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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CNC[C@H](O)CCCN1C[C@H](COC)C2(CCCC2)C1
| 2,175,258,293
|
XGNXTHWNYCGXAW-HUUCEWRRSA-N
| 284.444
| 1.486
| 0
| 10
|
CDAE
| null |
CNC[C@H](O)CCCN1C[C@H](COC)C2(CCCC2)C1
| true
|
CCCC(C)CCCC1CC(CCC)C2(CCCC2)C1
|
C1CCC2(C1)CCNC2
| 284.444
| 81.8745
| 1.4855
| 4
| 2
|
C[C@H](CC1CNC1)NC(=O)c1ccc2c(c1)COCC2
| 2,152,738,812
|
OWXFKTHHZWSYSZ-LLVKDONJSA-N
| 274.364
| 1.487
| 0
| 10
|
CDAE
| null |
C[C@H](CC1CNC1)NC(=O)c1ccc2c(c1)COCC2
| true
|
CC(CC1CCC1)CC(C)C1CCC2CCCCC2C1
|
O=C(NCCC1CNC1)c1ccc2c(c1)COCC2
| 274.364
| 77.7069
| 1.4871
| 3
| 2
|
CN(C)CCC(C)(C)N[C@]1(C(=O)O)CCC1(C)C
| 2,322,385,660
|
BLMRXFSLGVGYLD-AWEZNQCLSA-N
| 256.39
| 1.95
| 0
| 10
|
CDAE
| null |
CN(C)CCC(C)(C)N[C@]1(C(=O)O)CCC1(C)C
| true
|
CC(C)CCC(C)(C)CC1(C(C)C)CCC1(C)C
|
C1CCC1
| 256.39
| 73.7675
| 1.9497
| 3
| 2
|
CC[C@@](C)(NC(=O)NC1CCSCC1)C(=N)NO
| 2,254,151,811
|
WJSNWBBALKTFGP-LLVKDONJSA-N
| 274.39
| 1.306
| 0
| 10
|
CDAE
| null |
CC[C@@](C)(NC(=O)NC1CCSCC1)C(=N)NO
| true
|
CCC(C)C(C)(CC)CC(C)CC1CCCCC1
|
C1CCSCC1
| 274.39
| 73.3593
| 1.30597
| 4
| 5
|
COC[C@@]1(C(=O)N2CCc3ccccc3CC2)CCOC1
| 567,557,865
|
GOPBAZGVJCWKEU-KRWDZBQOSA-N
| 289.375
| 1.667
| 0
| 10
|
CDAE
| null |
COC[C@@]1(C(=O)N2CCc3ccccc3CC2)CCOC1
| true
|
CCCC1(C(C)C2CCC3CCCCC3CC2)CCCC1
|
O=C(C1CCOC1)N1CCc2ccccc2CC1
| 289.375
| 80.175
| 1.6669
| 3
| 0
|
CCC[C@H](N)[C@H](CO)N(C)[C@H]1C[C@@H]2C[C@H]1[C@H]1C[C@@H]21
| 2,309,568,009
|
HGKDBLUMCCHDCZ-OMYYISACSA-N
| 252.402
| 1.451
| 0
| 10
|
CDAE
| null |
CCC[C@H](N)[C@H](CO)N(C)[C@H]1C[C@@H]2C[C@H]1[C@H]1C[C@@H]21
| true
|
CCCC(C)C(CC)C(C)C1CC2CC1C1CC21
|
C1CC2CC1C1CC21
| 252.402
| 73.1192
| 1.451
| 3
| 2
|
Cc1cccc(C(=O)N[C@@H]2[C@@H]3CNC[C@@H]32)c1Cl
| 2,010,998,746
|
RADMKJHEIZEMAL-PEGIJTEDSA-N
| 250.729
| 1.596
| 0
| 10
|
CDAE
| null |
Cc1cccc(C(=O)N[C@@H]2[C@@H]3CNC[C@@H]32)c1Cl
| true
|
CC1CCCC(C(C)CC2C3CCCC32)C1C
|
O=C(NC1C2CNCC21)c1ccccc1
| 250.729
| 67.2929
| 1.59602
| 2
| 2
|
O=C(CC[C@@H]1CCOC1)NCc1ccc2cncn2c1
| 297,430,695
|
ZPEGVTFRODFMAB-GFCCVEGCSA-N
| 273.336
| 1.767
| 0
| 10
|
CDAE
| null |
O=C(CC[C@@H]1CCOC1)NCc1ccc2cncn2c1
| true
|
CC(CCC1CCCC1)CCC1CCC2CCCC2C1
|
O=C(CCC1CCOC1)NCc1ccc2cncn2c1
| 273.336
| 75.1987
| 1.7672
| 4
| 1
|
CN(C)[C@@H]1CC[C@H]1Nc1nc(Br)cnc1N
| 1,895,997,825
|
HXJCTFAERYUERO-RNFRBKRXSA-N
| 286.177
| 1.326
| 0
| 10
|
CDAE
| null |
CN(C)[C@@H]1CC[C@H]1Nc1nc(Br)cnc1N
| true
|
CC1CCC(C)C(CC2CCC2C(C)C)C1
|
c1cnc(NC2CCC2)cn1
| 286.177
| 68.2641
| 1.3258
| 5
| 2
|
Clc1ccnc(CN2CC[C@@H]3OCCO[C@@H]3C2)c1
| 2,034,314,257
|
BELXXKULZAPPAE-QWHCGFSZSA-N
| 268.744
| 1.725
| 0
| 10
|
CDAE
| null |
Clc1ccnc(CN2CC[C@@H]3OCCO[C@@H]3C2)c1
| true
|
CC1CCCC(CC2CCC3CCCCC3C2)C1
|
c1ccc(CN2CCC3OCCOC3C2)nc1
| 268.744
| 68.621
| 1.7247
| 4
| 0
|
COCC1CC2(CCN2[C@H](CC(=O)O)C(F)(F)F)C1
| 2,104,439,141
|
QGTJYUTXZFBANX-INWMGODYSA-N
| 281.274
| 1.893
| 0
| 10
|
CDAE
| null |
COCC1CC2(CCN2[C@H](CC(=O)O)C(F)(F)F)C1
| true
|
CCCC1CC2(CCC2C(CC(C)C)C(C)(C)C)C1
|
C1CC2(C1)CCN2
| 281.274
| 60.7498
| 1.8929
| 3
| 1
|
O=C(O)C[C@@H](N[C@@H]1C[C@H]2[C@H]3CC[C@@H](O3)[C@@H]12)C(F)F
| 2,310,706,733
|
BBUUGACKYFJMFB-YRMXFSIDSA-N
| 261.268
| 1.25
| 0
| 10
|
CDAE
| null |
O=C(O)C[C@@H](N[C@@H]1C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1)C(F)F
| false
|
CC(C)CC(CC1CC2C3CCC(C3)C12)C(C)C
|
C1CC2OC1C1CCC21
| 261.268
| 58.4605
| 1.2503
| 3
| 2
|
CC1(C)C[C@@H]2C(=O)N(c3cccc(N)c3)C(=O)N2C1
| 1,912,415,192
|
KFTOWQVMGYAFHI-LLVKDONJSA-N
| 259.309
| 1.836
