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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H]1CN(C[C@H](O)c2cccc(C(N)=S)c2)CC[C@H]1O
| 402,139,983
|
KHAJPVMWADGBAG-HONMWMINSA-N
| 294.42
| 1.057
| 0
| 10
|
CDAE
| null |
C[C@@H]1CN(C[C@H](O)c2cccc(C(N)=S)c2)CC[C@H]1O
| true
|
CC(C)C1CCCC(C(C)CC2CCC(C)C(C)C2)C1
|
c1ccc(CCN2CCCCC2)cc1
| 294.42
| 83.517
| 1.0569
| 4
| 3
|
CSCC1(C[C@@H](NN)c2cnc3n2CCOC3)CC1
| 694,955,531
|
OWWRQCIDXVFHHO-SNVBAGLBSA-N
| 282.413
| 1.451
| 0
| 10
|
CDAE
| null |
CSCC1(C[C@@H](NN)c2cnc3n2CCOC3)CC1
| true
|
CCCC1(CC(CC)C2CCC3CCCCC32)CC1
|
c1nc2n(c1CCC1CC1)CCOC2
| 282.413
| 76.6131
| 1.451
| 6
| 2
|
C[C@@H]1C[C@H](O)[C@@H](C)N(C(=O)N2CCCC[C@@H]2C(=O)O)C1
| 2,235,874,699
|
AMZWNKFXRUSODN-KKOKHZNYSA-N
| 284.356
| 1.137
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](O)[C@@H](C)N(C(=O)N2CCCC[C@@H]2C(=O)O)C1
| true
|
CC1CC(C)C(C)C(C(C)C2CCCCC2C(C)C)C1
|
O=C(N1CCCCC1)N1CCCCC1
| 284.356
| 73.3326
| 1.1367
| 3
| 2
|
Cc1nc(CNC2CC2)n(C[C@@H](O)P(C)(C)=O)c1C
| 2,228,900,060
|
RYTRTEOEUBJXOO-ZDUSSCGKSA-N
| 285.328
| 1.693
| 0
| 10
|
CDAE
| null |
Cc1nc(CNC2CC2)n(C[C@@H](O)P(C)(C)=O)c1C
| true
|
CC1CC(CCC2CC2)C(CC(C)C(C)(C)C)C1C
|
c1c[nH]c(CNC2CC2)n1
| 285.328
| 77.024
| 1.69304
| 5
| 2
|
CCc1cnc([C@@H](NC)[C@H](O)c2ncccc2F)nc1
| 2,182,625,534
|
FYUDEGKSBLGNOT-QWHCGFSZSA-N
| 276.315
| 1.567
| 0
| 10
|
CDAE
| null |
CCc1cnc([C@@H](NC)[C@H](O)c2ncccc2F)nc1
| true
|
CCC1CCC(C(CC)C(C)C2CCCCC2C)CC1
|
c1ccc(CCc2ncccn2)nc1
| 276.315
| 72.3655
| 1.5672
| 5
| 2
|
Cc1nn(C)cc1CNCCn1c(C)nc(C)c1C
| 2,128,010,772
|
ORTKJZXKAOYDRH-UHFFFAOYSA-N
| 261.373
| 1.64
| 0
| 10
|
CDAE
| null |
Cc1nn(C)cc1CNCCn1c(C)nc(C)c1C
| true
|
CC1CC(C)C(CCCCC2C(C)CC(C)C2C)C1
|
c1cn(CCNCc2cn[nH]c2)cn1
| 261.373
| 76.0897
| 1.64008
| 5
| 1
|
N[C@@H]1C[C@@H](C(=O)NC2CCC(CO)CC2)C12CCC2
| 1,876,863,248
|
XATATCWPFBUBKY-IFWUJCSASA-N
| 266.385
| 1.171
| 0
| 10
|
CDAE
| null |
N[C@@H]1C[C@@H](C(=O)NC2CCC(CO)CC2)C12CCC2
| true
|
CCC1CCC(CC(C)C2CC(C)C23CCC3)CC1
|
O=C(NC1CCCCC1)C1CCC12CCC2
| 266.385
| 73.3409
| 1.1712
| 3
| 3
|
Cc1ncsc1[C@H](O)[C@H](N)c1ncc2n1CCC2
| 2,316,542,593
|
RGEIZDWLRVVKHS-VHSXEESVSA-N
| 264.354
| 1.328
| 0
| 10
|
CDAE
| null |
Cc1ncsc1[C@H](O)[C@H](N)c1ncc2n1CCC2
| true
|
CC1CCCC1C(C)C(C)C1CCC2CCCC21
|
c1ncc(CCc2ncc3n2CCC3)s1
| 264.354
| 69.2872
| 1.32762
| 6
| 2
|
Cc1ccc(CNC(=O)C[C@@H]2C[C@H](N)CCO2)o1
| 1,966,804,270
|
LOKNXNKWDVAHFZ-PWSUYJOCSA-N
| 252.314
| 1.101
| 0
| 10
|
CDAE
| null |
Cc1ccc(CNC(=O)C[C@@H]2C[C@H](N)CCO2)o1
| true
|
CC1CCC(CCC(C)CC2CCCC(C)C2)C1
|
O=C(CC1CCCCO1)NCc1ccco1
| 252.314
| 66.8581
| 1.10062
| 4
| 2
|
O=C(CN[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21)N1CCOCC1
| 2,281,171,719
|
SBQLIUXNSHCLPT-IPVBOJNNSA-N
| 278.396
| 1.26
| 0
| 10
|
CDAE
| null |
O=C(CN[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21)N1CCOCC1
| true
|
CC(CCC1CCC2C3CCC(C3)C12)C1CCCCC1
|
O=C(CNC1CCC2C3CCC(C3)C12)N1CCOCC1
| 278.396
| 76.2347
| 1.2595
| 3
| 1
|
C[C@H]1CN(CCOCCOc2ccccc2)CC[C@@H]1CN
| 923,499,994
|
PUAQVKRIZXNHMZ-JKSUJKDBSA-N
| 292.423
| 1.999
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(CCOCCOc2ccccc2)CC[C@@H]1CN
| true
|
CCC1CCC(CCCCCCC2CCCCC2)CC1C
|
c1ccc(OCCOCCN2CCCCC2)cc1
| 292.423
| 85.5214
| 1.9987
| 4
| 1
|
C[C@@H]1CNC[C@@]1(C)COC[C@@H]1NC(=O)CC1(C)C
| 2,056,103,967
|
SICGFWGFIJBFLR-SUNKGSAMSA-N
| 254.374
| 1.163
| 0
| 10
|
CDAE
| null |
C[C@@H]1CNC[C@@]1(C)COC[C@@H]1NC(=O)CC1(C)C
| true
|
CC1CC(CCCC2(C)CCCC2C)C(C)(C)C1
