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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCCCc1ccc(NC(=O)C2[C@H]3COC[C@H]23)cc1
| 2,138,408,588
|
DNPVKTPEFPEAGF-STQMWFEESA-N
| 260.337
| 1.409
| 0
| 10
|
CDAE
| null |
NCCCc1ccc(NC(=O)C2[C@H]3COC[C@H]23)cc1
| true
|
CCCCC1CCC(CC(C)C2C3CCCC32)CC1
|
O=C(Nc1ccccc1)C1C2COCC21
| 260.337
| 73.7361
| 1.4088
| 3
| 2
|
FC(F)(F)[C@@H]1CC[C@H]1COC[C@H]1CNCCO1
| 2,212,953,653
|
SJBXHBMPKRYMAL-IVZWLZJFSA-N
| 253.264
| 1.58
| 0
| 10
|
CDAE
| null |
FC(F)(F)[C@@H]1CC[C@H]1COC[C@H]1CNCCO1
| true
|
CC(C)(C)C1CCC1CCCC1CCCCC1
|
C1CC(COCC2CNCCO2)C1
| 253.264
| 55.6977
| 1.5799
| 3
| 1
|
CC(=O)NCCCCCN1C[C@H](C)O[C@H](C(F)(F)F)C1
| 929,761,084
|
LWUNMZVWKSGUBB-JQWIXIFHSA-N
| 296.333
| 1.944
| 0
| 10
|
CDAE
| null |
CC(=O)NCCCCCN1C[C@@H](C(F)(F)F)O[C@@H](C)C1
| false
|
CC(C)CCCCCCC1CC(C)CC(C(C)(C)C)C1
|
C1COCCN1
| 296.333
| 69.3647
| 1.9444
| 3
| 1
|
Cc1ncsc1C(=O)N(C)C1CC(NCCCO)C1
| 1,571,653,910
|
JKDXKGUSLAPXAJ-UHFFFAOYSA-N
| 283.397
| 1.027
| 0
| 10
|
CDAE
| null |
Cc1ncsc1C(=O)N(C)C1CC(NCCCO)C1
| true
|
CCCCCC1CC(C(C)C(C)C2CCCC2C)C1
|
O=C(NC1CCC1)c1cncs1
| 283.397
| 75.46
| 1.02652
| 5
| 2
|
CC[C@@H]1CO[C@@H](C)CN1C(=O)c1cccc(OC)c1N
| 88,651,052
|
PTIRKPPHCWNIKB-WDEREUQCSA-N
| 278.352
| 1.917
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CO[C@@H](C)CN1C(=O)c1cccc(OC)c1N
| true
|
CCC1CCCC(C(C)C2CC(C)CCC2CC)C1C
|
O=C(c1ccccc1)N1CCOCC1
| 278.352
| 77.9359
| 1.9169
| 4
| 1
|
Cc1nc(CNC[C@@]2(C)CSCCO2)[nH]c1C
| 2,023,091,037
|
OSEXEHOSBABUML-LBPRGKRZSA-N
| 255.387
| 1.638
| 0
| 10
|
CDAE
| null |
Cc1nc(CNC[C@@]2(C)CSCCO2)[nH]c1C
| true
|
CC1CC(CCCC2(C)CCCCC2)CC1C
|
c1c[nH]c(CNCC2CSCCO2)n1
| 255.387
| 71.4504
| 1.63824
| 4
| 2
|
CCOC(=O)CC[C@@H](C)NC(=O)[C@H](C)Cc1cnc[nH]1
| 571,343,360
|
WRECNCNPEMTMJM-GHMZBOCLSA-N
| 281.356
| 1.436
| 0
| 10
|
CDAE
| null |
CCOC(=O)CC[C@@H](C)NC(=O)[C@H](C)Cc1cnc[nH]1
| true
|
CCCC(C)CCC(C)CC(C)C(C)CC1CCCC1
|
c1c[nH]cn1
| 281.356
| 74.9274
| 1.4363
| 4
| 2
|
COc1cccc(OC)c1[C@@H](O)[C@H](N)CC(C)(C)OC
| 702,849,736
|
DBYMAIFCLKRVJY-YGRLFVJLSA-N
| 283.368
| 1.88
| 0
| 10
|
CDAE
| null |
COc1cccc(OC)c1[C@@H](O)[C@H](N)CC(C)(C)OC
| true
|
CCC1CCCC(CC)C1C(C)C(C)CC(C)(C)CC
|
c1ccccc1
| 283.368
| 78.1862
| 1.8796
| 5
| 2
|
Cn1cc(Cl)cc1C(=O)N[C@H]1COCC1(C)C
| 334,747,437
|
DXQAGNKOZGMDFO-JTQLQIEISA-N
| 256.733
| 1.833
| 0
| 10
|
CDAE
| null |
Cn1cc(Cl)cc1C(=O)N[C@H]1COCC1(C)C
| true
|
CC1CC(C)C(C(C)CC2CCCC2(C)C)C1
|
O=C(NC1CCOC1)c1ccc[nH]1
| 256.733
| 66.2772
| 1.8333
| 3
| 1
|
C[C@](O)(C[C@H]1CCCO1)C(=O)c1ccnc2nccn12
| 2,172,053,201
|
LLNOPWNPGMTDPM-YGRLFVJLSA-N
| 275.308
| 1.232
| 0
| 10
|
CDAE
| null |
C[C@](O)(C[C@H]1CCCO1)C(=O)c1ccnc2nccn12
| true
|
CC(C1CCCC2CCCC21)C(C)(C)CC1CCCC1
|
O=C(CCC1CCCO1)c1ccnc2nccn12
| 275.308
| 71.5323
| 1.2321
| 6
| 1
|
CC1(C)COCC[C@@]1(N[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)O
| 2,349,296,674
|
DUGMAMORGSIWTO-NWJSVONSSA-N
| 265.353
| 1.811
| 0
| 10
|
CDAE
| null |
CC1(C)COCC[C@@]1(N[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)O
| true
|
CC(C)C1(CC2CC3CCC2C3)CCCCC1(C)C
|
C1=CC2CC1CC2NC1CCOCC1
| 265.353
| 71.8615
| 1.8105
| 3
| 2
|
CCN(C)C(=O)[C@H](C)NC[C@@H](O)CO[C@@H](C)CC(C)C
| 231,851,972
|
PYSRXEOADNHPPY-MELADBBJSA-N
| 288.432
| 1.255
| 0
| 10
|
CDAE
| null |
CCN(C)C(=O)[C@H](C)NC[C@@H](O)CO[C@@H](C)CC(C)C
| true
|
CCC(C)C(C)C(C)CCC(C)CCC(C)CC(C)C
| 288.432
| 81.6515
| 1.2549
| 4
| 2
|
|
CO[C@H]1C[C@H](C[C@H](O)CN(C)C(C)C)C[C@H]1OC
| 2,067,041,040
|
OUBGNWVSPZSDPT-XDQVBPFNSA-N
| 259.39
| 1.518
| 0
| 10
|
CDAE
| null |