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@@H]2C(=O)N(c3cccc(N)c3)C(=O)N2C1
| true
|
CC1CCCC(C2C(C)C3CC(C)(C)CC3C2C)C1
|
O=C1C2CCCN2C(=O)N1c1ccccc1
| 259.309
| 72.6284
| 1.8359
| 3
| 1
|
CC1(C)C[C@H](c2noc([C@@H](N)[C@@H](O)C(F)(F)F)n2)CO1
| 2,280,099,516
|
BYANSPTZQMBORK-LYFYHCNISA-N
| 295.261
| 1.275
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@H](c2noc([C@@H](N)[C@@H](O)C(F)(F)F)n2)CO1
| true
|
CC(C1CCC(C2CCC(C)(C)C2)C1)C(C)C(C)(C)C
|
c1nc(C2CCOC2)no1
| 295.261
| 60.6772
| 1.2751
| 6
| 2
|
Cc1cc(N[C@@H]2CONC2=O)c([N+](=O)[O-])cc1C
| 393,755,887
|
SOPBKODTLZDJTD-SECBINFHSA-N
| 251.242
| 1.054
| 0
| 10
|
CDAE
| null |
Cc1cc(N[C@@H]2CONC2=O)c([N+](=O)[O-])cc1C
| true
|
CC(C)C1CC(C)C(C)CC1CC1CCCC1C
|
O=C1NOCC1Nc1ccccc1
| 251.242
| 64.0758
| 1.05354
| 5
| 2
|
COCC1CC(N[C@@]2(C)CCO[C@H]2C)(C(=O)O)C1
| 2,326,441,726
|
WJRRLGIINGHHPK-FDVDFKCBSA-N
| 257.33
| 1.023
| 0
| 10
|
CDAE
| null |
COCC1CC(N[C@@]2(C)CCO[C@H]2C)(C(=O)O)C1
| true
|
CCCC1CC(CC2(C)CCCC2C)(C(C)C)C1
|
C1CC(NC2CCOC2)C1
| 257.33
| 66.5385
| 1.0233
| 4
| 2
|
CC1(C)CC[C@H](Cn2c(O)nc(Cl)c(F)c2=O)OC1
| 711,292,690
|
DADMGLDEYSRASU-SSDOTTSWSA-N
| 290.722
| 1.947
| 0
| 10
|
CDAE
| null |
CC1(C)CC[C@H](Cn2c(O)nc(Cl)c(F)c2=O)OC1
| true
|
CC1CC(C)C(CC2CCC(C)(C)CC2)C(C)C1C
|
O=c1ccncn1CC1CCCCO1
| 290.722
| 67.8848
| 1.9466
| 5
| 1
|
CN(C)[C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1
| 95,532,509
|
SGYMQGQNRFXNLH-LLVKDONJSA-N
| 260.259
| 1.968
| 0
| 10
|
CDAE
| null |
CN(C)[C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1
| true
|
CC(C)C(C)(C(C)C)C1CCCC(C(C)(C)C)C1
|
c1ccccc1
| 260.259
| 61.6774
| 1.9675
| 2
| 1
|
Cc1nnc([C@@]2(OCCN)CC[C@H](C)SC2)n1C
| 2,262,692,691
|
XZJYCIXUKJRGNJ-JOYOIKCWSA-N
| 270.402
| 1.21
| 0
| 10
|
CDAE
| null |
Cc1nnc([C@@]2(OCCN)CC[C@H](C)SC2)n1C
| true
|
CCCCC1(C2CCC(C)C2C)CCC(C)CC1
|
c1nnc(C2CCCSC2)[nH]1
| 270.402
| 73.5784
| 1.20962
| 6
| 1
|
O=C(CC1CC(F)C1)N1CCC[C@H](C2CNC2)C1
| 2,033,335,276
|
DTBFKTOLYCOOLZ-AKJDGMEZSA-N
| 254.349
| 1.583
| 0
| 10
|
CDAE
| null |
O=C(CC1CC(F)C1)N1CCC[C@H](C2CNC2)C1
| true
|
CC1CC(CC(C)C2CCCC(C3CCC3)C2)C1
|
O=C(CC1CCC1)N1CCCC(C2CNC2)C1
| 254.349
| 67.9007
| 1.5826
| 2
| 1
|
C[C@@H]1c2cccn2CCN1[C@H]1CN[C@@]2(CCOC2)C1
| 2,114,534,449
|
CBHGNEDNILFVQJ-NFAWXSAZSA-N
| 261.369
| 1.386
| 0
| 10
|
CDAE
| null |
C[C@@H]1c2cccn2CCN1[C@H]1CN[C@@]2(CCOC2)C1
| true
|
CC1C2CCCC2CCC1C1CCC2(CCCC2)C1
|
c1cc2n(c1)CCN(C1CNC3(CCOC3)C1)C2
| 261.369
| 74.1277
| 1.3857
| 4
| 1
|
COC[C@]1(C)C[C@@H]1[C@H](O)c1ncn(CC2CC2)n1
| 2,257,063,159
|
XUMOEGDBWLHFLD-MDZLAQPJSA-N
| 251.33
| 1.394
| 0
| 10
|
CDAE
| null |
COC[C@]1(C)C[C@@H]1[C@H](O)c1ncn(CC2CC2)n1
| true
|
CCCC1(C)CC1C(C)C1CCC(CC2CC2)C1
|
c1nc(CC2CC2)nn1CC1CC1
| 251.33
| 65.7958
| 1.3941
| 5
| 1
|
CCCN(CCNC(=O)C[C@H]1CCCO1)C(=O)[C@H]1C[C@@H]1C
| 1,431,788,523
|
PALOEXYCNPRRHN-MJBXVCDLSA-N
| 296.411
| 1.566
| 0
| 10
|
CDAE
| null |
CCCN(CCNC(=O)C[C@H]1CCCO1)C(=O)[C@H]1C[C@@H]1C
| true
|
CCCC(CCCC(C)CC1CCCC1)C(C)C1CC1C
|
O=C(CC1CCCO1)NCCNC(=O)C1CC1
| 296.411
| 80.7427
| 1.5663
| 3
| 1
|
COc1nccc(Cl)c1C[C@@]1(O)CCCNC1
| 1,952,782,893
|
XNSACBQHXDBAOL-LBPRGKRZSA-N
| 256.733
| 1.401
| 0
| 10
|
CDAE
| null |
COc1nccc(Cl)c1C[C@@]1(O)CCCNC1
| true
|
CCC1CCCC(C)C1CC1(C)CCCCC1
|
c1cncc(CC2CCCNC2)c1
| 256.733
| 66.5565
| 1.4006
| 4
| 2
|
O[C@@H]1c2ccccc2C[C@@H]1N1CCOC[C@H]1C(F)(F)F
| 2,150,387,353
|
RGGGYNBDUUABTO-RWMBFGLXSA-N
| 287.281
| 1.908
| 0
| 10
|
CDAE
| null |
O[C@@H]1c2ccccc2C[C@@H]1N1CCOC[C@H]1C(F)(F)F
| true
|
CC1C2CCCCC2CC1C1CCCCC1C(C)(C)C
|
