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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCOCCO[C@@]1(C(=O)O)CNC2(CCCC2)C1
| 2,155,225,129
|
JAGWHOMHNCJXMZ-OAHLLOKOSA-N
| 285.384
| 1.949
| 0
| 10
|
CDAE
| null |
CCCCOCCO[C@@]1(C(=O)O)CNC2(CCCC2)C1
| true
|
CCCCCCCCC1(C(C)C)CCC2(CCCC2)C1
|
C1CCC2(C1)CCCN2
| 285.384
| 75.8645
| 1.9492
| 4
| 2
|
C1CCN(CCO[C@H]2CCOC2)C[C@@H](C2CNC2)C1
| 2,088,650,539
|
XUPBPGLWEAFJQK-ZFWWWQNUSA-N
| 268.401
| 1.113
| 0
| 10
|
CDAE
| null |
C1CCN(CCO[C@H]2CCOC2)C[C@@H](C2CNC2)C1
| true
|
C1CCC(CCCC2CCCCC(C3CCC3)C2)C1
|
C1CCN(CCOC2CCOC2)CC(C2CNC2)C1
| 268.401
| 75.3167
| 1.1134
| 4
| 1
|
CCC1(CC)CN(C(=O)N2[C@@H](C)COC[C@@H]2C(=O)O)C1
| 2,168,270,031
|
BFCAPYVTKQFYDV-WDEREUQCSA-N
| 284.356
| 1.402
| 0
| 10
|
CDAE
| null |
CCC1(CC)CN(C(=O)N2[C@@H](C(=O)O)COC[C@@H]2C)C1
| false
|
CCC1(CC)CC(C(C)C2C(C)CCCC2C(C)C)C1
|
O=C(N1CCC1)N1CCOCC1
| 284.356
| 73.5278
| 1.4023
| 3
| 1
|
Cc1cn2ccnc([C@H](N)[C@]3(O)CCC[C@@H]4C[C@H]43)c2n1
| 2,232,737,709
|
LNLSUEICNPBNHV-ZSEWYUTFSA-N
| 272.352
| 1.589
| 0
| 10
|
CDAE
| null |
Cc1cn2ccnc([C@H](N)[C@]3(O)CCC[C@@H]4C[C@H]43)c2n1
| true
|
CC1CC2CCCC(C(C)C3(C)CCCC4CC43)C2C1
|
c1cn2ccnc2c(CC2CCCC3CC23)n1
| 272.352
| 75.0502
| 1.58862
| 5
| 2
|
C[C@@H](NCc1cnc2ccccc2c1)c1nnc(O)n1C
| 895,181,656
|
UAAYPMQXXTXSBV-SNVBAGLBSA-N
| 283.335
| 1.92
| 0
| 10
|
CDAE
| null |
C[C@@H](NCc1cnc2ccccc2c1)c1nnc(O)n1C
| true
|
CC1CCC(C(C)CCC2CCC3CCCCC3C2)C1C
|
c1ccc2ncc(CNCc3nnc[nH]3)cc2c1
| 283.335
| 79.6655
| 1.9197
| 6
| 2
|
C[C@@H]1CCCC[C@@H]1NC(=O)CN(CCCO)C1CCC1
| 228,062,786
|
TXCDMZKOYSUWGJ-HIFRSBDPSA-N
| 282.428
| 1.918
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCCC[C@@H]1NC(=O)CN(CCCO)C1CCC1
| true
|
CCCCC(CC(C)CC1CCCCC1C)C1CCC1
|
O=C(CNC1CCC1)NC1CCCCC1
| 282.428
| 80.4775
| 1.9182
| 3
| 2
|
CC(C)(C)[C@@](O)(CN)C(=O)c1cccc2c1OCCC2
| 2,147,340,924
|
MEHZDBQORRNTSS-MRXNPFEDSA-N
| 277.364
| 1.93
| 0
| 10
|
CDAE
| null |
CC(C)(C)[C@@](O)(CN)C(=O)c1cccc2c1OCCC2
| true
|
CCC(C)(C(C)C1CCCC2CCCCC21)C(C)(C)C
|
c1ccc2c(c1)CCCO2
| 277.364
| 78.0477
| 1.9302
| 4
| 2
|
CC(C)(O)C(C)(C)CNC(=O)CCC[C@@H]1CCNC1
| 2,278,681,102
|
ZZJGTAAKMXTAJI-GFCCVEGCSA-N
| 270.417
| 1.68
| 0
| 10
|
CDAE
| null |
CC(C)(O)C(C)(C)CNC(=O)CCC[C@@H]1CCNC1
| true
|
CC(CCCC1CCCC1)CCC(C)(C)C(C)(C)C
|
C1CCNC1
| 270.417
| 77.9162
| 1.6795
| 3
| 3
|
CO[C@H]1C[C@H](CN=c2ccnc(Cl)[nH]2)C[C@H]1OC
| 2,054,450,742
|
GDXJFFWKJCQYDL-OWUUHHOZSA-N
| 271.748
| 1.404
| 0
| 10
|
CDAE
| null |
CO[C@H]1C[C@H](CN=c2ccnc(Cl)[nH]2)C[C@H]1OC
| true
|
CCC1CC(CCC2CCCC(C)C2)CC1CC
|
c1cc(=NCC2CCCC2)[nH]cn1
| 271.748
| 68.3457
| 1.4038
| 4
| 1
|
CCN(CCCNC(=O)C1CCC(O)CC1)CC1CC1
| 1,707,448,121
|
POAXIPPIUAOIFU-UHFFFAOYSA-N
| 282.428
| 1.776
| 0
| 10
|
CDAE
| null |
CCN(CCCNC(=O)C1CCC(O)CC1)CC1CC1
| true
|
CCC(CCCCC(C)C1CCC(C)CC1)CC1CC1
|
O=C(NCCCNCC1CC1)C1CCCCC1
| 282.428
| 80.4295
| 1.7757
| 3
| 2
|
Cc1cc(=N[C@H]2CCO[C@H](C(C)C)C2)[nH]c(NN)n1
| 2,126,542,548
|
JMIOPDXAXXYWFB-QWRGUYRKSA-N
| 265.361
| 1.108
| 0
| 10
|
CDAE
| null |
Cc1cc(=N[C@H]2CCO[C@H](C(C)C)C2)[nH]c(NN)n1
| true
|
CCC1CC(C)CC(CC2CCCC(C(C)C)C2)C1
|
c1cc(=NC2CCOCC2)[nH]cn1
| 265.361
| 74.2978
| 1.10802
| 5
| 3
|
CN[C@@H](c1nn(C)nc1Cl)[C@H](O)C(C)(C)C(C)C
| 2,220,243,361
|
QRNMNDGXPFBZSU-WPRPVWTQSA-N
| 274.796
| 1.772
| 0
| 10
|
CDAE
| null |
CN[C@@H](c1nn(C)nc1Cl)[C@H](O)C(C)(C)C(C)C
| true
|
CCC(C1CC(C)CC1C)C(C)C(C)(C)C(C)C
|
c1cn[nH]n1
| 274.796
| 72.4395
| 1.7721
| 5
| 2