CO[C@H]1C[C@H](C[C@H](O)CN(C)C(C)C)C[C@H]1OC
| true
|
CCC1CC(CC(C)CC(C)C(C)C)CC1CC
|
C1CCCC1
| 259.39
| 72.7078
| 1.5176
| 4
| 1
|
CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N)C1(C)C
| 876,760,284
|
PMTMCCQEIVSVAV-CRWXNKLISA-N
| 279.428
| 1.445
| 0
| 10
|
CDAE
| null |
CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N)C1(C)C
| true
|
CC1CCCC1C1CCCC1C(C)C1CC(C)C1(C)C
|
O=C(C1CCC1)N1CCCC1C1CCCN1
| 279.428
| 80.2504
| 1.445
| 3
| 1
|
CO[C@H]1C[C@@H](CF)N(Cc2nc(-c3ccco3)no2)C1
| 1,966,467,587
|
BEVIHOKHKISLPN-UWVGGRQHSA-N
| 281.287
| 1.888
| 0
| 10
|
CDAE
| null |
CO[C@H]1C[C@@H](CF)N(Cc2nc(-c3ccco3)no2)C1
| true
|
CCC1CC(CC)C(CC2CCC(C3CCCC3)C2)C1
|
c1coc(-c2noc(CN3CCCC3)n2)c1
| 281.287
| 67.587
| 1.8884
| 6
| 0
|
C[C@H]1CCC[C@@H](C(=O)N(CCN)c2ccccc2)O1
| 2,226,839,843
|
OUDGCPVGAASVAG-JSGCOSHPSA-N
| 262.353
| 1.936
| 0
| 10
|
CDAE
| null |
C[C@H]1CCC[C@@H](C(=O)N(CCN)c2ccccc2)O1
| true
|
CCCC(C1CCCCC1)C(C)C1CCCC(C)C1
|
O=C(Nc1ccccc1)C1CCCCO1
| 262.353
| 76.0354
| 1.9359
| 3
| 1
|
COC[C@]1(C)C[C@@H]1C(=O)N(C)[C@H](CN)c1ccccc1
| 2,284,665,039
|
JDKDJBUQLIZBGS-FMKPAKJESA-N
| 276.38
| 1.817
| 0
| 10
|
CDAE
| null |
COC[C@]1(C)C[C@@H]1C(=O)N(C)[C@H](CN)c1ccccc1
| true
|
CCCC1(C)CC1C(C)C(C)C(CC)C1CCCCC1
|
O=C(NCc1ccccc1)C1CC1
| 276.38
| 79.0974
| 1.8174
| 3
| 1
|
CC[C@H](N)[C@@](C)(C(=O)O)N(C)C1CC(C(F)(F)F)C1
| 2,346,934,500
|
ONAXCJGFYVWFOS-CAUGXEKISA-N
| 282.306
| 1.84
| 0
| 10
|
CDAE
| null |
CC[C@H](N)[C@@](C)(C(=O)O)N(C)C1CC(C(F)(F)F)C1
| true
|
CCC(C)C(C)(C(C)C)C(C)C1CC(C(C)(C)C)C1
|
C1CCC1
| 282.306
| 64.6372
| 1.8397
| 3
| 2
|
CCC[C@H](N)[C@@H](CO)N1CCCC(F)(F)C1(C)C
| 2,315,416,690
|
KGKQZJVMYUQQOT-WDEREUQCSA-N
| 264.36
| 1.984
| 0
| 10
|
CDAE
| null |
CCC[C@H](N)[C@@H](CO)N1CCCC(F)(F)C1(C)C
| true
|
CCCC(C)C(CC)C1CCCC(C)(C)C1(C)C
|
C1CCNCC1
| 264.36
| 68.7232
| 1.9844
| 3
| 2
|
NC1(Cc2csc3cncn23)CC2(CCOC2)C1
| 2,034,508,520
|
PHCXZQDHONTXHJ-UHFFFAOYSA-N
| 263.366
| 1.836
| 0
| 10
|
CDAE
| null |
NC1(Cc2csc3cncn23)CC2(CCOC2)C1
| true
|
CC1(CC2CCC3CCCC32)CC2(CCCC2)C1
|
c1sc2cncn2c1CC1CC2(CCOC2)C1
| 263.366
| 70.7944
| 1.8363
| 5
| 1
|
CC/C(C)=C/C(=O)N[C@@H](C)CN(C)C(=O)c1nonc1C
| 1,680,047,549
|
XKZSECOVLRYNRB-PCYYEKQGSA-N
| 294.355
| 1.311
| 0
| 10
|
CDAE
| null |
CC/C(C)=C/C(=O)N[C@@H](C)CN(C)C(=O)c1nonc1C
| true
|
CCC(C)CC(C)CC(C)CC(C)C(C)C1CCCC1C
|
c1cnon1
| 294.355
| 77.6482
| 1.31102
| 5
| 1
|
Cc1nccc(-n2nc(C(N)=O)c3c2CC[C@H]3C)c1F
| 2,080,699,845
|
IEQVNROQAPUVPH-SSDOTTSWSA-N
| 274.299
| 1.863
| 0
| 10
|
CDAE
| null |
Cc1nccc(-n2nc(C(N)=O)c3c2CC[C@H]3C)c1F
| true
|
CC(C)C1CC(C2CCCC(C)C2C)C2CCC(C)C12
|
c1cc(-n2ncc3c2CCC3)ccn1
| 274.299
| 71.3079
| 1.86342
| 4
| 1
|
CCN[C@H](C)c1ccc(N2CCC[C@H](O)C2(C)C)nn1
| 2,196,916,693
|
KOAWCRBKHHAZAH-YPMHNXCESA-N
| 278.4
| 1.887
| 0
| 10
|
CDAE
| null |
CCN[C@H](C)c1ccc(N2CCC[C@H](O)C2(C)C)nn1
| true
|
CCCC(C)C1CCC(C2CCCC(C)C2(C)C)CC1
|
c1cnnc(N2CCCCC2)c1
| 278.4
| 80.7895
| 1.8868
| 5
| 2
|
COC1(CN(C)C[C@H]2C[C@@H](F)CCC2=O)CCOCC1
| 2,287,498,653
|
ACOCXQFLCFEQOP-OLZOCXBDSA-N
| 287.375
| 1.821
| 0
| 10
|
CDAE
| null |
COC1(CN(C)C[C@H]2C[C@@H](F)CCC2=O)CCOCC1
| true
|
CCC1(CC(C)CC2CC(C)CCC2C)CCCCC1
|
O=C1CCCCC1CNCC1CCOCC1
| 287.375
| 74.534
| 1.8211
| 4
| 0
|
CN(C[C@@H](N)c1cnn(C)c1)C[C@H]1C2C[C@@H]3C1[C@@H]3C2
| 2,134,500,609
|
GXIHZPKAJIFCEF-RSDNSMITSA-N
| 260.385
| 1.254
| 0
| 10
|
CDAE
| null |
CN(C[C@H]1C2C[C@@H]3C1[C@@H]3C2)C[C@@H](N)c1cnn(C)c1
| false
|
CC1CCC(C(C)CC(C)CC2C3CC4C(C3)C24)C1
|
c1n[nH]cc1CCNCC1C2CC3C(C2)C13
| 260.385
| 74.3174
| 1.2537
| 4
| 1
|
CCO[C@@H]1COCC[C@]1(O)CCc1ccns1
| 719,804,624
|
ZDYBHWPWJHICQI-VXGBXAGGSA-N