c1ccc2c(c1)CC(N1CCOCC1)C2
| 287.281
| 66.2618
| 1.9078
| 3
| 1
|
CN[C@@](CC1CC1)(Cn1cnc(C2CCC2)n1)C(=O)O
| 2,207,948,006
|
VHHMFHUTXSZPIZ-AWEZNQCLSA-N
| 278.356
| 1.389
| 0
| 10
|
CDAE
| null |
CN[C@@](CC1CC1)(Cn1cnc(C2CCC2)n1)C(=O)O
| true
|
CCC(CC1CC1)(CC1CCC(C2CCC2)C1)C(C)C
|
c1nc(C2CCC2)nn1CCCC1CC1
| 278.356
| 73.3815
| 1.3885
| 5
| 2
|
Cc1cc(C(F)(F)F)nnc1[C@@](C)(N)c1cn(C)cn1
| 2,233,060,938
|
BYUSLMSWOQLHLM-NSHDSACASA-N
| 285.273
| 1.76
| 0
| 10
|
CDAE
| null |
Cc1cc(C(F)(F)F)nnc1[C@@](C)(N)c1cn(C)cn1
| true
|
CC1CCC(C(C)(C)C2CCC(C(C)(C)C)CC2C)C1
|
c1cnnc(Cc2c[nH]cn2)c1
| 285.273
| 65.6204
| 1.75952
| 5
| 1
|
CC1(C)C[C@H](C(=O)O)N(C[C@@H]2CC[C@@H]3C[C@H]2CO3)C1
| 2,334,124,522
|
AHWTVYIAHDAQLH-WUHRBBMRSA-N
| 267.369
| 1.987
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@H](C(=O)O)N(C[C@@H]2CC[C@@H]3C[C@H]2CO3)C1
| true
|
CC(C)C1CC(C)(C)CC1CC1CCC2CCC1C2
|
C1CCN(CC2CCC3CC2CO3)C1
| 267.369
| 71.9658
| 1.9866
| 3
| 1
|
OC[C@H]1CCNCC[C@@H]1Nc1cccc2c1CCO2
| 2,229,742,123
|
PPHNPEOYLRGONW-YPMHNXCESA-N
| 262.353
| 1.394
| 0
| 10
|
CDAE
| null |
OC[C@H]1CCNCC[C@@H]1Nc1cccc2c1CCO2
| true
|
CCC1CCCCCC1CC1CCCC2CCCC21
|
c1cc(NC2CCCNCC2)c2c(c1)OCC2
| 262.353
| 75.7312
| 1.3939
| 4
| 3
|
COC(=O)[C@@]1(CC2CCC2)CCS(=O)(=O)C[C@H]1F
| 218,758,940
|
PUUWIUJREKSNPO-ZYHUDNBSSA-N
| 278.345
| 1.493
| 0
| 10
|
CDAE
| null |
COC(=O)[C@@]1(CC2CCC2)CCS(=O)(=O)C[C@H]1F
| true
|
CCC(C)C1(CC2CCC2)CCC(C)(C)CC1C
|
O=S1(=O)CCC(CC2CCC2)CC1
| 278.345
| 64.5738
| 1.4926
| 4
| 0
|
CN[C@H](C[C@@H]1C[C@@H]1C1CCC1)[C@]1(O)CCOC[C@H]1OC
| 2,199,919,318
|
JIXNDEZAOQRABY-UYJHQMFVSA-N
| 283.412
| 1.567
| 0
| 10
|
CDAE
| null |
CN[C@H](C[C@@H]1C[C@@H]1C1CCC1)[C@]1(O)CCOC[C@H]1OC
| true
|
CCC1CCCCC1(C)C(CC)CC1CC1C1CCC1
|
C1CC(C2CC2CCC2CCOCC2)C1
| 283.412
| 77.5855
| 1.5671
| 4
| 2
|
CCN[C@H]1CCCCC[C@@H]1N(C)Cc1cn(C)nn1
| 689,222,874
|
ASUXDMPVVXATJB-KBPBESRZSA-N
| 265.405
| 1.558
| 0
| 10
|
CDAE
| null |
CCN[C@H]1CCCCC[C@@H]1N(C)Cc1cn(C)nn1
| true
|
CCCC1CCCCCC1C(C)CC1CCC(C)C1
|
c1[nH]nnc1CNC1CCCCCC1
| 265.405
| 76.8077
| 1.5577
| 5
| 1
|
Cc1nsc(C(=O)N(CC(F)F)C[C@@H](C)O)c1N
| 2,063,022,269
|
SONZTNSASUIHNU-RXMQYKEDSA-N
| 279.312
| 1.122
| 0
| 10
|
CDAE
| null |
Cc1nsc(C(=O)N(CC(F)F)C[C@@H](C)O)c1N
| true
|
CC(C)CC(CC(C)C)C(C)C1CCC(C)C1C
|
c1cnsc1
| 279.312
| 64.8517
| 1.12182
| 5
| 2
|
C[C@@H]1C[C@H](N(C)[C@@H]2C[C@H]3CC[C@H]2CN3)CCN1C
| 2,071,549,645
|
PSNZHULUVSDTNE-XLWJZTARSA-N
| 251.418
| 1.541
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](N(C)[C@@H]2C[C@H]3CC[C@H]2CN3)CCN1C
| true
|
CC1CCC(C(C)C2CC3CCC2CC3)CC1C
|
C1CC(NC2CC3CCC2CN3)CCN1
| 251.418
| 75.7967
| 1.5414
| 3
| 1
|
Cc1nc(-c2cccc(NC(=O)c3nccnc3N)c2)no1
| 371,035,335
|
DZIHMTVJOHDAQY-UHFFFAOYSA-N
| 296.29
| 1.67
| 0
| 10
|
CDAE
| null |
Cc1nc(-c2cccc(NC(=O)c3nccnc3N)c2)no1
| true
|
CC1CCC(C2CCCC(CC(C)C3CCCCC3C)C2)C1
|
O=C(Nc1cccc(-c2ncon2)c1)c1cnccn1
| 296.29
| 78.8686
| 1.66952
| 7
| 2
|
CO[C@@H]1C[C@]2(C(=O)N(CC(=O)O)c3ccccc3)C[C@@H]12
| 2,157,508,210
|
ZXHBZHOISIEZGF-YWPYICTPSA-N
| 275.304
| 1.529
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@]2(C(=O)N(CC(=O)O)c3ccccc3)C[C@@H]12
| true
|
CCC1CC2(C(C)C(CC(C)C)C3CCCCC3)CC12
|
O=C(Nc1ccccc1)C12CCC1C2
| 275.304
| 72.3848
| 1.5292
| 3
| 1
|
COCC[C@@H](C)[C@H](NN)c1cnc(C(F)(F)F)o1
| 2,320,622,489
|
ARKOYSDXMCRDNS-SVRRBLITSA-N
| 267.251
| 1.87
| 0
| 10
|
CDAE
| null |
COCC[C@@H](C)[C@H](NN)c1cnc(C(F)(F)F)o1
| true
|
CCCCC(C)C(CC)C1CCC(C(C)(C)C)C1
|
c1cocn1
| 267.251
| 57.2261
| 1.8704
| 5
| 2
|
CC1(C)C[C@@H](CN[C@]2(C(=O)O)C[C@@]3(C)CCO[C@H]32)O1