|
O=C1CCC(COCC2CCNC2)N1
| 254.374
| 71.2884
| 1.1633
| 3
| 2
|
CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](N)CSC
| 2,157,834,444
|
JIKCNFPLCDCMAF-LLVKDONJSA-N
| 296.392
| 1.454
| 0
| 10
|
CDAE
| null |
CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](N)CSC
| true
|
CCCC(C)C(C)C(CC)CC1CCC2CCCC2C1
|
c1ccc2c(c1)OCO2
| 296.392
| 80.0134
| 1.4541
| 5
| 1
|
NC(=O)NC(=O)OCCCN1CCC12CCCC2
| 844,358,947
|
FLSAFIBUMJPCQW-UHFFFAOYSA-N
| 255.318
| 1.2
| 0
| 10
|
CDAE
| null |
NC(=O)NC(=O)OCCCN1CCC12CCCC2
| true
|
CC(C)CC(C)CCCCC1CCC12CCCC2
|
C1CCC2(C1)CCN2
| 255.318
| 66.0731
| 1.1999
| 4
| 2
|
CCCN[C@H](c1ncnn1CC)[C@]1(O)CCC[C@H]1OC
| 2,148,471,566
|
NBVZKTAJAXIUOU-BZPMIXESSA-N
| 282.388
| 1.269
| 0
| 10
|
CDAE
| null |
CCCN[C@H](c1ncnn1CC)[C@]1(O)CCC[C@H]1OC
| true
|
CCCCC(C1CCCC1CC)C1(C)CCCC1CC
|
c1n[nH]c(CC2CCCC2)n1
| 282.388
| 76.3285
| 1.2687
| 6
| 2
|
CC1CC(=O)N([C@@H]2CCC[C@H]3CNC[C@@H]32)C(=O)C1
| 2,032,047,740
|
PXCAFTNBNRFHKC-SDDRHHMPSA-N
| 250.342
| 1.16
| 0
| 10
|
CDAE
| null |
CC1CC(=O)N([C@@H]2CCC[C@H]3CNC[C@@H]32)C(=O)C1
| true
|
CC1CC(C)C(C2CCCC3CCCC32)C(C)C1
|
O=C1CCCC(=O)N1C1CCCC2CNCC21
| 250.342
| 67.7397
| 1.1596
| 3
| 1
|
CCCCN(CC(=O)O)C(=O)N(CC)[C@@H]1CCC[C@H]1O
| 2,232,433,239
|
JPCPZAJIFLRUOG-VXGBXAGGSA-N
| 286.372
| 1.528
| 0
| 10
|
CDAE
| null |
CCCCN(CC(=O)O)C(=O)N(CC)[C@@H]1CCC[C@H]1O
| true
|
CCCCC(CC(C)C)C(C)C(CC)C1CCCC1C
|
C1CCCC1
| 286.372
| 75.5386
| 1.5284
| 3
| 2
|
C[C@@H](N)CCC(=O)N[C@@H](C(F)F)C1CCOCC1
| 2,223,259,762
|
PFVZEPDHJNPEST-LDYMZIIASA-N
| 264.316
| 1.29
| 0
| 10
|
CDAE
| null |
C[C@@H](N)CCC(=O)N[C@@H](C(F)F)C1CCOCC1
| true
|
CC(C)CCC(C)CC(C(C)C)C1CCCCC1
|
C1CCOCC1
| 264.316
| 64.3611
| 1.2903
| 3
| 2
|
C[C@@H]1CCCN(C(=O)NC[C@]23CC[C@@H]2CNC3)C1
| 2,080,553,072
|
NLMUTVZHYOXLBG-YRGRVCCFSA-N
| 251.374
| 1.428
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCCN(C(=O)NC[C@]23CC[C@@H]2CNC3)C1
| true
|
CC1CCCC(C(C)CCC23CCCC2CC3)C1
|
O=C(NCC12CCC1CNC2)N1CCCCC1
| 251.374
| 71.3964
| 1.4275
| 2
| 2
|
C[C@@]1([C@H](CC2CS(=O)(=O)C2)OCCN)CCCS1
| 2,262,475,101
|
FOXNODXCXFHZAG-RYUDHWBXSA-N
| 293.454
| 1.051
| 0
| 10
|
CDAE
| null |
C[C@@]1([C@H](CC2CS(=O)(=O)C2)OCCN)CCCS1
| true
|
CCCCC(CC1CC(C)(C)C1)C1(C)CCCC1
|
O=S1(=O)CC(CCC2CCCS2)C1
| 293.454
| 75.6522
| 1.0507
| 5
| 1
|
CCOc1ncc(CNC[C@@H]2C[C@@H]3NCCO[C@@H]3C2)s1
| 2,239,962,376
|
MISKVRGIKQVIEK-KGYLQXTDSA-N
| 297.424
| 1.398
| 0
| 10
|
CDAE
| null |
CCOc1ncc(CNC[C@@H]2C[C@@H]3NCCO[C@@H]3C2)s1
| true
|
CCCC1CCC(CCCC2CC3CCCCC3C2)C1
|
c1ncc(CNCC2CC3NCCOC3C2)s1
| 297.424
| 79.2444
| 1.3984
| 6
| 2
|
COc1sccc1C(=O)[C@@]12CCCO[C@H]1CNC2
| 2,221,329,912
|
RMBIRMBYNWFIHN-GXFFZTMASA-N
| 267.35
| 1.708
| 0
| 10
|
CDAE
| null |
COc1sccc1C(=O)[C@@]12CCCO[C@H]1CNC2
| true
|
CCC1CCCC1C(C)C12CCCCC1CCC2
|
O=C(c1ccsc1)C12CCCOC1CNC2
| 267.35
| 69.4782
| 1.708
| 5
| 1
|
CCN[C@@H](CN1C[C@](C)(C(F)F)CC1=O)C1(F)CC1
| 2,138,938,788
|
MRVPOTBSZRPOQG-JOYOIKCWSA-N
| 278.318
| 1.97
| 0
| 10
|
CDAE
| null |
CCN[C@@H](CN1C[C@](C)(C(F)F)CC1=O)C1(F)CC1
| true
|
CCCC(CC1CC(C)(C(C)C)CC1C)C1(C)CC1
|
O=C1CCCN1CCC1CC1
| 278.318
| 65.8457
| 1.9703
| 2
| 1
|
CO[C@H]1CCCN(C2C[C@H]3CSC[C@@H](C2)N3)CC1
| 2,258,005,647
|
XUNPQOCFPVLADK-PIGZVRMJSA-N
| 270.442
| 1.723
| 0
| 10
|
CDAE
| null |
CO[C@H]1CCCN(C2C[C@H]3CSC[C@@H](C2)N3)CC1
| true
|
CCC1CCCC(C2CC3CCCC(C3)C2)CC1
|
C1CCCN(C2CC3CSCC(C2)N3)CC1
| 270.442
| 77.2797
| 1.7233
| 4
| 1
|
O=C(N1CC[C@@H](OCCO)C1)C1(F)CC2(CCC2)C1
| 1,974,238,358
|
AVBYNQQZKBRPAM-LLVKDONJSA-N
