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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCCN1C[C@H](O)[C@H](N(C)C[C@@H](F)C2CCCC2)C1
| 2,238,338,819
|
CXGYENXQPGZQBC-KFWWJZLASA-N
| 288.407
| 1.138
| 0
| 10
|
CDAE
| null |
COCCN1C[C@@H](N(C)C[C@@H](F)C2CCCC2)[C@@H](O)C1
| false
|
CCCCC1CC(C)C(C(C)CC(C)C2CCCC2)C1
|
C1CCC(CCNC2CCNC2)C1
| 288.407
| 77.5948
| 1.138
| 4
| 1
|
Cn1ncc(C[C@H]2COC(C)(C)C[C@H]2O)c1Cl
| 2,013,378,861
|
OZXMQPIIHYGHPD-VHSXEESVSA-N
| 258.749
| 1.792
| 0
| 10
|
CDAE
| null |
Cn1ncc(C[C@H]2COC(C)(C)C[C@H]2O)c1Cl
| true
|
CC1CC(C)(C)CCC1CC1CCC(C)C1C
|
c1n[nH]cc1CC1CCCOC1
| 258.749
| 66.0668
| 1.792
| 4
| 1
|
O[C@@H]1CC[C@H]1CN[C@H]1CCCN[C@H]1C(F)(F)F
| 2,303,901,508
|
JVZNICWXUUWRBI-AXTSPUMRSA-N
| 252.28
| 1.03
| 0
| 10
|
CDAE
| null |
O[C@@H]1CC[C@H]1CN[C@H]1CCCN[C@H]1C(F)(F)F
| true
|
CC1CCC1CCC1CCCCC1C(C)(C)C
|
C1CC(CNC2CCCNC2)C1
| 252.28
| 57.6012
| 1.0298
| 3
| 3
|
COC(OC)[C@](C)(CN)N1CCSCC[C@H]1C
| 385,534,816
|
BIGCEIVHBSYSAJ-PWSUYJOCSA-N
| 262.419
| 1.15
| 0
| 10
|
CDAE
| null |
COC(OC)[C@](C)(CN)N1CCSCC[C@H]1C
| true
|
CCC(CC)C(C)(CC)C1CCCCCC1C
|
C1CNCCSC1
| 262.419
| 73.3754
| 1.1501
| 5
| 1
|
COCC1(CCN=c2ccc(C(N)=S)n[nH]2)CCCC1
| 2,150,593,295
|
ZXCBDSJDEWKOJE-UHFFFAOYSA-N
| 294.424
| 1.542
| 0
| 10
|
CDAE
| null |
COCC1(CCN=c2ccc(C(N)=S)n[nH]2)CCCC1
| true
|
CCCC1(CCCC2CCC(C(C)C)CC2)CCCC1
|
c1cn[nH]c(=NCCC2CCCC2)c1
| 294.424
| 82.2991
| 1.5415
| 4
| 2
|
C[C@H](CO[C@@H]1[C@H](N)CC(C)(C)C1(C)C)N1CCOCC1
| 2,186,736,645
|
QREMPMIHERNIDI-MGPQQGTHSA-N
| 284.444
| 1.876
| 0
| 10
|
CDAE
| null |
C[C@H](CO[C@@H]1[C@H](N)CC(C)(C)C1(C)C)N1CCOCC1
| true
|
CC(CCC1C(C)CC(C)(C)C1(C)C)C1CCCCC1
|
C1CCC(OCCN2CCOCC2)C1
| 284.444
| 81.7484
| 1.8757
| 4
| 1
|
CCc1cc(C(=O)N[C@@H](CN)C(F)(F)F)cc(Cl)n1
| 706,465,516
|
KKTCQXDLEFJISZ-QMMMGPOBSA-N
| 295.692
| 1.917
| 0
| 10
|
CDAE
| null |
CCc1cc(C(=O)N[C@@H](CN)C(F)(F)F)cc(Cl)n1
| true
|
CCC1CC(C)CC(C(C)CC(CC)C(C)(C)C)C1
|
c1ccncc1
| 295.692
| 64.9886
| 1.9168
| 3
| 2
|
NC[C@H](C(=O)NC[C@H]1CCCSC1)C1CCOCC1
| 2,093,744,977
|
QABPAMVWQYHTNL-YPMHNXCESA-N
| 286.441
| 1.247
| 0
| 10
|
CDAE
| null |
NC[C@H](C(=O)NC[C@H]1CCCSC1)C1CCOCC1
| true
|
CCC(C(C)CCC1CCCCC1)C1CCCCC1
|
O=C(CC1CCOCC1)NCC1CCCSC1
| 286.441
| 79.1461
| 1.2473
| 4
| 2
|
C[C@@H]1CC[C@@](C)(C(=O)N[C@H](CCO)C(=O)O)C1(C)C
| 699,020,560
|
FXLMCOGLSJETGH-RULNRJAQSA-N
| 271.357
| 1.401
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@@](C)(C(=O)N[C@H](CCO)C(=O)O)C1(C)C
| true
|
CCCC(CC(C)C1(C)CCC(C)C1(C)C)C(C)C
|
C1CCCC1
| 271.357
| 71.5553
| 1.4006
| 3
| 3
|
CC(C)N1CCC[C@H](N(C)[C@@H]2COCC[C@H]2C)C1=O
| 2,096,254,793
|
DSEGUHMLSUCNIA-HZSPNIEDSA-N
| 268.401
| 1.743
| 0
| 10
|
CDAE
| null |
CC(C)N1CCC[C@H](N(C)[C@@H]2COCC[C@H]2C)C1=O
| true
|
CC(C)C1CCCC(C(C)C2CCCCC2C)C1C
|
O=C1NCCCC1NC1CCCOC1
| 268.401
| 76.022
| 1.7426
| 3
| 0
|
C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1CCn2cncc21
| 857,991,453
|
YFYOEADCMDSTGU-DGCLKSJQSA-N
| 298.346
| 1.263
| 0
| 10
|
CDAE
| null |
C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1CCn2cncc21
| true
|
CC(CC(C)C1CCCCC1)C(C)CC1CCC2CCCC21
|
O=C(CNC(=O)c1ccccc1)NC1CCn2cncc21
| 298.346
| 81.0979
| 1.2626
| 4
| 2
|
N[C@@H]1COC[C@H]1[C@@H](O)c1cccc(OC2CC2)c1F
| 702,381,302
|
KUROJSOCKFEEBE-GYSYKLTISA-N
| 267.3
| 1.374
| 0
| 10
|
CDAE
| null |
N[C@@H]1COC[C@H]1[C@@H](O)c1cccc(OC2CC2)c1F
| true
|
CC1CCCC1C(C)C1CCCC(CC2CC2)C1C
|
c1cc(CC2CCOC2)cc(OC2CC2)c1
| 267.3
| 67.2942
| 1.374
| 4
| 2
|