| 257.355
| 1.632
| 0
| 10
|
CDAE
| null |
CCO[C@@H]1COCC[C@]1(O)CCc1ccns1
| true
|
CCCC1CCCCC1(C)CCC1CCCC1
|
c1cc(CCC2CCOCC2)sn1
| 257.355
| 66.2348
| 1.6322
| 5
| 1
|
CN(C[C@H]1[C@H]2OCC[C@H]12)C(=O)C[C@@H]1CCC[C@H](N)C1
| 2,330,710,256
|
UPHFXQNROQEHOE-OKWIKPQFSA-N
| 266.385
| 1.387
| 0
| 10
|
CDAE
| null |
CN(C[C@@H]1[C@H]2CCO[C@@H]21)C(=O)C[C@@H]1CCC[C@H](N)C1
| false
|
CC1CCCC(CC(C)C(C)CC2C3CCCC32)C1
|
O=C(CC1CCCCC1)NCC1C2CCOC21
| 266.385
| 73.5244
| 1.3873
| 3
| 1
|
CC(C)[C@@H](CN(C)C)NC(=O)C[C@@](C)(N)C(F)F
| 1,972,950,359
|
UQIPUEKJQGCEMN-BXKDBHETSA-N
| 265.348
| 1.061
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H](CN(C)C)NC(=O)C[C@@](C)(N)C(F)F
| true
|
CC(C)CC(CC(C)CC(C)(C)C(C)C)C(C)C
| 265.348
| 68.5361
| 1.0614
| 3
| 2
|
|
CC[C@H](CCN)C(=O)N[C@@H](C[S@@](C)=O)C(C)(C)C
| 2,040,824,678
|
ZMWDSRGKZMNXMP-LIBAHTEVSA-N
| 276.446
| 1.271
| 0
| 10
|
CDAE
| null |
CC[C@H](CCN)C(=O)N[C@@H](C[S@@](C)=O)C(C)(C)C
| true
|
CCCC(CC)C(C)CC(CC(C)C)C(C)(C)C
| 276.446
| 77.7715
| 1.2708
| 3
| 2
|
|
Cn1cc(CNC(=O)C[C@]23CCCC[C@@H]2C3(F)F)nn1
| 613,416,829
|
ZDZKVYXZOVLFCN-CMPLNLGQSA-N
| 284.31
| 1.647
| 0
| 10
|
CDAE
| null |
Cn1cc(CNC(=O)C[C@]23CCCC[C@@H]2C3(F)F)nn1
| true
|
CC1CCC(CCC(C)CC23CCCCC2C3(C)C)C1
|
O=C(CC12CCCCC1C2)NCc1c[nH]nn1
| 284.31
| 66.8047
| 1.6469
| 4
| 1
|
CCN(C)C[C@H]1CCN(C[C@H](C(=N)N)C(C)(C)C)C1
| 2,113,892,242
|
WITJBSFTAHTVQR-CHWSQXEVSA-N
| 268.449
| 1.858
| 0
| 10
|
CDAE
| null |
CCN(C)C[C@H]1CCN(C[C@H](C(=N)N)C(C)(C)C)C1
| true
|
CCC(C)CC1CCC(CC(C(C)C)C(C)(C)C)C1
|
C1CCNC1
| 268.449
| 82.5771
| 1.85827
| 3
| 2
|
CN[C@@H]1CC[C@@H]1NC(=O)c1ccc(F)c(OC)c1
| 2,053,081,488
|
PIDUUXUIGFNRSD-MNOVXSKESA-N
| 252.289
| 1.315
| 0
| 10
|
CDAE
| null |
CN[C@@H]1CC[C@@H]1NC(=O)c1ccc(F)c(OC)c1
| true
|
CCC1CC(C(C)CC2CCC2CC)CCC1C
|
O=C(NC1CCC1)c1ccccc1
| 252.289
| 66.2879
| 1.3145
| 3
| 2
|
CCc1ccc(CN(C)[C@@H]2CN(C(C)C)C[C@H]2O)o1
| 2,228,026,595
|
OKCKISSBBGEKRB-HUUCEWRRSA-N
| 266.385
| 1.727
| 0
| 10
|
CDAE
| null |
CCc1ccc(CN(C)[C@@H]2CN(C(C)C)C[C@H]2O)o1
| true
|
CCC1CCC(CC(C)C2CC(C(C)C)CC2C)C1
|
c1coc(CNC2CCNC2)c1
| 266.385
| 76.0568
| 1.7273
| 4
| 1
|
CC(C)(CCN)NS(=O)(=O)C1CC(C(F)F)C1
| 1,912,700,769
|
BXYLOTHQLKVMHY-UHFFFAOYSA-N
| 270.345
| 1.077
| 0
| 10
|
CDAE
| null |
CC(C)(CCN)NS(=O)(=O)C1CC(C(F)F)C1
| true
|
CCCC(C)(C)CC(C)(C)C1CC(C(C)C)C1
|
C1CCC1
| 270.345
| 62.3219
| 1.0769
| 3
| 2
|
CC(C)Oc1cnc(C(=O)[C@@H]2CC=C[C@H](N)C2)nc1
| 2,109,368,593
|
XDORQZBZGODCBR-MNOVXSKESA-N
| 261.325
| 1.74
| 0
| 10
|
CDAE
| null |
CC(C)Oc1cnc(C(=O)[C@@H]2CC=C[C@H](N)C2)nc1
| true
|
CC(C)CC1CCC(C(C)C2CCCC(C)C2)CC1
|
O=C(c1ncccn1)C1CC=CCC1
| 261.325
| 71.9659
| 1.74
| 5
| 1
|
C[C@@H]1CNC[C@]1(C)CN1C[C@@H]2CN(C)C[C@]2(C)C1
| 702,579,730
|
AEQKOTMWZNQQJC-LXTVHRRPSA-N
| 251.418
| 1.116
| 0
| 10
|
CDAE
| null |
C[C@@H]1CNC[C@]1(C)CN1C[C@@H]2CN(C)C[C@]2(C)C1
| true
|
CC1CC2CC(CC3(C)CCCC3C)CC2(C)C1
|
C1CC(CN2CC3CNCC3C2)CN1
| 251.418
| 75.6747
| 1.1155
| 3
| 1
|
CO[C@@H]1CN(C[C@H]2CCC2(F)F)[C@](C)(C(=O)O)C1
| 2,313,799,391
|
BDDWJKXHFUHPGA-YWVKMMECSA-N
| 263.284
| 1.596
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CN(C[C@H]2CCC2(F)F)[C@](C)(C(=O)O)C1
| true
|
CCC1CC(CC2CCC2(C)C)C(C)(C(C)C)C1
|
C1CC(CN2CCCC2)C1
| 263.284
| 60.6988
| 1.5957
| 3
| 1
|
COc1ncc(F)cc1[C@@H](O)[C@@H](CCN)C(C)C
| 2,263,543,492
|
WAWOYLBJYJFODD-JQWIXIFHSA-N
| 256.321
| 1.884
| 0
| 10
|
CDAE
| null |
COc1ncc(F)cc1[C@@H](O)[C@@H](CCN)C(C)C
| true
|
CCCC(C(C)C)C(C)C1CC(C)CCC1CC
|
c1ccncc1
| 256.321
| 67.7062
| 1.8837
| 4
| 2
|
c1ccc(-n2nnnc2CN2C[C@@H]3CCC[C@@H]32)cc1
| 435,189,436