| 271.332
| 1.269
| 0
| 10
|
CDAE
| null |
O=C(N1CC[C@@H](OCCO)C1)C1(F)CC2(CCC2)C1
| true
|
CCCCC1CCC(C(C)C2(C)CC3(CCC3)C2)C1
|
O=C(C1CC2(CCC2)C1)N1CCCC1
| 271.332
| 67.3798
| 1.2686
| 3
| 1
|
C[C@H]1C[C@H]2CN(C(=O)c3csc(C(=O)O)n3)CCN2C1
| 1,876,176,691
|
IQNGAGUSCZVBQD-IUCAKERBSA-N
| 295.364
| 1.008
| 0
| 10
|
CDAE
| null |
C[C@H]1C[C@H]2CN(C(=O)c3csc(C(=O)O)n3)CCN2C1
| true
|
CC1CC2CCC(C(C)C3CCC(C(C)C)C3)CC2C1
|
O=C(c1cscn1)N1CCN2CCCC2C1
| 295.364
| 74.1188
| 1.0075
| 5
| 1
|
CC[C@@H](C)Nc1cc(C(=O)NCCN(C)C)nc(C)n1
| 244,454,731
|
ZDVVMZORALGDEW-SNVBAGLBSA-N
| 279.388
| 1.287
| 0
| 10
|
CDAE
| null |
CC[C@@H](C)Nc1cc(C(=O)NCCN(C)C)nc(C)n1
| true
|
CCC(C)CC1CC(C)CC(C(C)CCCC(C)C)C1
|
c1cncnc1
| 279.388
| 81.0319
| 1.28682
| 5
| 2
|
O=C(O)[C@H]1C=CCN1Cc1nnc(C2CC2)s1
| 2,013,591,356
|
TUEMWVPTSCRDBJ-MRVPVSSYSA-N
| 251.311
| 1.241
| 0
| 10
|
CDAE
| null |
O=C(O)[C@H]1C=CCN1Cc1nnc(C2CC2)s1
| true
|
CC(C)C1CCCC1CC1CCC(C2CC2)C1
|
C1=CCN(Cc2nnc(C3CC3)s2)C1
| 251.311
| 62.8578
| 1.2405
| 5
| 1
|
C[C@@H]1CC[C@H](CN2CCO[C@@H]3C[C@H](CO)C[C@H]32)OC1
| 2,135,045,116
|
JXCBCMYAYQCQNB-KJWHEZOQSA-N
| 269.385
| 1.273
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H](CN2CCO[C@@H]3C[C@H](CO)C[C@H]32)OC1
| true
|
CCC1CC2CCCC(CC3CCC(C)CC3)C2C1
|
C1CCC(CN2CCOC3CCCC32)OC1
| 269.385
| 73.0488
| 1.2732
| 4
| 1
|
CS[C@@H](C)C(=O)OCC1C[C@@H]2CC[C@H](C1)S2(=O)=O
| 1,773,271,245
|
MFTFFSWFQHCAGE-OFLUOSHYSA-N
| 292.422
| 1.637
| 0
| 10
|
CDAE
| null |
CS[C@@H](C)C(=O)OCC1C[C@H]2CC[C@@H](C1)S2(=O)=O
| false
|
CCC(C)C(C)CCC1CC2CCC(C1)C2(C)C
|
O=S1(=O)C2CCCC1CC2
| 292.422
| 72.3898
| 1.6369
| 5
| 0
|
O=S(=O)(C[C@H]1N[C@@H]2CC[C@H]1C2)NCC(C1CC1)C1CC1
| 2,178,690,347
|
ZYVVSWWAIWTQAU-GZBFAFLISA-N
| 298.452
| 1.483
| 0
| 10
|
CDAE
| null |
O=S(=O)(C[C@H]1N[C@@H]2CC[C@H]1C2)NCC(C1CC1)C1CC1
| true
|
CC(C)(CCC(C1CC1)C1CC1)CC1CC2CCC1C2
|
O=S(=O)(CC1NC2CCC1C2)NCC(C1CC1)C1CC1
| 298.452
| 78.7802
| 1.4825
| 3
| 2
|
CC(C)(C)[C@@H]1C[C@@H]1NC(=O)NO[C@H](C(=O)O)C1CC1
| 2,135,464,481
|
IAMKDBCKHKDWAM-UTLUCORTSA-N
| 270.329
| 1.515
| 0
| 10
|
CDAE
| null |
CC(C)(C)[C@@H]1C[C@@H]1NC(=O)NO[C@H](C(=O)O)C1CC1
| true
|
CC(CCC(C(C)C)C1CC1)CC1CC1C(C)(C)C
|
O=C(NOCC1CC1)NC1CC1
| 270.329
| 68.2502
| 1.515
| 3
| 3
|
O=S1(=O)CCC[C@H]1CO[C@@H]1CC[C@H]2CCN[C@@H]1C2
| 2,310,083,355
|
YLQLADFUTLCOMD-WUHRBBMRSA-N
| 273.398
| 1.111
| 0
| 10
|
CDAE
| null |
O=S1(=O)CCC[C@H]1CO[C@@H]1CC[C@H]2CCN[C@@H]1C2
| true
|
CC1(C)CCCC1CCC1CCC2CCCC1C2
|
O=S1(=O)CCCC1COC1CCC2CCNC1C2
| 273.398
| 70.2975
| 1.1108
| 4
| 1
|
C[C@H]1CCCCCCN1S(=O)(=O)c1c[nH][nH]c1=N
| 2,057,068,045
|
YPVKXCHTHQUQSF-VIFPVBQESA-N
| 272.374
| 1.166
| 0
| 10
|
CDAE
| null |
C[C@H]1CCCCCCN1S(=O)(=O)c1c[nH][nH]c1=N
| true
|
CC1CCCCCCC1C(C)(C)C1CCCC1C
|
N=c1[nH][nH]cc1S(=O)(=O)N1CCCCCCC1
| 272.374
| 67.4369
| 1.16557
| 3
| 3
|
CCCN(c1ncnc(Cl)c1CO)C1COC1
| 1,915,722,220
|
RJBMDVAMKYSHKA-UHFFFAOYSA-N
| 257.721
| 1.238
| 0
| 10
|
CDAE
| null |
CCCN(c1ncnc(Cl)c1CO)C1COC1
| true
|
CCCC(C1CCC1)C1CCCC(C)C1CC
|
c1cc(NC2COC2)ncn1
| 257.721
| 65.2088
| 1.2375
| 5
| 1
|
COCc1ccc(NC(=O)c2cccn(C)c2=O)cc1
| 96,632,278
|
KHBKNVXFOXRGQS-UHFFFAOYSA-N
| 272.304
| 1.784
| 0
| 10
|
CDAE
| null |
COCc1ccc(NC(=O)c2cccn(C)c2=O)cc1
| true
|
CCCC1CCC(CC(C)C2CCCC(C)C2C)CC1
|
O=C(Nc1ccccc1)c1ccc[nH]c1=O
| 272.304
| 76.7912
| 1.784
| 4
| 1
|
CN[C@H]1C[C@@H](OC)[C@H](OC)[C@@H]1OCCCC1CC1
| 2,309,179,565
|
NZDKDCSCIGSDOR-DGAVXFQQSA-N
| 257.374
| 1.584
| 0
| 10
|
CDAE
| null |