| 2,349,330,308
|
FVXWEJQNJNXIDZ-GZZJDILISA-N
| 269.341
| 1.166
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@@H](CN[C@]2(C(=O)O)C[C@@]3(C)CCO[C@H]32)O1
| true
|
CC(C)C1(CCC2CC(C)(C)C2)CC2(C)CCCC21
|
C1CC(CNC2CC3CCOC32)O1
| 269.341
| 69.0195
| 1.1658
| 4
| 2
|
CCNCc1sc(N2CC(=O)N[C@@H](C)C2)nc1Cl
| 2,037,792,001
|
ZNJVKSPFNOGAIG-ZETCQYMHSA-N
| 288.804
| 1.231
| 0
| 10
|
CDAE
| null |
CCNCc1sc(N2CC(=O)N[C@@H](C)C2)nc1Cl
| true
|
CCCCC1CC(C2CC(C)CC(C)C2)CC1C
|
O=C1CN(c2nccs2)CCN1
| 288.804
| 74.3224
| 1.2307
| 5
| 2
|
CO[C@H]1CCN(c2ncc3c(c2CO)CCC3)[C@H]1C
| 2,337,573,060
|
NNQNCUSERZZGBF-HZMBPMFUSA-N
| 262.353
| 1.676
| 0
| 10
|
CDAE
| null |
CO[C@H]1CCN(c2ncc3c(c2CO)CCC3)[C@H]1C
| true
|
CCC1CCC(C2CCC3CCCC3C2CC)C1C
|
c1nc(N2CCCC2)cc2c1CCC2
| 262.353
| 74.4068
| 1.6762
| 4
| 1
|
O=C(CN1CCC2(C1)OCCO2)C1CCCCC1
| 1,960,186,061
|
SMJKAZIXYREWBS-UHFFFAOYSA-N
| 253.342
| 1.585
| 0
| 10
|
CDAE
| null |
O=C(CN1CCC2(C1)OCCO2)C1CCCCC1
| true
|
CC(CC1CCC2(CCCC2)C1)C1CCCCC1
|
O=C(CN1CCC2(C1)OCCO2)C1CCCCC1
| 253.342
| 67.274
| 1.5846
| 4
| 0
|
C[C@@]1(NC(=O)[C@@H]2CCCN2C2CNC2)CC=CCC1
| 2,271,807,946
|
FFWDFFCXEGURNP-DZGCQCFKSA-N
| 263.385
| 1.038
| 0
| 10
|
CDAE
| null |
C[C@@]1(NC(=O)[C@@H]2CCCN2C2CNC2)CC=CCC1
| true
|
CC(CC1(C)CCCCC1)C1CCCC1C1CCC1
|
O=C(NC1CC=CCC1)C1CCCN1C1CNC1
| 263.385
| 75.9244
| 1.0376
| 3
| 2
|
CCc1ccc(CN(C)[C@@](C)(CCCN)C(=O)O)o1
| 2,347,748,310
|
BDZQLXCJSASTOQ-AWEZNQCLSA-N
| 268.357
| 1.856
| 0
| 10
|
CDAE
| null |
CCc1ccc(CN(C)[C@@](C)(CCCN)C(=O)O)o1
| true
|
CCCCC(C)(C(C)C)C(C)CC1CCC(CC)C1
|
c1ccoc1
| 268.357
| 73.8822
| 1.856
| 4
| 2
|
Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)[C@H]1CCC(=O)C1
| 576,229,143
|
MPWFTVIQUDMLLA-SKDRFNHKSA-N
| 277.368
| 1.453
| 0
| 10
|
CDAE
| null |
Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)[C@H]1CCC(=O)C1
| true
|
CC1CCC(C(C)CC(C)CC2C(C)CC(C)C2C)C1
|
O=C1CCC(C(=O)NCCc2cn[nH]c2)C1
| 277.368
| 76.3387
| 1.45334
| 4
| 1
|
O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CC[C@H]([C@H]2CCOC2)C1
| 426,759,379
|
MQAXQHGMEFNKEN-QSLWVIQJSA-N
| 264.369
| 1.853
| 0
| 10
|
CDAE
| null |
O=C(N[C@H]1[C@@H]2CCC[C@@H]21)N1CC[C@H]([C@H]2CCOC2)C1
| false
|
CC(CC1C2CCCC21)C1CCC(C2CCCC2)C1
|
O=C(NC1C2CCCC21)N1CCC(C2CCOC2)C1
| 264.369
| 71.7567
| 1.8529
| 2
| 1
|
COC1CCC(OCCCN)(c2ccnn2C)CC1
| 2,276,447,886
|
JNSCUMOLNHEGGD-UHFFFAOYSA-N
| 267.373
| 1.57
| 0
| 10
|
CDAE
| null |
COC1CCC(OCCCN)(c2ccnn2C)CC1
| true
|
CCCCCC1(C2CCCC2C)CCC(CC)CC1
|
c1cc(C2CCCCC2)[nH]n1
| 267.373
| 73.7744
| 1.5698
| 5
| 1
|
C[C@H]1N(S(=O)(=O)c2cc(CN)co2)CCC1(F)F
| 2,052,037,307
|
WOBXOEVMAANTLA-SSDOTTSWSA-N
| 280.296
| 1.157
| 0
| 10
|
CDAE
| null |
C[C@H]1N(S(=O)(=O)c2cc(CN)co2)CCC1(F)F
| true
|
CCC1CCC(C(C)(C)C2CCC(C)(C)C2C)C1
|
O=S(=O)(c1ccco1)N1CCCC1
| 280.296
| 59.5172
| 1.1565
| 4
| 1
|
Cc1csc(CNC(=O)NC[C@H](O)c2ccnn2C)c1
| 922,706,119
|
VENJLGBMWSOOHF-LBPRGKRZSA-N
| 294.38
| 1.323
| 0
| 10
|
CDAE
| null |
Cc1csc(CNC(=O)NC[C@H](O)c2ccnn2C)c1
| true
|
CC(CCC1CCC(C)C1)CCC(C)C1CCCC1C
|
O=C(NCCc1ccn[nH]1)NCc1cccs1
| 294.38
| 77.4622
| 1.32282
| 5
| 3
|
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@H]2C(C(F)F)[C@@H]2C1
| 1,877,076,824
|
TWVYRNLIVAVWQH-PVPNSNEASA-N
| 270.323
| 1.329
| 0
| 10
|
CDAE
| null |
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@H]2C(C(F)F)[C@@H]2C1
| true
|
CC(C)C1C2CC(C(C)C3C4CCC(C4)C3C)CC21
|
O=C(C1CC2CCC1C2)N1CC2CC2C1
| 270.323
| 65.3504
| 1.3293
| 2
| 1
|
CC(=O)[C@]1(C)CCN1S(=O)(=O)c1cc(C)ccc1F
| 1,974,013,448
|
XHICATANMWOLIC-ZDUSSCGKSA-N
| 285.34
