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zinc20

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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
CC(C)(CN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1)n1cc(N)cn1
718,244,710
NTPJNSFTILYBLA-XJFOESAGSA-N
276.384
1.31
0
10
CDAE
null
CC(C)(CN1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1)n1cc(N)cn1
false
CC1CCC(C(C)(C)CC2CC3C4CCC(C4)C3C2)C1
c1cnn(CCN2CC3C4CCC(O4)C3C2)c1
276.384
77.2764
1.3096
5
1
O=C(c1ccoc1Cl)N1C[C@@H](O)CC2(CC2)C1
1,926,008,262
GBFFWQVJQSHMFN-QMMMGPOBSA-N
255.701
1.92
0
10
CDAE
null
O=C(c1ccoc1Cl)N1C[C@@H](O)CC2(CC2)C1
true
CC1CC(C(C)C2CCCC2C)CC2(CC2)C1
O=C(c1ccoc1)N1CCCC2(CC2)C1
255.701
61.9123
1.92
3
1
C[C@@H](N)C(C)(C)C(=O)N1C[C@H](O)C[C@H]2CCCC[C@@H]21
2,264,956,563
WJAXYFCNZMPNAK-LPWJVIDDSA-N
268.401
1.512
0
10
CDAE
null
C[C@@H](N)C(C)(C)C(=O)N1C[C@H](O)C[C@H]2CCCC[C@@H]21
true
CC1CC2CCCCC2C(C(C)C(C)(C)C(C)C)C1
C1CCC2NCCCC2C1
268.401
75.5132
1.5118
3
2
CC[C@H]1[C@@H](N)CCN1C(=O)c1ccnn1C(C)C
2,260,363,807
WEUJIHGTMRWPMP-QWRGUYRKSA-N
250.346
1.416
0
10
CDAE
null
CC[C@H]1[C@@H](N)CCN1C(=O)c1ccnn1C(C)C
true
CCC1C(C)CCC1C(C)C1CCCC1C(C)C
O=C(c1ccn[nH]1)N1CCCC1
250.346
70.3199
1.4158
4
1
CCc1ncc(CN2C[C@@H](N)C[C@@]2(C)COC)s1
2,316,824,719
OMYYSLWHHQUPFY-GWCFXTLKSA-N
269.414
1.644
0
10
CDAE
null
CCc1ncc(CN2C[C@@H](N)C[C@@]2(C)COC)s1
true
CCCC1(C)CC(C)CC1CC1CCC(CC)C1
c1ncc(CN2CCCC2)s1
269.414
74.7754
1.6436
5
1
O[C@H](C[C@H]1COCCO1)C[C@@H]1CC[C@H]2C[C@@H]1CO2
2,312,714,205
UTTKFMRMHNWCPU-NDKCEZKHSA-N
256.342
1.358
0
10
CDAE
null
O[C@H](C[C@H]1COCCO1)C[C@@H]1CC[C@H]2C[C@@H]1CO2
true
CC(CC1CCCCC1)CC1CCC2CCC1C2
C(CC1COCCO1)CC1CCC2CC1CO2
256.342
66.3708
1.358
4
1
CN(C(=O)c1cnc(NN)nc1)C1C[C@H]2CC[C@H](C1)C2
697,714,571
GJBXWWIYGLTQQX-UWVGGRQHSA-N
275.356
1.413
0
10
CDAE
null
CN(C(=O)c1cnc(NN)nc1)C1C[C@H]2CC[C@H](C1)C2
true
CCC1CCC(C(C)C(C)C2CC3CCC(C3)C2)CC1
O=C(NC1CC2CCC(C2)C1)c1cncnc1
275.356
75.7886
1.4129
5
2
COc1ccc([C@@H](N)Cc2csnc2OC)cn1
711,588,243
CCTQIKAUYDMNGB-JTQLQIEISA-N
265.338
1.798
0
10
CDAE
null
COc1ccc([C@@H](N)Cc2csnc2OC)cn1
true
CCC1CCC(C(C)CC2CCCC2CC)CC1
c1cncc(CCc2cnsc2)c1
265.338
70.0874
1.7978
6
1
O=C(c1ccco1)N1CCO[C@@H]2CN(c3ccccn3)C[C@@H]21
247,875,060
NKSNVFOIHHMYGI-GXTWGEPZSA-N
299.33
1.404
0
10
CDAE
null
O=C(c1ccco1)N1CCO[C@@H]2CN(c3ccccn3)C[C@@H]21
true
CC(C1CCCC1)C1CCCC2CC(C3CCCCC3)CC21
O=C(c1ccco1)N1CCOC2CN(c3ccccn3)CC21
299.33
79.7225
1.4044
5
0
COc1ccc(C[C@H](C)CN(C)C[C@@H](O)CO)cc1
930,131,514
FBUALOAWMLJVSS-GXTWGEPZSA-N
267.369
1.159
0
10
CDAE
null
COc1ccc(C[C@H](C)CN(C)C[C@@H](O)CO)cc1
true
CCC(C)CC(C)CC(C)CC1CCC(CC)CC1
c1ccccc1
267.369
76.4516
1.1588
4
2
CC1(C)CC[C@@](O)(CNC(=O)[C@@H]2C[C@@H]3CC[C@H]2O3)C1
2,332,958,772
SFEMXBDCBBRYQG-YFCNSXCBSA-N
267.369
1.611
0
10
CDAE
null
CC1(C)CC[C@@](O)(CNC(=O)[C@@H]2C[C@@H]3CC[C@H]2O3)C1
true
CC(CCC1(C)CCC(C)(C)C1)C1CC2CCC1C2
O=C(NCC1CCCC1)C1CC2CCC1O2
267.369
71.5935
1.6113
3
2
CCN[C@H](c1nnn(C)c1C)[C@H](C)C[C@@H]1CCOC1
2,352,984,260
SVOSIYCZLLQFBI-WXHSDQCUSA-N
266.389
1.837
0
10
CDAE
null
CCN[C@H](c1nnn(C)c1C)[C@H](C)C[C@@H]1CCOC1
true
CCCC(C(C)CC1CCCC1)C1CCC(C)C1C