CN[C@H]1C[C@@H](OC)[C@H](OC)[C@@H]1OCCCC1CC1
| true
|
CCC1CC(CC)C(CCCCC2CC2)C1CC
|
C(COC1CCCC1)CC1CC1
| 257.374
| 70.7567
| 1.5835
| 4
| 1
|
CNC[C@H](O)CCCN(C)C[C@@H]1CCC2(CC2)CO1
| 2,140,312,300
|
NNJISVQHAXHJRR-KGLIPLIRSA-N
| 270.417
| 1.238
| 0
| 10
|
CDAE
| null |
CNC[C@H](O)CCCN(C)C[C@@H]1CCC2(CC2)CO1
| true
|
CCCC(C)CCCC(C)CC1CCC2(CC1)CC2
|
C1COCC2(C1)CC2
| 270.417
| 77.3055
| 1.2379
| 4
| 2
|
C[C@H]1CCC[C@@](CO)(NC(=O)C2CCOCC2)C1
| 53,104,695
|
VZCGKCXENHQVGH-SMDDNHRTSA-N
| 255.358
| 1.47
| 0
| 10
|
CDAE
| null |
C[C@H]1CCC[C@@](CO)(NC(=O)C2CCOCC2)C1
| true
|
CCC1(CC(C)C2CCCCC2)CCCC(C)C1
|
O=C(NC1CCCCC1)C1CCOCC1
| 255.358
| 69.1345
| 1.4704
| 3
| 2
|
CSCCCCN[C@]1(C(=O)O)CNC[C@@H](C)C1
| 2,305,129,592
|
GMNXKAVUVFNXSM-JQWIXIFHSA-N
| 260.403
| 1.172
| 0
| 10
|
CDAE
| null |
CSCCCCN[C@]1(C(=O)O)CNC[C@@H](C)C1
| true
|
CCCCCCCC1(C(C)C)CCCC(C)C1
|
C1CCNCC1
| 260.403
| 72.6362
| 1.172
| 4
| 3
|
Cn1cc(Cl)c(C(=O)OC[C@H]2C[C@@H]3CCCCN3O2)n1
| 1,852,323,776
|
GDXQXICOUSQPKO-VHSXEESVSA-N
| 299.758
| 1.789
| 0
| 10
|
CDAE
| null |
Cn1cc(Cl)c(C(=O)OC[C@H]2C[C@@H]3CCCCN3O2)n1
| true
|
CC1CC(C)C(C(C)CCC2CC3CCCCC3C2)C1
|
O=C(OCC1CC2CCCCN2O1)c1cc[nH]n1
| 299.758
| 72.3355
| 1.7887
| 6
| 0
|
Nc1ccc2nc(C[S@@](=O)C3CCOCC3)[nH]c2c1
| 62,055,661
|
LBPXFCDLWZTWJK-IBGZPJMESA-N
| 279.365
| 1.573
| 0
| 10
|
CDAE
| null |
Nc1ccc2nc(C[S@@](=O)C3CCOCC3)[nH]c2c1
| true
|
CC1CCC2CC(CC(C)C3CCCCC3)CC2C1
|
O=S(Cc1nc2ccccc2[nH]1)C1CCOCC1
| 279.365
| 76.1935
| 1.5728
| 4
| 2
|
COC(=O)[C@@H]1CC[C@]1(C)C(=O)N1CCO[C@H](C)[C@H]1C
| 2,224,868,050
|
CMXLYUVZCBMSEJ-PUHVVEEASA-N
| 269.341
| 1.212
| 0
| 10
|
CDAE
| null |
COC(=O)[C@@H]1CC[C@]1(C)C(=O)N1CCO[C@H](C)[C@H]1C
| true
|
CCC(C)C1CCC1(C)C(C)C1CCCC(C)C1C
|
O=C(C1CCC1)N1CCOCC1
| 269.341
| 69.436
| 1.2115
| 4
| 0
|
CCn1cnnc1[C@]1(OCC(=O)O)CC[C@@H]2CCC[C@H]21
| 2,291,321,588
|
XSVYBNVFXGADTQ-WDMOLILDSA-N
| 279.34
| 1.805
| 0
| 10
|
CDAE
| null |
CCn1cnnc1[C@]1(OCC(=O)O)CC[C@@H]2CCC[C@H]21
| true
|
CCC1CCCC1C1(CCC(C)C)CCC2CCCC21
|
c1nnc(C2CCC3CCCC32)[nH]1
| 279.34
| 71.0268
| 1.8046
| 5
| 1
|
CCCN[C@@H](C[C@@H]1C[C@H]1OC)[C@@H](O)c1nccnc1C
| 2,356,750,642
|
ZICRUAXFCIURGZ-QVHKTLOISA-N
| 279.384
| 1.612
| 0
| 10
|
CDAE
| null |
CCCN[C@@H](C[C@@H]1C[C@H]1OC)[C@@H](O)c1nccnc1C
| true
|
CCCCC(CC1CC1CC)C(C)C1CCCCC1C
|
c1cnc(CCCC2CC2)cn1
| 279.384
| 77.3315
| 1.61162
| 5
| 2
|
COc1cc(NCCS(C)(=O)=O)c(N)cc1C
| 310,391,668
|
RSNAJFOPUYPAAG-UHFFFAOYSA-N
| 258.343
| 1.042
| 0
| 10
|
CDAE
| null |
COc1cc(NCCS(C)(=O)=O)c(N)cc1C
| true
|
CCC1CC(CCCC(C)(C)C)C(C)CC1C
|
c1ccccc1
| 258.343
| 70.3439
| 1.04232
| 5
| 2
|
COc1cc(C(=O)N[C@@]23CCC[C@]2(F)CNC3)sn1
| 2,126,041,978
|
CSXYIHNGZHEIGK-NWDGAFQWSA-N
| 285.344
| 1.116
| 0
| 10
|
CDAE
| null |
COc1cc(C(=O)N[C@@]23CCC[C@]2(F)CNC3)sn1
| true
|
CCC1CCC(C(C)CC23CCCC2(C)CCC3)C1
|
O=C(NC12CCCC1CNC2)c1ccns1
| 285.344
| 69.4229
| 1.1157
| 5
| 2
|
CC(C)[C@H]1CN[C@@H]2[C@@H](COCC23CCCC3)[S@]1=O
| 2,311,920,504
|
NQHIIEJCXJPTOY-TVUHYWCHSA-N
| 271.426
| 1.691
| 0
| 10
|
CDAE
| null |
CC(C)[C@H]1CN[C@@H]2[C@@H](COCC23CCCC3)[S@]1=O
| true
|
CC(C)C1CCC2C(CCCC23CCCC3)C1C
|
O=S1CCNC2C1COCC21CCCC1
| 271.426
| 74.0671
| 1.6907
| 3
| 1
|
Nc1snnc1CNC[C@H]1[C@@H]2CCCC(F)(F)[C@@H]21
| 2,309,456,105
|
KSFZJDHGQRNRTE-ZKWXMUAHSA-N
| 274.34
| 1.891
| 0
| 10
|
CDAE
| null |
Nc1snnc1CNC[C@H]1[C@@H]2CCCC(F)(F)[C@@H]21
| true
|
CC1CCCC1CCCC1C2CCCC(C)(C)C12
|
c1snnc1CNCC1C2CCCCC21
| 274.34
| 65.2961
| 1.8913
| 5
| 2
|
CS[C@@H]1CC[C@]1(Nn1nnc2c1CCCC2)C(=O)O
| 2,353,484,658
