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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CO[C@H](C)[C@H](C)NC1=NC[C@]2(CCCOC2)CS1
| 2,043,108,164
|
DDJAARKKVKCASV-LOWVWBTDSA-N
| 272.414
| 1.899
| 0
| 10
|
CDAE
| null |
CO[C@H](C)[C@H](C)NC1=NC[C@]2(CCCOC2)CS1
| true
|
CCC(C)C(C)CC1CCC2(CCCCC2)CC1
|
C1=NCC2(CCCOC2)CS1
| 272.414
| 76.3147
| 1.899
| 5
| 1
|
CO[C@@H](C[C@](CN)(C(=O)O)C1CC1)C1CCOCC1
| 2,093,864,848
|
GVKRZOZFBJCVPQ-GXTWGEPZSA-N
| 271.357
| 1.258
| 0
| 10
|
CDAE
| null |
CO[C@@H](C[C@](CN)(C(=O)O)C1CC1)C1CCOCC1
| true
|
CCC(CC(CC)(C(C)C)C1CC1)C1CCCCC1
|
C(CC1CCOCC1)CC1CC1
| 271.357
| 70.8042
| 1.2578
| 4
| 2
|
O=C(NC[C@@]1(C(=O)O)CCCO1)C1CC(C2CCC2)C1
| 1,966,754,893
|
LMEGGBXIUACAGL-KOHJWAIASA-N
| 281.352
| 1.563
| 0
| 10
|
CDAE
| null |
O=C(NC[C@@]1(C(=O)O)CCCO1)C1CC(C2CCC2)C1
| true
|
CC(CCC1(C(C)C)CCCC1)C1CC(C2CCC2)C1
|
O=C(NCC1CCCO1)C1CC(C2CCC2)C1
| 281.352
| 72.1175
| 1.5627
| 3
| 2
|
C[C@H]1CCC[C@@]1(NC(=O)c1cc(O)ccc1F)C(=O)O
| 2,149,439,156
|
LXKKGNLSBWSFTB-RTHLEPHNSA-N
| 281.283
| 1.905
| 0
| 10
|
CDAE
| null |
C[C@H]1CCC[C@@]1(NC(=O)c1cc(O)ccc1F)C(=O)O
| true
|
CC1CCC(C)C(C(C)CC2(C(C)C)CCCC2C)C1
|
O=C(NC1CCCC1)c1ccccc1
| 281.283
| 68.9128
| 1.9045
| 3
| 3
|
COCCN1C[C@@H](O)[C@H](N(C)[C@H]2CC[C@@H](C(C)C)C2)C1
| 2,206,143,627
|
KKEZXDJOAYRZDS-QKPAOTATSA-N
| 284.444
| 1.434
| 0
| 10
|
CDAE
| null |
COCCN1C[C@@H](O)[C@H](N(C)[C@H]2CC[C@@H](C(C)C)C2)C1
| true
|
CCCCC1CC(C)C(C(C)C2CCC(C(C)C)C2)C1
|
C1CCC(NC2CCNC2)C1
| 284.444
| 81.8408
| 1.4344
| 4
| 1
|
C[C@@]1(C(F)F)CCN(c2cc(C(N)=S)ncn2)C1
| 2,054,248,516
|
GGGKWQBXMPYGRZ-LLVKDONJSA-N
| 272.324
| 1.592
| 0
| 10
|
CDAE
| null |
C[C@@]1(C(F)F)CCN(c2cc(C(N)=S)ncn2)C1
| true
|
CC(C)C1CCCC(C2CCC(C)(C(C)C)C2)C1
|
c1cc(N2CCCC2)ncn1
| 272.324
| 68.8604
| 1.5923
| 4
| 1
|
O=C(O)/C=C\c1ccsc1C(=O)NN1CCCCC1
| 386,985,895
|
LJRWZOADWVQDFE-PLNGDYQASA-N
| 280.349
| 1.977
| 0
| 10
|
CDAE
| null |
O=C(O)/C=C\c1ccsc1C(=O)NN1CCCCC1
| true
|
CC(C)CCC1CCCC1C(C)CC1CCCCC1
|
O=C(NN1CCCCC1)c1cccs1
| 280.349
| 73.879
| 1.9766
| 4
| 2
|
NC[C@@H]1C[C@@H]2CCC[C@@H]2N1c1ncnc2[nH]ccc12
| 2,108,584,011
|
VHNYWZGIJPPJRM-NHCYSSNCSA-N
| 257.341
| 1.664
| 0
| 10
|
CDAE
| null |
NC[C@@H]1C[C@@H]2CCC[C@@H]2N1c1ncnc2[nH]ccc12
| true
|
CCC1CC2CCCC2C1C1CCCC2CCCC21
|
c1nc(N2CCC3CCCC32)c2cc[nH]c2n1
| 257.341
| 74.9561
| 1.664
| 4
| 2
|
OC[C@@H]1C[C@@H]2CCC[C@@H]2N1CC[C@H]1CN2CCC1CC2
| 2,164,648,279
|
NPBYLLUZKDBIRS-QAETUUGQSA-N
| 278.44
| 1.954
| 0
| 10
|
CDAE
| null |
OC[C@@H]1C[C@@H]2CCC[C@@H]2N1CC[C@H]1CN2CCC1CC2
| true
|
CCC1CC2CCCC2C1CCC1CC2CCC1CC2
|
C1CC2CCN(CCC3CN4CCC3CC4)C2C1
| 278.44
| 80.5968
| 1.9536
| 3
| 1
|
CN[C@@H]1CC[C@@](C)(OC)C[C@@H]1CN1C[C@H](F)[C@H](F)C1
| 2,105,168,439
|
FGVXWYPMWHRXLU-RKQHYHRCSA-N
| 276.371
| 1.771
| 0
| 10
|
CDAE
| null |
CN[C@@H]1CC[C@@](C)(OC)C[C@@H]1CN1C[C@@H](F)[C@@H](F)C1
| false
|
CCC1CCC(C)(CC)CC1CC1CC(C)C(C)C1
|
C1CCC(CN2CCCC2)CC1
| 276.371
| 71.8347
| 1.7714
| 3
| 1
|
C[C@@H]1CC[C@@](O)([C@@H](N)c2cccn3nncc23)CS1
| 2,129,452,846
|
BODQWINPPMTMQP-ICCXJUOJSA-N
| 278.381
| 1.376
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@@](O)([C@@H](N)c2cccn3nncc23)CS1
| true
|
CC1CCC(C)(C(C)C2CCCC3CCCC32)CC1
|
c1cc(CC2CCCSC2)c2cnnn2c1
| 278.381
| 76.0192
| 1.3757
| 6
| 2
|
CC1([C@H](N)C(=O)Nc2c(F)cccc2C(=O)O)CC1
| 2,093,665,145
