS[C@@H]1CNC[C@@H]1NC(=O)C1C[C@H](C)O[C@@H](C)C1
2,084,784,906
RJUIACWAEVVPQE-FSZOTQKASA-N
272.414
1.01
0
10
CDAE
null
CS[C@@H]1CNC[C@@H]1NC(=O)C1C[C@H](C)O[C@@H](C)C1
true
CCC1CCCC1CC(C)C1CC(C)CC(C)C1
O=C(NC1CCNC1)C1CCOCC1
272.414
74.8364
1.0096
4
2
CCC=C1CN([C@]2(C(=O)O)[C@H]3CC[C@@H]2C[C@@H](N)C3)C1
2,350,735,809
IDSWUZNFJFZWNC-LAVKHLEISA-N
264.369
1.609
0
10
CDAE
null
CCC=C1CN([C@@]2(C(=O)O)[C@@H]3CC[C@H]2C[C@H](N)C3)C1
false
CCCC1CC(C2(C(C)C)C3CCC2CC(C)C3)C1
C=C1CN(C2C3CCCC2CC3)C1
264.369
73.7372
1.6091
3
2
CCNCc1cncc(-n2cnc3c(Cl)ncnc32)n1
2,177,732,575
XFBGBAFPSFWQGF-UHFFFAOYSA-N
289.73
1.368
0
10
CDAE
null
CCNCc1cncc(-n2cnc3c(Cl)ncnc32)n1
true
CCCCC1CCCC(C2CCC3C(C)CCCC32)C1
c1cnc(-n2cnc3cncnc32)cn1
289.73
74.6407
1.3684
7
1
N[C@H](CO)c1cn(C[C@@H]2CCC3(CCCCC3)O2)nn1
718,162,575
AOIBWKSBWDKFTE-NWDGAFQWSA-N
280.372
1.152
0
10
CDAE
null
N[C@H](CO)c1cn(C[C@@H]2CCC3(CCCCC3)O2)nn1
true
CCC(C)C1CCC(CC2CCC3(CCCCC3)C2)C1
c1cn(CC2CCC3(CCCCC3)O2)nn1
280.372
73.9592
1.1521
6
2
O=C(NC1CCCCC1)OC[C@H]1CNCCOC1
2,036,927,107
FZSYVESSMSBKHP-NSHDSACASA-N
256.346
1.281
0
10
CDAE
null
O=C(NC1CCCCC1)OC[C@H]1CNCCOC1
true
CC(CCC1CCCCCC1)CC1CCCCC1
O=C(NC1CCCCC1)OCC1CNCCOC1
256.346
68.5354
1.2813
4
2
CO[C@H]([C@H](C)NC[C@@H]1C[C@H]2OCC[C@@H]2N1)C(F)(F)F
1,889,361,121
OUHPTHYDXXVMCS-LADJIXMOSA-N
282.306
1.061
0
10
CDAE
null
CO[C@H]([C@H](C)NC[C@@H]1C[C@H]2OCC[C@@H]2N1)C(F)(F)F
true
CCC(C(C)CCC1CC2CCCC2C1)C(C)(C)C
C1CC2OCCC2N1
282.306
64.0024
1.0612
4
2
CCC[C@@](C)(CO)NC(=O)N[C@@H](C)c1nnc(C)o1
1,414,744,407
HAXRCUKTSLPZTQ-UFBFGSQYSA-N
270.333
1.289
0
10
CDAE
null
CCC[C@@](C)(CO)NC(=O)N[C@@H](C)c1nnc(C)o1
true
CCCC(C)(CC)CC(C)CC(C)C1CCC(C)C1
c1nnco1
270.333
69.5162
1.28932
5
3
CC(C)[C@H]1CCN(C(=O)COC2CCNCC2)C1
159,590,340
PTDRHZRMXJGUJB-LBPRGKRZSA-N
254.374
1.26
0
10
CDAE
null
CC(C)[C@H]1CCN(C(=O)COC2CCNCC2)C1
true
CC(C)C1CCC(C(C)CCC2CCCCC2)C1
O=C(COC1CCNCC1)N1CCCC1
254.374
71.3687
1.2595
3
1
C[C@@]1(O)C[C@H]2C[C@H]1C[C@H]2NC(=O)C[C@@H]1CCCC[C@@H]1N