|
PCQKIOXVWULHRE-ZYHUDNBSSA-N
| 282.369
| 1.049
| 0
| 10
|
CDAE
| null |
CS[C@@H]1CC[C@]1(Nn1nnc2c1CCCC2)C(=O)O
| true
|
CCC1CCC1(CC1CCC2CCCCC21)C(C)C
|
C1CCc2c(nnn2NC2CCC2)C1
| 282.369
| 72.9285
| 1.0492
| 6
| 2
|
CCC(=O)c1sc(N[C@@H](CC)COC)c(C(N)=O)c1N
| 233,871,480
|
YYXYVEUAVRVPGW-ZETCQYMHSA-N
| 299.396
| 1.859
| 0
| 10
|
CDAE
| null |
CCC(=O)c1sc(N[C@@H](CC)COC)c(C(N)=O)c1N
| true
|
CCCC(CC)CC1CC(C(C)CC)C(C)C1C(C)C
|
c1ccsc1
| 299.396
| 81.4485
| 1.8588
| 6
| 3
|
CCCn1cc([C@](C)(O)[C@H](N)c2nc(C)cs2)nn1
| 2,091,583,361
|
NWPNPUHNAGFHGH-PWSUYJOCSA-N
| 281.385
| 1.361
| 0
| 10
|
CDAE
| null |
CCCn1cc([C@](C)(O)[C@H](N)c2nc(C)cs2)nn1
| true
|
CCCC1CCC(C(C)(C)C(C)C2CCC(C)C2)C1
|
c1csc(CCc2c[nH]nn2)n1
| 281.385
| 73.6632
| 1.36052
| 7
| 2
|
CC(C)[C@@H]1CC[C@@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)C1
| 2,348,189,942
|
FNYGSZJGEROFMS-GYSYKLTISA-N
| 270.373
| 1.365
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1CC[C@@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)C1
| true
|
CC(C)C1CCC(CC(C(C)C)C(C)C)(C(C)C)C1
|
C1CCCC1
| 270.373
| 73.5019
| 1.3654
| 3
| 3
|
C[C@](O)(C[C@@H]1CCCO1)c1ncc(OC(F)F)cn1
| 2,336,244,910
|
BWDRYBYTILFHNK-UFBFGSQYSA-N
| 274.267
| 1.855
| 0
| 10
|
CDAE
| null |
C[C@](O)(C[C@@H]1CCCO1)c1ncc(OC(F)F)cn1
| true
|
CC(C)CC1CCC(C(C)(C)CC2CCCC2)CC1
|
c1cnc(CCC2CCCO2)nc1
| 274.267
| 61.8258
| 1.8546
| 5
| 1
|
CC(C)Cn1ncnc1C(=O)[C@]1(O)CCC[C@@H]1C
| 2,041,670,201
|
WCKSGAYEYVLASI-GWCFXTLKSA-N
| 251.33
| 1.668
| 0
| 10
|
CDAE
| null |
CC(C)Cn1ncnc1C(=O)[C@]1(O)CCC[C@@H]1C
| true
|
CC(C)CC1CCCC1C(C)C1(C)CCCC1C
|
O=C(c1ncn[nH]1)C1CCCC1
| 251.33
| 67.1553
| 1.6679
| 5
| 1
|
CC(C)(F)C(=O)NC/C=C\CNC(=O)c1ccncc1F
| 1,501,629,587
|
AWOWCWMIHODPKN-ARJAWSKDSA-N
| 297.305
| 1.371
| 0
| 10
|
CDAE
| null |
CC(C)(F)C(=O)NC/C=C\CNC(=O)c1ccncc1F
| true
|
CC1CCCCC1C(C)CCCCCCC(C)C(C)(C)C
|
c1ccncc1
| 297.305
| 73.8649
| 1.371
| 3
| 2
|
CCOC[C@@H](O)[C@@H]1CC12CN(C(=O)OC(C)(C)C)C2
| 1,914,753,201
|
KNRSBWDBGQZTDJ-WDEREUQCSA-N
| 271.357
| 1.641
| 0
| 10
|
CDAE
| null |
CCOC[C@@H](O)[C@@H]1CC12CN(C(=O)OC(C)(C)C)C2
| true
|
CCCCC(C)C1CC12CC(C(C)CC(C)(C)C)C2
|
C1CC12CNC2
| 271.357
| 70.8468
| 1.6408
| 4
| 1
|
CCN[C@@H](c1nn(C)nc1C)[C@](C)(O)c1ccc(C)o1
| 2,290,151,846
|
DMIAAQIUQQBXEG-UONOGXRCSA-N
| 278.356
| 1.583
| 0
| 10
|
CDAE
| null |
CCN[C@@H](c1nn(C)nc1C)[C@](C)(O)c1ccc(C)o1
| true
|
CCCC(C1CC(C)CC1C)C(C)(C)C1CCC(C)C1
|
c1coc(CCc2cn[nH]n2)c1
| 278.356
| 75.1735
| 1.58324
| 6
| 2
|
CNCCN(C)C(=O)NCc1ccc2c(c1)COCC2
| 2,165,849,892
|
MYMXWERCCFGRLK-UHFFFAOYSA-N
| 277.368
| 1.12
| 0
| 10
|
CDAE
| null |
CNCCN(C)C(=O)NCc1ccc2c(c1)COCC2
| true
|
CCCCC(C)C(C)CCC1CCC2CCCCC2C1
|
c1ccc2c(c1)CCOC2
| 277.368
| 78.5944
| 1.1201
| 3
| 2
|
CCCNCCCCN1CC[C@@H](CN2CCOCC2)C1
| 2,170,335,940
|
FLRGFXRBAMKNET-MRXNPFEDSA-N
| 283.46
| 1.42
| 0
| 10
|
CDAE
| null |
CCCNCCCCN1CC[C@@H](CN2CCOCC2)C1
| true
|
CCCCCCCCC1CCC(CC2CCCCC2)C1
|
C1CC(CN2CCOCC2)CN1
| 283.46
| 84.2007
| 1.4203
| 4
| 1
|
Cc1nnc(COc2c(F)cc(F)cc2CN)n1C
| 708,415,261
|
VVESVDDOBPNQDD-UHFFFAOYSA-N
| 268.267
| 1.439
| 0
| 10
|
CDAE
| null |
Cc1nnc(COc2c(F)cc(F)cc2CN)n1C
| true
|
CCC1CC(C)CC(C)C1CCC1CCC(C)C1C
|
c1ccc(OCc2nnc[nH]2)cc1
| 268.267
| 64.3214
| 1.43942
| 5
| 1
|
C[C@H]1C[C@@H](CN(C)C(=O)c2ccc(CN)o2)CO1
| 2,040,292,452
|
GWJIEQSIKQQRQY-UWVGGRQHSA-N
| 252.314
| 1.235
| 0
| 10
|
CDAE
| null |
C[C@H]1C[C@@H](CN(C)C(=O)c2ccc(CN)o2)CO1
| true
|
CCC1CCC(C(C)C(C)CC2CCC(C)C2)C1
|
O=C(NCC1CCOC1)c1ccco1
| 252.314