c1[nH]nnc1CCCC1CCOC1
266.389
74.8647
1.83682
5
1
Cc1nc(C)c(Br)c([C@](C)(CN)[C@@H](C)O)n1
323,337,850
XJTHCZYUSQMZKV-RDDDGLTNSA-N
288.189
1.453
0
10
CDAE
null
Cc1nc(C)c(Br)c([C@](C)(CN)[C@@H](C)O)n1
true
CCC(C)(C(C)C)C1CC(C)CC(C)C1C
c1cncnc1
288.189
67.2932
1.45314
4
2
CN(C(=O)[C@@H]1[C@H]2CCCN[C@H]21)C1CSCCSC1
2,221,349,967
MFKQOQYESVPGHI-IJLUTSLNSA-N
286.466
1.291
0
10
CDAE
null
CN(C(=O)[C@@H]1[C@H]2CCCN[C@H]21)C1CSCCSC1
true
CC(C1CCCCCC1)C(C)C1C2CCCCC21
O=C(NC1CSCCSC1)C1C2CCCNC21
286.466
79.2127
1.2914
4
1
C[C@@H]1CCOC[C@@H]1N(C)CCSC1CCNCC1
2,035,131,724
JCPQYONIJGHFFG-OCCSQVGLSA-N
272.458
1.828
0
10
CDAE
null
C[C@@H]1CCOC[C@@H]1N(C)CCSC1CCNCC1
true
CC1CCCCC1C(C)CCCC1CCCCC1
C1COCC(NCCSC2CCNCC2)C1
272.458
79.3677
1.8284
4
1
CC(C)COC(=O)[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C
2,209,092,618
OSXBYIJAFZCBCE-ZJUUUORDSA-N
275.345
1.46
0
10
CDAE
null
CC(C)COC(=O)[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C
true
CC(C)CCC(C)C(C)C(C)CC(C)CC(C)(C)C
275.345
70.6355
1.4597
5
2
C[C@@H](CO)CC1CN(c2ccn(C(F)(F)F)n2)C1
2,263,392,430
FFFVLGRYSPYYFU-MRVPVSSYSA-N
263.263
1.814
0
10
CDAE
null
C[C@@H](CO)CC1CN(c2ccn(C(F)(F)F)n2)C1
true
CCC(C)CC1CC(C2CCC(C(C)(C)C)C2)C1
c1cc(N2CCC2)n[nH]1
263.263
60.0948
1.8141
4
1
CCN1CCC[C@@H](NC(=O)C[C@H](N)C(C)(C)C)C1
136,912,249
YJVPLMBOHOTGBN-NEPJUHHUSA-N
255.406
1.35
0
10
CDAE
null
CCN1CCC[C@@H](NC(=O)C[C@H](N)C(C)(C)C)C1
true
CCC1CCCC(CC(C)CC(C)C(C)(C)C)C1
C1CCNCC1
255.406
75.3261
1.3504
3
2
C[C@H](C1CCC1)[C@@H](CN)N1CCN(C)[C@@H]2CC[C@@H]21
2,309,390,598
VTJNAMVZQKLQTA-REBRKWNGSA-N
251.418
1.528
0
10
CDAE
null
C[C@H](C1CCC1)[C@@H](CN)N1CCN(C)[C@@H]2CC[C@@H]21
true
CCC(C(C)C1CCC1)C1CCC(C)C2CCC21
C1CC(CCN2CCNC3CCC32)C1
251.418
75.4934
1.5283
3
1
Cc1ccc(S(=O)(=O)N[C@H](C)C(F)(F)F)c(NN)c1
404,932,532
MQBMCRHJULQHHZ-SSDOTTSWSA-N
297.302
1.51
0
10
CDAE
null
Cc1ccc(S(=O)(=O)N[C@H](C)C(F)(F)F)c(NN)c1
true
CCC1CC(C)CCC1C(C)(C)CC(C)C(C)(C)C
c1ccccc1
297.302
64.8276
1.50972
4
3
CC1(C)CC(CS(=O)(=O)NC[C@H]2CC[C@@H]2N)C1
2,005,425,251
BDUTUNMTGHZANY-MNOVXSKESA-N
260.403
1.079
0
10
CDAE
null
CC1(C)CC(CS(=O)(=O)NC[C@H]2CC[C@@H]2N)C1
true
CC1CCC1CCC(C)(C)CC1CC(C)(C)C1
O=S(=O)(CC1CCC1)NCC1CCC1
260.403
68.9939
1.0793
3
2
CN[C@@H](c1ncnc2scnc12)[C@H](CN)CC(C)C
2,132,667,524
QLKMXDMIBOOQGU-VHSXEESVSA-N
279.413
1.968
0
10
CDAE
null
CN[C@@H](c1ncnc2scnc12)[C@H](CN)CC(C)C
true
CCC(CC(C)C)C(CC)C1CCCC2CCCC21
c1ncc2ncsc2n1
279.413
79.0101
1.9678
6
2
C[C@@H]1CN(C)CC[C@]1(Oc1ccccc1F)C(=O)O
2,088,769,125
RSDIROBLTBESFK-QMTHXVAHSA-N
267.3
2
0
10
CDAE
null
C[C@@H]1CN(C)CC[C@]1(Oc1ccccc1F)C(=O)O
true
CC1CCC(CC2CCCCC2C)(C(C)C)C(C)C1
c1ccc(OC2CCNCC2)cc1
267.3
68.6728
1.9995
3
1
CCN(C(=O)CN1CCC[C@@H](CO)C1)c1ccc(F)cc1
48,582,287
WAFJCKADKWBFOZ-CYBMUJFWSA-N
294.37
1.883
0
10
CDAE
null
CCN(C(=O)CN1CCC[C@@H](CO)C1)c1ccc(F)cc1
true
CCC1CCCC(CC(C)C(CC)C2CCC(C)CC2)C1
O=C(CN1CCCCC1)Nc1ccccc1
294.37
80.6768
1.8829
3
1
C[C@@H]1C[C@@H](C(=O)N2C[C@H]3CCC[C@@]2(CN)C3)[C@@H](C)O1
1,967,137,514
IJTZJFAIODJZQJ-VVSAWPALSA-N
266.385
1.53
0
10
CDAE
null
C[C@@H]1C[C@@H](C(=O)N2C[C@H]3CCC[C@@]2(CN)C3)[C@@H](C)O1
true