2,355,711,347
CZHZDFOYPACFLJ-VMSBBGIISA-N
280.412
1.56
0
10
CDAE
null
C[C@@]1(O)C[C@H]2C[C@H]1C[C@H]2NC(=O)C[C@@H]1CCCC[C@@H]1N
true
CC(CC1CCCCC1C)CC1CC2CC1CC2(C)C
O=C(CC1CCCCC1)NC1CC2CCC1C2
280.412
77.9359
1.5597
3
3
CN1C[C@@H]2C[C@H]1CN2c1cc(Cl)ccc1CCN
2,067,398,746
LZBBNGQPVNGPAP-STQMWFEESA-N
265.788
1.734
0
10
CDAE
null
CN1C[C@@H]2C[C@H]1CN2c1cc(Cl)ccc1CCN
true
CCCC1CCC(C)CC1C1CC2CC1CC2C
c1ccc(N2CC3CC2CN3)cc1
265.788
76.3794
1.7339
3
1
CC[C@H](CN)[C@@H](OCC(=O)O)c1nccc(C(F)F)n1
2,291,657,385
LZNLBWTUOJQEEO-GMSGAONNSA-N
289.282
1.541
0
10
CDAE
null
CC[C@H](CN)[C@@H](OCC(=O)O)c1nccc(C(F)F)n1
true
CCC(CC)C(CCC(C)C)C1CCCC(C(C)C)C1
c1cncnc1
289.282
66.1532
1.5414
5
2
COC(=O)c1ccc(O[C@H]2CNCC3(CC3)C2)c(N)c1
2,198,988,962
QXNRSPVEGDNACO-LLVKDONJSA-N
276.336
1.576
0
10
CDAE
null
COC(=O)c1ccc(O[C@H]2CNCC3(CC3)C2)c(N)c1
true
CCC(C)C1CCC(CC2CCCC3(CC3)C2)C(C)C1
c1ccc(OC2CNCC3(CC3)C2)cc1
276.336
75.7636
1.5763
5
2
NC(=S)[C@H]1CC(F)(F)CN1C(=O)C[C@@H]1C[C@H]2C[C@H]2C1
2,270,543,624
JOVQWHGRVPABRW-UTINFBMNSA-N
288.363
1.945
0
10
CDAE
null
NC(=S)[C@H]1CC(F)(F)CN1C(=O)C[C@H]1C[C@@H]2C[C@@H]2C1
false
CC(C)C1CC(C)(C)CC1C(C)CC1CC2CC2C1
O=C(CC1CC2CC2C1)N1CCCC1
288.363
70.7884
1.9449
2
1
C[C@@H]1CC(C(=O)N2CC[C@]2(C)CCN)C[C@@H](C)O1
2,084,704,608
JCOOSEZRMXOBLJ-GYSYKLTISA-N
254.374
1.53
0
10
CDAE
null
C[C@@H]1CC(C(=O)N2CC[C@]2(C)CCN)C[C@@H](C)O1
true
CCCC1(C)CCC1C(C)C1CC(C)CC(C)C1
O=C(C1CCOCC1)N1CCC1
254.374
71.1394
1.5298
3
1
C[C@H]1CN(C(=O)C2(C)CC2)CC[C@H]1CNC(=O)C(F)F
1,413,948,800
VDQVIPBOCVRQMV-UWVGGRQHSA-N
288.338
1.652
0
10
CDAE
null
C[C@H]1CN(C(=O)C2(C)CC2)CC[C@H]1CNC(=O)C(F)F
true
CC(C)C(C)CCC1CCC(C(C)C2(C)CC2)CC1C
O=C(C1CC1)N1CCCCC1
288.338
70.2057
1.6524
2
1
C[C@@H](O)[C@H]1Nc2cc(Br)c(F)cc2NC1=O
1,982,494,384
NUSGKGOGNMRZDM-ALFREKQPSA-N
289.104
1.702
0
10
CDAE
null
C[C@@H](O)[C@H]1Nc2cc(Br)c(F)cc2NC1=O
true
CC(C)C1CC2CC(C)C(C)CC2CC1C
O=C1CNc2ccccc2N1
289.104
61.8212
1.7016
3
3
CO[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2N(C)[C@H]1CCC[C@@H]1CN