|
UPYIGNKGTPLCME-AAEUAGOBSA-N
| 255.325
| 1.647
| 0
| 10
|
CDAE
| null |
c1ccc(-n2nnnc2CN2C[C@@H]3CCC[C@@H]32)cc1
| true
|
C1CCC(C2CCCC2CC2CC3CCCC32)CC1
|
c1ccc(-n2nnnc2CN2CC3CCCC32)cc1
| 255.325
| 70.693
| 1.6466
| 5
| 0
|
CC(C)[C@@H]1C[C@](O[C@H]2COC[C@@H]2C)(C(=O)O)CCO1
| 2,088,764,835
|
KTBCZBQZAMYBBN-MNXVOIDGSA-N
| 272.341
| 1.696
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1C[C@](O[C@H]2COC[C@@H]2C)(C(=O)O)CCO1
| true
|
CC(C)C1CCCC(CC2CCCC2C)(C(C)C)C1
|
C1CC(OC2CCOC2)CCO1
| 272.341
| 69.0348
| 1.6963
| 4
| 1
|
C[C@@H]1C[C@@H](C(=O)NCc2coc(C(C)(C)C)n2)CCN1
| 2,160,566,923
|
RAZNMWGDMGSHBK-MNOVXSKESA-N
| 279.384
| 1.976
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H](C(=O)NCc2coc(C(C)(C)C)n2)CCN1
| true
|
CC1CCCC(C(C)CCC2CCC(C(C)(C)C)C2)C1
|
O=C(NCc1cocn1)C1CCNCC1
| 279.384
| 77.2384
| 1.9764
| 4
| 2
|
Cc1c(N)cccc1S(=O)(=O)N(CCF)CCF
| 2,317,580,380
|
DVVRBXPMDPBWQO-UHFFFAOYSA-N
| 278.324
| 1.507
| 0
| 10
|
CDAE
| null |
Cc1c(N)cccc1S(=O)(=O)N(CCF)CCF
| true
|
CCCC(CCC)C(C)(C)C1CCCC(C)C1C
|
c1ccccc1
| 278.324
| 66.3002
| 1.50692
| 3
| 1
|
CC(C)(C)C(=O)NC[C@H]1CC[C@@H](N[C@H]2CCCNC2=O)C1
| 1,375,579,502
|
QQGGVEQDSNISJU-XQQFMLRXSA-N
| 295.427
| 1.186
| 0
| 10
|
CDAE
| null |
CC(C)(C)C(=O)NC[C@H]1CC[C@@H](N[C@H]2CCCNC2=O)C1
| true
|
CC1CCCCC1CC1CCC(CCC(C)C(C)(C)C)C1
|
O=C1NCCCC1NC1CCCC1
| 295.427
| 82.7611
| 1.1856
| 3
| 3
|
Cn1ncc(Cl)c1[C@H](NN)c1nccn1C(F)F
| 2,254,093,532
|
RRTYTUBEFROYPF-LURJTMIESA-N
| 276.678
| 1.218
| 0
| 10
|
CDAE
| null |
Cn1ncc(Cl)c1[C@H](NN)c1nccn1C(F)F
| true
|
CCC(C1CCCC1C(C)C)C1C(C)CCC1C
|
c1cc(Cc2ncc[nH]2)[nH]n1
| 276.678
| 60.8641
| 1.2178
| 6
| 2
|
NC[C@@H](C(=O)N[C@@H]1CCCN(C2CCC2)C1)C1CCC1
| 2,173,055,430
|
USKCWRIYUPREKV-UKRRQHHQSA-N
| 279.428
| 1.495
| 0
| 10
|
CDAE
| null |
NC[C@@H](C(=O)N[C@@H]1CCCN(C2CCC2)C1)C1CCC1
| true
|
CCC(C(C)CC1CCCC(C2CCC2)C1)C1CCC1
|
O=C(CC1CCC1)NC1CCCN(C2CCC2)C1
| 279.428
| 80.2621
| 1.4945
| 3
| 2
|
C[C@@H](CC(=O)NCCNC(=O)[C@H]1C[C@@H]1C(F)F)C1CC1
| 1,757,978,561
|
VMCPNSIVOIDIAP-LSJOCFKGSA-N
| 288.338
| 1.556
| 0
| 10
|
CDAE
| null |
C[C@@H](CC(=O)NCCNC(=O)[C@H]1C[C@@H]1C(F)F)C1CC1
| true
|
CC(CCCCC(C)C1CC1C(C)C)CC(C)C1CC1
|
O=C(CCC1CC1)NCCNC(=O)C1CC1
| 288.338
| 70.1254
| 1.5562
| 2
| 2
|
COC(=O)c1cccc(OCCCC2(N)CC2)c1N
| 1,905,622,425
|
ZGHZIUMGMZXRGX-UHFFFAOYSA-N
| 264.325
| 1.706
| 0
| 10
|
CDAE
| null |
COC(=O)c1cccc(OCCCC2(N)CC2)c1N
| true
|
CCC(C)C1CCCC(CCCCC2(C)CC2)C1C
|
c1ccc(OCCCC2CC2)cc1
| 264.325
| 73.0753
| 1.7057
| 5
| 2
|
O[C@H]1CC[C@H](CNC(=S)NCc2ccccc2)C1
| 788,682,231
|
UWNMIEZDCBMOMB-STQMWFEESA-N
| 264.394
| 1.812
| 0
| 10
|
CDAE
| null |
O[C@H]1CC[C@H](CNC(=S)NCc2ccccc2)C1
| true
|
CC(CCC1CCCCC1)CCC1CCC(C)C1
|
S=C(NCc1ccccc1)NCC1CCCC1
| 264.394
| 77.2302
| 1.8117
| 2
| 3
|
O=S(=O)(NCCN[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31)C1CC1
| 1,893,491,842
|
AJEQENGCJSQOSY-GOCOPAARSA-N
| 284.425
| 1.092
| 0
| 10
|
CDAE
| null |
O=S(=O)(NCCN[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31)C1CC1
| true
|
CC(C)(CCCCC1C2CCC3C(C2)CC13)C1CC1
|
O=S(=O)(NCCNC1C2CCC3C(C2)CC31)C1CC1
| 284.425
| 74.1632
| 1.0924
| 3
| 2
|
CCN(CCCOCc1ccccc1)C(=O)c1nc[nH]n1
| 1,932,697,120
|
XPXKSMDHDGQKIE-UHFFFAOYSA-N
| 288.351
| 1.874
| 0
| 10
|
CDAE
| null |
CCN(CCCOCc1ccccc1)C(=O)c1nc[nH]n1
| true
|
CCC(CCCCCC1CCCCC1)C(C)C1CCCC1
|
O=C(NCCCOCc1ccccc1)c1nc[nH]n1
| 288.351
| 78.6752
| 1.8737
| 4
| 1
|
CCN(CCOC)C[C@]1(N)[C@@H]2CCO[C@H]2C1(C)C
| 253,244,850
|
QDWRDEZSJWGXJH-BZPMIXESSA-N
| 256.39
| 1.097
| 0
| 10
|
CDAE
| null |
CCN(CCOC)C[C@]1(N)[C@@H]2CCO[C@H]2C1(C)C
| true
|