CCC12CCCC(CC1C(C)C1CC(C)CC1C)C2
O=C(C1CCOC1)N1CC2CCCC1C2
266.385
73.5724
1.5298
3
1
C[C@@H]1CCC[C@@H](COc2cc(C(N)=O)ccc2N)O1
2,338,756,472
ZNMHMAWGXLNONS-KOLCDFICSA-N
264.325
1.704
0
10
CDAE
null
C[C@@H]1CCC[C@@H](COc2cc(C(N)=O)ccc2N)O1
true
CC1CCCC(CCC2CC(C(C)C)CCC2C)C1
c1ccc(OCC2CCCCO2)cc1
264.325
73.0533
1.7041
4
2
CCc1ocnc1[C@H](N)c1nc2nccnc2s1
2,256,523,395
YNFHFONONSPQEK-ZETCQYMHSA-N
261.31
1.685
0
10
CDAE
null
CCc1ocnc1[C@H](N)c1nc2nccnc2s1
true
CCC1CCCC1C(C)C1CC2CCCCC2C1
c1cnc2sc(Cc3cocn3)nc2n1
261.31
67.1214
1.6848
7
1
Nc1cc(C(=O)N2CCCC[C@@H]2C2(O)CC2)ccc1F
2,187,041,646
HNNYNYRYPHYHAH-CYBMUJFWSA-N
278.327
1.928
0
10
CDAE
null
Nc1cc(C(=O)N2CCCC[C@@H]2C2(O)CC2)ccc1F
true
CC1CCC(C(C)C2CCCCC2C2(C)CC2)CC1C
O=C(c1ccccc1)N1CCCCC1C1CC1
278.327
73.6717
1.9275
3
2
COc1nccc2c1NC(=O)C[C@H](C(F)(F)F)N2
2,260,206,032
JPSQOPHCEVASHZ-ZCFIWIBFSA-N
261.203
1.775
0
10
CDAE
null
COc1nccc2c1NC(=O)C[C@H](C(F)(F)F)N2
true
CCC1CCCC2CC(C(C)(C)C)CC(C)CC12
O=C1CCNc2ccncc2N1
261.203
57.5014
1.7752
4
2
C[C@H](F)[C@H](N)CN1CCC[C@@H](CN2CCCC2)C1
2,069,782,262
OWJBZVSEYZNPER-MELADBBJSA-N
257.397
1.48
0
10
CDAE
null
C[C@H](F)[C@H](N)CN1CCC[C@@H](CN2CCCC2)C1
true
CC(C)C(C)CC1CCCC(CC2CCCC2)C1
C1CNCC(CN2CCCC2)C1
257.397
73.3834
1.4795
3
1
CCCN[C@]1(CO)CCC[C@H]1CCOCCOC
93,620,567
WRUVQDZFAVAEKV-KBPBESRZSA-N
259.39
1.57
0
10
CDAE
null
CCCN[C@]1(CO)CCC[C@H]1CCOCCOC
true
CCCCCCCC1CCCC1(CC)CCCC
C1CCCC1
259.39
72.7635
1.5703
4
2
CC[C@@]12CC[C@@]([C@H](C[C@H]3CCOC3)NN)(CO1)C2
2,082,030,739
HYNSTVQFBLFENJ-RFGFWPKPSA-N
254.374
1.594
0
10
CDAE
null
CC[C@@]12CC[C@@]([C@H](C[C@H]3CCOC3)NN)(CO1)C2
true
CCC(CC1CCCC1)C12CCC(CC)(CC1)C2
C1CC(CCC23CCC(C2)OC3)CO1
254.374
69.9121
1.5942
4
2
N[C@H]([C@@H]1CCO[C@@]2(CCOC2)C1)[C@]1(O)CC[C@@H]2C[C@@H]2C1
1,917,708,898
MNZCQNZIJAXFPQ-JQOWZUPLSA-N
281.396
1.451
0
10
CDAE
null
N[C@H]([C@@H]1CCO[C@@]2(CCOC2)C1)[C@]1(O)CC[C@@H]2C[C@@H]2C1
true
CC(C1CCCC2(CCCC2)C1)C1(C)CCC2CC2C1
C1CC2(CO1)CC(CC1CCC3CC3C1)CCO2
281.396
75.2162
1.4505
4
2
COc1ccc(C)c(C(=O)[C@@]2(O)CNC(C)(C)C2)c1
2,099,045,517
DCSQCFJSNIFZKN-HNNXBMFYSA-N
263.337
1.689
0
10
CDAE
null
COc1ccc(C)c(C(=O)[C@@]2(O)CNC(C)(C)C2)c1
true
CCC1CCC(C)C(C(C)C2(C)CCC(C)(C)C2)C1
O=C(c1ccccc1)C1CCNC1
263.337
73.71
1.68932
4
2
CC[C@]1(C)CCN([C@@](C)(CN)c2cn(C)cn2)C1
2,038,229,071
IYOGQFOFUQICEQ-KGLIPLIRSA-N
250.39
1.716
0
10
CDAE
null
CC[C@]1(C)CCN([C@@](C)(CN)c2cn(C)cn2)C1
true
CCC1(C)CCC(C(C)(CC)C2CCC(C)C2)C1
c1nc(CN2CCCC2)c[nH]1
250.39
74.2024
1.716
4
1
CC[C@@]1(CO)C[C@@H]1CN(C)Cc1cccn2cnnc12
2,208,358,686
BXBIORIYRDCGNW-HIFRSBDPSA-N
274.368
1.57
0
10
CDAE
null
CC[C@@]1(CO)C[C@@H]1CN(C)Cc1cccn2cnnc12
true
CCC1(CC)CC1CC(C)CC1CCCC2CCCC21
c1cc(CNCC2CC2)c2nncn2c1
274.368
77.2378
1.5697
5
1
CCN[C@H](CN(C)[C@H](C)[C@H]1CCCCO1)[C@H](C)OC
1,885,291,646
HMLSLEIIIKDZOF-LXTVHRRPSA-N
272.433
1.889
0
10
CDAE
null
CCN[C@H](CN(C)[C@H](C)[C@H]1CCCCO1)[C@H](C)OC
true
CCCC(CC(C)C(C)C1CCCCC1)C(C)CC
C1CCOCC1
272.433
79.6187
1.8888
4
1
COc1cc([C@H](N)[C@H](O)c2ccnc(C)n2)cnc1C
2,290,130,765
SORNOVLBABXHSG-UONOGXRCSA-N
274.324
1.23
0
10
CDAE
null
COc1cc([C@H](N)[C@H](O)c2ccnc(C)n2)cnc1C
true
CCC1CC(C(C)C(C)C2CCCC(C)C2)CCC1C