|
Brc1nocc1CNC[C@@H]1[C@H]2CCOC[C@H]21
| 2,212,359,917
|
JZDHUXXOZIJNDJ-OPRDCNLKSA-N
| 287.157
| 1.809
| 0
| 10
|
CDAE
| null |
Brc1nocc1CNC[C@@H]1[C@H]2CCOC[C@H]21
| true
|
CC1CCCC1CCCC1C2CCCCC21
|
c1nocc1CNCC1C2CCOCC21
| 287.157
| 61.8157
| 1.8092
| 4
| 1
|
COCC(CC[C@H](O)[C@@H]1[C@H]2CCOC[C@H]21)COC
| 2,067,346,325
|
CILVEJWFCNMULL-RFQIPJPRSA-N
| 258.358
| 1.319
| 0
| 10
|
CDAE
| null |
COCC(CC[C@H](O)[C@H]1[C@@H]2COCC[C@@H]21)COC
| false
|
CCCC(CCC)CCC(C)C1C2CCCCC21
|
C1CC2CC2CO1
| 258.358
| 68.3888
| 1.319
| 4
| 1
|
CCC[C@H](COC)[C@@H](C[C@H]1CCS(=O)(=O)C1)NC
| 2,073,169,941
|
NVNWSBMDLVPEAJ-JHJVBQTASA-N
| 277.43
| 1.462
| 0
| 10
|
CDAE
| null |
CCC[C@H](COC)[C@@H](C[C@H]1CCS(=O)(=O)C1)NC
| true
|
CCCC(CCC)C(CC)CC1CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 277.43
| 74.4995
| 1.4619
| 4
| 1
|
O=C(NCc1cccc2cccnc12)[C@H]1C=CCN1
| 2,120,512,874
|
MQRHRHNGYQQQCB-CYBMUJFWSA-N
| 253.305
| 1.379
| 0
| 10
|
CDAE
| null |
O=C(NCc1cccc2cccnc12)[C@H]1C=CCN1
| true
|
CC(CCC1CCCC2CCCCC21)C1CCCC1
|
O=C(NCc1cccc2cccnc12)C1C=CCN1
| 253.305
| 74.5204
| 1.379
| 3
| 2
|
C[C@H](C(=O)N1[C@H]2CSC[C@H]1CC(=O)C2)[C@H]1CCCO1
| 2,278,841,765
|
RVHWCSRLHMEGNM-SBFPOUOMSA-N
| 283.393
| 1.477
| 0
| 10
|
CDAE
| null |
C[C@H](C(=O)N1[C@H]2CSC[C@H]1CC(=O)C2)[C@H]1CCCO1
| true
|
CC1CC2CCCC(C1)C2C(C)C(C)C1CCCC1
|
O=C1CC2CSCC(C1)N2C(=O)CC1CCCO1
| 283.393
| 74.126
| 1.477
| 4
| 0
|
CC(C)[C@H]1C[C@H](N)CN1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
| 2,308,186,655
|
YBJSQZFGVPDIIJ-CLPYTZEMSA-N
| 252.358
| 1.138
| 0
| 10
|
CDAE
| null |
CC(C)[C@H]1C[C@H](N)CN1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
| true
|
CC1CC(C(C)C)C(C(C)C2CC3CCC2C3)C1
|
O=C(C1CC2CCC1O2)N1CCCC1
| 252.358
| 68.9334
| 1.1381
| 3
| 1
|
CCN(CC)[C@H]1CCN([C@@H](CN)C(C)(C)COC)C1
| 700,627,834
|
GSMJZNZUUHYWNK-KBPBESRZSA-N
| 271.449
| 1.402
| 0
| 10
|
CDAE
| null |
CCN(CC)[C@H]1CCN([C@@H](CN)C(C)(C)COC)C1
| true
|
CCCC(C)(C)C(CC)C1CCC(C(CC)CC)C1
|
C1CCNC1
| 271.449
| 81.3984
| 1.4024
| 4
| 1
|
O=C(c1cccc(F)n1)N1CC[C@H](CO)C(F)(F)C1
| 1,965,215,688
|
JXGNCQYQEXYHMC-MRVPVSSYSA-N
| 274.242
| 1.31
| 0
| 10
|
CDAE
| null |
O=C(c1cccc(F)n1)N1CC[C@H](CO)C(F)(F)C1
| true
|
CCC1CCC(C(C)C2CCCC(C)C2)CC1(C)C
|
O=C(c1ccccn1)N1CCCCC1
| 274.242
| 60.2383
| 1.3104
| 3
| 1
|
C=C=CC[C@H](O)c1nc(Br)nn1CCOC
| 1,905,466,305
|
MNFKJJGUHWZAJP-QMMMGPOBSA-N
| 288.145
| 1.452
| 0
| 10
|
CDAE
| null |
C=C=CC[C@H](O)c1nc(Br)nn1CCOC
| true
|
CCCCC(C)C1CC(C)CC1CCCC
|
c1nc[nH]n1
| 288.145
| 62.8848
| 1.4516
| 5
| 1
|
CCN1CCN(C[C@H](N)c2cc(F)ccc2F)[C@H](C)C1
| 2,161,509,553
|
QEWZEEVXOWPCEM-ABAIWWIYSA-N
| 283.366
| 1.991
| 0
| 10
|
CDAE
| null |
CCN1CCN(C[C@H](N)c2cc(F)ccc2F)[C@H](C)C1
| true
|
CCC1CCC(CC(C)C2CC(C)CCC2C)C(C)C1
|
c1ccc(CCN2CCNCC2)cc1
| 283.366
| 76.4354
| 1.9906
| 3
| 1
|
CC[C@H](C)[C@@H]1N[C@H](CC(C)C)N([C@@H]2[C@@H]3CCO[C@H]32)C1=O
| 2,176,487,946
|
BDGOALLVKAXCRJ-GXYBRJDSSA-N
| 280.412
| 1.992
| 0
| 10
|
CDAE
| null |
CC[C@H](C)[C@@H]1N[C@H](CC(C)C)N([C@@H]2[C@@H]3CCO[C@H]32)C1=O
| true
|
CCC(C)C1CC(CC(C)C)C(C2C3CCCC32)C1C
|
O=C1CNCN1C1C2CCOC21
| 280.412
| 78.1027
| 1.9924
| 3
| 1
|
COc1ccc([C@@H](C)N[C@@H]2CC(=O)N(C)C2=O)cc1OC
| 103,630,490
|
VNCAKYXYMGGURM-MWLCHTKSSA-N
| 292.335
| 1.112
| 0
| 10
|
CDAE
| null |
COc1ccc([C@@H](C)N[C@@H]2CC(=O)N(C)C2=O)cc1OC
| true
|
CCC1CCC(C(C)CC2CC(C)C(C)C2C)CC1CC
|
O=C1CC(NCc2ccccc2)C(=O)N1
| 292.335
| 77.2787
| 1.1117
| 5
| 1
|
CNC[C@]1(OCc2ncoc2C(F)F)CCOC1