CCCCC(CC)CC1(C)C2CCCC2C1(C)C
|
C1CC2CCC2O1
| 256.39
| 72.5364
| 1.0971
| 4
| 1
|
COc1cccc(OCC[C@@H](O)CNC2CC2)c1C
| 2,335,257,989
|
CGIHVMXCYKIGND-CYBMUJFWSA-N
| 265.353
| 1.885
| 0
| 10
|
CDAE
| null |
COc1cccc(OCC[C@@H](O)CNC2CC2)c1C
| true
|
CCC1CCCC(CCCC(C)CCC2CC2)C1C
|
c1ccc(OCCCCNC2CC2)cc1
| 265.353
| 74.8745
| 1.88542
| 4
| 2
|
CC[C@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)c1cccs1
| 2,350,594,061
|
FGGYUHZRZVCXBS-ZWNOBZJWSA-N
| 284.381
| 1.538
| 0
| 10
|
CDAE
| null |
CC[C@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)c1cccs1
| true
|
CCC(CC(C(C)C)C(C)C)(C(C)C)C1CCCC1
|
c1ccsc1
| 284.381
| 74.8799
| 1.5375
| 4
| 3
|
CCSCCN[C@@]1(C(=O)O)C[C@H]2CC[C@@H](N2)[C@H]1C
| 2,323,043,816
|
YDWXZQGBLDBDTQ-UZWSLXQKSA-N
| 272.414
| 1.313
| 0
| 10
|
CDAE
| null |
CCSCCN[C@@]1(C(=O)O)C[C@H]2CC[C@@H](N2)[C@H]1C
| true
|
CCCCCCC1(C(C)C)CC2CCC(C2)C1C
|
C1CC2CCC(C1)N2
| 272.414
| 75.0952
| 1.3129
| 4
| 3
|
Cc1cscc1[C@H](O)[C@@H](N)c1cncc2ncnn12
| 2,100,978,941
|
FDNXAUIQJRQHQY-RYUDHWBXSA-N
| 275.337
| 1.228
| 0
| 10
|
CDAE
| null |
Cc1cscc1[C@H](O)[C@@H](N)c1cncc2ncnn12
| true
|
CC1CCCC1C(C)C(C)C1CCCC2CCCC21
|
c1nc2cncc(CCc3ccsc3)n2n1
| 275.337
| 71.7262
| 1.22762
| 7
| 2
|
N[C@H]1CCCCC[C@@]1(NCCc1ccns1)C(=O)O
| 2,348,452,734
|
CVYYDQIFJOHJAL-AAEUAGOBSA-N
| 283.397
| 1.39
| 0
| 10
|
CDAE
| null |
N[C@H]1CCCCC[C@@]1(NCCc1ccns1)C(=O)O
| true
|
CC(C)C1(CCCC2CCCC2)CCCCCC1C
|
c1cc(CCNC2CCCCCC2)sn1
| 283.397
| 75.2479
| 1.39
| 5
| 3
|
CC(C)(C)n1ccnc1CNC[C@@H]1CCC[C@H]1N
| 2,296,909,758
|
UZAZSFCHYHKCSJ-NWDGAFQWSA-N
| 250.39
| 1.855
| 0
| 10
|
CDAE
| null |
CC(C)(C)n1ccnc1CNC[C@@H]1CCC[C@H]1N
| true
|
CC1CCCC1CCCC1CCCC1C(C)(C)C
|
c1c[nH]c(CNCC2CCCC2)n1
| 250.39
| 74.2461
| 1.8551
| 4
| 2
|
CCc1ncc(CN[C@@H]2[C@H]3COC[C@@H]2C[C@@H](N)C3)o1
| 825,103,906
|
YUCDQJLPKDUZQG-XXNDTKQSSA-N
| 265.357
| 1.079
| 0
| 10
|
CDAE
| null |
CCc1ncc(CN[C@H]2[C@@H]3COC[C@H]2C[C@H](N)C3)o1
| false
|
CCC1CCC(CCC2C3CCCC2CC(C)C3)C1
|
c1ncc(CNC2C3CCCC2COC3)o1
| 265.357
| 71.5171
| 1.0789
| 5
| 2
|
C[C@H](N[C@@H]1[C@H]2CC[C@@H]1C[C@H](N)C2)[C@H]1CCC[C@H]1O
| 2,258,032,327
|
VKYDYUAPTZLVCK-PHVIDMSXSA-N
| 252.402
| 1.641
| 0
| 10
|
CDAE
| null |
C[C@H](N[C@H]1[C@@H]2CC[C@H]1C[C@@H](N)C2)[C@H]1CCC[C@H]1O
| false
|
CC1CC2CCC(C1)C2CC(C)C1CCCC1C
|
C1CCC(CNC2C3CCCC2CC3)C1
| 252.402
| 73.1569
| 1.6414
| 3
| 3
|
CCCc1c([C@H](N)c2ccnc(OC)c2F)nnn1C
| 1,923,635,742
|
SEAYQTFTCFNSFR-LLVKDONJSA-N
| 279.319
| 1.358
| 0
| 10
|
CDAE
| null |
CCCc1c([C@H](N)c2ccnc(OC)c2F)nnn1C
| true
|
CCCC1C(C)CCC1C(C)C1CCCC(CC)C1C
|
c1cc(Cc2c[nH]nn2)ccn1
| 279.319
| 71.7754
| 1.3584
| 6
| 1
|
C[C@@H](NC(=O)N1C[C@H]2C[C@@]2(C(=O)O)C1)c1ccoc1
| 1,901,930,212
|
WESQYFRVZBCYTL-ZDSQKVDBSA-N
| 264.281
| 1.457
| 0
| 10
|
CDAE
| null |
C[C@@H](NC(=O)N1C[C@H]2C[C@@]2(C(=O)O)C1)c1ccoc1
| true
|
CC(CC(C)C1CC2CC2(C(C)C)C1)C1CCCC1
|
O=C(NCc1ccoc1)N1CC2CC2C1
| 264.281
| 65.4035
| 1.4567
| 3
| 2
|
CN(C(=O)N1CC[C@@H]2[C@H](C1)[C@H]2C(=O)O)c1ccccc1
| 721,692,619
|
SVUBWNOWNHDNOO-AGIUHOORSA-N
| 274.32
| 1.895
| 0
| 10
|
CDAE
| null |
CN(C(=O)N1CC[C@@H]2[C@H](C1)[C@H]2C(=O)O)c1ccccc1
| true
|
CC(C)C1C2CCC(C(C)C(C)C3CCCCC3)CC21
|
O=C(Nc1ccccc1)N1CCC2CC2C1
| 274.32
| 74.5368
| 1.8953
| 2
| 1
|
C[C@H]1Cc2c(nnn2C[C@H]2CCO[C@H]2C)[C@@H](C)N1
| 2,309,968,418
|
YLFBXYYEQLRXEZ-ZRUFSTJUSA-N
| 250.346
| 1.298
| 0
| 10
|
CDAE
| null |
C[C@@H]1OCC[C@@H]1Cn1nnc2c1C[C@H](C)N[C@@H]2C
| false
|
CC1CC(C)C2CCC(CC3CCCC3C)C2C1
|
C1Cc2c(nnn2CC2CCOC2)CN1
| 250.346
| 68.2597
| 1.2983
| 5
| 1
|
CC(C)OCCN1C(=O)C(C)(C)NC(=O)[C@@H]1C(C)(C)C
| 85,719,969
|
SSWSINCCWGOMNI-LLVKDONJSA-N