c1cncc(CCc2ccncn2)c1
274.324
74.1832
1.23044
6
2
CCN[C@H]1CCN(C(=O)NCC2CC(C)(F)C2)C1
2,257,717,277
XKZATVJGRNRLEK-AKJDGMEZSA-N
257.353
1.518
0
10
CDAE
null
CCN[C@H]1CCN(C(=O)NCC2CC(C)(F)C2)C1
true
CCCC1CCC(C(C)CCC2CC(C)(C)C2)C1
O=C(NCC1CCC1)N1CCCC1
257.353
69.2904
1.518
2
2
NCCO[C@@H](CCCO[C@H]1CCOC1)c1cnccn1
2,293,066,403
AMJONBRKTVFCPH-JSGCOSHPSA-N
281.356
1.079
0
10
CDAE
null
NCCO[C@@H](CCCO[C@H]1CCOC1)c1cnccn1
true
CCCCC(CCCCC1CCCC1)C1CCCCC1
c1cnc(CCCCOC2CCOC2)cn1
281.356
74.1894
1.0787
6
1
CC[C@]1(C)CC(=O)N([C@H](C(=O)O)C2CCCC2)C1=O
2,122,734,939
BRIJIYQRKRWLPA-SMDDNHRTSA-N
267.325
1.805
0
10
CDAE
null
CC[C@]1(C)CC(=O)N([C@H](C(=O)O)C2CCCC2)C1=O
true
CCC1(C)CC(C)C(C(C(C)C)C2CCCC2)C1C
O=C1CCC(=O)N1CC1CCCC1
267.325
68.2498
1.805
3
1
C[C@@H](N=c1[nH]c(C(C)(C)C(=O)O)cs1)C12CC(CO1)C2
2,153,234,226
HEZMFLJJRYZYLV-NQTXRORDSA-N
296.392
1.907
0
10
CDAE
null
C[C@@H](N=c1[nH]c(C(C)(C)C(=O)O)cs1)C12CC(CO1)C2
true
CC(CC1CCC(C(C)(C)C(C)C)C1)C12CCC(C1)C2
c1csc(=NCC23CC(CO2)C3)[nH]1
296.392
75.7635
1.9066
4
2
C[C@@H]1CC[C@@]2(CN[C@H](CC(=O)N3CCCC3)O2)C1
2,081,785,774
NVLGSXKIEWZUGR-DYEKYZERSA-N
252.358
1.504
0
10
CDAE
null
C[C@@H]1CC[C@@]2(CN[C@H](CC(=O)N3CCCC3)O2)C1
true
CC1CCC2(CCC(CC(C)C3CCCC3)C2)C1
O=C(CC1NCC2(CCCC2)O1)N1CCCC1
252.358
69.0527
1.5036
3
1
C[C@H]1CC(=O)CCN1C(=O)c1ccncc1Cl
2,004,567,901
OFWKKROEVJGJRG-QMMMGPOBSA-N
252.701
1.929
0
10
CDAE
null
C[C@H]1CC(=O)CCN1C(=O)c1ccncc1Cl
true
CC1CCC(C(C)C2CCCCC2C)C(C)C1
O=C1CCN(C(=O)c2ccncc2)CC1
252.701
63.9865
1.9286
3
0
O=C1CN([C@H]2C[C@H](C(F)(F)F)C2)C(=O)[C@@H]2CCCCN12
2,232,689,874
WRSXWLUCZVDHMP-GUBZILKMSA-N
290.285
1.551
0
10
CDAE
null
O=C1CN([C@H]2C[C@H](C(F)(F)F)C2)C(=O)[C@@H]2CCCCN12
true
CC1CC(C2CC(C(C)(C)C)C2)C(C)C2CCCCC12
O=C1C2CCCCN2C(=O)CN1C1CCC1
290.285
63.632
1.5506
2
0
COC(=O)[C@@]1(NC(C)C)CCOC[C@@H]1C(F)(F)F
1,916,581,141
VOWWOPQDBHGAKO-WCBMZHEXSA-N
269.263
1.495
0
10
CDAE
null
COC(=O)[C@@]1(NC(C)C)CCOC[C@@H]1C(F)(F)F
true
CCC(C)C1(CC(C)C)CCCCC1C(C)(C)C
C1CCOCC1
269.263
57.9997
1.495
4
1
CCC[C@@H]1C[C@@H](N2CCC[C@H](OCC(=O)O)C2)CO1
2,129,093,714
AQIKTGPWRXPONN-UPJWGTAASA-N
271.357
1.51
0
10
CDAE
null
CCC[C@@H]1C[C@@H](N2CCC[C@H](OCC(=O)O)C2)CO1
true
CCCC1CCC(C2CCCC(CCC(C)C)C2)C1
C1CCN(C2CCOC2)CC1
271.357
71.2358
1.5096
4
1
CC[C@@H]1CCNC[C@@H]1N(C)S(=O)(=O)CC[C@@H](C)OC
2,109,241,730
RUDJAMLGUHNQDA-UPJWGTAASA-N
292.445
1.061
0
10
CDAE
null
CC[C@@H]1CCNC[C@@H]1N(C)S(=O)(=O)CC[C@@H](C)OC
true
CCC(C)CCC(C)(C)C(C)C1CCCCC1CC
C1CCNCC1
292.445
77.6935
1.0611
4
1
Cc1nc(S(=O)(=O)CC(F)(F)F)c(Cl)cc1N
2,298,816,769
KRNYWSPPBVJZBY-UHFFFAOYSA-N
288.678
1.962
0
10
CDAE
null
Cc1nc(S(=O)(=O)CC(F)(F)F)c(Cl)cc1N
true
CC1CC(C)C(C(C)(C)CC(C)(C)C)CC1C
c1ccncc1
288.678
56.5042
1.96162
4
1
CCn1c([C@@H](OCCCN)[C@@H]2CCOC2)nc(C)c1C
2,292,604,559
ACSDQGYMACQWEG-KGLIPLIRSA-N
281.4
1.963
0
10
CDAE
null
CCn1c([C@@H](OCCCN)[C@@H]2CCOC2)nc(C)c1C
true
CCCCCC(C1CCCC1)C1CC(C)C(C)C1CC
c1c[nH]c(CC2CCOC2)n1
281.4
78.6654
1.96284
5
1
C[C@@H](Cc1cccs1)N(C)CCC(=O)N1CCNCC1
93,268,280
QBSKJBSIPULZQF-ZDUSSCGKSA-N
295.452
1.433
0
10
CDAE
null
C[C@@H](Cc1cccs1)N(C)CCC(=O)N1CCNCC1
true
CC(CCC(C)C1CCCCC1)C(C)CC1CCCC1