2,308,676,573
SQSCCYYHXOLHIS-PMXAPFLYSA-N
252.402
1.859
0
10
CDAE
null
CO[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2N(C)[C@H]1CCC[C@@H]1CN
true
CCC1CC2CC1CC2C(C)C1CCCC1CC
C1CCC(NC2CC3CCC2C3)C1
252.402
73.3624
1.8591
3
1
NC(CF)(CF)C(=O)NC[C@H]1CC[C@H](C(F)(F)F)C1
2,277,919,953
PISICCQGPVMAPV-YUMQZZPRSA-N
288.26
1.718
0
10
CDAE
null
NC(CF)(CF)C(=O)NC[C@H]1CC[C@H](C(F)(F)F)C1
true
CCC(C)(CC)C(C)CCC1CCC(C(C)(C)C)C1
C1CCCC1
288.26
58.7641
1.7177
2
2
COCCNC[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
2,145,857,995
ICZCWEOREXKFFU-BYNSBNAKSA-N
278.396
1.426
0
10
CDAE
null
COCCNC[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
true
CCCCCCC1CCCC1C(C)C1CC2CCC1C2
O=C(C1CC2C=CC1C2)N1CCCC1
278.396
78.3247
1.4256
3
1
CC(=O)Nc1cccc(C(=O)N[C@@H]2CCCC[C@H]2N)c1
128,440,494
HCTPYEOPHNCNLQ-ZIAGYGMSSA-N
275.352
1.645
0
10
CDAE
null
CC(=O)Nc1cccc(C(=O)N[C@@H]2CCCC[C@H]2N)c1
true
CC(C)CC1CCCC(C(C)CC2CCCCC2C)C1
O=C(NC1CCCCC1)c1ccccc1
275.352
78.4433
1.6447
3
3
CN[C@H](CC(C)(C)COC)[C@]1(O)C[C@H](OC)C1(C)C
2,100,191,697
NCFNMOKNXCGTOA-TYNCELHUSA-N
273.417
1.813
0
10
CDAE
null
CN[C@H](CC(C)(C)COC)[C@]1(O)C[C@H](OC)C1(C)C
true
CCCC(C)(C)CC(CC)C1(C)CC(CC)C1(C)C
C1CCC1
273.417
77.2665
1.8131
4
2
CCN1[C@@H](C)CN(CC2(CS(C)(=O)=O)CC2)C[C@@H]1C
2,130,367,665
IQYDYWQNTRELAP-STQMWFEESA-N
288.457
1.226
0
10
CDAE
null
CCN1[C@@H](C)CN(CC2(CS(C)(=O)=O)CC2)C[C@@H]1C
true
CCC1C(C)CC(CC2(CC(C)(C)C)CC2)CC1C
C1CN(CC2CC2)CCN1
288.457
79.1218
1.2257
4
0
C[C@H](N[C@]1(C(=O)O)CCCCC[C@H]1C)c1cnn[nH]1
2,345,775,960
ASBJCFWGKQZFPO-GBIKHYSHSA-N
266.345
1.879
0
10
CDAE
null
C[C@H](N[C@]1(C(=O)O)CCCCC[C@H]1C)c1cnn[nH]1
true
CC(CC1(C(C)C)CCCCCC1C)C1CCCC1
c1nn[nH]c1CNC1CCCCCC1
266.345
70.5492
1.8789
4
3
Cc1c(NC(=O)N2CCCSC[C@@H]2C)nnn1C
931,751,367
XNOHIRFTOVDHEL-QMMMGPOBSA-N
269.374
1.483
0
10
CDAE
null
Cc1c(NC(=O)N2CCCSC[C@@H]2C)nnn1C
true
CC1CCC(CC(C)C2CCCCCC2C)C1C
O=C(Nc1c[nH]nn1)N1CCCSCC1
269.374
72.8687
1.48282
5