|
IIZWCDSWHYGPKP-SNVBAGLBSA-N
| 266.272
| 1.59
| 0
| 10
|
CDAE
| null |
CC1([C@H](N)C(=O)Nc2c(F)cccc2C(=O)O)CC1
| true
|
CC(C)C1CCCC(C)C1CC(C)C(C)C1(C)CC1
|
O=C(CC1CC1)Nc1ccccc1
| 266.272
| 67.3054
| 1.5898
| 3
| 3
|
CN[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](O)[C@@H]1C[C@H]1C
| 2,332,652,176
|
YICQZDSRKFYHFT-JXJLXUTGSA-N
| 283.393
| 1.368
| 0
| 10
|
CDAE
| null |
CN[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](O)[C@@H]1C[C@H]1C
| true
|
CCC(C1CCC(C(C)(C)C)CC1)C(C)C1CC1C
|
c1ccc(CCC2CC2)cc1
| 283.393
| 74.6303
| 1.3675
| 4
| 2
|
CO[C@H]1CN(S(=O)(=O)CCC(C)(C)C)[C@](C)(CN)C1
| 630,362,033
|
VZIPBIYZMFCSBV-YPMHNXCESA-N
| 292.445
| 1.191
| 0
| 10
|
CDAE
| null |
CO[C@H]1CN(S(=O)(=O)CCC(C)(C)C)[C@](C)(CN)C1
| true
|
CCC1CC(C(C)(C)CCC(C)(C)C)C(C)(CC)C1
|
C1CCNC1
| 292.445
| 77.4382
| 1.1905
| 4
| 1
|
COCc1cccnc1[C@@H](O)[C@H]1NC[C@@H]2CCC[C@H]12
| 2,332,576,704
|
UOHMXVJZALCVMI-HQRZJTNHSA-N
| 262.353
| 1.65
| 0
| 10
|
CDAE
| null |
COCc1cccnc1[C@@H](O)[C@H]1NC[C@@H]2CCC[C@@H]21
| false
|
CCCC1CCCCC1C(C)C1CCC2CCCC21
|
c1ccc(CC2NCC3CCCC32)nc1
| 262.353
| 72.5315
| 1.6495
| 4
| 2
|
C[C@H]1CC[C@H](CN(C)C[C@@H]2CO[C@@H]3CNC[C@@H]32)S1
| 2,308,777,751
|
AJOMTOKJJQDWKA-RYMFRWLXSA-N
| 270.442
| 1.437
| 0
| 10
|
CDAE
| null |
C[C@H]1CC[C@H](CN(C)C[C@@H]2CO[C@@H]3CNC[C@H]23)S1
| false
|
CC1CCC(CC(C)CC2CCC3CCCC32)C1
|
C1CSC(CNCC2COC3CNCC23)C1
| 270.442
| 77.1617
| 1.4367
| 4
| 1
|
COC1CC2(CC(CN=[S@@]3(=O)CC[C@@H](CN)C3)C2)C1
| 2,353,630,261
|
SQTBDCBSIZAVOI-MSTXMBJASA-N
| 286.441
| 1.638
| 0
| 10
|
CDAE
| null |
COC1CC2(CC(CN=[S@@]3(=O)CC[C@@H](CN)C3)C2)C1
| true
|
CCC1CCC(C)(CCC2CC3(CC(CC)C3)C2)C1
|
O=S1(=NCC2CC3(CCC3)C2)CCCC1
| 286.441
| 77.5208
| 1.6382
| 4
| 1
|
COC(=O)c1nc(-c2nsc(C(C)(C)C)n2)nn1C
| 2,116,565,134
|
MEFKNAOSADTMMH-UHFFFAOYSA-N
| 281.341
| 1.418
| 0
| 10
|
CDAE
| null |
COC(=O)c1nc(-c2nsc(C(C)(C)C)n2)nn1C
| true
|
CCC(C)C1CC(C2CCC(C(C)(C)C)C2)CC1C
|
c1nc(-c2ncsn2)n[nH]1
| 281.341
| 69.9455
| 1.4177
| 8
| 0
|
CN[C@H](C)CC(=O)N1CCC[C@@]2(C)COCC[C@@H]12
| 2,059,013,876
|
WVHWCOSZWSNVBC-BZPMIXESSA-N
| 254.374
| 1.402
| 0
| 10
|
CDAE
| null |
CN[C@H](C)CC(=O)N1CCC[C@@]2(C)COCC[C@@H]12
| true
|
CCC(C)CC(C)C1CCCC2(C)CCCCC12
|
C1CNC2CCOCC2C1
| 254.374
| 71.4167
| 1.402
| 3
| 1
|
CCCn1nncc1CN(C)[C@@H]1CCC[C@@H]1C(=O)O
| 2,100,255,148
|
BMASBASDAWXMFW-NWDGAFQWSA-N
| 266.345
| 1.373
| 0
| 10
|
CDAE
| null |
CCCn1nncc1CN(C)[C@@H]1CCC[C@@H]1C(=O)O
| true
|
CCCC1CCCC1CC(C)C1CCCC1C(C)C
|
c1nn[nH]c1CNC1CCCC1
| 266.345
| 70.5448
| 1.3732
| 5
| 1
|
C[C@@H]1[C@H](CNC(=O)NCC(F)(F)CC(=O)O)[C@@H]1C
| 2,065,123,678
|
FPCRLBYHIKFWNT-RNLVFQAGSA-N
| 264.272
| 1.298
| 0
| 10
|
CDAE
| null |
C[C@@H]1[C@H](C)[C@@H]1CNC(=O)NCC(F)(F)CC(=O)O
| false
|
CC(C)CC(C)(C)CCC(C)CCC1C(C)C1C
|
C1CC1
| 264.272
| 60.4192
| 1.2976
| 2
| 3
|
C[C@H]1CNC[C@@H](COc2cc(C(F)F)nc(Cl)n2)O1
| 1,893,389,389
|
BAGYMAOUYIWKGQ-BQBZGAKWSA-N
| 293.701
| 1.823
| 0
| 10
|
CDAE
| null |
C[C@H]1CNC[C@@H](COc2cc(C(F)F)nc(Cl)n2)O1
| true
|
CC1CCCC(CCC2CC(C)CC(C(C)C)C2)C1
|
c1cc(OCC2CNCCO2)ncn1
| 293.701
| 64.6987
| 1.8233
| 5
| 1
|
CCO[C@@]1(CN(C[C@@H](C)O)C(C)(C)C)CCOC1
| 2,259,809,572
|
DQYRUIBFGXIPHF-TZMCWYRMSA-N
| 259.39
| 1.663
| 0
| 10
|
CDAE
| null |
CCO[C@@]1(CN(C[C@@H](C)O)C(C)(C)C)CCOC1
| true
|
CCCC1(CC(CC(C)C)C(C)(C)C)CCCC1
|