CN(CC1CCN(CCN)CC1)[C@@H]1CCOC(C)(C)C1
| 2,161,585,057
|
KHIKHFBQQMZOEE-OAHLLOKOSA-N
| 283.46
| 1.547
| 0
| 10
|
CDAE
| null |
CN(CC1CCN(CCN)CC1)[C@@H]1CCOC(C)(C)C1
| true
|
CCCC1CCC(CC(C)C2CCCC(C)(C)C2)CC1
|
C1CC(CNC2CCOCC2)CCN1
| 283.46
| 83.9014
| 1.5465
| 4
| 1
|
CC1(C)CC(CNC[C@@H]2C[C@@H]3C[C@H]2[C@H](O)[C@@H]3O)C1
| 2,309,751,912
|
XSXQPEORPSMDHN-ITGHMWBKSA-N
| 253.386
| 1.39
| 0
| 10
|
CDAE
| null |
CC1(C)CC(CNC[C@@H]2C[C@@H]3C[C@H]2[C@H](O)[C@@H]3O)C1
| true
|
CC1C2CC(CCCC3CC(C)(C)C3)C(C2)C1C
|
C1CC(CNCC2CC3CCC2C3)C1
| 253.386
| 71.0923
| 1.39
| 3
| 3
|
CS[C@H]1C[C@H](CN[C@]2(C(=O)O)COC[C@@H]2C)C1
| 2,305,575,627
|
HAKKUCLMKLBXCO-QFOLPQNPSA-N
| 259.371
| 1.207
| 0
| 10
|
CDAE
| null |
CS[C@H]1C[C@H](CN[C@]2(C(=O)O)COC[C@@H]2C)C1
| true
|
CCC1CC(CCC2(C(C)C)CCCC2C)C1
|
C1CC(CNC2CCOC2)C1
| 259.371
| 68.3795
| 1.2073
| 4
| 2
|
CC[C@@H]1CC[C@@H]1N(C)[C@]1(C(=O)O)[C@@H]2CNC[C@H]1C2
| 2,324,409,632
|
LGRUCWSDACDUMP-JLDUMIBSSA-N
| 252.358
| 1.17
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CC[C@@H]1N(C)[C@]1(C(=O)O)[C@@H]2CNC[C@H]1C2
| true
|
CCC1CCC1C(C)C1(C(C)C)C2CCCC1C2
|
C1CC(NC2C3CNCC2C3)C1
| 252.358
| 69.3995
| 1.1695
| 3
| 2
|
CC[C@@H](O)[C@@H](C)NC(=O)C=Cc1ccccc1OC
| 1,911,983,191
|
WVGMQYJRZZXOEO-DGCLKSJQSA-N
| 263.337
| 1.984
| 0
| 10
|
CDAE
| null |
CC[C@@H](O)[C@@H](C)NC(=O)C=Cc1ccccc1OC
| true
|
CCC(C)C(C)CC(C)CCC1CCCCC1CC
|
c1ccccc1
| 263.337
| 75.9305
| 1.984
| 3
| 2
|
CC(C)CCS(=O)(=O)N(C)C[C@H](N)C(C)C
| 1,979,846,494
|
JIRKSMLFOPRNAL-NSHDSACASA-N
| 250.408
| 1.277
| 0
| 10
|
CDAE
| null |
CC(C)CCS(=O)(=O)N(C)C[C@H](N)C(C)C
| true
|
CC(C)CCC(C)(C)C(C)CC(C)C(C)C
| 250.408
| 68.6852
| 1.2774
| 3
| 1
|
|
CC(C)N(CC(F)F)S(=O)(=O)C[C@@H](C)C(N)=S
| 2,001,565,262
|
ISECOLJIADKBNO-SSDOTTSWSA-N
| 288.385
| 1.214
| 0
| 10
|
CDAE
| null |
CC(C)N(CC(F)F)S(=O)(=O)C[C@@H](C)C(N)=S
| true
|
CC(C)CC(C(C)C)C(C)(C)CC(C)C(C)C
| 288.385
| 67.5822
| 1.2139
| 3
| 1
|
|
CC1(C)C[C@](CC[C@H]2CCCCO2)(OCC(=O)O)CN1
| 2,292,011,955
|
QQVYMKHRNXCJBJ-DOMZBBRYSA-N
| 285.384
| 1.948
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@](CC[C@H]2CCCCO2)(OCC(=O)O)CN1
| true
|
CC(C)CCC1(CCC2CCCCC2)CCC(C)(C)C1
|
C1CCC(CCC2CCNC2)OC1
| 285.384
| 75.8425
| 1.9476
| 4
| 2
|
O=S(=O)(CC1CCCC1)N1C[C@@H]2C[C@H](C[C@H]2O)C1
| 1,965,850,907
|
KNCYHERKPIHOKX-FRRDWIJNSA-N
| 273.398
| 1.209
| 0
| 10
|
CDAE
| null |
O=S(=O)(CC1CCCC1)N1C[C@@H]2C[C@@H](C1)[C@H](O)C2
| false
|
CC1CC2CC1CC(C(C)(C)CC1CCCC1)C2
|
O=S(=O)(CC1CCCC1)N1CC2CCC(C2)C1
| 273.398
| 69.5386
| 1.2091
| 3
| 1
|
O=C(O)[C@@]1(OC2CC(CF)C2)CCN[C@@H](C(F)(F)F)C1
| 2,294,630,689
|
XCCNRPOCCRUQAI-RSWAIMACSA-N
| 299.264
| 1.889
| 0
| 10
|
CDAE
| null |
O=C(O)[C@@]1(OC2CC(CF)C2)CCN[C@@H](C(F)(F)F)C1
| true
|
CCC1CC(CC2(C(C)C)CCCC(C(C)(C)C)C2)C1
|
C1CC(OC2CCNCC2)C1
| 299.264
| 61.0185
| 1.8888
| 3
| 2
|
NC(=S)CC1CN(C(=O)c2cnc3ccccc3c2)C1
| 2,186,376,892
|
VGKNJGYAKBCZQO-UHFFFAOYSA-N
| 285.372
| 1.983
| 0
| 10
|
CDAE
| null |
NC(=S)CC1CN(C(=O)c2cnc3ccccc3c2)C1
| true
|
CC(C)CC1CC(C(C)C2CCC3CCCCC3C2)C1
|
O=C(c1cnc2ccccc2c1)N1CCC1
| 285.372
| 82.5389
| 1.983
| 3
| 1
|
C[C@](N)(C(=O)N1CCC[C@@H]1C(=O)O)C1CCCCC1
| 2,139,288,534
|
MMYADJYERKRQAF-BXUZGUMPSA-N
| 268.357
| 1.36
| 0
| 10
|
CDAE
| null |
C[C@](N)(C(=O)N1CCC[C@@H]1C(=O)O)C1CCCCC1
| true
|
CC(C)C1CCCC1C(C)C(C)(C)C1CCCCC1
|
O=C(CC1CCCCC1)N1CCCC1
| 268.357
| 71.5382
| 1.3597
| 3
| 2
|
C[C@H](O)Cc1nc(C[C@H]2CC3(CCC3)CO2)no1
| 2,047,747,015
|
GIGUUFPCOYVGQH-UWVGGRQHSA-N
| 252.314
| 1.495
| 0
| 10
|
CDAE
| null |