1
CC1(C)CC(N[C@@](C)(C[C@@H]2CCCN2)C(=O)O)C1
2,324,206,815
BNBHGJPJYCTCCL-HZMBPMFUSA-N
254.374
1.75
0
10
CDAE
null
CC1(C)CC(N[C@@](C)(C[C@@H]2CCCN2)C(=O)O)C1
true
CC(C)C(C)(CC1CCCC1)CC1CC(C)(C)C1
C1CC(NCCC2CCCN2)C1
254.374
71.6212
1.75
3
3
CNc1ccnc(C(=O)NC[C@@H]2C[C@H]3C[C@H]3CO2)c1
2,122,832,832
FLLGTOCJVCMOPY-SCVCMEIPSA-N
261.325
1.278
0
10
CDAE
null
CNc1ccnc(C(=O)NC[C@@H]2C[C@H]3C[C@H]3CO2)c1
true
CCC1CCCC(C(C)CCC2CCC3CC3C2)C1
O=C(NCC1CC2CC2CO1)c1ccccn1
261.325
72.0709
1.2781
4
2
COC(=O)[C@@H](N)C(C)(C)S(=O)(=O)C[C@@H]1C=CCCC1
1,882,485,482
FANRZMZUEPAHSI-GHMZBOCLSA-N
289.397
1.036
0
10
CDAE
null
COC(=O)[C@@H](N)C(C)(C)S(=O)(=O)C[C@@H]1C=CCCC1
true
CCC(C)C(C)C(C)(C)C(C)(C)CC1CCCCC1
C1=CCCCC1
289.397
74.3382
1.0364
5
1
CCN(C)C[C@H]1CCN(c2ncnc(NC)c2F)C1
2,137,618,496
MUQSUTFBQGUSTR-SNVBAGLBSA-N
267.352
1.435
0
10
CDAE
null
CCN(C)C[C@H]1CCN(c2ncnc(NC)c2F)C1
true
CCC(C)CC1CCC(C2CCCC(CC)C2C)C1
c1cc(N2CCCC2)ncn1
267.352
75.0277
1.4354
5
1
CCn1ccnc1[C@H](C)NC(=O)N[C@@H]1CC[C@H](OC)C1
454,852,627
WOVHYBQNEPUQTI-TUAOUCFPSA-N
280.372
1.831
0
10
CDAE
null
CCn1ccnc1[C@H](C)NC(=O)N[C@@H]1CC[C@H](OC)C1
true
CCC1CCC(CC(C)CC(C)C2CCCC2CC)C1
O=C(NCc1ncc[nH]1)NC1CCCC1
280.372
76.4194
1.8307
4
2
CC(C)CCNC/C=C\CNC(=O)c1cncn1C
1,274,173,783
HIEWBRBUINQMTN-PLNGDYQASA-N
264.373
1.342
0
10
CDAE
null
CC(C)CCNC/C=C\CNC(=O)c1cncn1C
true
CC(C)CCCCCCCCC(C)C1CCCC1C
c1c[nH]cn1
264.373
77.0059
1.3418
4
2
CN[C@H](C(=O)N(C)[C@@H]1CCOC2(CCC2)C1)C(C)C
1,889,745,555
XXDWGAKITQMTJJ-OLZOCXBDSA-N
268.401
1.791
0
10
CDAE
null
CN[C@H](C(=O)N(C)[C@@H]1CCOC2(CCC2)C1)C(C)C
true
CCC(C(C)C)C(C)C(C)C1CCCC2(CCC2)C1
C1CCC2(CCC2)OC1
268.401
76.0117
1.7905
3
1
CCN[C@H](C[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)[C@]1(O)C[C@@H]2COC[C@@H]21
2,357,136,915
UDCRRFDUVUHHIW-DEVIJRIVSA-N
277.408
1.654
0
10
CDAE
null
CCN[C@H](C[C@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@@H]31)[C@]1(O)C[C@@H]2COC[C@@H]21
false
CCCC(CC1C2CC3C(C2)C13)C1(C)CC2CCCC21