| 1.876
| 0
| 10
|
CDAE
| null |
CC(=O)[C@]1(C)CCN1S(=O)(=O)c1cc(C)ccc1F
| true
|
CC1CCC(C)C(C(C)(C)C2CCC2(C)C(C)C)C1
|
O=S(=O)(c1ccccc1)N1CCC1
| 285.34
| 68.7318
| 1.87622
| 3
| 0
|
CC/C=C/CCNCCN(C)C(=O)[C@H]1CC(=O)N(CC)C1
| 1,691,336,019
|
BWXMZSNTRUKMLT-UZYOAWRESA-N
| 295.427
| 1.259
| 0
| 10
|
CDAE
| null |
CC/C=C/CCNCCN(C)C(=O)[C@H]1CC(=O)N(CC)C1
| true
|
CCCCCCCCCC(C)C(C)C1CC(C)C(CC)C1
|
O=C1CCCN1
| 295.427
| 84.9157
| 1.2591
| 3
| 1
|
Cn1ncc2c(NC[C@H]3CCCCCO3)ncnc21
| 2,096,322,152
|
MDZVKQIEKMYDRG-SNVBAGLBSA-N
| 261.329
| 1.734
| 0
| 10
|
CDAE
| null |
Cn1ncc2c(NC[C@H]3CCCCCO3)ncnc21
| true
|
CC1CCC2C(CCC3CCCCCC3)CCCC12
|
c1nc(NCC2CCCCCO2)c2cn[nH]c2n1
| 261.329
| 73.0017
| 1.7344
| 6
| 1
|
NCc1c(F)cccc1N1C[C@@H]2CCC[C@H](O)[C@H]2C1
| 2,094,537,147
|
AUURHJPBYKFDCM-WBIUFABUSA-N
| 264.344
| 1.882
| 0
| 10
|
CDAE
| null |
NCc1c(F)cccc1N1C[C@@H]2CCC[C@H](O)[C@H]2C1
| true
|
CCC1C(C)CCCC1C1CC2CCCC(C)C2C1
|
c1ccc(N2CC3CCCCC3C2)cc1
| 264.344
| 73.3422
| 1.8816
| 3
| 2
|
COC[C@H]1CC[C@]1(O)C(=O)c1cn(C)nc1C(F)(F)F
| 2,207,417,668
|
MSZQHOFORWUDPL-RDDDGLTNSA-N
| 292.257
| 1.409
| 0
| 10
|
CDAE
| null |
COC[C@H]1CC[C@]1(O)C(=O)c1cn(C)nc1C(F)(F)F
| true
|
CCCC1CCC1(C)C(C)C1CC(C)CC1C(C)(C)C
|
O=C(c1cn[nH]c1)C1CCC1
| 292.257
| 62.0903
| 1.4091
| 5
| 1
|
CC(C)[C@H](CN)NC(=O)c1cncc(Br)c1
| 83,567,967
|
JWZPUWDAKOFPSE-JTQLQIEISA-N
| 286.173
| 1.557
| 0
| 10
|
CDAE
| null |
CC(C)[C@H](CN)NC(=O)c1cncc(Br)c1
| true
|
CCC(CC(C)C1CCCC(C)C1)C(C)C
|
c1ccncc1
| 286.173
| 67.0836
| 1.5572
| 3
| 2
|
CO[C@@]1(C)CCCN([C@@](C(=O)O)(C(F)F)C2CC2)C1
| 2,346,270,788
|
YDUNQPMNAMSYMY-QWHCGFSZSA-N
| 277.311
| 1.986
| 0
| 10
|
CDAE
| null |
CO[C@@]1(C)CCCN([C@@](C(=O)O)(C(F)F)C2CC2)C1
| true
|
CCC1(C)CCCC(C(C(C)C)(C(C)C)C2CC2)C1
|
C1CCN(CC2CC2)CC1
| 277.311
| 65.3158
| 1.9858
| 3
| 1
|
CCN(C(=O)c1cc[nH]c(=N)c1Cl)[C@H]1CCN(C)C1
| 2,120,722,692
|
PPZYFUYHBXJVBS-VIFPVBQESA-N
| 282.775
| 1.314
| 0
| 10
|
CDAE
| null |
CCN(C(=O)c1cc[nH]c(=N)c1Cl)[C@H]1CCN(C)C1
| true
|
CCC(C1CCC(C)C1)C(C)C1CCCC(C)C1C
|
N=c1cc(C(=O)NC2CCNC2)cc[nH]1
| 282.775
| 74.2699
| 1.31377
| 3
| 2
|
CC1(C)[C@@H]2CNC[C@H]2CN1c1ccc(Br)nn1
| 701,747,142
|
ZHMRKUHVDDWKKP-DTWKUNHWSA-N
| 297.2
| 1.673
| 0
| 10
|
CDAE
| null |
CC1(C)[C@@H]2CNC[C@H]2CN1c1ccc(Br)nn1
| true
|
CC1CCC(C2CC3CCCC3C2(C)C)CC1
|
c1cnnc(N2CC3CNCC3C2)c1
| 297.2
| 71.0067
| 1.6733
| 4
| 1
|
CC(C)(C)[C@]1(CO)CCN(C(=O)[C@@H]2[C@H](CN)C2(F)F)C1
| 2,160,929,079
|
HBOWRBZXAVSANK-OUJBWJOFSA-N
| 290.354
| 1.084
| 0
| 10
|
CDAE
| null |
CC(C)(C)[C@]1(CO)CCN(C(=O)[C@@H]2[C@H](CN)C2(F)F)C1
| true
|
CCC1C(C(C)C2CCC(CC)(C(C)(C)C)C2)C1(C)C
|
O=C(C1CC1)N1CCCC1
| 290.354
| 71.1522
| 1.0835
| 3
| 2
|
CCO[C@@H](COC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2)C1CC1
| 859,720,150
|
VDZYQHYEYPITJF-RSXIPKFTSA-N
| 266.337
| 1.96
| 0
| 10
|
CDAE
| null |
CCO[C@@H](COC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2)C1CC1
| true
|
CCCC(CCC(C)C1CC2CC(C)C1C2)C1CC1
|
O=C1CC2CC1C(C(=O)OCCC1CC1)C2
| 266.337
| 68.425
| 1.9599
| 4
| 0
|
C[C@H]1CN(C[C@H]2C[C@@H](O)CCN2)C[C@@H](C)C1(F)F
| 2,057,328,143
|
YEVGCZQOKIIIBJ-KXNHARMFSA-N
| 262.344
| 1.322
| 0
| 10
|
CDAE
| null |
C[C@@H]1CN(C[C@H]2C[C@@H](O)CCN2)C[C@H](C)C1(F)F
| false
|
CC1CCCC(CC2CC(C)C(C)(C)C(C)C2)C1
|
C1CCN(CC2CCCCN2)CC1
| 262.344
| 66.7465
| 1.3224
| 3
| 2
|
O=C(CN1CCC[C@H]2C[C@@H]21)NOCc1ccccc1
| 1,923,824,845
|
SEDSFBMQDWRFSN-KBPBESRZSA-N
| 260.337
| 1.719
| 0
| 10
|
CDAE
| null |
O=C(CN1CCC[C@H]2C[C@@H]21)NOCc1ccccc1
| true
|
CC(CCCC1CCCCC1)CC1CCCC2CC12
|
O=C(CN1CCCC2CC21)NOCc1ccccc1