| 67.0809
| 1.2353
| 4
| 1
|
COc1ccc(CN(C)[C@@](C)(CN)C2(F)CC2)cn1
| 2,100,908,989
|
JIHYNDGNPQHUMW-ZDUSSCGKSA-N
| 267.348
| 1.742
| 0
| 10
|
CDAE
| null |
COc1ccc(CN(C)[C@@](C)(CN)C2(F)CC2)cn1
| true
|
CCC1CCC(CC(C)C(C)(CC)C2(C)CC2)CC1
|
c1cncc(CNCC2CC2)c1
| 267.348
| 72.7884
| 1.7415
| 4
| 1
|
CC(C)(C)CC(=O)NCC(=O)N[C@@H]1[C@H]2CCC[C@H]21
| 428,100,855
|
RCEJXSLPUHHYEB-IWIIMEHWSA-N
| 252.358
| 1.454
| 0
| 10
|
CDAE
| null |
CC(C)(C)CC(=O)NCC(=O)N[C@H]1[C@@H]2CCC[C@@H]21
| false
|
CC(CCC(C)CC(C)(C)C)CC1C2CCCC21
|
C1CC2CC2C1
| 252.358
| 69.8434
| 1.4535
| 2
| 2
|
CNC(=O)CC[S@@](=N)(=O)CC12CCC(CC1)C2
| 2,012,809,074
|
ZXEYVSYDTPNHEZ-WDFXGECGSA-N
| 258.387
| 1.75
| 0
| 10
|
CDAE
| null |
CNC(=O)CC[S@@](=N)(=O)CC12CCC(CC1)C2
| true
|
CCC(C)CCC(C)(C)CC12CCC(CC1)C2
|
C1CC2CCC1C2
| 258.387
| 68.2878
| 1.74957
| 3
| 2
|
CC(C)(O)[C@@H]1CCCN1C(=O)C[C@@H](N)C(F)(F)F
| 707,381,197
|
WGXZNVKYIRGDDD-SFYZADRCSA-N
| 268.279
| 1.028
| 0
| 10
|
CDAE
| null |
CC(C)(O)[C@@H]1CCCN1C(=O)C[C@@H](N)C(F)(F)F
| true
|
CC(CC(C)C(C)(C)C)C1CCCC1C(C)(C)C
|
C1CCNC1
| 268.279
| 59.6802
| 1.028
| 3
| 2
|
NC(=O)c1coc(CNCC2(F)CCCCC2)n1
| 2,047,245,233
|
WKHYLVNPFMPLGR-UHFFFAOYSA-N
| 255.293
| 1.536
| 0
| 10
|
CDAE
| null |
NC(=O)c1coc(CNCC2(F)CCCCC2)n1
| true
|
CC(C)C1CCC(CCCC2(C)CCCCC2)C1
|
c1coc(CNCC2CCCCC2)n1
| 255.293
| 63.6516
| 1.5355
| 4
| 2
|
CC(C)Oc1cnc(C(=O)CC2=CCNCC2)nc1
| 2,125,233,788
|
NCZRQLNZUXRSNO-UHFFFAOYSA-N
| 261.325
| 1.756
| 0
| 10
|
CDAE
| null |
CC(C)Oc1cnc(C(=O)CC2=CCNCC2)nc1
| true
|
CC(C)CC1CCC(C(C)CC2CCCCC2)CC1
|
O=C(CC1=CCNCC1)c1ncccn1
| 261.325
| 72.3132
| 1.7563
| 5
| 1
|
CC(=O)c1ncc(C(=O)N[C@@H](CO)CC(F)(F)F)s1
| 1,546,117,147
|
WBXVWEPAGGDVJF-ZCFIWIBFSA-N
| 296.27
| 1.389
| 0
| 10
|
CDAE
| null |
CC(=O)c1ncc(C(=O)N[C@@H](CO)CC(F)(F)F)s1
| true
|
CCC(CC(C)C1CCC(C(C)C)C1)CC(C)(C)C
|
c1cscn1
| 296.27
| 61.1305
| 1.3888
| 5
| 2
|
N=c1[nH]c(N)c(Cl)c(=N[C@H]2CCCC[C@H]2C2CC2)[nH]1
| 2,337,550,396
|
HSBDRLCZFIUAHU-IUCAKERBSA-N
| 281.791
| 1.927
| 0
| 10
|
CDAE
| null |
N=c1[nH]c(N)c(Cl)c(=N[C@H]2CCCC[C@H]2C2CC2)[nH]1
| true
|
CC1CC(C)C(C)C(CC2CCCCC2C2CC2)C1
|
N=c1[nH]ccc(=NC2CCCCC2C2CC2)[nH]1
| 281.791
| 74.4535
| 1.92737
| 3
| 4
|
CC[C@H](C)C[C@H](N)C(=O)N(C)C[C@]12COC[C@@H]1C2
| 689,276,486
|
CNBDTGWRAOQCCS-ZJQBRPOHSA-N
| 254.374
| 1.245
| 0
| 10
|
CDAE
| null |
CC[C@H](C)C[C@H](N)C(=O)N(C)C[C@]12COC[C@@H]1C2
| true
|
CCC(C)CC(C)C(C)C(C)CC12CCCC1C2
|
C1OCC2CC12
| 254.374
| 71.0434
| 1.2448
| 3
| 1
|
CCN[C@@H]1CC[C@H](F)C[C@@H]1CN1CCN(C)C[C@@H]1C
| 2,271,859,089
|
GXJKRRXHJFKMKA-LJISPDSOSA-N
| 271.424
| 1.739
| 0
| 10
|
CDAE
| null |
CCN[C@@H]1CC[C@H](F)C[C@@H]1CN1CCN(C)C[C@@H]1C
| true
|
CCCC1CCC(C)CC1CC1CCC(C)CC1C
|
C1CCC(CN2CCNCC2)CC1
| 271.424
| 78.2337
| 1.7386
| 3
| 1
|
OCC[C@H]1CCCN(c2ccnc(Br)n2)C1
| 1,940,000,832
|
APKKMJZTWYNWDP-SECBINFHSA-N
| 286.173
| 1.838
| 0
| 10
|
CDAE
| null |
OCC[C@H]1CCCN(c2ccnc(Br)n2)C1
| true
|
CCCC1CCCC(C2CCCC(C)C2)C1
|
c1cc(N2CCCCC2)ncn1
| 286.173
| 66.3718
| 1.8379
| 4
| 1
|
COc1ccc(CN[C@@H]2CC(=O)N([C@H]3C[C@@H]3C)C2)c(F)c1
| 567,358,646
|
ZDLKBEQSUAJLII-NVBFEUDRSA-N
| 292.354
| 1.933
| 0
| 10
|
CDAE
| null |
COc1ccc(CN[C@@H]2CC(=O)N([C@H]3C[C@@H]3C)C2)c(F)c1
| true
|
CCC1CCC(CCC2CC(C)C(C3CC3C)C2)C(C)C1
|
O=C1CC(NCc2ccccc2)CN1C1CC1
| 292.354
| 77.4787
| 1.9332
| 3
| 1
|
Cc1cncc(/C=C\C(=O)NOCC(C)(C)O)c1
| 753,082,382
|
JLWVVGGTPVNFIM-PLNGDYQASA-N
| 250.298
| 1.222
| 0
| 10
|
CDAE
| null |
Cc1cncc(/C=C\C(=O)NOCC(C)(C)O)c1
| true
|