C[C@H](O)Cc1nc(C[C@H]2CC3(CCC3)CO2)no1
| true
|
CC(C)CC1CCC(CC2CCC3(CCC3)C2)C1
|
c1nc(CC2CC3(CCC3)CO2)no1
| 252.314
| 64.0278
| 1.4946
| 5
| 1
|
O=C(O)[C@@H]1CN([C@@H]2CCCC23CCOCC3)CCO1
| 305,975,045
|
HERMIXBNDFQZLD-NWDGAFQWSA-N
| 269.341
| 1.121
| 0
| 10
|
CDAE
| null |
O=C(O)[C@@H]1CN([C@@H]2CCCC23CCOCC3)CCO1
| true
|
CC(C)C1CCCC(C2CCCC23CCCCC3)C1
|
C1CC(N2CCOCC2)C2(C1)CCOCC2
| 269.341
| 69.0738
| 1.1211
| 4
| 1
|
C[C@H](C(=O)NCCC(=O)NC(C)(C)C)c1cncnc1
| 629,956,182
|
FPYACBUNYJUJFF-JTQLQIEISA-N
| 278.356
| 1.001
| 0
| 10
|
CDAE
| null |
C[C@H](C(=O)NCCC(=O)NC(C)(C)C)c1cncnc1
| true
|
CC(CCCC(C)C(C)C1CCCCC1)CC(C)(C)C
|
c1cncnc1
| 278.356
| 75.9694
| 1.0011
| 4
| 2
|
CCOC1CC(CC(=O)N(C)Cc2[nH]cnc2C)C1
| 1,913,119,012
|
OIZCMSIATIIJNL-UHFFFAOYSA-N
| 265.357
| 1.882
| 0
| 10
|
CDAE
| null |
CCOC1CC(CC(=O)N(C)Cc2[nH]cnc2C)C1
| true
|
CCCC1CC(CC(C)C(C)CC2CCCC2C)C1
|
O=C(CC1CCC1)NCc1cnc[nH]1
| 265.357
| 72.5537
| 1.88172
| 3
| 1
|
NC[C@H]1CCN1C1[C@H]2CC[C@H]1CN(Cc1ccccc1)C2
| 1,934,335,489
|
GBSHQQUIVFQJTP-YESZJQIVSA-N
| 285.435
| 1.93
| 0
| 10
|
CDAE
| null |
NC[C@H]1CCN1C1[C@H]2CC[C@H]1CN(Cc1ccccc1)C2
| true
|
CCC1CCC1C1C2CCC1CC(CC1CCCCC1)C2
|
c1ccc(CN2CC3CCC(C2)C3N2CCC2)cc1
| 285.435
| 85.8864
| 1.93
| 3
| 1
|
C[C@@H]1[C@@H](NCCS(=O)(=O)C(F)(F)F)CC1(C)C
| 2,302,083,823
|
RNSLFAXGNOEEQQ-SFYZADRCSA-N
| 273.32
| 1.945
| 0
| 10
|
CDAE
| null |
C[C@@H]1[C@@H](NCCS(=O)(=O)C(F)(F)F)CC1(C)C
| true
|
CC1C(CCCC(C)(C)C(C)(C)C)CC1(C)C
|
C1CCC1
| 273.32
| 59.1945
| 1.9452
| 3
| 1
|
CC1CC(CS(=O)(=O)N[C@@H]2CCC[C@H]2CO)C1
| 1,940,692,634
|
YIWZXLWDMUHJNW-MMVSWEMESA-N
| 261.387
| 1.113
| 0
| 10
|
CDAE
| null |
CC1CC(CS(=O)(=O)N[C@@H]2CCC[C@H]2CO)C1
| true
|
CCC1CCCC1CC(C)(C)CC1CC(C)C1
|
O=S(=O)(CC1CCC1)NC1CCCC1
| 261.387
| 67.0253
| 1.1129
| 3
| 2
|
C[C@@H](N[C@]1(C(=O)O)CCCC12CNC2)c1ccoc1
| 2,348,760,157
|
BSLZSLDFPFMBJA-YGRLFVJLSA-N
| 264.325
| 1.527
| 0
| 10
|
CDAE
| null |
C[C@@H](N[C@]1(C(=O)O)CCCC12CNC2)c1ccoc1
| true
|
CC(CC1(C(C)C)CCCC12CCC2)C1CCCC1
|
c1cc(CNC2CCCC23CNC3)co1
| 264.325
| 69.7792
| 1.5271
| 4
| 3
|
C[C@@H]1OCCN[C@H]1C(=O)N[C@H]1C[C@@H]2CCCCC[C@@H]2C1
| 1,967,355,043
|
LHBGYNSZTWKQRV-SBJFKYEJSA-N
| 280.412
| 1.838
| 0
| 10
|
CDAE
| null |
C[C@@H]1OCCN[C@H]1C(=O)N[C@@H]1C[C@H]2CCCCC[C@H]2C1
| false
|
CC1CCCCC1C(C)CC1CC2CCCCCC2C1
|
O=C(NC1CC2CCCCCC2C1)C1COCCN1
| 280.412
| 78.4344
| 1.8384
| 3
| 2
|
C[C@@H]1OCC[C@@H]1CCN(C)c1cc(NN)cnn1
| 2,075,515,289
|
NFNFHPLUWXAWCJ-UWVGGRQHSA-N
| 251.334
| 1.014
| 0
| 10
|
CDAE
| null |
C[C@@H]1OCC[C@@H]1CCN(C)c1cc(NN)cnn1
| true
|
CCC1CCCC(C(C)CCC2CCCC2C)C1
|
c1cnnc(NCCC2CCOC2)c1
| 251.334
| 71.2501
| 1.0135
| 6
| 2
|
Cc1nc(C2(NC[C@H]3CCCN3)CCCC2)no1
| 903,458,524
|
CCCNIFPQEPCTMD-LLVKDONJSA-N
| 250.346
| 1.489
| 0
| 10
|
CDAE
| null |
Cc1nc(C2(NC[C@H]3CCCN3)CCCC2)no1
| true
|
CC1CCC(C2(CCC3CCCC3)CCCC2)C1
|
c1nc(C2(NCC3CCCN3)CCCC2)no1
| 250.346
| 68.2084
| 1.48892
| 5
| 2
|
COCCOCC[C@H](N)c1c(OC)cccc1N(C)C
| 2,207,019,396
|
IRXAJGAMQZPGDJ-LBPRGKRZSA-N
| 282.384
| 1.814
| 0
| 10
|
CDAE
| null |
COCCOCC[C@H](N)c1c(OC)cccc1N(C)C
| true
|
CCCCCCCC(C)C1C(CC)CCCC1C(C)C
|
c1ccccc1
| 282.384
| 81.5614
| 1.8141
| 5
| 1
|
Cc1nnc(CN[C@](C(=O)O)(C(C)C)C2CC2)n1C
| 2,348,417,130
|
XKMNLQDBSPMJOF-CYBMUJFWSA-N
| 266.345
| 1.103
| 0
| 10
|
CDAE
| null |
Cc1nnc(CN[C@](C(=O)O)(C(C)C)C2CC2)n1C
| true
|
CC1CCC(CCC(C(C)C)(C(C)C)C2CC2)C1C
|
c1nnc(CNCC2CC2)[nH]1
| 266.345
| 70.5085
| 1.10252
| 5
| 2
|
CCN[C@](C)(C[C@H](C)N(C)[C@@H](C)CC(C)C)C(N)=O
| 84,348,287
|