| 260.337
| 72.0757
| 1.7187
| 3
| 1
|
NC(=S)C1(C(=O)N2CC[C@@H]3CC[C@H](O)[C@H]2C3)CCC1
| 2,330,954,709
|
ATQHJYIALJTTHF-AXFHLTTASA-N
| 282.409
| 1.205
| 0
| 10
|
CDAE
| null |
NC(=S)C1(C(=O)N2CC[C@@H]3CC[C@H](O)[C@H]2C3)CCC1
| true
|
CC1CCC2CCC(C(C)C3(C(C)C)CCC3)C1C2
|
O=C(C1CCC1)N1CCC2CCCC1C2
| 282.409
| 76.5352
| 1.2047
| 3
| 2
|
O=C(O)[C@]1(NC[C@@H]2CCCC23CC3)C[C@@H]2NCC[C@@H]21
| 2,349,202,125
|
GRZLSFOUPUOLKW-ASHKBJFXSA-N
| 264.369
| 1.362
| 0
| 10
|
CDAE
| null |
O=C(O)[C@]1(NC[C@@H]2CCCC23CC3)C[C@@H]2NCC[C@@H]21
| true
|
CC(C)C1(CCC2CCCC23CC3)CC2CCCC21
|
C1CC(CNC2CC3NCCC32)C2(C1)CC2
| 264.369
| 71.8922
| 1.3615
| 3
| 3
|
O=C(C[C@@H]1CCN1)N1CCC[C@@H]1C1CCOCC1
| 2,071,885,319
|
KKMDZFJZEFRYIN-QWHCGFSZSA-N
| 252.358
| 1.156
| 0
| 10
|
CDAE
| null |
O=C(C[C@@H]1CCN1)N1CCC[C@@H]1C1CCOCC1
| true
|
CC(CC1CCC1)C1CCCC1C1CCCCC1
|
O=C(CC1CCN1)N1CCCC1C1CCOCC1
| 252.358
| 69.3027
| 1.156
| 3
| 1
|
Cc1nocc1C(=O)NCCNC(=O)C1(F)CCCCC1
| 1,742,681,107
|
WITANTNVQNCZQV-UHFFFAOYSA-N
| 297.33
| 1.501
| 0
| 10
|
CDAE
| null |
Cc1nocc1C(=O)NCCNC(=O)C1(F)CCCCC1
| true
|
CC(CCCCC(C)C1(C)CCCCC1)C1CCCC1C
|
O=C(NCCNC(=O)C1CCCCC1)c1cnoc1
| 297.33
| 73.5069
| 1.50142
| 4
| 2
|
COCc1cncc(C(=O)N(CC2CCOCC2)OC)c1
| 801,596,980
|
WJSFKKXTMYULLE-UHFFFAOYSA-N
| 294.351
| 1.658
| 0
| 10
|
CDAE
| null |
COCc1cncc(C(=O)N(CC2CCOCC2)OC)c1
| true
|
CCCC1CCCC(C(C)C(CC)CC2CCCCC2)C1
|
O=C(NCC1CCOCC1)c1cccnc1
| 294.351
| 76.5385
| 1.6582
| 5
| 0
|
CC[C@]1(C)CN(C(=O)c2[nH]c(=N)ccc2Cl)CCO1
| 2,096,415,836
|
MZVFZODVWHBCJU-CYBMUJFWSA-N
| 283.759
| 1.789
| 0
| 10
|
CDAE
| null |
CC[C@]1(C)CN(C(=O)c2[nH]c(=N)ccc2Cl)CCO1
| true
|
CCC1(C)CCCC(C(C)C2CC(C)CCC2C)C1
|
N=c1cccc(C(=O)N2CCOCC2)[nH]1
| 283.759
| 72.2089
| 1.78867
| 3
| 2
|
CCCn1ccc([C@H](O)[C@@H](N)C[C@H]2CCCOCC2)n1
| 2,206,923,338
|
MOGGFZREXUOJMF-KCQAQPDRSA-N
| 281.4
| 1.861
| 0
| 10
|
CDAE
| null |
CCCn1ccc([C@H](O)[C@@H](N)C[C@H]2CCCOCC2)n1
| true
|
CCCC1CCC(C(C)C(C)CC2CCCCCC2)C1
|
c1cc(CCCC2CCCOCC2)n[nH]1
| 281.4
| 78.2302
| 1.8606
| 5
| 2
|
CCCNC[C@H](O)CNC(=O)[C@H](C)c1ccccc1F
| 1,667,905,851
|
ZGAGQYLXHYTYNV-NEPJUHHUSA-N
| 282.359
| 1.406
| 0
| 10
|
CDAE
| null |
CCCNC[C@H](O)CNC(=O)[C@H](C)c1ccccc1F
| true
|
CCCCCC(C)CCC(C)C(C)C1CCCCC1C
|
c1ccccc1
| 282.359
| 76.9922
| 1.4059
| 3
| 3
|
COc1cc(C(=O)NCC[C@@H]2C[C@H]2C2CC2)nn1C
| 927,409,168
|
SUFZZFNPHAIRPZ-MNOVXSKESA-N
| 263.341
| 1.595
| 0
| 10
|
CDAE
| null |
COc1cc(C(=O)NCC[C@@H]2C[C@H]2C2CC2)nn1C
| true
|
CCC1CC(C(C)CCCC2CC2C2CC2)CC1C
|
O=C(NCCC1CC1C1CC1)c1cc[nH]n1
| 263.341
| 71.0312
| 1.5947
| 4
| 1
|
COc1ccc(C(=O)O)c(N(C)[C@H]2CCCN(C)C2)n1
| 2,239,850,876
|
DNHNUFILVOZWAZ-JTQLQIEISA-N
| 279.34
| 1.319
| 0
| 10
|
CDAE
| null |
COc1ccc(C(=O)O)c(N(C)[C@H]2CCCN(C)C2)n1
| true
|
CCC1CCC(C(C)C)C(C(C)C2CCCC(C)C2)C1
|
c1ccc(NC2CCCNC2)nc1
| 279.34
| 76.6703
| 1.3188
| 5
| 1
|
CC[C@@H]1CCC[C@H]([C@@H](Cc2nncn2C)NN)C1
| 690,877,930
|
XOPNZKUKHMBBMR-GRYCIOLGSA-N
| 251.378
| 1.406
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CCC[C@H]([C@@H](Cc2nncn2C)NN)C1
| true
|
CCC1CCCC(C(CC)CC2CCCC2C)C1
|
c1nnc(CCC2CCCCC2)[nH]1
| 251.378
| 71.5571
| 1.4059
| 5
| 2
|
N[C@@]1(C(=O)N[C@H]2C=CCCC2)C[C@@H]2OCCC[C@@H]21
| 2,313,256,326
|
QTWIJXDIOQCVNS-MNXVOIDGSA-N
| 250.342
| 1.108
| 0
| 10
|
CDAE
| null |
N[C@@]1(C(=O)N[C@H]2C=CCCC2)C[C@@H]2OCCC[C@@H]21
| true
|
CC(CC1CCCCC1)C1(C)CC2CCCCC21
|
O=C(NC1C=CCCC1)C1CC2OCCCC21
| 250.342
| 68.9211
| 1.1077
| 3
| 2
|
Cc1cnsc1[C@@H](O)CCCCS(C)(=O)=O
| 1,981,009,471
|
CNOKSZXPPAMWOZ-VIFPVBQESA-N
| 263.384
| 1.7
| 0
| 10
|
CDAE