CC1CCCC(CCC(C)CCCC(C)(C)C)C1
|
c1ccncc1
| 250.298
| 68.4005
| 1.22192
| 4
| 2
|
Cn1cnc([C@@H](OCCN)c2cnn3ccccc23)c1
| 2,292,928,440
|
OHVBVOOUOQUNPQ-AWEZNQCLSA-N
| 271.324
| 1.133
| 0
| 10
|
CDAE
| null |
Cn1cnc([C@@H](OCCN)c2cnn3ccccc23)c1
| true
|
CCCCC(C1CCC(C)C1)C1CCC2CCCCC21
|
c1ccn2ncc(Cc3c[nH]cn3)c2c1
| 271.324
| 75.2494
| 1.1325
| 6
| 1
|
CO[C@@H]1C[C@@H](CNC(=O)[C@@H](N)CC(C)C)C1(C)C
| 1,967,402,429
|
RDJZKLVJONTFIC-SDDRHHMPSA-N
| 256.39
| 1.537
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@@H](CNC(=O)[C@@H](N)CC(C)C)C1(C)C
| true
|
CCC1CC(CCC(C)C(C)CC(C)C)C1(C)C
|
C1CCC1
| 256.39
| 73.1251
| 1.5371
| 3
| 2
|
CNCC1=Cc2c(Br)cccc2S1(=O)=O
| 258,098,260
|
RUAJCQYKLRCTMX-UHFFFAOYSA-N
| 288.166
| 1.797
| 0
| 10
|
CDAE
| null |
CNCC1=Cc2c(Br)cccc2S1(=O)=O
| true
|
CCCC1CC2C(C)CCCC2C1(C)C
|
O=S1(=O)C=Cc2ccccc21
| 288.166
| 63.2315
| 1.7967
| 3
| 1
|
CC=CC[C@@H](NC(=O)[C@H]1OC[C@@H]2CCC[C@H]12)C(=O)O
| 2,333,508,308
|
LAFRUSBMBIBZDX-YFKTTZPYSA-N
| 267.325
| 1.337
| 0
| 10
|
CDAE
| null |
CC=CC[C@@H](NC(=O)[C@H]1OC[C@@H]2CCC[C@@H]21)C(=O)O
| false
|
CCCCC(CC(C)C1CCC2CCCC21)C(C)C
|
C1CC2COCC2C1
| 267.325
| 69.5685
| 1.3371
| 3
| 2
|
CN(C)c1nc(Cn2ccnc2CNC(C)(C)C)ns1
| 699,276,476
|
QWEFUPVYSJNARS-UHFFFAOYSA-N
| 294.428
| 1.737
| 0
| 10
|
CDAE
| null |
CN(C)c1nc(Cn2ccnc2CNC(C)(C)C)ns1
| true
|
CC(C)C1CCC(CC2CCCC2CCC(C)(C)C)C1
|
c1cn(Cc2ncsn2)cn1
| 294.428
| 82.1577
| 1.737
| 7
| 1
|
C[C@H](NCC1CC(n2cncn2)C1)[C@@H]1CCCN(C)C1
| 2,184,867,851
|
TVAZHCZSJHBZLA-FGZQJIAISA-N
| 277.416
| 1.549
| 0
| 10
|
CDAE
| null |
C[C@H](NCC1CC(n2cncn2)C1)[C@@H]1CCCN(C)C1
| true
|
CC1CCCC(C(C)CCC2CC(C3CCCC3)C2)C1
|
c1ncn(C2CC(CNCC3CCCNC3)C2)n1
| 277.416
| 79.4687
| 1.5491
| 5
| 1
|
CSCCNC(=O)N1CC[C@H]2CCN(C)[C@@H]2C1
| 2,011,236,027
|
VSRPSJJUWIRWMV-GHMZBOCLSA-N
| 257.403
| 1.085
| 0
| 10
|
CDAE
| null |
CSCCNC(=O)N1CC[C@H]2CCN(C)[C@@H]2C1
| true
|
CCCCCC(C)C1CCC2CCC(C)C2C1
|
C1CC2CCNC2CN1
| 257.403
| 72.4957
| 1.085
| 3
| 1
|
CCN[C@H](C[C@@H]1C[C@@H]1CC)[C@H](O)c1ccn(C)n1
| 2,031,235,251
|
PDLXIOLVGDURQD-CDGCEXEKSA-N
| 251.374
| 1.868
| 0
| 10
|
CDAE
| null |
CCN[C@H](C[C@@H]1C[C@@H]1CC)[C@H](O)c1ccn(C)n1
| true
|
CCCC(CC1CC1CC)C(C)C1CCC(C)C1
|
c1cc(CCCC2CC2)n[nH]1
| 251.374
| 72.1375
| 1.8678
| 4
| 2
|
O=C(O)[C@]1(N[C@H](CO)c2cscn2)CCC[C@H]2C[C@@H]21
| 2,347,389,570
|
JAWTXXDIXJSARM-XHSYRHOGSA-N
| 282.365
| 1.41
| 0
| 10
|
CDAE
| null |
O=C(O)[C@]1(N[C@H](CO)c2cscn2)CCC[C@H]2C[C@@H]21
| true
|
CCC(CC1(C(C)C)CCCC2CC21)C1CCCC1
|
c1nc(CNC2CCCC3CC32)cs1
| 282.365
| 70.8913
| 1.4095
| 5
| 3
|
CC(C)(C(=O)O)S(=O)(=O)C1CC2(C1)CC2(F)F
| 2,008,999,906
|
RNUYESBDTQAQTL-UHFFFAOYSA-N
| 268.281
| 1.452
| 0
| 10
|
CDAE
| null |
CC(C)(C(=O)O)S(=O)(=O)C1CC2(C1)CC2(F)F
| true
|
CC(C)C(C)(C)C(C)(C)C1CC2(C1)CC2(C)C
|
C1CC2(C1)CC2
| 268.281
| 55.6536
| 1.4522
| 3
| 1
|
CCCCNC(=O)[C@H](C)NC[C@@]12CCCCN1CCC2
| 2,186,172,642
|
HKJKNIXOYRHXRA-HOCLYGCPSA-N
| 281.444
| 1.899
| 0
| 10
|
CDAE
| null |
CCCCNC(=O)[C@H](C)NC[C@@]12CCCCN1CCC2
| true
|
CCCCCC(C)C(C)CCC12CCCCC1CCC2
|
C1CCN2CCCC2C1
| 281.444
| 82.7714
| 1.8993
| 3
| 2
|
CC(C)[C@@H](O)CNC(=O)N[C@H](C)c1nccs1
| 154,787,892
|
OUVNPLRFXXWTCE-BDAKNGLRSA-N
| 257.359
| 1.52
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H](O)CNC(=O)N[C@H](C)c1nccs1
| true
|
CC(CCC(C)C(C)C)CC(C)C1CCCC1
|
c1cscn1
| 257.359
| 67.9082
| 1.5202
| 4
| 3
|
C[C@H]1COCCCN1C[C@H]1NCCSC1(C)C
| 2,018,261,561
|
HUPPLYPLXDWDOO-NWDGAFQWSA-N
| 258.431
| 1.581
| 0
| 10
|
CDAE
| null |