| 2,066,014,328
|
IYWUKFYBFPCLDL-LLVKDONJSA-N
| 262.256
| 1.507
| 0
| 10
|
CDAE
| null |
CNC[C@]1(OCc2ncoc2C(F)F)CCOC1
| true
|
CCCC1(CCC2CCCC2C(C)C)CCCC1
|
c1nc(COC2CCOC2)co1
| 262.256
| 58.3427
| 1.5073
| 5
| 1
|
N[C@H](C(=O)NCC1(O)CCCCCC1)[C@@H]1C[C@@H]2C[C@@H]2C1
| 2,172,182,797
|
FKOHLVXWUOJUHC-DGAVXFQQSA-N
| 280.412
| 1.561
| 0
| 10
|
CDAE
| null |
N[C@H](C(=O)NCC1(O)CCCCCC1)[C@H]1C[C@H]2C[C@H]2C1
| false
|
CC(CCC1(C)CCCCCC1)C(C)C1CC2CC2C1
|
O=C(CC1CC2CC2C1)NCC1CCCCCC1
| 280.412
| 77.9579
| 1.5613
| 3
| 3
|
CO[C@@H](CCNC(=O)N[C@H](CCO)C1CC1)C(F)(F)F
| 786,852,242
|
XYQABBLAHJRORU-ZJUUUORDSA-N
| 298.305
| 1.414
| 0
| 10
|
CDAE
| null |
CO[C@@H](CCNC(=O)N[C@H](CCO)C1CC1)C(F)(F)F
| true
|
CCCC(CC(C)CCCC(CC)C(C)(C)C)C1CC1
|
C1CC1
| 298.305
| 66.2182
| 1.414
| 3
| 3
|
COc1ccnc(N2CC[C@@H](C)[C@@](C)(O)C2)c1C
| 2,072,079,153
|
DAXMUWWABNNARQ-YGRLFVJLSA-N
| 250.342
| 1.996
| 0
| 10
|
CDAE
| null |
COc1ccnc(N2CC[C@@H](C)[C@@](C)(O)C2)c1C
| true
|
CCC1CCCC(C2CCC(C)C(C)(C)C2)C1C
|
c1ccc(N2CCCCC2)nc1
| 250.342
| 72.1438
| 1.99582
| 4
| 1
|
Nc1ccccc1-c1cnn(C[C@H]2C[C@@H](CO)CO2)c1
| 2,155,611,381
|
XRNBSRVBRUICDL-WCQYABFASA-N
| 273.336
| 1.53
| 0
| 10
|
CDAE
| null |
Nc1ccccc1-c1cnn(C[C@H]2C[C@@H](CO)CO2)c1
| true
|
CCC1CCC(CC2CCC(C3CCCCC3C)C2)C1
|
c1ccc(-c2cnn(CC3CCCO3)c2)cc1
| 273.336
| 77.0082
| 1.5297
| 5
| 2
|
CCC(F)(F)CCNC(=O)NC(C)(C)CC(=O)O
| 697,640,612
|
LBSKXBICXFIGCU-UHFFFAOYSA-N
| 266.288
| 1.974
| 0
| 10
|
CDAE
| null |
CCC(F)(F)CCNC(=O)NC(C)(C)CC(=O)O
| true
|
CCC(C)(C)CCCC(C)CC(C)(C)CC(C)C
| 266.288
| 62.7212
| 1.9743
| 2
| 3
|
|
O=C(c1ccc(Br)cc1F)[C@H](O)[C@@H]1CCN1
| 1,989,544,908
|
WYDPYSSKVANXPB-GXSJLCMTSA-N
| 288.116
| 1.494
| 0
| 10
|
CDAE
| null |
O=C(c1ccc(Br)cc1F)[C@H](O)[C@@H]1CCN1
| true
|
CC1CCC(C(C)C(C)C2CCC2)C(C)C1
|
O=C(CC1CCN1)c1ccccc1
| 288.116
| 60.845
| 1.4937
| 3
| 2
|
NCc1cncc(Cn2cc3c(cc2=O)CCC3)c1
| 2,342,617,545
|
CZEKQLQKYAFSPE-UHFFFAOYSA-N
| 255.321
| 1.239
| 0
| 10
|
CDAE
| null |
NCc1cncc(Cn2cc3c(cc2=O)CCC3)c1
| true
|
CCC1CCCC(CC2CC3CCCC3CC2C)C1
|
O=c1cc2c(cn1Cc1cccnc1)CCC2
| 255.321
| 73.9574
| 1.239
| 4
| 1
|
C[C@@H]1[C@@H](O)CCN1c1cccc(Br)n1
| 1,914,303,192
|
NDGFIYCYZXOOCV-SFYZADRCSA-N
| 257.131
| 1.804
| 0
| 10
|
CDAE
| null |
C[C@@H]1[C@@H](O)CCN1c1cccc(Br)n1
| true
|
CC1CCCC(C2CCC(C)C2C)C1
|
c1ccc(N2CCCC2)nc1
| 257.131
| 59.3688
| 1.8036
| 3
| 1
|
N[C@H](c1cn[nH]n1)c1sccc1Br
| 87,600,255
|
WWJTXVFADANQIM-ZCFIWIBFSA-N
| 259.132
| 1.677
| 0
| 10
|
CDAE
| null |
N[C@H](c1cn[nH]n1)c1sccc1Br
| true
|
CC1CCCC1C(C)C1CCCC1
|
c1csc(Cc2cn[nH]n2)c1
| 259.132
| 54.4321
| 1.6768
| 4
| 2
|
CN[C@H](c1nccn2cc(C)nc12)[C@@H](O)c1cncs1
| 2,232,748,465
|
LSHQMCAMYJRLOZ-PWSUYJOCSA-N
| 289.364
| 1.488
| 0
| 10
|
CDAE
| null |
CN[C@H](c1nccn2cc(C)nc12)[C@@H](O)c1cncs1
| true
|
CCC(C(C)C1CCCC1)C1CCCC2CC(C)CC21
|
c1cn2ccnc2c(CCc2cncs2)n1
| 289.364
| 76.5985
| 1.48832
| 7
| 2
|
C[C@H](CN)[C@H](F)CNCc1nc(CN(C)C)cs1
| 2,043,577,623
|
IOCJVNAZHMKHPJ-MWLCHTKSSA-N
| 274.409
| 1.227
| 0
| 10
|
CDAE
| null |
C[C@H](CN)[C@H](F)CNCc1nc(CN(C)C)cs1
| true
|
CCC(C)C(C)CCCC1CCC(CC(C)C)C1
|
c1cscn1
| 274.409
| 74.3261
| 1.2272
| 5
| 2
|
C/C=C(\C)C(=O)NC[C@H](C)CNC(=O)[C@@H](CC)SC
| 1,297,734,253
|
UKOQNCPOHZNVST-PLOHQCJQSA-N
| 286.441
| 1.963
| 0
| 10
|
CDAE
| null |
C/C=C(\C)C(=O)NC[C@H](C)CNC(=O)[C@@H](CC)SC
| true
|
CCC(CC)C(C)CCC(C)CCC(C)C(C)CC
| 286.441
| 82.2084
| 1.9627
| 3
| 2
|
|
COCCN[C@@H](C)CNC(=O)c1cc(F)cc2ccoc12