| null |
Cc1cnsc1[C@@H](O)CCCCS(C)(=O)=O
| true
|
CC(CCCCC(C)(C)C)C1CCCC1C
|
c1cnsc1
| 263.384
| 65.3726
| 1.69982
| 5
| 1
|
CO[C@H]1C[C@H](N2CCCC23CCC(O)CC3)C[C@H]1OC
| 2,202,042,047
|
ABMZLPBTVTWPEU-CCVYVMJOSA-N
| 283.412
| 1.948
| 0
| 10
|
CDAE
| null |
CO[C@H]1C[C@H](N2CCCC23CCC(O)CC3)C[C@H]1OC
| true
|
CCC1CC(C2CCCC23CCC(C)CC3)CC1CC
|
C1CCC2(CC1)CCCN2C1CCCC1
| 283.412
| 77.7618
| 1.9483
| 4
| 1
|
CCN[C@H](C[C@H]1CCOC1)C1(O)CC2(CSC2)C1
| 2,328,142,118
|
RTXXJAMZMGUJNR-VXGBXAGGSA-N
| 271.426
| 1.649
| 0
| 10
|
CDAE
| null |
CCN[C@H](C[C@H]1CCOC1)C1(O)CC2(CSC2)C1
| true
|
CCCC(CC1CCCC1)C1(C)CC2(CCC2)C1
|
C1CC(CCC2CC3(CSC3)C2)CO1
| 271.426
| 74.9495
| 1.6492
| 4
| 2
|
CC1(C)C[C@H](Nc2ccc(N)cc2C(=O)O)CCN1
| 1,876,462,082
|
PVGKJAJZBLLGDB-SNVBAGLBSA-N
| 263.341
| 1.91
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@H](Nc2ccc(N)cc2C(=O)O)CCN1
| true
|
CC1CCC(CC2CCCC(C)(C)C2)C(C(C)C)C1
|
c1ccc(NC2CCNCC2)cc1
| 263.341
| 76.5401
| 1.9095
| 4
| 4
|
CCN[C@H]1CCC[C@@H]1Oc1ccc(N)c(OC)n1
| 2,217,625,406
|
XQVLCXULWVBWBQ-QWRGUYRKSA-N
| 251.33
| 1.582
| 0
| 10
|
CDAE
| null |
CCN[C@H]1CCC[C@@H]1Oc1ccc(N)c(OC)n1
| true
|
CCCC1CCCC1CC1CCC(C)C(CC)C1
|
c1ccc(OC2CCCC2)nc1
| 251.33
| 70.9331
| 1.5818
| 5
| 2
|
COc1ncc(CNC[C@H]2C(F)(F)C23CC3)cn1
| 2,255,346,362
|
HSWKYQHXXICAHR-SECBINFHSA-N
| 255.268
| 1.62
| 0
| 10
|
CDAE
| null |
COc1ncc(CNC[C@H]2C(F)(F)C23CC3)cn1
| true
|
CCC1CCC(CCCC2C(C)(C)C23CC3)CC1
|
c1ncc(CNCC2CC23CC3)cn1
| 255.268
| 60.3947
| 1.6201
| 4
| 1
|
Cc1cnc([C@@H](O)[C@](C)(CN)c2ccccc2)n1C
| 713,389,669
|
HWPFJRSCNYGEMB-UKRRQHHQSA-N
| 259.353
| 1.679
| 0
| 10
|
CDAE
| null |
Cc1cnc([C@@H](O)[C@](C)(CN)c2ccccc2)n1C
| true
|
CCC(C)(C1CCCCC1)C(C)C1CCC(C)C1C
|
c1ccc(CCc2ncc[nH]2)cc1
| 259.353
| 75.7532
| 1.67852
| 4
| 2
|
CCCc1nsc([C@@H](NC)[C@@](C)(O)C2CC2)n1
| 1,999,712,844
|
DQTZPJXXAXDMGI-PWSUYJOCSA-N
| 255.387
| 1.912
| 0
| 10
|
CDAE
| null |
CCCc1nsc([C@@H](NC)[C@@](C)(O)C2CC2)n1
| true
|
CCCC1CCC(C(CC)C(C)(C)C2CC2)C1
|
c1nsc(CCC2CC2)n1
| 255.387
| 69.0525
| 1.9121
| 5
| 2
|
CCCCC[C@H](NC)[C@@H](O)c1cn(CCC)nn1
| 2,031,359,740
|
UQRWRYRTBOTXFO-WCQYABFASA-N
| 254.378
| 1.89
| 0
| 10
|
CDAE
| null |
CCCCC[C@H](NC)[C@@H](O)c1cn(CCC)nn1
| true
|
CCCCCC(CC)C(C)C1CCC(CCC)C1
|
c1c[nH]nn1
| 254.378
| 72.2625
| 1.8898
| 5
| 2
|
O=C(O)CCO[C@@H](c1ccnnc1)C1CCOCC1
| 2,275,336,153
|
GDVDLDAEMDFXSK-CYBMUJFWSA-N
| 266.297
| 1.436
| 0
| 10
|
CDAE
| null |
O=C(O)CCO[C@@H](c1ccnnc1)C1CCOCC1
| true
|
CC(C)CCCC(C1CCCCC1)C1CCCCC1
|
c1cc(CC2CCOCC2)cnn1
| 266.297
| 66.5208
| 1.4356
| 5
| 1
|
NCc1cc(F)cc(CN2CCSC[C@H]2CCO)c1
| 689,818,206
|
FBBVQJODICLWPH-CQSZACIVSA-N
| 284.4
| 1.584
| 0
| 10
|
CDAE
| null |
NCc1cc(F)cc(CN2CCSC[C@H]2CCO)c1
| true
|
CCCC1CCCCC1CC1CC(C)CC(CC)C1
|
c1ccc(CN2CCSCC2)cc1
| 284.4
| 77.5172
| 1.5842
| 4
| 2
|
C[C@](O)([C@@H]1CCCO1)[C@@H](N)c1nccc(C(F)(F)F)n1
| 2,174,421,043
|
ADXNFBDSYGQTFQ-QXEWZRGKSA-N
| 291.273
| 1.425
| 0
| 10
|
CDAE
| null |
C[C@](O)([C@@H]1CCCO1)[C@@H](N)c1nccc(C(F)(F)F)n1
| true
|
CC(C1CCCC(C(C)(C)C)C1)C(C)(C)C1CCCC1
|
c1cnc(CCC2CCCO2)nc1
| 291.273
| 63.5602
| 1.4252
| 5
| 2
|
CO[C@@H]1C[C@@H]2C[C@@H](NC(=O)C[C@@H]3CCC[C@H]3N)C[C@H]21
| 2,331,957,346
|
COCWANXNEGEISN-PRSXHHODSA-N
| 266.385
| 1.434
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@@H]2C[C@@H](NC(=O)C[C@@H]3CCC[C@H]3N)C[C@H]21
| true
|
CCC1CC2CC(CC(C)CC3CCCC3C)CC12
|
O=C(CC1CCCC1)NC1CC2CCC2C1
| 266.385
| 73.4921
| 1.4336
| 3
| 2
|
CO[C@@H]1CN([C@]2(C(=O)O)C[C@@H]3CCC[C@H]32)CC1(C)C
| 2,345,832,797
|
PHPVBZZOSUJGFF-FUTJPDQTSA-N
| 267.369