| 284.4
| 1.563
| 0
| 10
|
CDAE
| null |
CC(C)OCCN1C(=O)C(C)(C)NC(=O)[C@@H]1C(C)(C)C
| true
|
CC(C)CCCC1C(C(C)(C)C)C(C)CC(C)(C)C1C
|
O=C1CNC(=O)CN1
| 284.4
| 78.2657
| 1.5631
| 3
| 1
|
C[C@H]1[C@H](C)CC[C@H](CN)N1C(=O)[C@@]12CCOC[C@@H]1C2
| 2,332,310,082
|
AKSFUGJWXHSGEC-NLRWUALESA-N
| 266.385
| 1.387
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H](CN)N(C(=O)[C@@]23CCOC[C@@H]2C3)[C@H]1C
| false
|
CCC1CCC(C)C(C)C1C(C)C12CCCCC1C2
|
O=C(N1CCCCC1)C12CCOCC1C2
| 266.385
| 73.5244
| 1.3873
| 3
| 1
|
CC(C)=CC(=O)NC1CN(C(=O)c2cncc3[nH]ccc23)C1
| 1,296,995,372
|
AUSLHAFPVLICNK-UHFFFAOYSA-N
| 298.346
| 1.47
| 0
| 10
|
CDAE
| null |
CC(C)=CC(=O)NC1CN(C(=O)c2cncc3[nH]ccc23)C1
| true
|
CC(C)CC(C)CC1CC(C(C)C2CCCC3CCCC32)C1
|
O=C(c1cncc2[nH]ccc12)N1CCC1
| 298.346
| 83.3589
| 1.4697
| 3
| 2
|
CC(C)N[C@@](CN(C)CC1COC1)(C(=O)O)C(C)C
| 2,269,818,495
|
WVUNGNPCXSRKLJ-CQSZACIVSA-N
| 272.389
| 1.042
| 0
| 10
|
CDAE
| null |
CC(C)N[C@@](CN(C)CC1COC1)(C(=O)O)C(C)C
| true
|
CC(C)CC(CC(C)CC1CCC1)(C(C)C)C(C)C
|
C1COC1
| 272.389
| 75.2825
| 1.042
| 4
| 2
|
COCC1=CCN(C(=O)c2nc(C(C)(C)C)n[nH]2)CC1
| 122,388,477
|
ZNZKCGFAJVZRNE-UHFFFAOYSA-N
| 278.356
| 1.521
| 0
| 10
|
CDAE
| null |
COCC1=CCN(C(=O)c2nc(C(C)(C)C)n[nH]2)CC1
| true
|
CCCC1CCC(C(C)C2CCC(C(C)(C)C)C2)CC1
|
O=C(c1ncn[nH]1)N1CC=CCC1
| 278.356
| 75.5622
| 1.5209
| 4
| 1
|
COc1nn(C)cc1CN1CC[C@@H]2CC[C@@H](O)C[C@H]2C1
| 2,204,109,685
|
HUPGKWLXTXGNPT-SGMGOOAPSA-N
| 279.384
| 1.412
| 0
| 10
|
CDAE
| null |
COc1nn(C)cc1CN1CC[C@@H]2CC[C@@H](O)C[C@H]2C1
| true
|
CCC1CC(C)CC1CC1CCC2CCC(C)CC2C1
|
c1n[nH]cc1CN1CCC2CCCCC2C1
| 279.384
| 76.4918
| 1.4116
| 5
| 1
|
C[C@H]1C[C@H](N(C)C(=O)N[C@@H]2CC[C@H]2C(=O)O)C[C@@H](C)O1
| 2,205,814,680
|
JJUONCNJZLYYHR-IYKVGLELSA-N
| 284.356
| 1.447
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H](N(C)C(=O)N[C@@H]2CC[C@H]2C(=O)O)C[C@H](C)O1
| false
|
CC1CC(C)CC(C(C)C(C)CC2CCC2C(C)C)C1
|
O=C(NC1CCC1)NC1CCOCC1
| 284.356
| 73.4735
| 1.447
| 3
| 2
|
CCN[C@](COC[C@@H]1CC12CCC2)(C(N)=O)C1CC1
| 2,341,398,174
|
QOGXFAQCNKGVNK-WFASDCNBSA-N
| 266.385
| 1.437
| 0
| 10
|
CDAE
| null |
CCN[C@](COC[C@@H]1CC12CCC2)(C(N)=O)C1CC1
| true
|
CCCC(CCCC1CC12CCC2)(C(C)C)C1CC1
|
C1CC2(C1)CC2COCCC1CC1
| 266.385
| 73.5361
| 1.4368
| 3
| 2
|
C[C@H](C[C@H](O)c1ccco1)NC(=O)N[C@H]1CCCOC1
| 247,701,954
|
UUKLZADGSHIXID-WOPDTQHZSA-N
| 282.34
| 1.57
| 0
| 10
|
CDAE
| null |
C[C@H](C[C@H](O)c1ccco1)NC(=O)N[C@H]1CCCOC1
| true
|
CC(CC(C)CC(C)C1CCCC1)CC1CCCCC1
|
O=C(NCCCc1ccco1)NC1CCCOC1
| 282.34
| 73.2552
| 1.5698
| 4
| 3
|
COCCCNC(=O)CN1CC[C@H]2C(F)(F)[C@@]2(C)C1
| 1,883,612,555
|
YJSMFMVNGSFZEJ-PWSUYJOCSA-N
| 276.327
| 1.116
| 0
| 10
|
CDAE
| null |
COCCCNC(=O)CN1CC[C@H]2C(F)(F)[C@@]2(C)C1
| true
|
CCCCCCC(C)CC1CCC2C(C)(C)C2(C)C1
|
C1CC2CC2CN1
| 276.327
| 67.1037
| 1.1162
| 3
| 1
|
N[C@H](CC12COCC(C1)C2)[C@]1(O)COC[C@@H]1CC1CC1
| 2,236,331,293
|
HXNPXRQCWLLIEW-BJWPUDQFSA-N
| 281.396
| 1.308
| 0
| 10
|
CDAE
| null |
N[C@H](CC12COCC(C1)C2)[C@]1(O)COC[C@@H]1CC1CC1
| true
|
CC(CC12CCCC(C1)C2)C1(C)CCCC1CC1CC1
|
C1CC1CC1COCC1CCC12COCC(C1)C2
| 281.396
| 75.1682
| 1.308
| 4
| 2
|
NCCc1ccccc1-c1nc2cnc(O)[nH]c-2n1
| 2,097,518,306
|
FCEAOVKEWRRVLX-UHFFFAOYSA-N
| 255.281
| 1.178
| 0
| 10
|
CDAE
| null |
NCCc1ccccc1-c1nc2cnc(O)[nH]c-2n1
| true
|
CCCC1CCCCC1C1CC2CCC(C)CC2C1
|
c1ccc(-c2nc3cnc[nH]c-3n2)cc1
| 255.281
| 70.6589
| 1.1783
| 5
| 3
|
CC(C(=O)NCC1(O)CN(CC2CCC2)C1)=C1CCCC1
| 1,733,498,078
|
CTYIEQWSCGNVRZ-UHFFFAOYSA-N
| 292.423
| 1.84
| 0
| 10
|
CDAE
| null |
CC(C(=O)NCC1(O)CN(CC2CCC2)C1)=C1CCCC1
| true
|
CC(CCC1(C)CC(CC2CCC2)C1)C(C)C1CCCC1