FHAZPEBOIGVMFZ-KCQAQPDRSA-N
| 271.449
| 1.985
| 0
| 10
|
CDAE
| null |
CCN[C@](C)(C[C@H](C)N(C)[C@@H](C)CC(C)C)C(N)=O
| true
|
CCCC(C)(CC(C)C(C)C(C)CC(C)C)C(C)C
| 271.449
| 82.0351
| 1.9849
| 3
| 2
|
|
CCC[C@@H]1CNCC[C@H]1N1CC(N(C)C(=O)CC)C1
| 2,352,390,019
|
GHUFEPDZQMVULE-TZMCWYRMSA-N
| 267.417
| 1.317
| 0
| 10
|
CDAE
| null |
CCC[C@@H]1CNCC[C@H]1N1CC(N(C)C(=O)CC)C1
| true
|
CCCC1CCCCC1C1CC(C(C)C(C)CC)C1
|
C1CN(C2CCNCC2)C1
| 267.417
| 78.0947
| 1.3172
| 3
| 1
|
O=C(Cc1ccc(F)cc1F)[C@H]1CCn2ncnc2C1
| 2,165,270,996
|
BVSWQKVPANVLCB-JTQLQIEISA-N
| 277.274
| 1.931
| 0
| 10
|
CDAE
| null |
O=C(Cc1ccc(F)cc1F)[C@H]1CCn2ncnc2C1
| true
|
CC1CCC(CC(C)C2CCC3CCCC3C2)C(C)C1
|
O=C(Cc1ccccc1)C1CCn2ncnc2C1
| 277.274
| 66.902
| 1.9305
| 4
| 0
|
OCCNCCN1C[C@H]2CCC[C@@]2(C(F)(F)F)C1
| 2,218,329,967
|
FNIWKXGLTBDEDU-GHMZBOCLSA-N
| 266.307
| 1.233
| 0
| 10
|
CDAE
| null |
OCCNCCN1C[C@H]2CCC[C@@]2(C(F)(F)F)C1
| true
|
CCCCCCC1CC2CCCC2(C(C)(C)C)C1
|
C1CC2CNCC2C1
| 266.307
| 62.2245
| 1.2327
| 3
| 2
|
CC1=CC[C@@](C)(C(=O)OCCNS(C)(=O)=O)CC1
| 850,096,309
|
LGHOPHVTSPGSAE-GFCCVEGCSA-N
| 275.37
| 1.215
| 0
| 10
|
CDAE
| null |
CC1=CC[C@@](C)(C(=O)OCCNS(C)(=O)=O)CC1
| true
|
CC1CCC(C)(C(C)CCCCC(C)(C)C)CC1
|
C1=CCCCC1
| 275.37
| 69.5205
| 1.2153
| 4
| 1
|
COCCNCc1cn(C[C@H]2CCC(F)(F)C2)nn1
| 386,554,041
|
LQGPQFKIRUGXHE-JTQLQIEISA-N
| 274.315
| 1.45
| 0
| 10
|
CDAE
| null |
COCCNCc1cn(C[C@H]2CCC(F)(F)C2)nn1
| true
|
CCCCCCC1CCC(CC2CCC(C)(C)C2)C1
|
c1cn(CC2CCCC2)nn1
| 274.315
| 65.8927
| 1.4495
| 5
| 1
|
CO[C@@H]1C[C@H]1CN[C@](C)(C[C@H]1CCCO1)C(=O)O
| 2,326,516,882
|
LHMRWXFITZSMPP-SBFPOUOMSA-N
| 257.33
| 1.023
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@H]1CN[C@](C)(C[C@H]1CCCO1)C(=O)O
| true
|
CCC1CC1CCC(C)(CC1CCCC1)C(C)C
|
C1COC(CCNCC2CC2)C1
| 257.33
| 66.5385
| 1.0233
| 4
| 2
|
C[C@H](N(C)C(=O)c1cc(=N)[nH]n1C)C(C)(C)C(F)(F)F
| 2,193,163,373
|
QLSFBUVALUVOOM-ZETCQYMHSA-N
| 292.305
| 1.882
| 0
| 10
|
CDAE
| null |
C[C@H](N(C)C(=O)c1cc(=N)[nH]n1C)C(C)(C)C(F)(F)F
| true
|
CC1CC(C)C(C(C)C(C)C(C)C(C)(C)C(C)(C)C)C1
|
N=c1cc[nH][nH]1
| 292.305
| 67.0099
| 1.88167
| 3
| 2
|
Cc1c[nH]c2ccccc2c1=N[C@H]1COC(C)(C)[C@@H]1N
| 2,199,463,834
|
NVIXFHZWQKMAFN-DZGCQCFKSA-N
| 271.364
| 1.882
| 0
| 10
|
CDAE
| null |
Cc1c[nH]c2ccccc2c1=N[C@H]1COC(C)(C)[C@@H]1N
| true
|
CC1CCC2CCCCC2C1CC1CCC(C)(C)C1C
|
c1ccc2c(=NC3CCOC3)cc[nH]c2c1
| 271.364
| 80.3931
| 1.88172
| 3
| 2
|
C[C@H]1CN(C(=O)N[C@H]2C=CC[C@H](C(=O)O)C2)C[C@H]1F
| 2,328,859,559
|
BIMGYSBAPQPZSD-XWLWVQCSSA-N
| 270.304
| 1.405
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(C(=O)N[C@H]2C=CC[C@H](C(=O)O)C2)C[C@H]1F
| true
|
CC(C)C1CCCC(CC(C)C2CC(C)C(C)C2)C1
|
O=C(NC1C=CCCC1)N1CCCC1
| 270.304
| 67.4525
| 1.4052
| 2
| 2
|
CCOC(=O)c1cnc(N[C@]2(C)CCC[C@@H]2O)nc1C
| 1,876,371,105
|
KINBMOKYYXFRHO-SMDDNHRTSA-N
| 279.34
| 1.677
| 0
| 10
|
CDAE
| null |
CCOC(=O)c1cnc(N[C@]2(C)CCC[C@@H]2O)nc1C
| true
|
CCCC(C)C1CCC(CC2(C)CCCC2C)CC1C
|
c1cnc(NC2CCCC2)nc1
| 279.34
| 74.611
| 1.67712
| 6
| 2
|
CO[C@@H](CNCc1ncnn1CC(C)C)C(C)C
| 381,107,268
|
BIADUVZDGABXPE-LBPRGKRZSA-N
| 254.378
| 1.695
| 0
| 10
|
CDAE
| null |
CO[C@@H](CNCc1ncnn1CC(C)C)C(C)C
| true
|
CCC(CCCC1CCCC1CC(C)C)C(C)C
|
c1nc[nH]n1
| 254.378
| 72.2017
| 1.6947
| 5
| 1
|
Cc1nc(COc2ccc3c(c2)CC[C@H]3N)n(C)n1
| 689,488,743
|
OMIFDJCDDKCMFE-CYBMUJFWSA-N
| 258.325
| 1.649
| 0
| 10
|
CDAE
| null |
Cc1nc(COc2ccc3c(c2)CC[C@H]3N)n(C)n1
| true
|
CC1CC(C)C(CCC2CCC3C(C)CCC3C2)C1
|
c1n[nH]c(COc2ccc3c(c2)CCC3)n1
| 258.325