O=C(CCNCCc1cccs1)N1CCNCC1
295.452
84.1817
1.4328
4
1
C[C@H]1CNC[C@H](CC(=O)N[C@@H](C2CCC2)C(F)(F)F)O1
2,197,946,236
GGWZDSYCIHLTSB-PEXQALLHSA-N
294.317
1.601
0
10
CDAE
null
C[C@H]1CNC[C@H](CC(=O)N[C@@H](C2CCC2)C(F)(F)F)O1
true
CC1CCCC(CC(C)CC(C2CCC2)C(C)(C)C)C1
O=C(CC1CNCCO1)NCC1CCC1
294.317
67.1484
1.6006
3
2
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@@H]1CC=C[C@@H](N)C1
2,355,188,576
BQDMFSJTFXJCQK-KBUPBQIOSA-N
277.412
1.365
0
10
CDAE
null
CN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@@H]1CC=C[C@@H](N)C1
true
CC1CCCC(C(C)C2CCCC2C2CCCC2C)C1
O=C(C1CC=CCC1)N1CCCC1C1CCCN1
277.412
80.2264
1.3651
3
1
Cc1nscc1CN[C@]1(C(=O)O)CCOC[C@@H]1F
2,324,520,619
UVXFHLPUYSMWFE-GXSJLCMTSA-N
274.317
1.123
0
10
CDAE
null
Cc1nscc1CN[C@]1(C(=O)O)CCOC[C@@H]1F
true
CC1CCCC1CCC1(C(C)C)CCCCC1C
c1nscc1CNC1CCOCC1
274.317
64.3895
1.12292
5
2
CCOc1cnc([C@@H](O)[C@]2(C)CCCN2C)nc1
2,046,999,851
CHDVZNRRZVGRHI-YPMHNXCESA-N
251.33
1.393
0
10
CDAE
null
CCOc1cnc([C@@H](O)[C@]2(C)CCCN2C)nc1
true
CCCC1CCC(C(C)C2(C)CCCC2C)CC1
c1cnc(CC2CCCN2)nc1
251.33
68.4298
1.393
5
1
NC[C@@H]1C[C@@H]2CC[C@H]1N2CC1=CSC2=NCCN12
2,309,707,580
IEGHOIAIBKBUNL-JBLDHEPKSA-N
264.398
1.058
0
10
CDAE
null
NC[C@@H]1C[C@@H]2CC[C@H]1N2CC1=CSC2=NCCN12
true
CCC1CC2CCC1C2CC1CCC2CCCC21
C1=C(CN2C3CCC2CC3)N2CCN=C2S1
264.398
75.3594
1.0578
5
1
CC[C@@H]1C[C@](NC[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C)(C(=O)O)CO1
2,346,005,196
RZHJYFXHSKNMGR-JSXSYOHWSA-N
267.369
1.89
0
10
CDAE
null
CC[C@@H]1C[C@](NC[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C)(C(=O)O)CO1
true
CCC1CCC(CCC2CC2C2CC2C)(C(C)C)C1
C1CC(NCC2CC2C2CC2)CO1
267.369
71.8855
1.8904
3
2
CC(=O)C(C)(C)CCC(=O)OC[C@H]1CCNC(=O)C1
1,348,619,909
VBMPGESQQGLCML-NSHDSACASA-N
269.341
1.451
0
10
CDAE
null
CC(=O)C(C)(C)CCC(=O)OC[C@H]1CCNC(=O)C1
true
CC(CCC1CCCC(C)C1)CCC(C)(C)C(C)C
O=C1CCCCN1
269.341
70.3887
1.4512
4
1
CC(C)(C)[C@H](CC(=O)NC[C@@H]1C[C@@H](N)C[C@@H]1O)C(F)F
2,167,677,844
QTZLXKCLVYWDKJ-ZDCRXTMVSA-N
292.37
1.518
0
10
CDAE
null
CC(C)(C)[C@H](CC(=O)NC[C@@H]1C[C@@H](N)C[C@@H]1O)C(F)F
true
CC1CC(C)C(CCC(C)CC(C(C)C)C(C)(C)C)C1
C1CCCC1
292.37
73.2819
1.5183
3
3
CO[C@H](CN[C@@H]1COC[C@H]1C(C)C)[C@@H]1CCCOC1
2,093,826,993
QEUCPPSVRZVXSQ-LXTVHRRPSA-N
271.401
1.689
0
10
CDAE
null
CO[C@H](CN[C@@H]1COC[C@H]1C(C)C)[C@@H]1CCCOC1
true
CCC(CCC1CCCC1C(C)C)C1CCCCC1
C1COCC(CCNC2CCOC2)C1
271.401
75.2777
1.6886
4
1
CS[C@H](C)CCNC1(C(=O)O)[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@@H]32)[C@@H]41
2,324,048,776
DAPJPDYQUYWYRV-YUQPVLSZSA-N
267.394
1.683
0
10
CDAE
null
CS[C@H](C)CCNC1(C(=O)O)[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@@H]32)[C@@H]41
true
CCC(C)CCCC1(C(C)C)C2C3CC4C(C32)C41
C1C2C3CC4C1C4C23
267.394
71.5205
1.6827
3
2
NC(=S)c1cccc2c1CN(CC1[C@H]3COC[C@H]13)C2
2,132,393,056
PESTWBCLYLAMDM-ZIAGYGMSSA-N
274.389
1.529
0
10
CDAE
null
NC(=S)c1cccc2c1CN(CC1[C@H]3COC[C@H]13)C2
true
CC(C)C1CCCC2CC(CC3C4CCCC43)CC21
c1ccc2c(c1)CN(CC1C3COCC31)C2
274.389
77.7324
1.5288
3
1
CN(C)S(=O)(=O)C[C@H](O)c1cc2ccccc2s1
2,028,934,573
ACFOUVOZRQYZHZ-JTQLQIEISA-N
285.39
1.826
0
10
CDAE
null