|
O=C(C=C1CCCC1)NCC1CN(CC2CCC2)C1
| 292.423
| 82.9085
| 1.8399
| 3
| 2
|
CN[C@H](C(C)C)[C@@H](O)c1cc(N2CCCC2)ncn1
| 2,118,401,135
|
QPINUPPNDXBKMU-KGLIPLIRSA-N
| 264.373
| 1.354
| 0
| 10
|
CDAE
| null |
CN[C@H](C(C)C)[C@@H](O)c1cc(N2CCCC2)ncn1
| true
|
CCC(C(C)C)C(C)C1CCCC(C2CCCC2)C1
|
c1cc(N2CCCC2)ncn1
| 264.373
| 76.1245
| 1.3542
| 5
| 2
|
CCCN[C@H](c1cn(CC)nn1)[C@]1(O)CCS[C@@H](C)C1
| 2,151,669,691
|
XKHZGTQTZKFHBL-YUTCNCBUSA-N
| 298.456
| 1.985
| 0
| 10
|
CDAE
| null |
CCCN[C@H](c1cn(CC)nn1)[C@]1(O)CCS[C@@H](C)C1
| true
|
CCCCC(C1CCC(CC)C1)C1(C)CCCC(C)C1
|
c1[nH]nnc1CC1CCSCC1
| 298.456
| 82.8345
| 1.9853
| 6
| 2
|
CN[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CC[C@@H]3C[C@H]32)C[C@H]1C
| 2,040,233,152
|
VHRXJCCCYAKDPI-KLVXDSBYSA-N
| 250.386
| 1.877
| 0
| 10
|
CDAE
| null |
CN[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CC[C@@H]3C[C@H]32)C[C@H]1C
| true
|
CCC1CC(C)C(C(C)C2CCC3CC32)CC1C
|
O=C(C1CCC2CC21)N1CCCCC1
| 250.386
| 72.1247
| 1.8774
| 2
| 1
|
Cc1cnc([C@H](N)[C@H](O)[C@H]2[C@H]3CCCC[C@H]32)c(C)n1
| 2,336,127,286
|
PZRYDGRQRYHJKB-WHRXGGIHSA-N
| 261.369
| 1.89
| 0
| 10
|
CDAE
| null |
Cc1cnc([C@H](N)[C@H](O)[C@@H]2[C@@H]3CCCC[C@@H]32)c(C)n1
| false
|
CC1CCC(C(C)C(C)C2C3CCCCC32)C(C)C1
|
c1cnc(CCC2C3CCCCC32)cn1
| 261.369
| 73.3792
| 1.89034
| 4
| 2
|
Cc1nc([C@]2(OCC(=O)O)CCNCC[C@H]2C)cn1C
| 2,291,628,957
|
RTXFCYCEXMYYKM-YGRLFVJLSA-N
| 281.356
| 1.045
| 0
| 10
|
CDAE
| null |
Cc1nc([C@]2(OCC(=O)O)CCNCC[C@H]2C)cn1C
| true
|
CC(C)CCC1(C2CC(C)C(C)C2)CCCCCC1C
|
c1nc(C2CCCNCC2)c[nH]1
| 281.356
| 74.4785
| 1.04452
| 5
| 2
|
NN[C@@H](c1cnn2c1CCCC2)[C@@H]1O[C@H]2CC[C@H]1C2
| 2,352,557,304
|
RNCGXCGSGQBDDD-TXFQPVFDSA-N
| 262.357
| 1.291
| 0
| 10
|
CDAE
| null |
NN[C@@H](c1cnn2c1CCCC2)[C@@H]1O[C@H]2CC[C@H]1C2
| true
|
CCC(C1CC2CCC1C2)C1CCC2CCCCC21
|
c1nn2c(c1CC1OC3CCC1C3)CCCC2
| 262.357
| 71.2311
| 1.2913
| 5
| 2
|
CC(C)OC[C@H](O)CCC[C@@H]1CCS(=O)(=O)C1
| 1,949,939,434
|
IEAPYEZARRQGRQ-VXGBXAGGSA-N
| 264.387
| 1.377
| 0
| 10
|
CDAE
| null |
CC(C)OC[C@H](O)CCC[C@@H]1CCS(=O)(=O)C1
| true
|
CC(C)CCC(C)CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 264.387
| 67.7066
| 1.3773
| 4
| 1
|
N[C@H](C[C@H](O)C1CCS(=O)(=O)CC1)C1CCCC1
| 718,803,089
|
KWXAECSAHOOVKJ-OLZOCXBDSA-N
| 275.414
| 1.08
| 0
| 10
|
CDAE
| null |
N[C@H](C[C@H](O)C1CCS(=O)(=O)CC1)C1CCCC1
| true
|
CC(CC(C)C1CCC(C)(C)CC1)C1CCCC1
|
O=S1(=O)CCC(CCCC2CCCC2)CC1
| 275.414
| 71.935
| 1.0797
| 4
| 2
|
Cc1nn[nH]c1CN[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C
| 1,886,793,752
|
GOMFOBBIBZVZRE-MNOVXSKESA-N
| 295.387
| 1.649
| 0
| 10
|
CDAE
| null |
Cc1nn[nH]c1CN[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C
| true
|
CC(CC1CCCC1CCC1CCCC1C)CC(C)(C)C
|
c1nn[nH]c1CNC1CCCC1
| 295.387
| 78.7561
| 1.64852
| 5
| 3
|
CCCCC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CC[C@H](CC)O2)C1
| 1,385,983,809
|
WRTPROXVVMWRKV-CRWXNKLISA-N
| 296.411
| 1.898
| 0
| 10
|
CDAE
| null |
CCCCC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CC[C@H](CC)O2)C1
| true
|
CCCCC(C)CC1CC(CC(C)C2CCC(CC)C2)C1
|
O=C(NC1CCC1)C1CCCO1
| 296.411
| 80.8064
| 1.8976
| 3
| 2
|
CCC1(N(C)C)CCN(CC[C@H](N)C2CC2)CC1
| 715,212,392
|
FTGGHXDXGKONPH-AWEZNQCLSA-N
| 253.434
| 1.92
| 0
| 10
|
CDAE
| null |
CCC1(N(C)C)CCN(CC[C@H](N)C2CC2)CC1
| true
|
CCC1(C(C)C)CCC(CCC(C)C2CC2)CC1
|
C1CCN(CCCC2CC2)CC1
| 253.434
| 77.6994
| 1.92
| 3
| 1
|
CC1(C)C[C@@H](CC(=O)N2CCC[C@@H]2CNC2CC2)CO1
| 2,159,413,811
|
GGFSNHXHOVOBNA-TZMCWYRMSA-N
| 280.412
| 1.935
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@@H](CC(=O)N2CCC[C@@H]2CNC2CC2)CO1