| 71.7634
| 1.64852
| 5
| 1
|
COc1cc(C(=O)[C@@H]2C[C@H]3C[C@H]3CO2)c(F)cn1
| 2,034,279,460
|
YFPOSEAMKKBWSW-FYBVGQRMSA-N
| 251.257
| 1.837
| 0
| 10
|
CDAE
| null |
COc1cc(C(=O)[C@@H]2C[C@H]3C[C@H]3CO2)c(F)cn1
| true
|
CCC1CCC(C)C(C(C)C2CCC3CC3C2)C1
|
O=C(c1ccncc1)C1CC2CC2CO1
| 251.257
| 61.0315
| 1.837
| 4
| 0
|
CCc1nnc([C@@]2(N)CO[C@@]3(CCCOC3)C2)s1
| 2,058,584,922
|
YGSDUSNFYYLKMU-RYUDHWBXSA-N
| 269.37
| 1.224
| 0
| 10
|
CDAE
| null |
CCc1nnc([C@@]2(N)CO[C@@]3(CCCOC3)C2)s1
| true
|
CCC1CCC(C2(C)CCC3(CCCCC3)C2)C1
|
c1nnc(C2COC3(CCCOC3)C2)s1
| 269.37
| 68.5054
| 1.224
| 6
| 1
|
CN[C@](C)(CN(C)C[C@H]1COC2(CCC2)C1)C(=O)OC
| 2,284,779,915
|
MHRBJBJVMWNLOJ-GXTWGEPZSA-N
| 284.4
| 1.029
| 0
| 10
|
CDAE
| null |
CN[C@](C)(CN(C)C[C@H]1COC2(CCC2)C1)C(=O)OC
| true
|
CCC(C)C(C)(CC)CC(C)CC1CCC2(CCC2)C1
|
C1COC2(C1)CCC2
| 284.4
| 77.6187
| 1.0285
| 5
| 1
|
Clc1cc(NCCCCc2nn[nH]n2)cnn1
| 2,014,261,916
|
SEBTYVDXAKMBAS-UHFFFAOYSA-N
| 253.697
| 1.078
| 0
| 10
|
CDAE
| null |
Clc1cc(NCCCCc2nn[nH]n2)cnn1
| true
|
CC1CCCC(CCCCCC2CCCC2)C1
|
c1cc(NCCCCc2nn[nH]n2)cnn1
| 253.697
| 62.6474
| 1.0779
| 6
| 2
|
O=C([C@@H]1[C@H]2CC[C@H]1NC2)N(CCO)C1CCCCC1
| 2,107,511,562
|
PMQBOKNFFYQQJA-IACUBPJLSA-N
| 266.385
| 1.138
| 0
| 10
|
CDAE
| null |
O=C([C@@H]1[C@H]2CC[C@H]1NC2)N(CCO)C1CCCCC1
| true
|
CCCC(C1CCCCC1)C(C)C1C2CCC1CC2
|
O=C(NC1CCCCC1)C1C2CCC1NC2
| 266.385
| 73.6765
| 1.138
| 3
| 2
|
CCNC[C@@H](C)N1CCO[C@@H](CC(F)(F)F)C1
| 698,126,054
|
JWSLWIPUAXIFCY-ZJUUUORDSA-N
| 254.296
| 1.638
| 0
| 10
|
CDAE
| null |
CCNC[C@@H](C)N1CCO[C@@H](CC(F)(F)F)C1
| true
|
CCCCC(C)C1CCCC(CC(C)(C)C)C1
|
C1COCCN1
| 254.296
| 59.9907
| 1.6376
| 3
| 1
|
CCn1cccc1C(=O)N[C@H](C)CN(C)[C@@H](C)COC
| 1,401,799,933
|
HTXUYIUAQNHCFE-OLZOCXBDSA-N
| 281.4
| 1.593
| 0
| 10
|
CDAE
| null |
CCn1cccc1C(=O)N[C@H](C)CN(C)[C@@H](C)COC
| true
|
CCCC(C)C(C)CC(C)CC(C)C1CCCC1CC
|
c1cc[nH]c1
| 281.4
| 81.0022
| 1.593
| 4
| 1
|
COC(=O)CCOc1nn(C)c2ccc(O)cc12
| 260,482,552
|
URNJELLBYNWOKU-UHFFFAOYSA-N
| 250.254
| 1.221
| 0
| 10
|
CDAE
| null |
COC(=O)CCOc1nn(C)c2ccc(O)cc12
| true
|
CCC(C)CCCC1CC(C)C2CCC(C)CC12
|
c1ccc2[nH]ncc2c1
| 250.254
| 64.5068
| 1.2208
| 6
| 1
|
Cc1noc(C)c1C(=O)N1CCSC12CCOCC2
| 1,851,473,411
|
RHOIOKJJLICBFE-UHFFFAOYSA-N
| 282.365
| 1.987
| 0
| 10
|
CDAE
| null |
Cc1noc(C)c1C(=O)N1CCSC12CCOCC2
| true
|
CC1CCC(C)C1C(C)C1CCCC12CCCCC2
|
O=C(c1cnoc1)N1CCSC12CCOCC2
| 282.365
| 72.2555
| 1.98714
| 5
| 0
|
O=Cc1cccc(F)c1N1CC[C@@]2(CCCS2(=O)=O)C1
| 708,998,536
|
CSBRQJZVCRWQFC-AWEZNQCLSA-N
| 297.351
| 1.796
| 0
| 10
|
CDAE
| null |
O=Cc1cccc(F)c1N1CC[C@@]2(CCCS2(=O)=O)C1
| true
|
CCC1CCCC(C)C1C1CCC2(CCCC2(C)C)C1
|
O=S1(=O)CCCC12CCN(c1ccccc1)C2
| 297.351
| 74.3693
| 1.7957
| 4
| 0
|
CCCN[C@@H](C)c1nnnn1[C@H](COCC)C(C)C
| 233,115,064
|
WDFZBZPJJSCACL-NWDGAFQWSA-N
| 269.393
| 1.967
| 0
| 10
|
CDAE
| null |
CCCN[C@@H](C)c1nnnn1[C@H](COCC)C(C)C
| true
|
CCCCC(C)C1CCCC1C(CCCC)C(C)C
|
c1nnn[nH]1
| 269.393
| 74.8937
| 1.9673
| 6
| 1
|
CCO[C@@H]1CN([C@@H]2CCOCC[C@H]2CC)C[C@H]1C(=O)O
| 2,165,417,877
|
JVUAHDYQNXDWET-AAVRWANBSA-N
| 285.384
| 1.613
| 0
| 10
|
CDAE
| null |
CCO[C@@H]1CN([C@@H]2CCOCC[C@H]2CC)C[C@H]1C(=O)O
| true
|
CCCC1CC(C2CCCCCC2CC)CC1C(C)C
|
C1COCCC(N2CCCC2)C1
| 285.384
| 75.7348
| 1.6131
| 4
| 1
|
COc1cccc(O[C@]2(C(=O)O)CCN(C3CC3)C2)c1
| 2,145,024,249
|
FRRPWHKLDWEQQF-OAHLLOKOSA-N
| 277.32
| 1.766
| 0
| 10
|
CDAE
| null |
COc1cccc(O[C@]2(C(=O)O)CCN(C3CC3)C2)c1
| true
|
CCC1CCCC(CC2(C(C)C)CCC(C3CC3)C2)C1
|
c1ccc(OC2CCN(C3CC3)C2)cc1