C1CCOC1
| 259.39
| 72.7998
| 1.6633
| 4
| 1
|
CS(=O)(=O)N1CCC[C@H](NC[C@@H]2CC23CCCC3)C1
| 2,097,360,247
|
BLJWUIUKZRKDSR-STQMWFEESA-N
| 286.441
| 1.58
| 0
| 10
|
CDAE
| null |
CS(=O)(=O)N1CCC[C@H](NC[C@@H]2CC23CCCC3)C1
| true
|
CC(C)(C)C1CCCC(CCC2CC23CCCC3)C1
|
C1CNCC(NCC2CC23CCCC3)C1
| 286.441
| 76.4495
| 1.5803
| 3
| 1
|
Nc1ccc(NC(=O)CCOCC(F)F)c(C(=O)O)c1
| 232,323,597
|
SPGRASPLSQVMME-UHFFFAOYSA-N
| 288.25
| 1.577
| 0
| 10
|
CDAE
| null |
Nc1ccc(NC(=O)CCOCC(F)F)c(C(=O)O)c1
| true
|
CC(C)CCCCC(C)CC1CCC(C)CC1C(C)C
|
c1ccccc1
| 288.25
| 67.8834
| 1.5773
| 4
| 3
|
Cn1ncc([C@@H](O)C23CC(C)(CN2)C3)c1C(F)F
| 714,898,104
|
HUCISVICLPDORH-OIKLOGQESA-N
| 257.284
| 1.533
| 0
| 10
|
CDAE
| null |
Cn1ncc([C@@H](O)C23CC(C)(CN2)C3)c1C(F)F
| true
|
CC(C)C1C(C)CCC1C(C)C12CCC(C)(C1)C2
|
c1n[nH]cc1CC12CC(CN1)C2
| 257.284
| 61.1995
| 1.5332
| 4
| 2
|
COc1cncnc1N[C@H]1C[C@H](N)CC(C)(C)C1
| 703,326,729
|
FOBZFLUYAQYIGR-UWVGGRQHSA-N
| 250.346
| 1.803
| 0
| 10
|
CDAE
| null |
COc1cncnc1N[C@H]1C[C@H](N)CC(C)(C)C1
| true
|
CCC1CCCCC1CC1CC(C)CC(C)(C)C1
|
c1cc(NC2CCCCC2)ncn1
| 250.346
| 71.6021
| 1.8031
| 5
| 2
|
Cc1ncsc1C(=O)NC[C@@H]1C[C@H]1CC(=O)O
| 2,299,403,071
|
IVNXGQYEGUHSHU-YUMQZZPRSA-N
| 254.311
| 1.292
| 0
| 10
|
CDAE
| null |
Cc1ncsc1C(=O)NC[C@@H]1C[C@H]1CC(=O)O
| true
|
CC(C)CC1CC1CCC(C)C1CCCC1C
|
O=C(NCC1CC1)c1cncs1
| 254.311
| 63.034
| 1.29212
| 4
| 2
|
NC[C@@H](c1ccc(-n2cncn2)cc1)N1CC=CC1
| 2,268,186,982
|
BHBHEOXULRMZMU-AWEZNQCLSA-N
| 255.325
| 1.139
| 0
| 10
|
CDAE
| null |
NC[C@@H](c1ccc(-n2cncn2)cc1)N1CC=CC1
| true
|
CCC(C1CCCC1)C1CCC(C2CCCC2)CC1
|
C1=CCN(Cc2ccc(-n3cncn3)cc2)C1
| 255.325
| 73.8674
| 1.1389
| 5
| 1
|
O=C([C@H]1[C@H]2COCC[C@H]21)N1CC[C@]2(C(=O)O)CCC[C@H]12
| 2,149,998,932
|
QRFYREWDQAJOMT-DXHVMGJMSA-N
| 279.336
| 1.125
| 0
| 10
|
CDAE
| null |
O=C([C@@H]1[C@@H]2CCOC[C@@H]21)N1CC[C@]2(C(=O)O)CCC[C@H]12
| false
|
CC(C1CCC2(C(C)C)CCCC12)C1C2CCCCC21
|
O=C(C1C2CCOCC21)N1CCC2CCCC21
| 279.336
| 69.9438
| 1.1247
| 3
| 1
|
C[C@@H]1CCC[C@](NC2CC(C(N)=O)C2)(C(=O)O)CC1
| 2,347,638,285
|
NWUWZXHFXLPELS-ZIOCXDFPSA-N
| 268.357
| 1.264
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCC[C@](NC2CC(C(N)=O)C2)(C(=O)O)CC1
| true
|
CC1CCCC(CC2CC(C(C)C)C2)(C(C)C)CC1
|
C1CCCC(NC2CCC2)CC1
| 268.357
| 71.4579
| 1.2635
| 3
| 3
|
CCCN[C@@H](CO)CNC(=O)c1cc(Cl)cn1CC
| 1,425,847,173
|
DAWZMPRELOGENN-LLVKDONJSA-N
| 287.791
| 1.252
| 0
| 10
|
CDAE
| null |
CCCN[C@@H](CO)CNC(=O)c1cc(Cl)cn1CC
| true
|
CCCCC(CC)CCC(C)C1CC(C)CC1CC
|
c1cc[nH]c1
| 287.791
| 76.6167
| 1.2517
| 4
| 3
|
CNCc1cccnc1CN1CCC[C@H](N2CCC2)C1
| 702,280,866
|
IRKVGVGHBZAEHT-HNNXBMFYSA-N
| 274.412
| 1.471
| 0
| 10
|
CDAE
| null |
CNCc1cccnc1CN1CCC[C@H](N2CCC2)C1
| true
|
CCCC1CCCCC1CC1CCCC(C2CCC2)C1
|
c1ccc(CN2CCCC(N3CCC3)C2)nc1
| 274.412
| 81.4897
| 1.4711
| 4
| 1
|
O[C@]1(CCN2C[C@H]3CC(F)(F)C[C@H]3C2)CCNC1
| 2,062,777,728
|
XCTGGOOHJVWWSK-TUAOUCFPSA-N
| 260.328
| 1.078
| 0
| 10
|
CDAE
| null |
O[C@]1(CCN2C[C@@H]3CC(F)(F)C[C@@H]3C2)CCNC1
| false
|
CC1(C)CC2CC(CCC3(C)CCCC3)CC2C1
|
C1CC2CN(CCC3CCNC3)CC2C1
| 260.328
| 64.6545
| 1.078
| 3
| 2
|
COc1nccc(CN[C@@H]2CCN(C)[C@H](C)C2)n1
| 395,112,823
|
DGAMAMSCDXVHNN-GHMZBOCLSA-N
| 250.346
| 1.058
| 0
| 10
|
CDAE
| null |
COc1nccc(CN[C@@H]2CCN(C)[C@H](C)C2)n1
| true
|
CCC1CCCC(CCC2CCC(C)C(C)C2)C1
|
c1cc(CNC2CCNCC2)ncn1