C(CC1C2CC3C(C2)C13)C1CC2COCC12
277.408
76.1315
1.654
3
2
Cc1ocnc1C(=O)N1CCC[C@@H](CCNCCF)C1
1,666,087,000
COCFDMZITOJPGB-LBPRGKRZSA-N
283.347
1.784
0
10
CDAE
null
Cc1ocnc1C(=O)N1CCC[C@@H](CCNCCF)C1
true
CCCCCCC1CCCC(C(C)C2CCCC2C)C1
O=C(c1cocn1)N1CCCCC1
283.347
73.3292
1.78442
4
1
C[C@@H](CN)[C@H](F)C(=O)N1CCOCCC12CCC2
1,973,618,670
XSUGAMDJXRESSH-QWRGUYRKSA-N
258.337
1.091
0
10
CDAE
null
C[C@@H](CN)[C@H](F)C(=O)N1CCOCCC12CCC2
true
CCC(C)C(C)C(C)C1CCCCCC12CCC2
C1CC2(C1)CCOCCN2
258.337
66.8454
1.0909
3
1
Cc1ncsc1[C@H](N)CN1C(=O)CC(C)CC1=O
2,222,061,016
BUIJYJIYHSSFLW-SECBINFHSA-N
267.354
1.236
0
10
CDAE
null
Cc1ncsc1[C@H](N)CN1C(=O)CC(C)CC1=O
true
CC1CC(C)C(CC(C)C2CCCC2C)C(C)C1
O=C1CCCC(=O)N1CCc1cncs1
267.354
68.8974
1.23642
5
1
C[C@H](NC(=O)NC[C@H]1C[C@H](C(=O)O)C1)C1CC(F)(F)C1
2,237,680,420
OKUGHWNXYJFSCB-CIUDSAMLSA-N
290.31
1.83
0
10
CDAE
null
C[C@H](NC(=O)NC[C@H]1C[C@H](C(=O)O)C1)C1CC(F)(F)C1
true
CC(CCC1CC(C(C)C)C1)CC(C)C1CC(C)(C)C1
O=C(NCC1CCC1)NCC1CCC1
290.31
67.5172
1.8302
2
3
C[C@@]12CNC[C@]1(C)CN(C(=O)c1ccns1)C2
705,313,716
KSOVCHUFIMNESB-TXEJJXNPSA-N
251.355
1.215
0
10
CDAE
null
C[C@@]12CNC[C@]1(C)CN(C(=O)c1ccns1)C2
true
CC(C1CCCC1)C1CC2(C)CCCC2(C)C1
O=C(c1ccns1)N1CC2CNCC2C1
251.355
67.1012
1.2147
4
1
ClC1=C2NC[C@H](c3ccccc3)CN=C2NC=N1
2,040,849,590
BTHSZXLCFSJRHK-JTQLQIEISA-N
260.728
1.811
0
10
CDAE
null
ClC1=C2NC[C@H](c3ccccc3)CN=C2NC=N1
true
CC1CCCC2CCC(C3CCCCC3)CCC12
C1=NC=C2NCC(c3ccccc3)CN=C2N1
260.728
73.9944
1.8113
4
2
O=C(c1cccc(-n2ccnn2)c1)N1CC2(C1)CC2(F)F
655,185,167
GMVVVRLEGRTRBQ-UHFFFAOYSA-N
290.273
1.749
0
10
CDAE
null
O=C(c1cccc(-n2ccnn2)c1)N1CC2(C1)CC2(F)F
true
CC(C1CCCC(C2CCCC2)C1)C1CC2(C1)CC2(C)C
O=C(c1cccc(-n2ccnn2)c1)N1CC2(CC2)C1
290.273
69.2595
1.7485
4
0
C1CCN2CCN([C@@H]3CC[C@@]34CCCNC4)C[C@@H]2C1
2,129,582,304
UDLDCLQQKMHIFI-ARFHVFGLSA-N
263.429
1.689
0
10
CDAE
null
C1CCN2CCN([C@@H]3CC[C@@]34CCCNC4)C[C@@H]2C1
true
C1CCC2(CC1)CCC2C1CCC2CCCCC2C1
C1CCN2CCN(C3CCC34CCCNC4)CC2C1
263.429
78.3437
1.6887
3
1