| 1,491,507,431
|
UEUKKIJRIFDPSU-JTQLQIEISA-N
| 294.326
| 1.926
| 0
| 10
|
CDAE
| null |
COCCN[C@@H](C)CNC(=O)c1cc(F)cc2ccoc12
| true
|
CCCCCC(C)CCC(C)C1CC(C)CC2CCCC21
|
c1ccc2occc2c1
| 294.326
| 77.8459
| 1.9262
| 4
| 2
|
CO[C@H]1CN(C(=O)c2csc(CN)n2)CC[C@@H]1C
| 230,243,338
|
XSAQLJZRGLOKRD-WPRPVWTQSA-N
| 269.37
| 1.099
| 0
| 10
|
CDAE
| null |
CO[C@H]1CN(C(=O)c2csc(CN)n2)CC[C@@H]1C
| true
|
CCC1CCC(C(C)C2CCC(C)C(CC)C2)C1
|
O=C(c1cscn1)N1CCCCC1
| 269.37
| 70.4869
| 1.0988
| 5
| 1
|
CO[C@@H]1CC[C@@H](C)N(c2cc(Cl)nc3ncnn23)C1
| 687,212,377
|
MCJKEEUPKAJBHE-RKDXNWHRSA-N
| 281.747
| 1.781
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CC[C@@H](C)N(c2cc(Cl)nc3ncnn23)C1
| true
|
CCC1CCC(C)C(C2CC(C)CC3CCCC32)C1
|
c1cc(N2CCCCC2)n2ncnc2n1
| 281.747
| 72.631
| 1.7814
| 6
| 0
|
C[S@](=O)CC1(C)CN(C[C@@H]2CC3(CC[C@@H]2N)CC3)C1
| 2,129,780,404
|
VRSJIRBJGOGHSS-JMERFSKESA-N
| 284.469
| 1.594
| 0
| 10
|
CDAE
| null |
C[S@](=O)CC1(C)CN(C[C@@H]2CC3(CC[C@@H]2N)CC3)C1
| true
|
CC(C)CC1(C)CC(CC2CC3(CCC2C)CC3)C1
|
C1CN(CC2CCCC3(CC3)C2)C1
| 284.469
| 80.4638
| 1.5944
| 3
| 1
|
CCOC(C)(C)CNC(=O)c1noc([C@@H]2CCCN2)n1
| 226,408,881
|
CUDKECAYRVMCBN-VIFPVBQESA-N
| 282.344
| 1.039
| 0
| 10
|
CDAE
| null |
CCOC(C)(C)CNC(=O)c1noc([C@@H]2CCCN2)n1
| true
|
CCCC(C)(C)CCC(C)C1CCC(C2CCCC2)C1
|
c1noc(C2CCCN2)n1
| 282.344
| 72.3139
| 1.039
| 6
| 2
|
C[C@H]1CC(C(=O)OCCCS(C)(=O)=O)C[C@H](C)O1
| 94,153,932
|
ZDARHKUKVIYPCI-UWVGGRQHSA-N
| 278.37
| 1.168
| 0
| 10
|
CDAE
| null |
C[C@H]1CC(C(=O)OCCCS(C)(=O)=O)C[C@H](C)O1
| true
|
CC1CC(C)CC(C(C)CCCCC(C)(C)C)C1
|
C1CCOCC1
| 278.37
| 68.0198
| 1.1679
| 5
| 0
|
N=c1ncc(C(=O)Nc2cnn(Cc3ccccc3)c2)c[nH]1
| 390,179,030
|
TYFQIEKJJAFOBJ-UHFFFAOYSA-N
| 294.318
| 1.386
| 0
| 10
|
CDAE
| null |
N=c1ncc(C(=O)Nc2cnn(Cc3ccccc3)c2)c[nH]1
| true
|
CC1CCC(C(C)CC2CCC(CC3CCCCC3)C2)CC1
|
N=c1ncc(C(=O)Nc2cnn(Cc3ccccc3)c2)c[nH]1
| 294.318
| 80.1666
| 1.38627
| 5
| 3
|
CCN(C)C(=O)OCCNC1CCN(CC(C)C)CC1
| 2,179,212,548
|
QKNAIBPEMLLVHR-UHFFFAOYSA-N
| 285.432
| 1.785
| 0
| 10
|
CDAE
| null |
CCN(C)C(=O)OCCNC1CCN(CC(C)C)CC1
| true
|
CCC(C)C(C)CCCCC1CCC(CC(C)C)CC1
|
C1CCNCC1
| 285.432
| 81.9547
| 1.7847
| 4
| 1
|
Cc1cccc(OCCC(=O)N2CC[C@@H]3C[C@]3(O)C2)c1
| 2,171,011,018
|
RDDIMCSSBMBBFF-CJNGLKHVSA-N
| 275.348
| 1.747
| 0
| 10
|
CDAE
| null |
Cc1cccc(OCCC(=O)N2CC[C@@H]3C[C@]3(O)C2)c1
| true
|
CC1CCCC(CCCC(C)C2CCC3CC3(C)C2)C1
|
O=C(CCOc1ccccc1)N1CCC2CC2C1
| 275.348
| 75.5448
| 1.74722
| 3
| 1
|
CN(C(=O)[C@@H]1CCC12CCC2)[C@H]1CCC(=O)NC1
| 1,970,972,505
|
YNEQRAHAGLHFFX-QWRGUYRKSA-N
| 250.342
| 1.304
| 0
| 10
|
CDAE
| null |
CN(C(=O)[C@@H]1CCC12CCC2)[C@H]1CCC(=O)NC1
| true
|
CC1CCC(C(C)C(C)C2CCC23CCC3)CC1
|
O=C1CCC(NC(=O)C2CCC23CCC3)CN1
| 250.342
| 67.8097
| 1.3037
| 2
| 1
|
Cc1nn(CCC(=O)O)c(C)c1NC(=O)C(C)C
| 630,333,968
|
QJXQQTZYWIANAN-UHFFFAOYSA-N
| 253.302
| 1.569
| 0
| 10
|
CDAE
| null |
Cc1nn(CCC(=O)O)c(C)c1NC(=O)C(C)C
| true
|
CC(C)CCC1CC(C)C(CC(C)C(C)C)C1C
|
c1cn[nH]c1
| 253.302
| 67.4215
| 1.56914
| 4
| 2
|
CCN(CC)C(=O)[C@@H](C)N(CC(=O)OC)C(C)C
| 50,063,580
|
BZWCDCUDBPDSNR-LLVKDONJSA-N
| 258.362
| 1.127
| 0
| 10
|
CDAE
| null |
CCN(CC)C(=O)[C@@H](C)N(CC(=O)OC)C(C)C
| true
|
CCC(C)CC(C(C)C)C(C)C(C)C(CC)CC
| 258.362
| 71.248
| 1.1267
| 4
| 0
|
|
CN1CCC[C@@H]1[C@@H]1CCCN1Cc1c[nH]c(=N)o1
| 2,052,672,407
|
DYNOCHSNQVJVRG-NEPJUHHUSA-N
| 250.346
| 1.146
| 0
| 10
|
CDAE
| null |
CN1CCC[C@@H]1[C@@H]1CCCN1Cc1c[nH]c(=N)o1
| true
|
CC1CCC(CC2CCCC2C2CCCC2C)C1
|