| 250.346
| 70.5377
| 1.0575
| 5
| 1
|
Cc1nc(Cl)c(N)c(OC[C@@H]2NCC[C@@H]2C)n1
| 2,012,554,926
|
BKBFGHISKGYIDU-XPUUQOCRSA-N
| 256.737
| 1.397
| 0
| 10
|
CDAE
| null |
Cc1nc(Cl)c(N)c(OC[C@@H]2NCC[C@@H]2C)n1
| true
|
CC1CC(C)C(C)C(CCC2CCCC2C)C1
|
c1cc(OCC2CCCN2)ncn1
| 256.737
| 67.2581
| 1.39742
| 5
| 2
|
C[C@H](NS(=O)(=O)c1ccc(CN)s1)[C@@H]1C[C@H]1C
| 1,942,728,868
|
RNIRLBOFDCKQIO-KHQFGBGNSA-N
| 274.411
| 1.53
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H]1[C@H](C)NS(=O)(=O)c1ccc(CN)s1
| false
|
CCC1CCC(C(C)(C)CC(C)C2CC2C)C1
|
O=S(=O)(NCC1CC1)c1cccs1
| 274.411
| 69.2649
| 1.5296
| 4
| 2
|
CCCc1nc(NC)cc(N2CC[C@]3(O)C[C@@H]3C2)n1
| 2,265,259,229
|
YLSMBBGUJNUWIM-YGRLFVJLSA-N
| 262.357
| 1.432
| 0
| 10
|
CDAE
| null |
CCCc1nc(NC)cc(N2CC[C@]3(O)C[C@@H]3C2)n1
| true
|
CCCC1CC(CC)CC(C2CCC3(C)CC3C2)C1
|
c1cc(N2CCC3CC3C2)ncn1
| 262.357
| 75.4605
| 1.4319
| 5
| 2
|
CCCN(C)CC(C)(C)NCc1ccc(CO)o1
| 657,793,527
|
XLVOORASKFFNCF-UHFFFAOYSA-N
| 254.374
| 1.982
| 0
| 10
|
CDAE
| null |
CCCN(C)CC(C)(C)NCc1ccc(CO)o1
| true
|
CCCC(C)CC(C)(C)CCC1CCC(CC)C1
|
c1ccoc1
| 254.374
| 73.3375
| 1.9819
| 4
| 2
|
N[C@@H]1CCN(C(=O)c2ccc3nccn3c2)[C@@H]1C1CC1
| 2,187,158,667
|
YXYOEVLYQCACIU-TZMCWYRMSA-N
| 270.336
| 1.286
| 0
| 10
|
CDAE
| null |
N[C@@H]1CCN(C(=O)c2ccc3nccn3c2)[C@@H]1C1CC1
| true
|
CC1CCC(C(C)C2CCC3CCCC3C2)C1C1CC1
|
O=C(c1ccc2nccn2c1)N1CCCC1C1CC1
| 270.336
| 75.3329
| 1.2861
| 4
| 1
|
Cn1cnc2sc(C(=O)N3[C@H]4CC[C@@H](O)[C@H]3CC4)cc21
| 2,238,215,760
|
SNFNCDRQTLTZFX-FXPVBKGRSA-N
| 291.376
| 1.763
| 0
| 10
|
CDAE
| null |
Cn1cnc2sc(C(=O)N3[C@H]4CC[C@@H](O)[C@H]3CC4)cc21
| true
|
CC1CCC2CC(C(C)C3C4CCC(C)C3CC4)CC12
|
O=C(c1cc2[nH]cnc2s1)N1C2CCCC1CC2
| 291.376
| 76.8113
| 1.7627
| 5
| 1
|
COC(C)(C)[C@@H](N)C(=O)N1CCC[C@H](OC2CCC2)C1
| 1,972,998,789
|
YABKVBQIMTWCCP-STQMWFEESA-N
| 284.4
| 1.299
| 0
| 10
|
CDAE
| null |
COC(C)(C)[C@@H](N)C(=O)N1CCC[C@H](OC2CCC2)C1
| true
|
CCC(C)(C)C(C)C(C)C1CCCC(CC2CCC2)C1
|
C1CC(OC2CCCNC2)C1
| 284.4
| 77.3894
| 1.2988
| 4
| 1
|
CC(C)[C@@H]1CC[C@H](N(C)[C@H]2CCC[C@@](N)(C(N)=O)C2)C1
| 2,206,173,353
|
LFXYDLSRHARABV-HOSILWTGSA-N
| 281.444
| 1.868
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1CC[C@H](N(C)[C@H]2CCC[C@@](N)(C(N)=O)C2)C1
| true
|
CC(C)C1CCC(C(C)C2CCCC(C)(C(C)C)C2)C1
|
C1CCC(NC2CCCC2)CC1
| 281.444
| 82.0988
| 1.8683
| 3
| 2
|
CCNc1nc(C)[nH]c(=NC[C@H]2CC(F)(F)CN2)c1C
| 2,174,010,760
|
JLLUIBBXKAZWLA-SNVBAGLBSA-N
| 285.342
| 1.356
| 0
| 10
|
CDAE
| null |
CCNc1nc(C)[nH]c(=NC[C@H]2CC(F)(F)CN2)c1C
| true
|
CCCC1CC(C)CC(CCC2CCC(C)(C)C2)C1C
|
c1cc(=NCC2CCCN2)[nH]cn1
| 285.342
| 74.0101
| 1.35624
| 4
| 3
|
CCN(CCCC(=O)O)C(=O)N[C@@H]1CCO[C@H](C)C1
| 2,088,026,886
|
FWRVFYWWCQZEAP-GHMZBOCLSA-N
| 272.345
| 1.45
| 0
| 10
|
CDAE
| null |
CCN(CCCC(=O)O)C(=O)N[C@@H]1CCO[C@H](C)C1
| true
|
CCC(CCCC(C)C)C(C)CC1CCCC(C)C1
|
C1CCOCC1
| 272.345
| 71.0845
| 1.4502
| 3
| 2
|
COc1c(O)nc(O)n([C@@H](c2cccs2)C(C)C)c1=O
| 2,154,773,677
|
IAQKVHKZNJYJON-SECBINFHSA-N
| 296.348
| 1.97
| 0
| 10
|
CDAE
| null |
COc1c(O)nc(O)n([C@@H](c2cccs2)C(C)C)c1=O
| true
|
CCC1C(C)CC(C)C(C(C(C)C)C2CCCC2)C1C
|
O=c1ccncn1Cc1cccs1
| 296.348
| 75.6746
| 1.97
| 7
| 2
|
C[C@@H]1CCCC[C@@]1(C)N[C@@]1(C(=O)O)C[C@H]2CN[C@H]1C2
| 2,348,495,264
|
HJYJUGNCYLCZEF-NUNXZZDCSA-N
| 266.385
| 1.75