| 277.32
| 73.2008
| 1.7655
| 4
| 1
|
C[C@@H](Cc1ccccc1)C(=O)OCCN1CCOCC1
| 747,701,390
|
PMCAXRLDGHCCJN-AWEZNQCLSA-N
| 277.364
| 1.741
| 0
| 10
|
CDAE
| null |
C[C@@H](Cc1ccccc1)C(=O)OCCN1CCOCC1
| true
|
CC(CCCC1CCCCC1)C(C)CC1CCCCC1
|
O=C(CCc1ccccc1)OCCN1CCOCC1
| 277.364
| 77.528
| 1.7406
| 4
| 0
|
O=C(N1CCN([C@@H]2CCNC2)CC1)C1(CC2CC2)CC1
| 2,189,862,374
|
VTSHDAIBRXCIEC-CQSZACIVSA-N
| 277.412
| 1.073
| 0
| 10
|
CDAE
| null |
O=C(N1CCN([C@@H]2CCNC2)CC1)C1(CC2CC2)CC1
| true
|
CC(C1CCC(C2CCCC2)CC1)C1(CC2CC2)CC1
|
O=C(N1CCN(C2CCNC2)CC1)C1(CC2CC2)CC1
| 277.412
| 78.4357
| 1.0728
| 3
| 1
|
C[C@@](CN)(NC(=O)c1ccn(C(F)(F)F)n1)C1CC1
| 2,277,815,110
|
YQHVCWNGBITOKY-JTQLQIEISA-N
| 276.262
| 1.217
| 0
| 10
|
CDAE
| null |
C[C@@](CN)(NC(=O)c1ccn(C(F)(F)F)n1)C1CC1
| true
|
CCC(C)(CC(C)C1CCC(C(C)(C)C)C1)C1CC1
|
O=C(NCC1CC1)c1cc[nH]n1
| 276.262
| 61.1746
| 1.2166
| 4
| 2
|
O[C@H]([C@@H]1CC[C@@H]2CNC[C@@H]2O1)[C@@H]1[C@H]2CCCCC[C@H]21
| 2,273,702,094
|
FXQNBAULJPFMDB-VVWBZEEOSA-N
| 265.397
| 1.941
| 0
| 10
|
CDAE
| null |
O[C@@H]([C@H]1[C@@H]2CCCCC[C@@H]21)[C@@H]1CC[C@@H]2CNC[C@@H]2O1
| false
|
CC(C1CCC2CCCC2C1)C1C2CCCCCC21
|
C1CCC2C(CC1)C2CC1CCC2CNCC2O1
| 265.397
| 73.8165
| 1.9406
| 3
| 2
|
C[C@H](CO[C@@]1(C(=O)O)CCN[C@H]1C1CC1)C1CC1
| 2,067,942,137
|
KPNQBPXJSVGJTJ-LQJRIPTKSA-N
| 253.342
| 1.644
| 0
| 10
|
CDAE
| null |
C[C@H](CO[C@@]1(C(=O)O)CCN[C@H]1C1CC1)C1CC1
| true
|
CC(CCC1(C(C)C)CCCC1C1CC1)C1CC1
|
C1CC(OCCC2CC2)C(C2CC2)N1
| 253.342
| 67.3385
| 1.6444
| 3
| 2
|
COC[C@@H]1CC[C@@H](Cn2cc(C3(O)CCC3)nn2)C1
| 2,125,468,080
|
IFEPQKYQVAZKFC-VXGBXAGGSA-N
| 265.357
| 1.712
| 0
| 10
|
CDAE
| null |
COC[C@@H]1CC[C@@H](Cn2cc(C3(O)CCC3)nn2)C1
| true
|
CCCC1CCC(CC2CCC(C3(C)CCC3)C2)C1
|
c1c(C2CCC2)nnn1CC1CCCC1
| 265.357
| 70.4768
| 1.7123
| 5
| 1
|
CC(C)C1CC(N(C)C[C@@H](C)N2CCNCC2)C1
| 2,056,696,848
|
KACHBNWEHHBEEB-WLYUNCDWSA-N
| 253.434
| 1.647
| 0
| 10
|
CDAE
| null |
CC(C)C1CC(N(C)C[C@@H](C)N2CCNCC2)C1
| true
|
CC(C)C1CC(C(C)CC(C)C2CCCCC2)C1
|
C1CC(NCCN2CCNCC2)C1
| 253.434
| 77.8847
| 1.6465
| 3
| 1
|
CC(C)OCCC[C@H](N)[C@]1(O)CCCN(C)CC1
| 2,030,989,609
|
YDDKJDHZCOMAHT-KBPBESRZSA-N
| 258.406
| 1.366
| 0
| 10
|
CDAE
| null |
CC(C)OCCC[C@H](N)[C@]1(O)CCCN(C)CC1
| true
|
CC(C)CCCCC(C)C1(C)CCCC(C)CC1
|
C1CCCNCC1
| 258.406
| 74.5952
| 1.3657
| 4
| 2
|
O=C(O)[C@@H]1[C@H]2C[C@H](NC(=O)N3C[C@@H]4CC[C@H]3C4)C[C@H]21
| 2,330,101,211
|
TUHRLMWUJAPJGZ-ZSOJELSESA-N
| 264.325
| 1.29
| 0
| 10
|
CDAE
| null |
O=C(O)[C@H]1[C@@H]2C[C@@H](NC(=O)N3C[C@@H]4CC[C@H]3C4)C[C@@H]21
| false
|
CC(C)C1C2CC(CC(C)C3CC4CCC3C4)CC21
|
O=C(NC1CC2CC2C1)N1CC2CCC1C2
| 264.325
| 67.4945
| 1.2895
| 2
| 2
|
C/C=C(/C)C(=O)N(C)[C@@H](C)CNC(=O)c1coc(CC)n1
| 1,678,134,998
|
ZICBSDATNLRRSN-YAEJEKNGSA-N
| 293.367
| 1.78
| 0
| 10
|
CDAE
| null |
C/C=C(/C)C(=O)N(C)[C@@H](C)CNC(=O)c1coc(CC)n1
| true
|
CCC1CCC(C(C)CCC(C)C(C)C(C)C(C)CC)C1
|
c1cocn1
| 293.367
| 79.8772
| 1.7799
| 4
| 1
|
C[C@H]1CN(C(=O)c2ccc3ccccc3c2O)CC(=O)N1C
| 282,060,140
|
BALSTVDHQDHIBM-NSHDSACASA-N
| 298.342
| 1.848
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(C(=O)c2ccc3ccccc3c2O)CC(=O)N1C
| true
|
CC1CC(C(C)C2CCC3CCCCC3C2C)CC(C)C1C
|
O=C1CN(C(=O)c2ccc3ccccc3c2)CCN1
| 298.342
| 83.7483
| 1.8481
| 3
| 1
|
O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1NS(=O)(=O)C1CC2(CCC2)C1
| 2,174,219,349
|
RQGPGHWNGBWABQ-DDHJBXDOSA-N
| 299.392
| 1.348
| 0
| 10
|
CDAE
| null |
O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1NS(=O)(=O)C1CC2(CCC2)C1
| true
|