CN(C)S(=O)(=O)C[C@H](O)c1cc2ccccc2s1
true
CC(CC(C)(C)C(C)C)C1CC2CCCCC2C1
c1ccc2sccc2c1
285.39
74.2586
1.8261
4
1
Cc1nscc1[C@@](C)(O)c1cnc2c(c1)ncn2C
2,224,644,959
PBSJBOBZGVLCQC-ZDUSSCGKSA-N
274.349
1.989
0
10
CDAE
null
Cc1nscc1[C@@](C)(O)c1cnc2c(c1)ncn2C
true
CC1CCC2CC(C(C)(C)C3CCCC3C)CCC12
c1nc2cc(Cc3cnsc3)cnc2[nH]1
274.349
74.0328
1.98902
6
1
CCOC(=O)C[C@@H](O)CN1CCCSC[C@@H]1C
934,297,063
YECKLDSMWUSRSJ-WDEREUQCSA-N
261.387
1.128
0
10
CDAE
null
CCOC(=O)C[C@@H](O)CN1CCCSC[C@@H]1C
true
CCCC(C)CC(C)CC1CCCCCC1C
C1CNCCSC1
261.387
70.2338
1.1279
5
1
CN(C[C@@H](C(=N)N)C1CC1)C[C@]12CCCCN1CCC2
2,186,098,883
UEQLMUUYTSRJCL-GDBMZVCRSA-N
278.444
1.899
0
10
CDAE
null
CN(C[C@@H](C(=N)N)C1CC1)C[C@]12CCCCN1CCC2
true
CC(CC(C(C)C)C1CC1)CC12CCCCC1CCC2
C1CCC2(CNCCC3CC3)CCCN2C1
278.444
83.0141
1.89887
3
2
CC(C)[C@@H](NC(=O)c1cn(C2CNC2)cn1)C(F)(F)F
2,233,474,138
PULSOIUOOQWPRT-SNVBAGLBSA-N
290.289
1.344
0
10
CDAE
null
CC(C)[C@@H](NC(=O)c1cn(C2CNC2)cn1)C(F)(F)F
true
CC(C)C(CC(C)C1CCC(C2CCC2)C1)C(C)(C)C
c1cn(C2CNC2)cn1
290.289
66.2809
1.3441
4
2
O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)N1C[C@H](F)C[C@@H](F)C1
2,356,047,289
BMYGMUFLTAEFTC-OHUUWBQVSA-N
287.306
1.642
0
10
CDAE
null
O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)N1C[C@H](F)C[C@@H](F)C1
true
CC1CC(C)CC(C(C)C2C3CCC(C3)C2C(C)C)C1
O=C(C1CC2CCC1C2)N1CCCCC1
287.306
66.4358
1.6418
2
1
CCc1cnccc1C(=O)NC(C)(C)CS(C)(=O)=O
353,334,369
YFPFXEHJXORWGP-UHFFFAOYSA-N
284.381
1.197
0
10
CDAE
null
CCc1cnccc1C(=O)NC(C)(C)CS(C)(=O)=O
true
CCC1CCCCC1C(C)CC(C)(C)CC(C)(C)C
c1ccncc1
284.381
74.871
1.197
4
1
O=C([C@@H]1C[C@@H]2OCC[C@H]2N1)N1CCC[C@@H]1c1ccc[nH]1
2,143,572,566
AHNPJTPICIPYOQ-RQJABVFESA-N
275.352
1.198
0
10
CDAE
null
O=C([C@@H]1C[C@@H]2OCC[C@H]2N1)N1CCC[C@@H]1c1ccc[nH]1
true
CC(C1CC2CCCC2C1)C1CCCC1C1CCCC1
O=C(C1CC2OCCC2N1)N1CCCC1c1ccc[nH]1
275.352
74.1664
1.1976
3
2
CCC(C)(C)CNS(=O)(=O)C[C@@]12CCCN(CC1)C2
914,977,995
MGXGFKDQEMFRGY-AWEZNQCLSA-N
288.457
1.828
0
10
CDAE
null
CCC(C)(C)CNS(=O)(=O)C[C@@]12CCCN(CC1)C2
true
CCC(C)(C)CCC(C)(C)CC12CCCC(CC1)C2
C1CC2CCN(C1)C2
288.457
78.5855
1.8279
3
1
Nc1ccccc1Cc1nc(C[C@H]2CCOC2)no1
129,792,537
ULONRHTYKXPWBG-SNVBAGLBSA-N
259.309
1.822
0
10
CDAE
null
Nc1ccccc1Cc1nc(C[C@H]2CCOC2)no1
true
CC1CCCCC1CC1CCC(CC2CCCC2)C1
c1ccc(Cc2nc(CC3CCOC3)no2)cc1
259.309
70.5884
1.8216
5
1
CC[C@@H]1CCC[C@@H]1C(=O)NCC1(NCc2cnon2)CC1
1,380,135,193
KUILOVIGOICRFR-YPMHNXCESA-N
292.383
1.634
0
10
CDAE
null
CC[C@@H]1CCC[C@@H]1C(=O)NCC1(NCc2cnon2)CC1
true
CCC1CCCC1C(C)CCC1(CCC2CCCC2)CC1
O=C(NCC1(NCc2cnon2)CC1)C1CCCC1
292.383
77.2344
1.6343
5
2
C[C@@H]1CN(c2ncc(N)c(=N)[nH]2)CCc2ccccc21
2,157,667,404
ATPHZLHPBXYSJF-SNVBAGLBSA-N
269.352
1.638
0
10
CDAE
null
C[C@@H]1CN(c2ncc(N)c(=N)[nH]2)CCc2ccccc21
true
CC1CCC(C2CCC3CCCCC3C(C)C2)CC1C
N=c1ccnc(N2CCc3ccccc3CC2)[nH]1
269.352
79.6288
1.63757
4
3
CC[C@]1(F)CCN(S(=O)(=O)CC2(CNC)CC2)C1
2,261,284,337
IVBBZNFAKNLXPK-LBPRGKRZSA-N
278.393
1.14
0
10
CDAE
null
CC[C@]1(F)CCN(S(=O)(=O)CC2(CNC)CC2)C1
true
CCCC1(CC(C)(C)C2CCC(C)(CC)C2)CC1
O=S(=O)(CC1CC1)N1CCCC1
278.393
69.7005
1.1398
3
1
CN(C)CC[C@](C)(CN)N(C)C[C@H]1C[C@H]1C1CC1
715,287,490