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCCC[C@@]1(C)N[C@@]1(C(=O)O)C[C@H]2CN[C@H]1C2
| true
|
CC1CCCCC1(C)CC1(C(C)C)CC2CCC1C2
|
C1CCC(NC2CC3CNC2C3)CC1
| 266.385
| 74.0542
| 1.75
| 3
| 3
|
CC[C@H]1COC[C@]1(C(=O)O)N(CCCO)C1CCC1
| 2,348,129,659
|
OTCKJHBJMGMOAI-FZMZJTMJSA-N
| 271.357
| 1.103
| 0
| 10
|
CDAE
| null |
CC[C@H]1COC[C@]1(C(=O)O)N(CCCO)C1CCC1
| true
|
CCCCC(C1CCC1)C1(C(C)C)CCCC1CC
|
C1CC(NC2CCOC2)C1
| 271.357
| 71.0146
| 1.1031
| 4
| 2
|
CS[C@@H]1CC[C@H]1N(C)C[C@H]1CCC2(CNC2)CO1
| 2,327,899,689
|
NYUOFKSJDHFKLA-JHJVBQTASA-N
| 270.442
| 1.581
| 0
| 10
|
CDAE
| null |
CS[C@@H]1CC[C@H]1N(C)C[C@H]1CCC2(CNC2)CO1
| true
|
CCC1CCC1C(C)CC1CCC2(CCC2)CC1
|
C1CC(NCC2CCC3(CNC3)CO2)C1
| 270.442
| 77.2317
| 1.5808
| 4
| 1
|
Cn1ncnc1C1(O)CN(C/C=C/c2ccc(F)cc2)C1
| 895,619,063
|
RECWGZCKDFKZDE-NSCUHMNNSA-N
| 288.326
| 1.171
| 0
| 10
|
CDAE
| null |
Cn1ncnc1C1(O)CN(C/C=C/c2ccc(F)cc2)C1
| true
|
CC1CCC(CCCC2CC(C)(C3CCCC3C)C2)CC1
|
C(=Cc1ccccc1)CN1CC(c2ncn[nH]2)C1
| 288.326
| 76.7738
| 1.1708
| 5
| 1
|
CP(C)(=O)CN1CCN(C[C@@H]2C[C@@H]3NCC[C@H]32)CC1
| 2,270,887,015
|
MGZFKCMZPSTAOV-IHRRRGAJSA-N
| 285.372
| 1.182
| 0
| 10
|
CDAE
| null |
CP(C)(=O)CN1CCN(C[C@@H]2C[C@@H]3NCC[C@@H]23)CC1
| false
|
CC(C)(C)CC1CCC(CC2CC3CCCC32)CC1
|
C1CN(CC2CC3NCCC23)CCN1
| 285.372
| 80.3392
| 1.1822
| 4
| 1
|
COCC(COC)COC(=O)c1cc(Cl)ccn1
| 2,085,913,707
|
DVVWMQVGRUSJNX-UHFFFAOYSA-N
| 273.716
| 1.801
| 0
| 10
|
CDAE
| null |
COCC(COC)COC(=O)c1cc(Cl)ccn1
| true
|
CCCC(CCC)CCC(C)C1CCCC(C)C1
|
c1ccncc1
| 273.716
| 66.7715
| 1.8008
| 5
| 0
|
CS(=O)(=O)c1ccccc1NC(=O)[C@]12C[C@H](CCN1)C2
| 2,192,501,056
|
IIHACKUXQFVSIP-WJONMLJTSA-N
| 294.376
| 1.171
| 0
| 10
|
CDAE
| null |
CS(=O)(=O)c1ccccc1NC(=O)[C@]12C[C@H](CCN1)C2
| true
|
CC(CC1CCCCC1C(C)(C)C)C12CCCC(C1)C2
|
O=C(Nc1ccccc1)C12CC(CCN1)C2
| 294.376
| 76.2562
| 1.1707
| 4
| 2
|
CN1CC[C@H](N[C@@H]2CCCC[C@@H]2[C@H]2CCCN2)CC1=O
| 2,188,494,791
|
QPZHREZJWHSAMX-GBJTYRQASA-N
| 279.428
| 1.508
| 0
| 10
|
CDAE
| null |
CN1CC[C@H](N[C@@H]2CCCC[C@@H]2[C@H]2CCCN2)CC1=O
| true
|
CC1CCC(CC2CCCCC2C2CCCC2)CC1C
|
O=C1CC(NC2CCCCC2C2CCCN2)CCN1
| 279.428
| 80.5654
| 1.5076
| 3
| 2
|
NCc1cc(F)cc(N2CC[C@@H]3NC(=O)CC[C@@H]3C2)c1
| 227,597,464
|
GQSXFMLNNNSLOQ-RISCZKNCSA-N
| 277.343
| 1.389
| 0
| 10
|
CDAE
| null |
NCc1cc(F)cc(N2CC[C@@H]3NC(=O)CC[C@@H]3C2)c1
| true
|
CCC1CC(C)CC(C2CCC3CC(C)CCC3C2)C1
|
O=C1CCC2CN(c3ccccc3)CCC2N1
| 277.343
| 75.7761
| 1.3893
| 3
| 2
|
COc1cccc(F)c1NC(=O)c1c[nH]ccc1=NN
| 2,235,779,386
|
RPPXDOWILZDLMC-UHFFFAOYSA-N
| 276.271
| 1.189
| 0
| 10
|
CDAE
| null |
COc1cccc(F)c1NC(=O)c1c[nH]ccc1=NN
| true
|
CCC1CCCCC1C(C)CC1C(C)CCCC1CC
|
N=c1cc[nH]cc1C(=O)Nc1ccccc1
| 276.271
| 71.4483
| 1.1891
| 4
| 3
|
NNc1ccnc(COc2ccc(Cl)cc2C(N)=O)n1
| 2,203,403,556
|
BYBOMWDKOOHOQG-UHFFFAOYSA-N
| 293.714
| 1.094
| 0
| 10
|
CDAE
| null |
NNc1ccnc(COc2ccc(Cl)cc2C(N)=O)n1
| true
|
CCC1CCCC(CCC2CCC(C)CC2C(C)C)C1
|
c1ccc(OCc2ncccn2)cc1
| 293.714
| 74.144
| 1.0935
| 6
| 3
|
CCN(CCNC(=O)CCc1ccco1)C[C@@H](C)O
| 1,567,326,362
|
GTLDIYBBRGXQBS-GFCCVEGCSA-N
| 268.357
| 1.031
| 0
| 10
|
CDAE
| null |
CCN(CCNC(=O)CCc1ccco1)C[C@@H](C)O
| true
|
CCC(CCCC(C)CCC1CCCC1)CC(C)C
|
c1ccoc1
| 268.357
| 73.8335
| 1.0311
| 4
| 2
|
COC(=O)N[C@@H](C)CNCCc1ncccc1C
| 2,261,482,709
|
VSADFUHKSUDXLM-NSHDSACASA-N
| 251.33
| 1.267
| 0
| 10
|
CDAE
| null |