N=c1[nH]cc(CN2CCCC2C2CCCN2)o1
| 250.346
| 67.9974
| 1.14577
| 4
| 2
|
COc1ccc([C@@H](O)[C@@H]2COC(C)(C)C2)c(OC)n1
| 2,138,418,290
|
JFJYZRZLUWWJSE-CABZTGNLSA-N
| 267.325
| 1.947
| 0
| 10
|
CDAE
| null |
COc1ccc([C@@H](O)[C@@H]2COC(C)(C)C2)c(OC)n1
| true
|
CCC1CCC(C(C)C2CCC(C)(C)C2)C(CC)C1
|
c1cncc(CC2CCOC2)c1
| 267.325
| 70.4388
| 1.9473
| 5
| 1
|
Cc1cc(CCN)cnc1-n1cnc(C(C)(C)C)n1
| 311,816,727
|
BZEFVXDEGVOGGU-UHFFFAOYSA-N
| 259.357
| 1.769
| 0
| 10
|
CDAE
| null |
Cc1cc(CCN)cnc1-n1cnc(C(C)(C)C)n1
| true
|
CCCC1CCC(C2CCC(C(C)(C)C)C2)C(C)C1
|
c1ccc(-n2cncn2)nc1
| 259.357
| 75.3494
| 1.76942
| 5
| 1
|
CC[C@@H]1CC[C@H](N)[C@H](CN2CCCN(CCO)CC2)C1
| 300,312,796
|
GDFHDTTUQISNAX-PMPSAXMXSA-N
| 283.46
| 1.14
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CC[C@H](N)[C@H](CN2CCCN(CCO)CC2)C1
| true
|
CCCC1CCCC(CC2CC(CC)CCC2C)CC1
|
C1CCC(CN2CCCNCC2)CC1
| 283.46
| 83.6802
| 1.14
| 4
| 2
|
CN(Cc1cc(CNC2CC2)co1)c1cnn(C)c1
| 2,114,339,478
|
XOEHUEHLSNESCD-UHFFFAOYSA-N
| 260.341
| 1.902
| 0
| 10
|
CDAE
| null |
CN(Cc1cc(CNC2CC2)co1)c1cnn(C)c1
| true
|
CC1CCC(C(C)CC2CCC(CCC3CC3)C2)C1
|
c1oc(CNc2cn[nH]c2)cc1CNC1CC1
| 260.341
| 73.8847
| 1.9015
| 5
| 1
|
O=C1CCCN(C(=O)NC[C@@]23CCCC[C@@H]2C3)C1
| 2,257,745,008
|
ZXEGETQBPLOZGO-RISCZKNCSA-N
| 250.342
| 1.941
| 0
| 10
|
CDAE
| null |
O=C1CCCN(C(=O)NC[C@@]23CCCC[C@@H]2C3)C1
| true
|
CC1CCCC(C(C)CCC23CCCCC2C3)C1
|
O=C1CCCN(C(=O)NCC23CCCCC2C3)C1
| 250.342
| 68.2207
| 1.9412
| 2
| 1
|
C[C@H](N[C@@H]1CC[C@H](C(N)=O)C1)[C@@H]1CCCSC1
| 1,942,362,384
|
MWLZRGWVFFGJIO-NNYUYHANSA-N
| 256.415
| 1.762
| 0
| 10
|
CDAE
| null |
C[C@H](N[C@@H]1CC[C@H](C(N)=O)C1)[C@@H]1CCCSC1
| true
|
CC(C)C1CCC(CC(C)C2CCCCC2)C1
|
C1CSCC(CNC2CCCC2)C1
| 256.415
| 72.9701
| 1.7617
| 3
| 2
|
CO[C@@H]1CCC[C@@H](N(C)c2nc(=N)[nH]cc2Cl)C1
| 2,067,091,903
|
JGVCWAUFVSADBR-RKDXNWHRSA-N
| 270.764
| 1.936
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CCC[C@@H](N(C)c2nc(=N)[nH]cc2Cl)C1
| true
|
CCC1CCCC(C(C)C2CC(C)CCC2C)C1
|
N=c1nc(NC2CCCCC2)cc[nH]1
| 270.764
| 70.9084
| 1.93637
| 4
| 2
|
COCCC1(CN(C)[C@@H]2C[C@@H](F)CC[C@H]2O)CC1
| 2,259,182,126
|
HFEVAKZTNGJRJA-YNEHKIRRSA-N
| 259.365
| 1.986
| 0
| 10
|
CDAE
| null |
COCCC1(CN(C)[C@@H]2C[C@@H](F)CC[C@H]2O)CC1
| true
|
CCCCC1(CC(C)C2CC(C)CCC2C)CC1
|
C1CCC(NCC2CC2)CC1
| 259.365
| 69.3318
| 1.9864
| 3
| 1
|
CC(C)OCCCN[C@]1(C(=O)O)CS[C@H](C)C1
| 2,304,800,052
|
DHVPTCXANFRIKF-PWSUYJOCSA-N
| 261.387
| 1.74
| 0
| 10
|
CDAE
| null |
CC(C)OCCCN[C@]1(C(=O)O)CS[C@H](C)C1
| true
|
CC(C)CCCCCC1(C(C)C)CCC(C)C1
|
C1CCSC1
| 261.387
| 70.6115
| 1.7399
| 4
| 2
|
O=C(COc1ncccn1)N1CCc2ccccc2C1=O
| 1,849,844,533
|
GNVHZVPTGGTDJF-UHFFFAOYSA-N
| 283.287
| 1.081
| 0
| 10
|
CDAE
| null |
O=C(COc1ncccn1)N1CCc2ccccc2C1=O
| true
|
CC(CCC1CCCCC1)C1CCC2CCCCC2C1C
|
O=C(COc1ncccn1)N1CCc2ccccc2C1=O
| 283.287
| 73.7165
| 1.0805
| 5
| 0
|
NCc1cc(C(=O)N2CC(n3cccn3)C2)cs1
| 2,032,705,922
|
PPZCIKCNRSGRMI-UHFFFAOYSA-N
| 262.338
| 1.1
| 0
| 10
|
CDAE
| null |
NCc1cc(C(=O)N2CC(n3cccn3)C2)cs1
| true
|
CCC1CCC(C(C)C2CC(C3CCCC3)C2)C1
|
O=C(c1ccsc1)N1CC(n2cccn2)C1
| 262.338
| 69.3779
| 1.1004
| 5
| 1
|
O=C(NC[C@@]1(O)CCSC1)c1coc(C(F)F)c1
| 625,975,372
|
FRNVFRFLIYCRCV-NSHDSACASA-N
| 277.292
| 1.815
| 0
| 10
|
CDAE
| null |
O=C(NC[C@@]1(O)CCSC1)c1coc(C(F)F)c1
| true
|
CC(C)C1CCC(C(C)CCC2(C)CCCC2)C1
|
O=C(NCC1CCSC1)c1ccoc1
| 277.292
| 62.89
| 1.815
| 4
| 2
|
CO[C@@H](CN[C@H]1C[C@H](CS(C)(=O)=O)C1)c1ccccc1
| 2,171,151,886
|
VQAKCEQAMZTWDE-QEJZJMRPSA-N