| true
|
CC(CC1CCC(C)(C)C1)C1CCCC1CCC1CC1
|
O=C(CC1CCOC1)N1CCCC1CNC1CC1
| 280.412
| 78.5147
| 1.9346
| 3
| 1
|
CO[C@H](C)C(=O)NCC1(NC(=O)[C@H](C)CC(C)(C)C)CC1
| 1,410,678,984
|
GRGOVGRRTLXAES-VXGBXAGGSA-N
| 298.427
| 1.859
| 0
| 10
|
CDAE
| null |
CO[C@H](C)C(=O)NCC1(NC(=O)[C@H](C)CC(C)(C)C)CC1
| true
|
CCC(C)C(C)CCC1(CC(C)C(C)CC(C)(C)C)CC1
|
C1CC1
| 298.427
| 82.8244
| 1.8586
| 3
| 2
|
CC(C)(N)c1noc(CO[C@@H]2CCC[C@H]3C[C@H]32)n1
| 2,085,833,258
|
VYSFNYPQAQIMDR-IVZWLZJFSA-N
| 251.33
| 1.969
| 0
| 10
|
CDAE
| null |
CC(C)(N)c1noc(CO[C@@H]2CCC[C@H]3C[C@H]32)n1
| true
|
CC(C)(C)C1CCC(CCC2CCCC3CC23)C1
|
c1noc(COC2CCCC3CC32)n1
| 251.33
| 65.5364
| 1.9686
| 5
| 1
|
CNCc1ccc(C(=O)N[C@@H]2CCCCC[C@H]2O)o1
| 724,867,898
|
LRBCLCKDNZVXFE-VXGBXAGGSA-N
| 266.341
| 1.422
| 0
| 10
|
CDAE
| null |
CNCc1ccc(C(=O)N[C@@H]2CCCCC[C@H]2O)o1
| true
|
CCCC1CCC(C(C)CC2CCCCCC2C)C1
|
O=C(NC1CCCCCC1)c1ccco1
| 266.341
| 71.8177
| 1.4224
| 4
| 3
|
C[C@@](NCC1(CF)CCC1)(C(=O)O)[C@@H]1CCCN1
| 2,324,729,116
|
UWJAOAYHUWJOPF-JQWIXIFHSA-N
| 258.337
| 1.311
| 0
| 10
|
CDAE
| null |
C[C@@](NCC1(CF)CCC1)(C(=O)O)[C@@H]1CCCN1
| true
|
CCC1(CCC(C)(C(C)C)C2CCCC2)CCC1
|
C1CC(CNCC2CCCN2)C1
| 258.337
| 67.3272
| 1.3111
| 3
| 3
|
CC(=O)N[C@H](C)C[C@H](C)NC(=O)Cc1ncccc1F
| 1,428,539,912
|
RTKMZWVWUXVSBZ-ZJUUUORDSA-N
| 281.331
| 1.183
| 0
| 10
|
CDAE
| null |
CC(=O)N[C@H](C)C[C@H](C)NC(=O)Cc1ncccc1F
| true
|
CC(C)CC(C)CC(C)CC(C)CC1CCCCC1C
|
c1ccncc1
| 281.331
| 73.3994
| 1.1826
| 3
| 2
|
CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCC(F)(F)C1
| 650,319,220
|
XFVGHYIAOVSDBI-NSHDSACASA-N
| 288.338
| 1.891
| 0
| 10
|
CDAE
| null |
CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCC(F)(F)C1
| true
|
CC(C)C(C)C1CCCC1C(C)C1CCCC(C)(C)C1
|
O=C(C1CCCN1)N1CCCCC1
| 288.338
| 70.334
| 1.8911
| 2
| 0
|
O=C1C[C@@H](CO)CN1[C@@H]1CCN(c2ccccc2)C1
| 259,412,724
|
SKWPPWIMTUDQOJ-TZMCWYRMSA-N
| 260.337
| 1.106
| 0
| 10
|
CDAE
| null |
O=C1C[C@@H](CO)CN1[C@@H]1CCN(c2ccccc2)C1
| true
|
CCC1CC(C)C(C2CCC(C3CCCCC3)C2)C1
|
O=C1CCCN1C1CCN(c2ccccc2)C1
| 260.337
| 73.9658
| 1.1061
| 3
| 1
|
CC[C@@H]1N[C@@H]([C@H](C)F)C(=O)N1CC[C@@H]1OCC[C@@H]1C
| 2,331,925,365
|
MFEADUAHEPUKRV-NWBUJAPZSA-N
| 272.364
| 1.696
| 0
| 10
|
CDAE
| null |
CC[C@@H]1N[C@@H]([C@H](C)F)C(=O)N1CC[C@@H]1OCC[C@@H]1C
| true
|
CCC1CC(C(C)C)C(C)C1CCC1CCCC1C
|
O=C1CNCN1CCC1CCCO1
| 272.364
| 71.4237
| 1.696
| 3
| 1
|
N[C@H]1CN(C(=O)CN2CCCCC2)CC[C@@H]1C(F)(F)F
| 2,148,793,413
|
KORUQDHOPHRYKG-QWRGUYRKSA-N
| 293.333
| 1.21
| 0
| 10
|
CDAE
| null |
N[C@H]1CN(C(=O)CN2CCCCC2)CC[C@@H]1C(F)(F)F
| true
|
CC(CC1CCCCC1)C1CCC(C(C)(C)C)C(C)C1
|
O=C(CN1CCCCC1)N1CCCCC1
| 293.333
| 69.0084
| 1.2104
| 3
| 1
|
CO[C@H]1CCNC[C@H]1C(=O)c1ccc2nccn2c1
| 2,127,493,420
|
XPTYMKFYMCLGIA-NEPJUHHUSA-N
| 259.309
| 1.142
| 0
| 10
|
CDAE
| null |
CO[C@H]1CCNC[C@H]1C(=O)c1ccc2nccn2c1
| true
|
CCC1CCCCC1C(C)C1CCC2CCCC2C1
|
O=C(c1ccc2nccn2c1)C1CCCNC1
| 259.309
| 71.2962
| 1.1415
| 5
| 1
|
O=C(O[C@H]1CCCNC1)N1[C@H]2CCC[C@H]1COC2
| 2,077,941,820
|
XJHFDFILCYEAOK-SRVKXCTJSA-N
| 254.33
| 1.128
| 0
| 10
|
CDAE
| null |
O=C(O[C@H]1CCCNC1)N1[C@H]2CCC[C@H]1COC2
| true
|
CC(CC1CCCCC1)C1C2CCCC1CCC2
|
O=C(OC1CCCNC1)N1C2CCCC1COC2
| 254.33
| 66.4577
| 1.1283
| 4
| 1
|
C[C@@H]1[C@@H]2OCC[C@H]2[C@@]1(CN)N(C)Cc1nccs1
| 2,029,328,050
|
QZJJPTWQCKGBMP-AAXDQBDMSA-N
| 267.398
| 1.327
| 0
| 10
|
CDAE
| null |
C[C@@H]1[C@@H]2OCC[C@H]2[C@@]1(CN)N(C)Cc1nccs1
| true
|
CCC1(C(C)CC2CCCC2)C(C)C2CCCC21
|
c1csc(CNC2CC3OCCC23)n1
| 267.398
| 72.3774
| 1.3272
| 5
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.