COC(=O)N[C@@H](C)CNCCc1ncccc1C
| true
|
CCC(C)CC(C)CCCCC1CCCCC1C
|
c1ccncc1
| 251.33
| 70.5504
| 1.26662
| 4
| 2
|
COc1cc(COCC(=O)N2C[C@@H](C)[C@H](C)C2)ccn1
| 859,726,792
|
MVXVLBKLSKUSHH-VXGBXAGGSA-N
| 278.352
| 1.721
| 0
| 10
|
CDAE
| null |
COc1cc(COCC(=O)N2C[C@@H](C)[C@H](C)C2)ccn1
| true
|
CCC1CCCC(CCCC(C)C2CC(C)C(C)C2)C1
|
O=C(COCc1ccncc1)N1CCCC1
| 278.352
| 75.353
| 1.7212
| 4
| 0
|
COc1cc(C[C@H]2[C@@H](N)COC2(C)C)cc(OC)c1
| 2,277,770,664
|
TXENKKJAANXCTA-KBPBESRZSA-N
| 265.353
| 1.999
| 0
| 10
|
CDAE
| null |
COc1cc(C[C@H]2[C@@H](N)COC2(C)C)cc(OC)c1
| true
|
CCC1CC(CC)CC(CC2C(C)CCC2(C)C)C1
|
c1ccc(CC2CCOC2)cc1
| 265.353
| 74.7464
| 1.9986
| 4
| 1
|
CCN1CCN(C(=O)C[C@@H](C)[C@H]2CCCO2)C(C)(C)C1=O
| 613,685,715
|
XKCBXIHJIOCGBM-CHWSQXEVSA-N
| 296.411
| 1.661
| 0
| 10
|
CDAE
| null |
CCN1CCN(C(=O)C[C@@H](C)[C@H]2CCCO2)C(C)(C)C1=O
| true
|
CCC1CCC(C(C)CC(C)C2CCCC2)C(C)(C)C1C
|
O=C1CN(C(=O)CCC2CCCO2)CCN1
| 296.411
| 80.801
| 1.6609
| 3
| 0
|
CN[C@@H](CC1(C)CC(C)C1)C1(O)COCCOC1
| 2,253,720,619
|
UZXCBANHJOFPQA-CPCZMJQVSA-N
| 257.374
| 1.179
| 0
| 10
|
CDAE
| null |
CN[C@@H](CC1(C)CC(C)C1)C1(O)COCCOC1
| true
|
CCC(CC1(C)CC(C)C1)C1(C)CCCCCC1
|
C1CC(CCC2COCCOC2)C1
| 257.374
| 70.5575
| 1.1786
| 4
| 2
|
CCO[C@@H]1C[C@H]([C@@H](N)C(COC)COC)C1(C)C
| 2,078,646,845
|
HMMFQIASYLNFPZ-UPJWGTAASA-N
| 259.39
| 1.674
| 0
| 10
|
CDAE
| null |
CCO[C@@H]1C[C@H]([C@@H](N)C(COC)COC)C1(C)C
| true
|
CCCC(CCC)C(C)C1CC(CCC)C1(C)C
|
C1CCC1
| 259.39
| 72.5194
| 1.6739
| 4
| 1
|
CC1(C)NCC[C@H]1CC(=O)N[C@H]1CCCC[C@@H]1O
| 1,966,919,557
|
KFBLFYBDWRXPQE-SRVKXCTJSA-N
| 254.374
| 1.184
| 0
| 10
|
CDAE
| null |
CC1(C)NCC[C@H]1CC(=O)N[C@H]1CCCC[C@@H]1O
| true
|
CC(CC1CCCCC1C)CC1CCCC1(C)C
|
O=C(CC1CCNC1)NC1CCCCC1
| 254.374
| 71.2112
| 1.1843
| 3
| 3
|
COC(=O)c1coc(C(=O)NOCC2CCC2)c1
| 856,349,349
|
DTFPJLMOSOBRQU-UHFFFAOYSA-N
| 253.254
| 1.528
| 0
| 10
|
CDAE
| null |
COC(=O)c1coc(C(=O)NOCC2CCC2)c1
| true
|
CCC(C)C1CCC(C(C)CCCC2CCC2)C1
|
O=C(NOCC1CCC1)c1ccco1
| 253.254
| 60.8067
| 1.5277
| 5
| 1
|
O=Cc1ccccc1S(=O)(=O)N1CCC[C@H]2NCC[C@H]21
| 866,827,923
|
TWWBBRMPAHNKPW-CHWSQXEVSA-N
| 294.376
| 1.014
| 0
| 10
|
CDAE
| null |
O=Cc1ccccc1S(=O)(=O)N1CCC[C@H]2NCC[C@H]21
| true
|
CCC1CCCCC1C(C)(C)C1CCCC2CCCC21
|
O=S(=O)(c1ccccc1)N1CCCC2NCCC21
| 294.376
| 75.151
| 1.0141
| 4
| 1
|
C[C@H](O[C@]1(C(=O)O)C2CCN(CC2)C12CC2)C(F)F
| 2,270,564,846
|
ZJVXNAJTROKQPD-SDBXPKJASA-N
| 275.295
| 1.738
| 0
| 10
|
CDAE
| null |
C[C@H](O[C@]1(C(=O)O)C2CCN(CC2)C12CC2)C(F)F
| true
|
CC(C)C(C)CC1(C(C)C)C2CCC(CC2)C12CC2
|
C1CN2CCC1CC21CC1
| 275.295
| 63.1798
| 1.7382
| 3
| 1
|
CC[C@H](C(=O)NC[C@@H](O)c1ccc(C)cc1)C(=O)OC
| 276,671,124
|
DQXYTEIPDQLXTH-CHWSQXEVSA-N
| 279.336
| 1.344
| 0
| 10
|
CDAE
| null |
CC[C@H](C(=O)NC[C@@H](O)c1ccc(C)cc1)C(=O)OC
| true
|
CCC(C)C(CC)C(C)CCC(C)C1CCC(C)CC1
|
c1ccccc1
| 279.336
| 74.9455
| 1.34382
| 4
| 2
|
CNCc1nccnc1OC[C@H]1C[C@]12CCCOC2
| 1,897,079,604
|
YMTZZZAZJHFDKL-RISCZKNCSA-N
| 263.341
| 1.392
| 0
| 10
|
CDAE
| null |
CNCc1nccnc1OC[C@H]1C[C@]12CCCOC2
| true
|
CCCC1CCCCC1CCC1CC12CCCCC2
|
c1cnc(OCC2CC23CCCOC3)cn1
| 263.341
| 70.8837
| 1.3915
| 5
| 1
|
C[C@@]1(O)CCN(C(=O)C=Cc2cccs2)C[C@H]1O
| 2,077,304,916
|
REOUAVACURIRBE-DGCLKSJQSA-N
| 267.35
| 1.106
| 0
| 10
|
CDAE
| null |
C[C@@]1(O)CCN(C(=O)C=Cc2cccs2)C[C@H]1O
| true
|