| 297.42
| 1.787
| 0
| 10
|
CDAE
| null |
CO[C@@H](CN[C@H]1C[C@H](CS(C)(=O)=O)C1)c1ccccc1
| true
|
CCC(CCC1CC(CC(C)(C)C)C1)C1CCCCC1
|
c1ccc(CCNC2CCC2)cc1
| 297.42
| 80.4175
| 1.7869
| 4
| 1
|
CC(=O)CCN1CCN(C2=NCC(C)(C)S2)CC1
| 754,657,189
|
HBWQMORIKUFNID-UHFFFAOYSA-N
| 269.414
| 1.465
| 0
| 10
|
CDAE
| null |
CC(=O)CCN1CCN(C2=NCC(C)(C)S2)CC1
| true
|
CC(C)CCC1CCC(C2CCC(C)(C)C2)CC1
|
C1CSC(N2CCNCC2)=N1
| 269.414
| 77.283
| 1.4645
| 5
| 0
|
C[C@@H](F)CS(=O)(=O)NC[C@@H](CC1CCCC1)C(=O)O
| 2,121,044,714
|
TYFWOAIKBISSFL-MWLCHTKSSA-N
| 295.376
| 1.545
| 0
| 10
|
CDAE
| null |
C[C@@H](F)CS(=O)(=O)NC[C@@H](CC1CCCC1)C(=O)O
| true
|
CC(C)CC(C)(C)CCC(CC1CCCC1)C(C)C
|
C1CCCC1
| 295.376
| 70.0603
| 1.5449
| 3
| 2
|
C[C@](O)(CNC(=O)c1cn2cccnc2n1)c1ccccc1
| 304,099,376
|
GPORDKYCUVIQBZ-INIZCTEOSA-N
| 296.33
| 1.367
| 0
| 10
|
CDAE
| null |
C[C@](O)(CNC(=O)c1cn2cccnc2n1)c1ccccc1
| true
|
CC(CCC(C)(C)C1CCCCC1)C1CC2CCCCC2C1
|
O=C(NCCc1ccccc1)c1cn2cccnc2n1
| 296.33
| 81.333
| 1.3668
| 5
| 2
|
Cc1nnc2cccc(N3CC[C@@H]4[C@@H](C(=O)O)C[C@H]43)n12
| 2,286,322,748
|
BRILIFNIEZXPMU-OUAUKWLOSA-N
| 272.308
| 1.337
| 0
| 10
|
CDAE
| null |
Cc1nnc2cccc(N3CC[C@@H]4[C@@H](C(=O)O)C[C@H]43)n12
| true
|
CC(C)C1CC2C1CCC2C1CCCC2CCC(C)C21
|
c1cc(N2CCC3CCC32)n2cnnc2c1
| 272.308
| 72.7078
| 1.33712
| 5
| 1
|
Cc1noc(C2CCN(C(=O)C[C@H](O)C3CC3)CC2)n1
| 2,064,176,555
|
HOBDVVGSTCVJSZ-LBPRGKRZSA-N
| 279.34
| 1.245
| 0
| 10
|
CDAE
| null |
Cc1noc(C2CCN(C(=O)C[C@H](O)C3CC3)CC2)n1
| true
|
CC1CCC(C2CCC(C(C)CC(C)C3CC3)CC2)C1
|
O=C(CCC1CC1)N1CCC(c2ncno2)CC1
| 279.34
| 70.9378
| 1.24502
| 5
| 1
|
C[C@@]1(CO)C[C@H](O)CN1c1c(F)cc(F)cc1F
| 2,220,493,370
|
PVLUIMZBGLFOFY-UFBFGSQYSA-N
| 261.243
| 1.426
| 0
| 10
|
CDAE
| null |
C[C@@]1(CO)C[C@H](O)CN1c1c(F)cc(F)cc1F
| true
|
CCC1(C)CC(C)CC1C1C(C)CC(C)CC1C
|
c1ccc(N2CCCC2)cc1
| 261.243
| 59.7766
| 1.4259
| 3
| 2
|
COCc1noc(CN(C)CCCn2cccc2)n1
| 2,115,168,538
|
FNUDVCKLDHSLSD-UHFFFAOYSA-N
| 264.329
| 1.54
| 0
| 10
|
CDAE
| null |
COCc1noc(CN(C)CCCn2cccc2)n1
| true
|
CCCC1CCC(CC(C)CCCC2CCCC2)C1
|
c1ccn(CCCNCc2ncno2)c1
| 264.329
| 70.394
| 1.5396
| 6
| 0
|
CN(C(=O)C1(F)CNC1)[C@@H]1CC[C@@H]1OCc1ccccc1
| 1,885,125,015
|
JHFKFQKHUAGQGC-KGLIPLIRSA-N
| 292.354
| 1.504
| 0
| 10
|
CDAE
| null |
CN(C(=O)C1(F)CNC1)[C@@H]1CC[C@@H]1OCc1ccccc1
| true
|
CC(C1CCC1CCC1CCCCC1)C(C)C1(C)CCC1
|
O=C(NC1CCC1OCc1ccccc1)C1CNC1
| 292.354
| 77.5197
| 1.5041
| 3
| 1
|
CCc1c([C@@H](N)c2ccc(Cl)cn2)nnn1C
| 2,217,341,239
|
WWNWKFMLHGETKE-JTQLQIEISA-N
| 251.721
| 1.474
| 0
| 10
|
CDAE
| null |
CCc1c([C@@H](N)c2ccc(Cl)cn2)nnn1C
| true
|
CCC1C(C)CCC1C(C)C1CCC(C)CC1
|
c1ccc(Cc2c[nH]nn2)nc1
| 251.721
| 65.6584
| 1.474
| 5
| 1
|
CC1(C)CC=CCN1C(=O)NCCSCC(=O)O
| 2,032,661,699
|
ZGSYVFUJTNEIPF-UHFFFAOYSA-N
| 272.37
| 1.554
| 0
| 10
|
CDAE
| null |
CC1(C)CC=CCN1C(=O)NCCSCC(=O)O
| true
|
CC(C)CCCCCC(C)C1CCCCC1(C)C
|
C1=CCNCC1
| 272.37
| 72.9015
| 1.5543
| 3
| 2
|
CSCCCC(=O)NC[C@H]1CNC[C@H]1C(F)(F)F
| 2,044,839,703
|
IOIFDNKXJYTGDQ-RKDXNWHRSA-N
| 284.347
| 1.644
| 0
| 10
|
CDAE
| null |
CSCCCC(=O)NC[C@H]1CNC[C@H]1C(F)(F)F
| true
|
CCCCCC(C)CCC1CCCC1C(C)(C)C
|
C1CCNC1
| 284.347
| 66.5304
| 1.6437
| 3
| 2
|
NC[C@@H]1CCC[C@H]1CNC(=O)[C@H]1C[C@H]2COC[C@H](C2)C1
| 2,206,836,342
|
CSGXQAHEJFVGEO-AICCOOGYSA-N
| 280.412
| 1.54
| 0
| 10
|
CDAE
| null |
NC[C@@H]1CCC[C@H]1CNC(=O)[C@@H]1C[C@@H]2COC[C@@H](C2)C1
| false
|
CCC1CCCC1CCC(C)C1CC2CCCC(C2)C1
|
O=C(NCC1CCCC1)C1CC2COCC(C2)C1
| 280.412