ZILQGJQNTAJPHL-QLFBSQMISA-N
253.434
1.633
0
10
CDAE
null
CN(C)CC[C@](C)(CN)N(C)C[C@H]1C[C@H]1C1CC1
true
CCC(C)(CCC(C)C)C(C)CC1CC1C1CC1
C1CC1C1CC1
253.434
77.5814
1.6334
3
1
C[C@@H](CN)[C@H]1CCCCN1S(=O)(=O)N1CCCCC1
696,689,761
KPQDBWGSAUXKDF-QWHCGFSZSA-N
289.445
1.166
0
10
CDAE
null
C[C@@H](CN)[C@H]1CCCCN1S(=O)(=O)N1CCCCC1
true
CCC(C)C1CCCCC1C(C)(C)C1CCCCC1
O=S(=O)(N1CCCCC1)N1CCCCC1
289.445
76.9072
1.1664
3
1
C[C@H](CN(C)C)CN1CC(N2CCCCCC2)C1
2,217,841,273
OTTUKWSRBPDOPA-CQSZACIVSA-N
253.434
1.744
0
10
CDAE
null
C[C@H](CN(C)C)CN1CC(N2CCCCCC2)C1
true
CC(C)CC(C)CC1CC(C2CCCCCC2)C1
C1CCCN(C2CNC2)CC1
253.434
77.987
1.7443
3
0
O=C(O)[C@@]12CCC[C@H]1N(C(=O)[C@]13COC[C@H](C1)C3)CC2
2,288,726,730
UNTZFZUFXCCWFZ-YIKOMLBNSA-N
279.336
1.269
0
10
CDAE
null
O=C(O)[C@@]12CCC[C@H]1N(C(=O)[C@]13COC[C@H](C1)C3)CC2
true
CC(C1CCC2(C(C)C)CCCC12)C12CCCC(C1)C2
O=C(N1CCC2CCCC21)C12COCC(C1)C2
279.336
70.0138
1.2688
3
1
C[C@H]1C[C@H](C)C(=O)N(CCCN2CCCC2=O)C1=O
2,120,256,401
QRAZUCSLZJYDPA-QWRGUYRKSA-N
266.341
1.03
0
10
CDAE
null
C[C@H]1C[C@H](C)C(=O)N(CCCN2CCCC2=O)C1=O
true
CC1CCCC1CCCC1C(C)C(C)CC(C)C1C
O=C1CCCN1CCCN1C(=O)CCCC1=O
266.341
70.096
1.03
3
0
NCCn1cc(C(=O)C23CC(CC(F)F)(C2)C3)nn1
2,344,762,143
HFMFLFGQEBZPRH-UHFFFAOYSA-N
270.283
1.245
0
10
CDAE
null
NCCn1cc(C(=O)C23CC(CC(F)F)(C2)C3)nn1
true
CCCC1CCC(C(C)C23CC(CC(C)C)(C2)C3)C1
O=C(c1c[nH]nn1)C12CC(C1)C2
270.283
62.7449
1.245
5
1
CCN=c1[nH]nc(C(=O)NC[C@@H]2CCC2(F)F)s1
2,062,679,204
BUMNGVOCBXPYOA-LURJTMIESA-N
276.312
1.167
0
10
CDAE
null
CCN=c1[nH]nc(C(=O)NC[C@@H]2CCC2(F)F)s1
true
CCCC1CCC(C(C)CCC2CCC2(C)C)C1
N=c1[nH]nc(C(=O)NCC2CCC2)s1
276.312
62.5729
1.1669
4
2
CCc1cnc(CN(C)C(=O)COc2cnn(C)c2)s1
548,762,815
ZMAVUMKUQQUTBY-UHFFFAOYSA-N
294.38
1.476
0
10
CDAE
null
CCc1cnc(CN(C)C(=O)COc2cnn(C)c2)s1
true
CCC1CCC(CC(C)C(C)CCC2CCC(C)C2)C1
O=C(COc1cn[nH]c1)NCc1nccs1
294.38
76.669
1.4764
6
0
CCCc1nc(=N[C@@H]2C[C@H]3C[C@H](C(=O)O)C[C@H]32)[nH]s1
2,333,024,190
JMRCEFIKXFZSAI-UTINFBMNSA-N
281.381
1.824
0
10
CDAE
null
CCCc1nc(=N[C@@H]2C[C@H]3C[C@H](C(=O)O)C[C@H]32)[nH]s1
true
CCCC1CCC(CC2CC3CC(C(C)C)CC23)C1
c1nc(=NC2CC3CCCC32)[nH]s1
281.381
71.7675
1.8237
4
2
O=C(O)[C@@]1(NCCCCCCO)C[C@H]2C[C@H]1C[C@@H]2F
2,349,510,318
FRQIRNRUVWDCFA-OWTLIXCDSA-N
273.348
1.72
0
10
CDAE
null
O=C(O)[C@@]1(NCCCCCCO)C[C@H]2C[C@H]1C[C@@H]2F
true
CCCCCCCCC1(C(C)C)CC2CC1CC2C
C1CC2CCC1C2
273.348
69.6503
1.7201
3
3
C[C@H](CCCO)NC(=O)NOCc1ccc(F)cc1
186,430,314
RACUWXWAYHZKMX-SNVBAGLBSA-N
270.304
1.718
0
10
CDAE
null
C[C@H](CCCO)NC(=O)NOCc1ccc(F)cc1
true
CCCCC(C)CC(C)CCCC1CCC(C)CC1
c1ccccc1
270.304
68.6382
1.7175
3
3
OCc1nsc(N2CCC[C@@H]([C@H]3CCCO3)C2)n1
2,061,907,962
SQRXJDDKYCDRNP-NXEZZACHSA-N
269.37
1.426
0
10
CDAE
null
OCc1nsc(N2CCC[C@@H]([C@H]3CCCO3)C2)n1
true
CCC1CCC(C2CCCC(C3CCCC3)C2)C1
c1nsc(N2CCCC(C3CCCO3)C2)n1
269.37
69.7428
1.4258
6
1
CCOC(=O)c1cnc(=NC[C@H]2C[C@@H]2C2CC2)[nH]c1
2,337,531,524
LTYRYYPLGRZFKZ-ZYHUDNBSSA-N
261.325
1.533
0
10
CDAE
null
CCOC(=O)c1cnc(=NC[C@H]2C[C@@H]2C2CC2)[nH]c1
true
CCCC(C)C1CCC(CCC2CC2C2CC2)CC1
c1cnc(=NCC2CC2C2CC2)[nH]c1
261.325
69.2952
1.5332
4
1
C[C@@]1(C(N)=S)CCN(C[C@]23C[C@](C)(CO2)C3)C1
2,018,439,196