CC(C)C1CC1C1CC1CC(C)(C)C1CC2(CCC2)C1
|
O=S(=O)(NC1CC1C1CC1)C1CC2(CCC2)C1
| 299.392
| 72.4893
| 1.3477
| 3
| 2
|
CCC[C@H]1C[C@H]1C(=O)NCC1(O)CCSCC1
| 75,119,916
|
FAEACOUHEHIBBJ-WDEREUQCSA-N
| 257.399
| 1.797
| 0
| 10
|
CDAE
| null |
CCC[C@H]1C[C@H]1C(=O)NCC1(O)CCSCC1
| true
|
CCCC1CC1C(C)CCC1(C)CCCCC1
|
O=C(NCC1CCSCC1)C1CC1
| 257.399
| 71.0235
| 1.7969
| 3
| 2
|
CN(C[C@@H]1CCCCCO1)C(=O)[C@@H]1C=C[C@@H](N)C1
| 2,035,195,385
|
VSODOHIPSBUPHT-UPJWGTAASA-N
| 252.358
| 1.307
| 0
| 10
|
CDAE
| null |
CN(C[C@@H]1CCCCCO1)C(=O)[C@@H]1C=C[C@@H](N)C1
| true
|
CC1CCC(C(C)C(C)CC2CCCCCC2)C1
|
O=C(NCC1CCCCCO1)C1C=CCC1
| 252.358
| 71.0674
| 1.3074
| 3
| 1
|
CC1(C)[C@H](O)CCCN1c1cccc(F)c1C(=N)N
| 1,887,806,544
|
IZOOZELIZIHRJE-LLVKDONJSA-N
| 265.332
| 1.849
| 0
| 10
|
CDAE
| null |
CC1(C)[C@H](O)CCCN1c1cccc(F)c1C(=N)N
| true
|
CC(C)C1C(C)CCCC1C1CCCC(C)C1(C)C
|
c1ccc(N2CCCCC2)cc1
| 265.332
| 74.0819
| 1.84947
| 3
| 3
|
CCCn1ncc(OC)c1[C@H](O)[C@]12CCNC[C@H]1C2
| 2,105,028,427
|
QBHHAFVXRCJYRX-SWHYSGLUSA-N
| 265.357
| 1.335
| 0
| 10
|
CDAE
| null |
CCCn1ncc(OC)c1[C@H](O)[C@]12CCNC[C@H]1C2
| true
|
CCCC1CCC(CC)C1C(C)C12CCCCC1C2
|
c1cc(CC23CCNCC2C3)[nH]n1
| 265.357
| 72.0565
| 1.3347
| 5
| 2
|
Cc1nnc(CCN2C[C@H]3CSC[C@@]3(C)C2)o1
| 1,620,647,072
|
CEBJZSURPSQWLK-CMPLNLGQSA-N
| 253.371
| 1.605
| 0
| 10
|
CDAE
| null |
Cc1nnc(CCN2C[C@H]3CSC[C@@]3(C)C2)o1
| true
|
CC1CCC(CCC2CC3CCCC3(C)C2)C1
|
c1nnc(CCN2CC3CSCC3C2)o1
| 253.371
| 68.101
| 1.60542
| 5
| 0
|
CCN(C[C@@H](C)C(=O)O)C(=O)[C@]12C[C@H](C[C@@H](C)O1)C2
| 2,342,647,924
|
UXTJANYBEGGNJD-BIAAXOCRSA-N
| 269.341
| 1.513
| 0
| 10
|
CDAE
| null |
CCN(C[C@@H](C)C(=O)O)C(=O)[C@]12C[C@H](C[C@@H](C)O1)C2
| true
|
CCC(CC(C)C(C)C)C(C)C12CC(C)CC(C1)C2
|
C1CC2CC(C2)O1
| 269.341
| 69.6728
| 1.5132
| 3
| 1
|
COc1nccc(N2CC[C@@](O)(C(C)C)C2)c1F
| 2,219,608,898
|
KVIWBUVKQYYMLZ-ZDUSSCGKSA-N
| 254.305
| 1.827
| 0
| 10
|
CDAE
| null |
COc1nccc(N2CC[C@@](O)(C(C)C)C2)c1F
| true
|
CCC1CCCC(C2CCC(C)(C(C)C)C2)C1C
|
c1cc(N2CCCC2)ccn1
| 254.305
| 67.3648
| 1.8265
| 4
| 1
|
CSCCN1CCN(c2nc(C)c(C)cc2CO)CC1
| 2,186,281,025
|
DSRLNKXYBTXHJF-UHFFFAOYSA-N
| 295.452
| 1.676
| 0
| 10
|
CDAE
| null |
CSCCN1CCN(c2nc(C)c(C)cc2CO)CC1
| true
|
CCCCC1CCC(C2CC(C)C(C)CC2CC)CC1
|
c1ccc(N2CCNCC2)nc1
| 295.452
| 86.6688
| 1.67574
| 5
| 1
|
CN(C)c1nc(N)c(C(=O)NCC[C@@H]2CC2(F)F)s1
| 701,954,745
|
GNMHIHAHSLEBIJ-ZCFIWIBFSA-N
| 290.339
| 1.566
| 0
| 10
|
CDAE
| null |
CN(C)c1nc(N)c(C(=O)NCC[C@@H]2CC2(F)F)s1
| true
|
CC(C)C1CC(C)C(C(C)CCCC2CC2(C)C)C1
|
O=C(NCCC1CC1)c1cncs1
| 290.339
| 70.8576
| 1.5664
| 5
| 2
|
CCCNCc1cn(CCN2C[C@@H](C)C[C@@H]2CC)nn1
| 399,138,319
|
SKNXNRRMIJLFBT-ZFWWWQNUSA-N
| 279.432
| 1.898
| 0
| 10
|
CDAE
| null |
CCCNCc1cn(CCN2C[C@@H](C)C[C@@H]2CC)nn1
| true
|
CCCCCC1CCC(CCC2CC(C)CC2CC)C1
|
c1cn(CCN2CCCC2)nn1
| 279.432
| 81.4527
| 1.8981
| 5
| 1
|
O=C(NOCCOc1ccccc1)O[C@@H]1CCNC1
| 2,088,935,629
|
JNYPIDFGNXDSEN-GFCCVEGCSA-N
| 266.297
| 1.085
| 0
| 10
|
CDAE
| null |
O=C(NOCCOc1ccccc1)O[C@@H]1CCNC1
| true
|
CC(CCCCCC1CCCCC1)CC1CCCC1
|
O=C(NOCCOc1ccccc1)OC1CCNC1
| 266.297
| 68.7804
| 1.0851
| 5
| 2
|
CC1(C(=O)N2CCS[C@H](CCN)C2)CCOCC1
| 2,053,675,527
|
ZSDGITBMKQYWSM-LLVKDONJSA-N
| 272.414
| 1.096
| 0
| 10
|
CDAE
| null |
CC1(C(=O)N2CCS[C@H](CCN)C2)CCOCC1
| true
|
CCCC1CCCC(C(C)C2(C)CCCCC2)C1
|
O=C(C1CCOCC1)N1CCSCC1
| 272.414
| 74.6574
| 1.0959
| 4
| 1
|
CC1(C)C[C@H]1CCCN[C@H]1CCN(S(C)(=O)=O)C1
| 2,027,832,066
|
OUWGEJRZCYXNGH-NEPJUHHUSA-N
| 274.43
| 1.436