| 1.987
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CN([C@]2(C(=O)O)C[C@@H]3CCC[C@H]32)CC1(C)C
| true
|
CCC1CC(C2(C(C)C)CC3CCCC32)CC1(C)C
|
C1CC2CC(N3CCCC3)C2C1
| 267.369
| 71.9658
| 1.9866
| 3
| 1
|
CCC[C@@H]1C[C@H](N(C)C[C@H]2CNCCSC2)CO1
| 2,065,856,027
|
WRKFZRNKGXMTRP-HZSPNIEDSA-N
| 272.458
| 1.828
| 0
| 10
|
CDAE
| null |
CCC[C@@H]1C[C@H](N(C)C[C@H]2CNCCSC2)CO1
| true
|
CCCC1CCC(C(C)CC2CCCCCC2)C1
|
C1CSCC(CNC2CCOC2)CN1
| 272.458
| 79.3677
| 1.8284
| 4
| 1
|
Cc1cc([C@H](O)C(=O)c2cnc3c(c2)ncn3C)sn1
| 2,232,799,869
|
ZUOGUEQIMVWRAY-LBPRGKRZSA-N
| 288.332
| 1.65
| 0
| 10
|
CDAE
| null |
Cc1cc([C@H](O)C(=O)c2cnc3c(c2)ncn3C)sn1
| true
|
CC1CCC(C(C)C(C)C2CCC3C(C)CCC3C2)C1
|
O=C(Cc1ccns1)c1cnc2[nH]cnc2c1
| 288.332
| 74.6503
| 1.64952
| 7
| 1
|
Cc1nn(C)c(C)c1C[C@H](C)Nc1ncnc2[nH]ncc12
| 301,443,354
|
JGTOPFGUWUGELL-QMMMGPOBSA-N
| 285.355
| 1.746
| 0
| 10
|
CDAE
| null |
Cc1nn(C)c(C)c1C[C@H](C)Nc1ncnc2[nH]ncc12
| true
|
CC(CC1CCCC2CCCC21)CC1C(C)CC(C)C1C
|
c1nc(NCCc2cn[nH]c2)c2cn[nH]c2n1
| 285.355
| 81.1544
| 1.74634
| 6
| 2
|
c1csc(C2(OCC3COCCOC3)CNC2)c1
| 2,073,096,200
|
BKYPHSQLZMZIIU-UHFFFAOYSA-N
| 269.366
| 1.226
| 0
| 10
|
CDAE
| null |
c1csc(C2(OCC3COCCOC3)CNC2)c1
| true
|
C1CCCC(CCC2(C3CCCC3)CCC2)CC1
|
c1csc(C2(OCC3COCCOC3)CNC2)c1
| 269.366
| 69.9467
| 1.2262
| 5
| 1
|
Cc1cc(N[C@@H]2COC[C@H]2C(=O)O)ncc1C(F)F
| 2,095,630,295
|
CHFYNRRUDYAORE-RKDXNWHRSA-N
| 272.251
| 1.839
| 0
| 10
|
CDAE
| null |
Cc1cc(N[C@@H]2COC[C@H]2C(=O)O)ncc1C(F)F
| true
|
CC(C)C1CCC(CC2CCCC2C(C)C)CC1C
|
c1ccc(NC2CCOC2)nc1
| 272.251
| 63.2865
| 1.83912
| 4
| 2
|
CCOC(=O)CCN1CCC[C@]2(CO)CCCC[C@H]12
| 2,108,939,189
|
UODZZMFOLAMRIT-ZFWWWQNUSA-N
| 269.385
| 1.957
| 0
| 10
|
CDAE
| null |
CCOC(=O)CCN1CCC[C@]2(CO)CCCC[C@H]12
| true
|
CCCC(C)CCC1CCCC2(CC)CCCCC12
|
C1CCC2NCCCC2C1
| 269.385
| 73.8318
| 1.9567
| 4
| 1
|
CCCc1nnc(SCC(=O)O)n1[C@@H]1CN(C)C[C@H]1C
| 722,241,663
|
WWJBVTZDKJMWDE-NXEZZACHSA-N
| 298.412
| 1.53
| 0
| 10
|
CDAE
| null |
CCCc1nnc(SCC(=O)O)n1[C@@H]1CN(C)C[C@H]1C
| true
|
CCCC1CCC(CCC(C)C)C1C1CC(C)CC1C
|
c1nncn1C1CCNC1
| 298.412
| 78.0748
| 1.5299
| 6
| 1
|
CC(=O)N1CCCN(C[C@H]2C[C@H]3[C@@H](C2)C3(F)F)CC1
| 2,108,892,575
|
VUMWQASRPLFTOR-XYYAHUGASA-N
| 272.339
| 1.832
| 0
| 10
|
CDAE
| null |
CC(=O)N1CCCN(C[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)CC1
| false
|
CC(C)C1CCCC(CC2CC3C(C2)C3(C)C)CC1
|
C1CNCCN(CC2CC3CC3C2)C1
| 272.339
| 67.962
| 1.8319
| 2
| 0
|
CN1C[C@H](O)[C@H](C2(C(=O)O)CCC(C)(C)CC2)C1
| 2,039,106,059
|
XUCOFOOHQFOUQN-MNOVXSKESA-N
| 255.358
| 1.58
| 0
| 10
|
CDAE
| null |
CN1C[C@@H](C2(C(=O)O)CCC(C)(C)CC2)[C@@H](O)C1
| false
|
CC1CC(C)C(C2(C(C)C)CCC(C)(C)CC2)C1
|
C1CCC(C2CCNC2)CC1
| 255.358
| 69.3116
| 1.5801
| 3
| 2
|
COCC[C@@H](C)N1CCCN(C(=O)N(C)C)CC1
| 2,319,986,875
|
SVAKZVCSTHGONP-GFCCVEGCSA-N
| 257.378
| 1.101
| 0
| 10
|
CDAE
| null |
COCC[C@@H](C)N1CCCN(C(=O)N(C)C)CC1
| true
|
CCCCC(C)C1CCCC(C(C)C(C)C)CC1
|
C1CNCCNC1
| 257.378
| 72.801
| 1.1007
| 3
| 0
|
COCC[C@]1(C(=O)Nc2cnsc2)CCCN1
| 2,023,621,349
|
LYZZOZGVFIOEJZ-NSHDSACASA-N
| 255.343
| 1.24
| 0
| 10
|
CDAE
| null |
COCC[C@]1(C(=O)Nc2cnsc2)CCCN1
| true
|
CCCCC1(C(C)CC2CCCC2)CCCC1
|
O=C(Nc1cnsc1)C1CCCN1
| 255.343
| 67.2044
| 1.2403
| 5
| 2
|
CNC(=O)[C@@H]1[C@H](C)CCN1c1cncc(Br)n1
| 2,006,375,025
|
JUSKOUBZZVWFPB-XCBNKYQSSA-N
| 299.172
| 1.2
| 0
| 10
|
CDAE
| null |
CNC(=O)[C@@H]1[C@H](C)CCN1c1cncc(Br)n1
| true
|
CCC(C)C1C(C)CCC1C1CCCC(C)C1
|
c1cnc(N2CCCC2)cn1
| 299.172
| 68.7137
| 1.1999
| 4
| 1
|
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