C[C@H]1COCCCN1C[C@H]1NCCSC1(C)C
| true
|
CC1CCCCCC1CC1CCCCC1(C)C
|
C1COCCN(CC2CSCCN2)C1
| 258.431
| 74.7987
| 1.5808
| 4
| 1
|
Cc1cc([C@@]2(OCC(=O)O)CCC[C@@]2(C)CN)n(C)n1
| 2,292,094,033
|
ORWZIQUWAUULHN-KBPBESRZSA-N
| 281.356
| 1.174
| 0
| 10
|
CDAE
| null |
Cc1cc([C@@]2(OCC(=O)O)CCC[C@@]2(C)CN)n(C)n1
| true
|
CCC1(C)CCCC1(CCC(C)C)C1CC(C)CC1C
|
c1cc(C2CCCC2)[nH]n1
| 281.356
| 74.2232
| 1.17392
| 5
| 2
|
CCc1nn(C)cc1[C@H](O)[C@@H](N)C[C@@H](COC)C(C)C
| 2,148,366,525
|
VHAMNSPSHGMRHX-WHOFXGATSA-N
| 283.416
| 1.652
| 0
| 10
|
CDAE
| null |
CCc1nn(C)cc1[C@H](O)[C@@H](N)C[C@@H](COC)C(C)C
| true
|
CCCC(CC(C)C(C)C1CC(C)CC1CC)C(C)C
|
c1cn[nH]c1
| 283.416
| 80.3422
| 1.6519
| 5
| 2
|
CN[C@H](CC(C)(C)F)c1ncnc2ncn(C)c12
| 2,259,014,397
|
BUSTVDGWYZEIRJ-MRVPVSSYSA-N
| 251.309
| 1.762
| 0
| 10
|
CDAE
| null |
CN[C@H](CC(C)(C)F)c1ncnc2ncn(C)c12
| true
|
CCC(CC(C)(C)C)C1CCCC2CCC(C)C21
|
c1ncc2[nH]cnc2n1
| 251.309
| 67.9087
| 1.762
| 5
| 1
|
CCC[C@@]1(C(=O)O)CCN(C(=O)[C@H](C)N(C)C)C1
| 2,033,983,825
|
PBACOLIITCQXDK-GXFFZTMASA-N
| 256.346
| 1.04
| 0
| 10
|
CDAE
| null |
CCC[C@@]1(C(=O)O)CCN(C(=O)[C@H](C)N(C)C)C1
| true
|
CCCC1(C(C)C)CCC(C(C)C(C)C(C)C)C1
|
C1CCNC1
| 256.346
| 69.3228
| 1.0399
| 3
| 1
|
O=C([C@@H]1C[C@H]1C1CCOCC1)N1CC2(CCCOC2)C1
| 633,095,656
|
XUZCSSIGRIFHFY-UONOGXRCSA-N
| 279.38
| 1.688
| 0
| 10
|
CDAE
| null |
O=C([C@@H]1C[C@H]1C1CCOCC1)N1CC2(CCCOC2)C1
| true
|
CC(C1CC2(CCCCC2)C1)C1CC1C1CCCCC1
|
O=C(C1CC1C1CCOCC1)N1CC2(CCCOC2)C1
| 279.38
| 74.206
| 1.6881
| 3
| 0
|
Cc1cc(NCC[C@@H](N)C(F)(F)F)n2ncnc2c1
| 1,913,244,894
|
QPVANDAJGRTBJB-MRVPVSSYSA-N
| 273.262
| 1.729
| 0
| 10
|
CDAE
| null |
Cc1cc(NCC[C@@H](N)C(F)(F)F)n2ncnc2c1
| true
|
CC1CC2CCCC2C(CCCC(C)C(C)(C)C)C1
|
c1ccn2ncnc2c1
| 273.262
| 64.8611
| 1.72932
| 5
| 2
|
CNCc1nc(N2CC[C@H]3[C@@H]2CCCN3C)ncc1Cl
| 2,146,061,902
|
HRRVNIYVYAZRHF-STQMWFEESA-N
| 295.818
| 1.522
| 0
| 10
|
CDAE
| null |
CNCc1nc(N2CC[C@H]3[C@@H]2CCCN3C)ncc1Cl
| true
|
CCCC1CC(C2CCC3C(C)CCCC32)CCC1C
|
c1cnc(N2CCC3NCCCC32)nc1
| 295.818
| 81.2087
| 1.5223
| 5
| 1
|
N[C@@H](C1CC(C2CCC2)C1)C1(O)CCS(=O)(=O)CC1
| 2,121,130,123
|
BPEUMWBCHINVAL-BPCQOVAHSA-N
| 287.425
| 1.08
| 0
| 10
|
CDAE
| null |
N[C@@H](C1CC(C2CCC2)C1)C1(O)CCS(=O)(=O)CC1
| true
|
CC(C1CC(C2CCC2)C1)C1(C)CCC(C)(C)CC1
|
O=S1(=O)CCC(CC2CC(C3CCC3)C2)CC1
| 287.425
| 74.368
| 1.0797
| 4
| 2
|
Cc1cn2nc([C@]3(N)COCCC3(F)F)ccc2n1
| 2,111,954,968
|
JKSVBYSLOQEHMW-LLVKDONJSA-N
| 268.267
| 1.247
| 0
| 10
|
CDAE
| null |
Cc1cn2nc([C@]3(N)COCCC3(F)F)ccc2n1
| true
|
CC1CC2CCC(C3(C)CCCCC3(C)C)CC2C1
|
c1cn2nc(C3CCCOC3)ccc2n1
| 268.267
| 63.9724
| 1.24732
| 5
| 1
|
CN[C@H](CN(C)Cc1cnc(OC)c(F)c1)C1CC1
| 2,349,817,681
|
SDAQLCBUGWBOSM-CYBMUJFWSA-N
| 267.348
| 1.659
| 0
| 10
|
CDAE
| null |
CN[C@H](CN(C)Cc1cnc(OC)c(F)c1)C1CC1
| true
|
CCC1CCC(CC(C)CC(CC)C2CC2)CC1C
|
c1cncc(CNCCC2CC2)c1
| 267.348
| 72.6527
| 1.6591
| 4
| 1
|
CO[C@@H](c1noc(CC[C@H]2CCN2)n1)C1CCOCC1
| 2,165,712,481
|
ZXZAABLGCZPQPR-WCQYABFASA-N
| 281.356
| 1.478
| 0
| 10
|
CDAE
| null |
CO[C@@H](c1noc(CC[C@H]2CCN2)n1)C1CCOCC1
| true
|
CCC(C1CCCCC1)C1CCC(CCC2CCC2)C1
|
C1CC(CCc2nc(CC3CCOCC3)no2)N1
| 281.356
| 72.3197
| 1.4782
| 6
| 1
|
CC[C@H](F)CNC[C@H](C)CNC(=O)C12CCN(CC1)C2
| 1,495,785,137
|
IXAFIIQOOMJRSF-STQMWFEESA-N
| 285.407
| 1.172
| 0
| 10
|
CDAE
| null |
CC[C@H](F)CNC[C@H](C)CNC(=O)C12CCN(CC1)C2
| true
|
CCC(C)CCCC(C)CCC(C)C12CCC(CC1)C2
|
C1CN2CCC1C2
| 285.407
| 78.3374
| 1.1722
| 3
| 2
|
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