CC(CCC1CCCC1)C1CCC(C)(C)C(C)C1
|
O=C(C=Cc1cccs1)N1CCCCC1
| 267.35
| 71.1806
| 1.1055
| 4
| 2
|
CSc1cccnc1C(=O)NCC1(C(=O)O)CC1
| 652,069,316
|
GYXCHQFPZCCURA-UHFFFAOYSA-N
| 266.322
| 1.398
| 0
| 10
|
CDAE
| null |
CSc1cccnc1C(=O)NCC1(C(=O)O)CC1
| true
|
CCC1CCCCC1C(C)CCC1(C(C)C)CC1
|
O=C(NCC1CC1)c1ccccn1
| 266.322
| 67.654
| 1.3981
| 4
| 2
|
C[C@@H]1OCC[C@@]1(NCC[C@@H]1CC(C)(C)CO1)C(=O)O
| 2,345,528,865
|
LJILFNQSEKRORJ-WDMOLILDSA-N
| 271.357
| 1.413
| 0
| 10
|
CDAE
| null |
C[C@@H]1OCC[C@@]1(NCC[C@@H]1CC(C)(C)CO1)C(=O)O
| true
|
CC(C)C1(CCCC2CCC(C)(C)C2)CCCC1C
|
C1COC(CCNC2CCOC2)C1
| 271.357
| 71.1555
| 1.4134
| 4
| 2
|
Nc1cc(F)cnc1OCC1(C(F)F)CCNCC1
| 2,274,215,425
|
QPMJYQFQTCANDZ-UHFFFAOYSA-N
| 275.274
| 1.817
| 0
| 10
|
CDAE
| null |
Nc1cc(F)cnc1OCC1(C(F)F)CCNCC1
| true
|
CC1CCC(CCC2(C(C)C)CCCCC2)C(C)C1
|
c1ccc(OCC2CCNCC2)nc1
| 275.274
| 64.6431
| 1.8166
| 4
| 2
|
O=S(=O)(C1CCCCCC1)N1CCC(CO)CC1
| 2,043,213,470
|
QRPNLGOROSASMD-UHFFFAOYSA-N
| 275.414
| 1.743
| 0
| 10
|
CDAE
| null |
O=S(=O)(C1CCCCCC1)N1CCC(CO)CC1
| true
|
CCC1CCC(C(C)(C)C2CCCCCC2)CC1
|
O=S(=O)(C1CCCCCC1)N1CCCCC1
| 275.414
| 71.7926
| 1.7433
| 3
| 1
|
CC[C@@H](C)[C@@H](C(=O)O)N(C)c1ccnc(C(=O)OC)c1
| 2,174,973,590
|
FOODICJEGMPHOS-SKDRFNHKSA-N
| 280.324
| 1.804
| 0
| 10
|
CDAE
| null |
CC[C@@H](C)[C@@H](C(=O)O)N(C)c1ccnc(C(=O)OC)c1
| true
|
CCC(C)C1CCCC(C(C)C(C(C)C)C(C)CC)C1
|
c1ccncc1
| 280.324
| 74.8583
| 1.8037
| 5
| 1
|
C[C@@H](O)CC(C)(C)CNS(=O)(=O)C1CCC(O)CC1
| 2,101,537,879
|
CAYORNZXEIZQCX-VOMCLLRMSA-N
| 293.429
| 1.006
| 0
| 10
|
CDAE
| null |
C[C@@H](O)CC(C)(C)CNS(=O)(=O)C1CCC(O)CC1
| true
|
CC(C)CC(C)(C)CCC(C)(C)C1CCC(C)CC1
|
C1CCCCC1
| 293.429
| 75.2641
| 1.0064
| 4
| 3
|
COc1cccc(CN[C@@H]2CCO[C@@](C)(C(=O)O)C2)n1
| 1,646,238,233
|
NSWFCIIZJDKQNY-QMTHXVAHSA-N
| 280.324
| 1.202
| 0
| 10
|
CDAE
| null |
COc1cccc(CN[C@@H]2CCO[C@@](C)(C(=O)O)C2)n1
| true
|
CCC1CCCC(CCC2CCCC(C)(C(C)C)C2)C1
|
c1ccc(CNC2CCOCC2)nc1
| 280.324
| 72.6435
| 1.2021
| 5
| 2
|
CCn1cc([C@@H](O)c2cnc(OC)c(Cl)c2)nn1
| 2,259,054,677
|
DAGOCGYUXHVKLE-JTQLQIEISA-N
| 268.704
| 1.437
| 0
| 10
|
CDAE
| null |
CCn1cc([C@@H](O)c2cnc(OC)c(Cl)c2)nn1
| true
|
CCC1CCC(C(C)C2CCC(CC)C(C)C2)C1
|
c1cncc(Cc2c[nH]nn2)c1
| 268.704
| 65.5568
| 1.4367
| 6
| 1
|
CCCn1nccc1C(=O)N(CC)[C@@H]1CCN(C)C1
| 617,561,479
|
MECSWEHVTKFTHR-GFCCVEGCSA-N
| 264.373
| 1.459
| 0
| 10
|
CDAE
| null |
CCCn1nccc1C(=O)N(CC)[C@@H]1CCN(C)C1
| true
|
CCCC1CCCC1C(C)C(CC)C1CCC(C)C1
|
O=C(NC1CCNC1)c1ccn[nH]1
| 264.373
| 75.1305
| 1.4593
| 4
| 0
|
CCO[C@@H]1C[C@H](N2C(=O)[C@@H](C)N[C@H]2CC)C1(C)C
| 300,619,966
|
DFPDYJYWTPTCAU-WRWGMCAJSA-N
| 254.374
| 1.746
| 0
| 10
|
CDAE
| null |
CCO[C@@H]1C[C@H](N2C(=O)[C@@H](C)N[C@H]2CC)C1(C)C
| true
|
CCCC1CC(C2C(CC)CC(C)C2C)C1(C)C
|
O=C1CNCN1C1CCC1
| 254.374
| 71.1227
| 1.7464
| 3
| 1
|
C[C@H](CNCc1nncs1)NC(=O)C(F)=C1CCCC1
| 1,669,273,926
|
XDDZIODZJUYJNM-SECBINFHSA-N
| 298.387
| 1.93
| 0
| 10
|
CDAE
| null |
C[C@H](CNCc1nncs1)NC(=O)C(F)=C1CCCC1
| true
|
CC(CCCC1CCCC1)CC(C)C(C)C1CCCC1
|
O=C(C=C1CCCC1)NCCNCc1nncs1
| 298.387
| 75.8224
| 1.93
| 5
| 2
|
CCC[C@H](CN)CNC(=O)c1ccn2c(C)nnc2c1
| 2,188,087,376
|
OJEVCBKODVNKSK-LLVKDONJSA-N
| 275.356
| 1.143
| 0
| 10
|
CDAE
| null |
CCC[C@H](CN)CNC(=O)c1ccn2c(C)nnc2c1
| true
|
CCCC(CC)CCC(C)C1CCC2C(C)CCC2C1
|
c1ccn2cnnc2c1
| 275.356