| 78.0351
| 1.5403
| 3
| 2
|
C/C=C/CCC[C@@](C)(OCCCN)C1CS(=O)(=O)C1
| 2,277,397,232
|
BHJKBXWPYYHYDC-RDFMZFSFSA-N
| 289.441
| 1.902
| 0
| 10
|
CDAE
| null |
C/C=C/CCC[C@@](C)(OCCCN)C1CS(=O)(=O)C1
| true
|
CCCCCC(C)(CCCCCC)C1CC(C)(C)C1
|
O=S1(=O)CCC1
| 289.441
| 78.8372
| 1.9015
| 4
| 1
|
Cn1cc([S@](=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(=O)O)n1
| 2,334,637,627
|
SSKPHAAFHDPFQG-HCKOUTBRSA-N
| 282.365
| 1.662
| 0
| 10
|
CDAE
| null |
Cn1cc([S@](=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(=O)O)n1
| true
|
CC1CC(C(C)C)C(C(C)CC2CC3CCC2C3)C1
|
O=S(CC1CC2CCC1C2)c1cn[nH]c1
| 282.365
| 70.3807
| 1.6621
| 4
| 1
|
Cc1cc(F)ccc1C(=O)N1CC[C@@H](C)[C@H]1CN
| 227,089,284
|
VXRDDEGJIITWNO-NOZJJQNGSA-N
| 250.317
| 1.943
| 0
| 10
|
CDAE
| null |
Cc1cc(F)ccc1C(=O)N1CC[C@@H](C)[C@H]1CN
| true
|
CCC1C(C)CCC1C(C)C1CCC(C)CC1C
|
O=C(c1ccccc1)N1CCCC1
| 250.317
| 68.7969
| 1.94342
| 2
| 1
|
C[C@@](C(=O)O)(C1CCNCC1)N1CCC2(CC2)C1
| 2,322,750,974
|
PLOCCNJULCEZAM-ZDUSSCGKSA-N
| 252.358
| 1.315
| 0
| 10
|
CDAE
| null |
C[C@@](C(=O)O)(C1CCNCC1)N1CCC2(CC2)C1
| true
|
CC(C)C(C)(C1CCCCC1)C1CCC2(CC2)C1
|
C1CC(CN2CCC3(CC3)C2)CCN1
| 252.358
| 69.4915
| 1.3152
| 3
| 2
|
CCCn1c(C)nnc1SC[C@H]1CCc2ncnn21
| 631,015,547
|
USRIIVZHOQVBGG-SNVBAGLBSA-N
| 278.385
| 1.868
| 0
| 10
|
CDAE
| null |
CCCn1c(C)nnc1SC[C@H]1CCc2ncnn21
| true
|
CCCC1C(C)CCC1CCC1CCC2CCCC21
|
c1nc2n(n1)C(CSc1nnc[nH]1)CC2
| 278.385
| 73.154
| 1.86762
| 7
| 0
|
CC(C)Cc1c[nH]c(C(=O)N(C)[C@@H](C)CNCCO)c1
| 1,271,170,221
|
IXKYHRVTGDVFER-LBPRGKRZSA-N
| 281.4
| 1.256
| 0
| 10
|
CDAE
| null |
CC(C)Cc1c[nH]c(C(=O)N(C)[C@@H](C)CNCCO)c1
| true
|
CCCCCC(C)C(C)C(C)C1CCC(CC(C)C)C1
|
c1cc[nH]c1
| 281.4
| 80.8457
| 1.2556
| 3
| 3
|
CC(C)CCN(C1CC1)[C@H](C)[C@H](NC(C)C)C(N)=O
| 698,547,724
|
ZYUFBRDGLUYSRB-OCCSQVGLSA-N
| 269.433
| 1.737
| 0
| 10
|
CDAE
| null |
CC(C)CCN(C1CC1)[C@H](C)[C@H](NC(C)C)C(N)=O
| true
|
CC(C)CCC(C1CC1)C(C)C(CC(C)C)C(C)C
|
C1CC1
| 269.433
| 79.8991
| 1.7373
| 3
| 2
|
C[C@@](NC(=O)c1cc([N+](=O)[O-])cs1)(C(=O)O)C1CC1
| 395,105,919
|
PLWSZJOIGJDZOO-NSHDSACASA-N
| 284.293
| 1.639
| 0
| 10
|
CDAE
| null |
C[C@@](NC(=O)c1cc([N+](=O)[O-])cs1)(C(=O)O)C1CC1
| true
|
CC(C)C1CCC(C(C)CC(C)(C(C)C)C2CC2)C1
|
O=C(NCC1CC1)c1cccs1
| 284.293
| 67.2044
| 1.6394
| 5
| 2
|
CCN(CC)S(=O)(=O)C[C@H](N)c1scnc1C
| 1,941,914,662
|
MFGNIGVWKDHRPT-VIFPVBQESA-N
| 277.415
| 1.123
| 0
| 10
|
CDAE
| null |
CCN(CC)S(=O)(=O)C[C@H](N)c1scnc1C
| true
|
CCC(CC)C(C)(C)CC(C)C1CCCC1C
|
c1cscn1
| 277.415
| 70.4872
| 1.12292
| 5
| 1
|
COC1(CN)CC([C@@H](O)c2cc(F)ncc2F)C1
| 2,075,672,765
|
GEJPIAUVMFFMOM-JBGOAQBUSA-N
| 258.268
| 1.147
| 0
| 10
|
CDAE
| null |
COC1(CN)CC([C@@H](O)c2cc(F)ncc2F)C1
| true
|
CCC1(CC)CC(C(C)C2CC(C)CCC2C)C1
|
c1cc(CC2CCC2)ccn1
| 258.268
| 60.6312
| 1.1471
| 4
| 2
|
Cc1cc(C(=O)O)c[nH]c1=NCCSC(F)F
| 2,212,836,263
|
UKBFPNNEKZUQHR-UHFFFAOYSA-N
| 262.281
| 1.878
| 0
| 10
|
CDAE
| null |
Cc1cc(C(=O)O)c[nH]c1=NCCSC(F)F
| true
|
CC(C)CCCCC1CCC(C(C)C)CC1C
|
N=c1cccc[nH]1
| 262.281
| 61.381
| 1.87782
| 3
| 2
|
N[C@@H]1CCN([C@@H]2CCCC[C@@H]2C(F)(F)F)C[C@@H]1CO
| 2,122,367,977
|
KDCFIEGQBBIOCB-WRWGMCAJSA-N
| 280.334
| 1.749
| 0
| 10
|
CDAE
| null |
N[C@@H]1CCN([C@@H]2CCCC[C@@H]2C(F)(F)F)C[C@@H]1CO
| true
|
CCC1CC(C2CCCCC2C(C)(C)C)CCC1C
|
C1CCC(N2CCCCC2)CC1
| 280.334
| 66.5422
| 1.749
| 3
| 2
|
CC(C)(C)SCCCNC(=O)[C@@H]1CCCN1C1CNC1
| 2,287,411,209
|
REVWOEYQGDIIKS-ZDUSSCGKSA-N
| 299.484
| 1.461
| 0
| 10
|
CDAE