MTYNMPKDIWRJQA-UPJWGTAASA-N
254.399
1.554
0
10
CDAE
null
C[C@@]1(C(N)=S)CCN(C[C@]23C[C@](C)(CO2)C3)C1
true
CC(C)C1(C)CCC(CC23CCC(C)(C2)C3)C1
C1CCN(CC23CC(CO2)C3)C1
254.399
71.9734
1.5536
3
1
C[C@@H]1CC[C@H](C(=O)N[C@H]2CCCC[C@@H]2C(=N)NO)S1
2,095,337,232
DSYCZUHTXZPFFD-VPOLOUISSA-N
285.413
1.902
0
10
CDAE
null
C[C@@H]1CC[C@H](C(=O)N[C@H]2CCCC[C@@H]2C(=N)NO)S1
true
CCC(C)C1CCCCC1CC(C)C1CCC(C)C1
O=C(NC1CCCCC1)C1CCCS1
285.413
76.6126
1.90157
4
4
CCOC(=O)[C@@H]1CN2CCC[C@@H](C2)N1Cc1ccccc1
385,949,964
CNJNSBXXBMMHKH-HOTGVXAUSA-N
288.391
1.898
0
10
CDAE
null
CCOC(=O)[C@@H]1CN2CCC[C@@H](C2)N1Cc1ccccc1
true
CCCC(C)C1CC2CCCC(C2)C1CC1CCCCC1
c1ccc(CN2CCN3CCCC2C3)cc1
288.391
81.868
1.8983
4
0
CCOC(=O)CCCCN1CCC2=C(CCC(=O)N2)C1
852,298,868
KADMSLFWFLYARQ-UHFFFAOYSA-N
280.368
1.59
0
10
CDAE
null
CCOC(=O)CCCCN1CCC2=C(CCC(=O)N2)C1
true
CCCC(C)CCCCC1CCC2CC(C)CCC2C1
O=C1CCC2=C(CCNC2)N1
280.368
75.9437
1.5896
4
1
O=C(C(=O)N1C2CCC1CC2)N1CC[C@@]2(C1)CC2(F)F
1,328,739,637
IVEIAKQQNIZKBK-ZPPKWKGLSA-N
284.306
1.398
0
10
CDAE
null
O=C(C(=O)N1C2CCC1CC2)N1CC[C@@]2(C1)CC2(F)F
true
CC(C1CCC2(C1)CC2(C)C)C(C)C1C2CCC1CC2
O=C(C(=O)N1C2CCC1CC2)N1CCC2(CC2)C1
284.306
66.084
1.3975
2
0
Cc1ncc(/C=C\C(=O)NC[C@@H]2C[C@@H]3COC[C@@H]3O2)s1
831,220,906
OBWWGMPUFUKMLA-NEERKSTRSA-N
294.376
1.385
0
10
CDAE
null
Cc1ncc(/C=C\C(=O)NC[C@@H]2C[C@@H]3COC[C@@H]3O2)s1
true
CC1CCC(CCC(C)CCC2CC3CCCC3C2)C1
O=C(C=Cc1cncs1)NCC1CC2COCC2O1
294.376
76.4817
1.38482
5
1
CCCn1c(CNC(C)C)nnc1[C@H]1CCOC1
2,040,376,387
XRZWZNDOUBXFHE-NSHDSACASA-N
252.362
1.69
0
10
CDAE
null
CCCn1c(CNC(C)C)nnc1[C@H]1CCOC1
true
CCCC1C(CCC(C)C)CCC1C1CCCC1
c1nnc(C2CCOC2)[nH]1
252.362
70.4657
1.69
5
1
COC[C@@]1(OC)CCN(Cc2cccnc2Cl)C1
2,034,387,145
XJKIXOXMUMZEQT-CYBMUJFWSA-N
270.76
1.972
0
10
CDAE
null
COC[C@@]1(OC)CCN(Cc2cccnc2Cl)C1
true
CCCC1(CC)CCC(CC2CCCCC2C)C1
c1cncc(CN2CCCC2)c1
270.76
70.757
1.9723
4
0
CC(C)(C)OC(=O)NCC1CN([C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)C1
1,893,513,957
RAHSOERZFYBMMW-FQUUOJAGSA-N
296.411
1.602
0
10
CDAE
null
CC(C)(C)OC(=O)NCC1CN([C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)C1
true
CC(CCC1CC(C2C3CCC(C3)C2C)C1)CC(C)(C)C
C1CN(C2CC3CCC2C3)C1
296.411
79.9255
1.6023
4
2
COC(=O)C[C@H]1CCN[C@H](c2nc(C)oc2C)C1
259,783,496
SKTWRQNWWJZHGE-QWRGUYRKSA-N
252.314
1.895
0
10
CDAE
null
COC(=O)C[C@H]1CCN[C@H](c2nc(C)oc2C)C1
true
CCC(C)CC1CCCC(C2CC(C)CC2C)C1
c1nc(C2CCCCN2)co1
252.314
66.0777
1.89524
5
1
C[C@H]1CO[C@@H](C(=O)Nc2ccc3c(c2)CNCC3)C1
718,559,020
LVSNVOURNYQJLO-QMTHXVAHSA-N
260.337
1.696
0
10
CDAE
null
C[C@H]1CO[C@@H](C(=O)Nc2ccc3c(c2)CNCC3)C1
true
CC1CCC(C(C)CC2CCC3CCCCC3C2)C1
O=C(Nc1ccc2c(c1)CNCC2)C1CCCO1
260.337
74.0034
1.6958
3
2
COc1[nH]c(=NCC[C@@H]2CCCOCC2)ccc1N
2,089,234,020
LZWDNLUPTFAWAV-NSHDSACASA-N
265.357
1.713
0
10
CDAE
null
COc1[nH]c(=NCC[C@@H]2CCCOCC2)ccc1N
true
CCC1CC(CCCC2CCCCCC2)CCC1C
c1ccc(=NCCC2CCCOCC2)[nH]c1
265.357
74.9641
1.713
4
2
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Size of the auto-converted Parquet files (First 5GB per split):
2.61 GB
Number of rows (First 5GB per split):
18,505,266
Estimated number of rows:
2,112,563,967