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@H]1CCCN[C@H]1CCN(S(C)(=O)=O)C1
| true
|
CC(C)(C)C1CCC(CCCCC2CC2(C)C)C1
|
C(CNC1CCNC1)CC1CC1
| 274.43
| 73.9465
| 1.4362
| 3
| 1
|
COC[C@H](CNC(C)C)N(C)C1CC2(CCOCC2)C1
| 2,189,687,819
|
XSIDFAQSDCVUGY-HNNXBMFYSA-N
| 284.444
| 1.89
| 0
| 10
|
CDAE
| null |
COC[C@H](CNC(C)C)N(C)C1CC2(CCOCC2)C1
| true
|
CCCC(CCC(C)C)C(C)C1CC2(CCCCC2)C1
|
C1CC2(C1)CCOCC2
| 284.444
| 82.0737
| 1.8904
| 4
| 1
|
Cc1nc([C@H](O)[C@@H](N)c2c(Cl)cnn2C(C)C)n(C)n1
| 2,203,485,132
|
BLKYGLWIQXEMNH-GXSJLCMTSA-N
| 298.778
| 1.288
| 0
| 10
|
CDAE
| null |
Cc1nc([C@H](O)[C@@H](N)c2c(Cl)cnn2C(C)C)n(C)n1
| true
|
CC1CC(C)C(C(C)C(C)C2C(C)CCC2C(C)C)C1
|
c1cc(CCc2ncn[nH]2)[nH]n1
| 298.778
| 75.2502
| 1.28772
| 7
| 2
|
C[C@@H]1C[C@H]1C(=O)NCCC(=O)N(C)[C@H](CO)C(C)(C)C
| 689,210,212
|
FGJRDTLJUZFTIG-IJLUTSLNSA-N
| 284.4
| 1.014
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H]1C(=O)NCCC(=O)N(C)[C@H](CO)C(C)(C)C
| true
|
CCC(C(C)C(C)CCCC(C)C1CC1C)C(C)(C)C
|
C1CC1
| 284.4
| 77.9965
| 1.0141
| 3
| 2
|
CC[C@@H]1C[C@H]1C(=O)OCCCNC(=O)C(F)(F)F
| 837,976,797
|
XYJGZAMEMMUQRP-HTQZYQBOSA-N
| 267.247
| 1.644
| 0
| 10
|
CDAE
| null |
CC[C@@H]1C[C@H]1C(=O)OCCCNC(=O)C(F)(F)F
| true
|
CCC1CC1C(C)CCCCCC(C)C(C)(C)C
|
C1CC1
| 267.247
| 56.5287
| 1.6443
| 3
| 1
|
Cc1nn(C)cc1[C@@H](OCCC(=O)O)c1cnn(C)c1
| 2,291,909,554
|
AZOPJMFAPJUDDS-ZDUSSCGKSA-N
| 278.312
| 1.043
| 0
| 10
|
CDAE
| null |
Cc1nn(C)cc1[C@@H](OCCC(=O)O)c1cnn(C)c1
| true
|
CC(C)CCCC(C1CCC(C)C1)C1CC(C)CC1C
|
c1n[nH]cc1Cc1cn[nH]c1
| 278.312
| 71.2008
| 1.04272
| 6
| 1
|
NC[C@H]1CO[C@@H](CNc2ncc(C(F)(F)F)cn2)C1
| 2,106,993,104
|
LFEWJNWNYYKXTJ-IONNQARKSA-N
| 276.262
| 1.271
| 0
| 10
|
CDAE
| null |
NC[C@H]1CO[C@@H](CNc2ncc(C(F)(F)F)cn2)C1
| true
|
CCC1CCC(CCC2CCC(C(C)(C)C)CC2)C1
|
c1cnc(NCC2CCCO2)nc1
| 276.262
| 62.4251
| 1.2711
| 5
| 2
|
NC(=S)[C@H](C(=O)N[C@H]1COc2ccccc21)C1CC1
| 709,399,652
|
ORHXEYNXDHXTSR-CMPLNLGQSA-N
| 276.361
| 1.549
| 0
| 10
|
CDAE
| null |
NC(=S)[C@H](C(=O)N[C@H]1COc2ccccc21)C1CC1
| true
|
CC(C)C(C(C)CC1CCC2CCCCC21)C1CC1
|
O=C(CC1CC1)NC1COc2ccccc21
| 276.361
| 75.8201
| 1.5486
| 3
| 2
|
O=C(O)[C@@H]1CCN(C(=O)c2nccc3ccsc23)C1
| 901,440,571
|
WPWKYGFSXLIHRM-SECBINFHSA-N
| 276.317
| 1.843
| 0
| 10
|
CDAE
| null |
O=C(O)[C@@H]1CCN(C(=O)c2nccc3ccsc23)C1
| true
|
CC(C)C1CCC(C(C)C2CCCC3CCCC32)C1
|
O=C(c1nccc2ccsc12)N1CCCC1
| 276.317
| 71.2663
| 1.843
| 4
| 1
|
O=C(O)c1occc1CN1CCN[C@@H]2CCCC[C@@H]21
| 2,106,470,279
|
VPVBUJMEVVHYKW-NEPJUHHUSA-N
| 264.325
| 1.694
| 0
| 10
|
CDAE
| null |
O=C(O)c1occc1CN1CCN[C@@H]2CCCC[C@@H]21
| true
|
CC(C)C1CCCC1CC1CCCC2CCCCC21
|
c1cc(CN2CCNC3CCCCC32)co1
| 264.325
| 70.124
| 1.6942
| 4
| 2
|
CCN(C[C@@H]1COCCC1(F)F)C1CCNCC1
| 1,968,895,878
|
PZECZJUFNPAFTJ-LLVKDONJSA-N
| 262.344
| 1.732
| 0
| 10
|
CDAE
| null |
CCN(C[C@@H]1COCCC1(F)F)C1CCNCC1
| true
|
CCC(CC1CCCCC1(C)C)C1CCCCC1
|
C1COCC(CNC2CCNCC2)C1
| 262.344
| 67.0117
| 1.7321
| 3
| 1
|
O[C@@]1(c2nccc(Cl)c2F)CNC2(CCOCC2)C1
| 2,099,032,433
|
BVUXAKFJIKYTOE-CYBMUJFWSA-N
| 286.734
| 1.604
| 0
| 10
|
CDAE
| null |
O[C@@]1(c2nccc(Cl)c2F)CNC2(CCOCC2)C1
| true
|
CC1CCCC(C2(C)CCC3(CCCCC3)C2)C1C
|
c1ccc(C2CNC3(CCOCC3)C2)nc1
| 286.734
| 68.5055
| 1.6042
| 4
| 2
|
C=C(Cl)C(=O)N(C)Cc1cscc1S(C)(=O)=O
| 2,250,805,954
|
DZLNUSXLUSVRGZ-UHFFFAOYSA-N
| 293.797
| 1.863
| 0
| 10
|
CDAE
| null |
C=C(Cl)C(=O)N(C)Cc1cscc1S(C)(=O)=O
| true
|
CC(C)C(C)C(C)CC1CCCC1C(C)(C)C
|
c1ccsc1
| 293.797
| 68.8958
| 1.8625
| 4
| 0
|
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