| null |
CC(C)(C)SCCCNC(=O)[C@@H]1CCCN1C1CNC1
| true
|
CC(CCCCCC(C)(C)C)C1CCCC1C1CCC1
|
C1CCN(C2CNC2)C1
| 299.484
| 86.2234
| 1.4606
| 4
| 2
|
CC[C@H](NS(=O)(=O)C[C@@H](CC)OC)[C@H]1CCCCO1
| 655,664,883
|
LPEJTDVRGBQUKH-FRRDWIJNSA-N
| 293.429
| 1.679
| 0
| 10
|
CDAE
| null |
CC[C@H](CS(=O)(=O)N[C@@H](CC)[C@H]1CCCCO1)OC
| false
|
CCC(CC)CC(C)(C)CC(CC)C1CCCCC1
|
C1CCOCC1
| 293.429
| 75.6805
| 1.6785
| 4
| 1
|
COC[C@@H](C)CCOC(=O)[C@@](C)(N)CC(F)F
| 2,014,132,325
|
LGRPJXQHDGNWCS-KWQFWETISA-N
| 253.289
| 1.575
| 0
| 10
|
CDAE
| null |
COC[C@@H](C)CCOC(=O)[C@@](C)(N)CC(F)F
| true
|
CCCC(C)CCCC(C)C(C)(C)CC(C)C
| 253.289
| 59.8294
| 1.5748
| 4
| 1
|
|
C[C@@H]1CC[C@H](OCC[C@@]23CCC[C@@H]2C3)C[C@]1(N)C(N)=O
| 2,356,074,890
|
GKWAQMYHTXVMFO-CNRIWFPOSA-N
| 280.412
| 1.955
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H](OCC[C@@]23CCC[C@@H]2C3)C[C@]1(N)C(N)=O
| true
|
CC(C)C1(C)CC(CCCC23CCCC2C3)CCC1C
|
C1CCC(OCCC23CCCC2C3)CC1
| 280.412
| 77.8758
| 1.9547
| 3
| 2
|
CC(C)N(CCN(C)C)C1(CN)CCSCC1
| 708,478,040
|
NDTRDZYEFPYRIH-UHFFFAOYSA-N
| 259.463
| 1.483
| 0
| 10
|
CDAE
| null |
CC(C)N(CCN(C)C)C1(CN)CCSCC1
| true
|
CCC1(C(CCC(C)C)C(C)C)CCCCC1
|
C1CCSCC1
| 259.463
| 78.7404
| 1.4829
| 4
| 1
|
COc1cccc(N[C@@H](C)[C@@H]2COCCO2)c1N
| 2,041,952,344
|
XDHVTBUOLYUOGQ-CABZTGNLSA-N
| 252.314
| 1.493
| 0
| 10
|
CDAE
| null |
COc1cccc(N[C@@H](C)[C@@H]2COCCO2)c1N
| true
|
CCC1CCCC(CC(C)C2CCCCC2)C1C
|
c1ccc(NCC2COCCO2)cc1
| 252.314
| 71.0501
| 1.4932
| 5
| 2
|
COC[C@@]1(CN[C@@H](C)COC(F)F)CCCCN1
| 2,067,256,469
|
HNWDVOWFACTELH-JQWIXIFHSA-N
| 266.332
| 1.362
| 0
| 10
|
CDAE
| null |
COC[C@@]1(CN[C@@H](C)COC(F)F)CCCCN1
| true
|
CCCC1(CCC(C)CCC(C)C)CCCCC1
|
C1CCNCC1
| 266.332
| 65.8814
| 1.3624
| 4
| 2
|
COC[C@@H]1C[C@@H]1CN(C)[C@H](C)C(=O)NCc1ccco1
| 2,195,864,998
|
UVVUTCYJPSRPAW-UPJWGTAASA-N
| 280.368
| 1.499
| 0
| 10
|
CDAE
| null |
COC[C@@H]1C[C@@H]1CN(C)[C@H](C)C(=O)NCc1ccco1
| true
|
CCCC1CC1CC(C)C(C)C(C)CCC1CCCC1
|
O=C(CNCC1CC1)NCc1ccco1
| 280.368
| 76.1197
| 1.4986
| 4
| 1
|
CC(C)C(=O)N(C)[C@H](C)CNC(=O)CC[C@H]1CCOC1
| 1,426,614,808
|
PPBHOCRWOLJWNY-OLZOCXBDSA-N
| 284.4
| 1.422
| 0
| 10
|
CDAE
| null |
CC(C)C(=O)N(C)[C@H](C)CNC(=O)CC[C@H]1CCOC1
| true
|
CC(CCC1CCCC1)CCC(C)C(C)C(C)C(C)C
|
C1CCOC1
| 284.4
| 78.2397
| 1.4222
| 3
| 1
|
CCC(CC)N1C[C@@H](C(=O)NCCOC(C)(C)C)CC1=O
| 521,466,480
|
YYNBBFPAUHGTDR-LBPRGKRZSA-N
| 298.427
| 1.955
| 0
| 10
|
CDAE
| null |
CCC(CC)N1C[C@@H](C(=O)NCCOC(C)(C)C)CC1=O
| true
|
CCC(CC)C1CC(C(C)CCCCC(C)(C)C)CC1C
|
O=C1CCCN1
| 298.427
| 82.9047
| 1.9548
| 3
| 1
|
CCc1cc(N[C@@H]2CN(C)C(C)(C)C2)nc(NC)n1
| 694,133,215
|
BPWOXEVNXOEGKU-NSHDSACASA-N
| 263.389
| 1.975
| 0
| 10
|
CDAE
| null |
CCc1cc(N[C@@H]2CN(C)C(C)(C)C2)nc(NC)n1
| true
|
CCC1CC(CC)CC(CC2CC(C)C(C)(C)C2)C1
|
c1cc(NC2CCNC2)ncn1
| 263.389
| 79.6934
| 1.9753
| 5
| 2
|
C[C@@H]1CN(C)CCCN1C(=O)[C@]12CC[C@H](C[C@@H]1N)C2
| 2,329,362,389
|
VMVQKLFLKJTFIA-CXTNEJHOSA-N
| 265.401
| 1.057
| 0
| 10
|
CDAE
| null |
C[C@@H]1CN(C)CCCN1C(=O)[C@]12CC[C@H](C[C@@H]1N)C2
| true
|
CC1CCCC(C(C)C23CCC(CC2C)C3)C(C)C1
|
O=C(N1CCCNCC1)C12CCC(CC1)C2
| 265.401
| 75.6554
| 1.0565
| 3
| 1
|
CC1(C)CSC[C@H](N[C@H]2CCCN(CCO)C2)C1
| 384,568,768
|
LIWRKMXSRMKZEC-QWHCGFSZSA-N
| 272.458
| 1.564
| 0
| 10
|
CDAE
| null |
CC1(C)CSC[C@H](N[C@H]2CCCN(CCO)C2)C1
| true
|
CCCC1CCCC(CC2CCCC(C)(C)C2)C1
|
C1CNCC(NC2CCCSC2)C1
| 272.458
| 79.1945
| 1.5644
| 4
| 2
|
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