| 77.5096
| 1.14252
| 5
| 2
|
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CNCC(C)(C)C1
| 1,968,784,054
|
PLAVKMRSQILOAG-STQMWFEESA-N
| 268.401
| 1.507
| 0
| 10
|
CDAE
| null |
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CNCC(C)(C)C1
| true
|
CCC(CC1CCCC1)C(C)C1CCCC(C)(C)C1
|
O=C(NCC1CCOC1)C1CCCNC1
| 268.401
| 75.9377
| 1.5071
| 3
| 1
|
CNC(=O)Cc1ccccc1NC(=O)/C=C/[C@H]1CCCO1
| 1,345,633,396
|
HQXDSYRCFNIKDY-MMQHEFTJSA-N
| 288.347
| 1.649
| 0
| 10
|
CDAE
| null |
CNC(=O)Cc1ccccc1NC(=O)/C=C/[C@H]1CCCO1
| true
|
CCC(C)CC1CCCCC1CC(C)CCC1CCCC1
|
O=C(C=CC1CCCO1)Nc1ccccc1
| 288.347
| 80.9564
| 1.6488
| 3
| 2
|
CC[C@H](NC[C@H]1COC[C@@H]1O)c1cccc(C)n1
| 2,062,277,060
|
GWKWGCMWYYEGIN-OBJOEFQTSA-N
| 250.342
| 1.438
| 0
| 10
|
CDAE
| null |
CC[C@H](NC[C@H]1COC[C@@H]1O)c1cccc(C)n1
| true
|
CCC(CCC1CCCC1C)C1CCCC(C)C1
|
c1ccc(CNCC2CCOC2)nc1
| 250.342
| 70.3245
| 1.43802
| 4
| 2
|
O=C(O)[C@]1(N[C@@H]2CC23CCOCC3)C[C@H]2CCC[C@H]21
| 2,347,882,742
|
RQGVERHOOYOIFB-BLTAXRJOSA-N
| 265.353
| 1.789
| 0
| 10
|
CDAE
| null |
O=C(O)[C@]1(N[C@@H]2CC23CCOCC3)C[C@H]2CCC[C@H]21
| true
|
CC(C)C1(CC2CC23CCCCC3)CC2CCCC21
|
C1CC2CC(NC3CC34CCOCC4)C2C1
| 265.353
| 69.8415
| 1.7885
| 3
| 2
|
CN(C)[C@H]1[C@@H]2CN([C@](C)(CN)CC3CCC3)C[C@@H]21
| 384,950,836
|
VITWYPWQZMWORB-YJNKXOJESA-N
| 251.418
| 1.386
| 0
| 10
|
CDAE
| null |
CN(C)[C@H]1[C@@H]2CN([C@](C)(CN)CC3CCC3)C[C@@H]21
| true
|
CCC(C)(CC1CCC1)C1CC2C(C1)C2C(C)C
|
C1CC(CCN2CC3CC3C2)C1
| 251.418
| 75.4454
| 1.3858
| 3
| 1
|
COCc1cc([C@@]2(N)CCOC(C)(C)C2)ccn1
| 2,219,099,404
|
CCTXEPUSSQEADL-CQSZACIVSA-N
| 250.342
| 1.971
| 0
| 10
|
CDAE
| null |
COCc1cc([C@@]2(N)CCOC(C)(C)C2)ccn1
| true
|
CCCC1CCCC(C2(C)CCCC(C)(C)C2)C1
|
c1cc(C2CCOCC2)ccn1
| 250.342
| 70.0804
| 1.971
| 4
| 1
|
COc1ccc(CN2CC(=O)NC[C@@H]2C)c(F)c1
| 2,060,839,390
|
CXOVPCJDNXSWFP-VIFPVBQESA-N
| 252.289
| 1.155
| 0
| 10
|
CDAE
| null |
COc1ccc(CN2CC(=O)NC[C@@H]2C)c(F)c1
| true
|
CCC1CCC(CC2CC(C)CCC2C)C(C)C1
|
O=C1CN(Cc2ccccc2)CCN1
| 252.289
| 65.8337
| 1.1546
| 3
| 1
|
C[C@@H]1CC[C@H](N(C)C(=O)[C@]2(CN)CCCOC2)CS1
| 710,405,307
|
QEMSDVMBGTZPTA-DYEKYZERSA-N
| 286.441
| 1.484
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H](N(C)C(=O)[C@]2(CN)CCCOC2)CS1
| true
|
CCC1(C(C)C(C)C2CCC(C)CC2)CCCCC1
|
O=C(NC1CCCSC1)C1CCCOC1
| 286.441
| 79.2524
| 1.4844
| 4
| 1
|
CC(C)(C)OC(=O)N[C@@H]1COC2(CCC2)C[C@H]1C(=O)O
| 1,848,350,860
|
FOOBLNODEVEAQG-NXEZZACHSA-N
| 285.34
| 1.924
| 0
| 10
|
CDAE
| null |
CC(C)(C)OC(=O)N[C@@H]1COC2(CCC2)C[C@H]1C(=O)O
| true
|
CC(CC1CCC2(CCC2)CC1C(C)C)CC(C)(C)C
|
C1CCC2(CCC2)OC1
| 285.34
| 71.4345
| 1.9235
| 4
| 2
|
CC(C)Cc1n[nH]c(=N[C@H]2CNCC(C)(C)C2)s1
| 1,922,759,164
|
KNMAMQITVPHVFO-SNVBAGLBSA-N
| 268.43
| 1.959
| 0
| 10
|
CDAE
| null |
CC(C)Cc1n[nH]c(=N[C@H]2CNCC(C)(C)C2)s1
| true
|
CC(C)CC1CCC(CC2CCCC(C)(C)C2)C1
|
c1n[nH]c(=NC2CCCNC2)s1
| 268.43
| 75.6254
| 1.9585
| 4
| 2
|
CCc1ccc(NC(=S)N[C@H]2CCNC2=O)cc1
| 849,266,262
|
CZWMFYCALZCPTL-NSHDSACASA-N
| 263.366
| 1.424
| 0
| 10
|
CDAE
| null |
CCc1ccc(NC(=S)N[C@H]2CCNC2=O)cc1
| true
|
CCC1CCC(CC(C)CC2CCCC2C)CC1
|
O=C1NCCC1NC(=S)Nc1ccccc1
| 263.366
| 76.5911
| 1.4239
| 2
| 3
|
C[C@@H](N)c1c(F)cccc1N1C[C@@H]2C[C@H]1[C@H]2CO
| 2,311,887,670
|
ZEMGIKQWDMXXCR-QYTUQVAYSA-N
| 250.317
| 1.662
| 0
| 10
|
CDAE
| null |
C[C@@H](N)c1c(F)cccc1N1C[C@@H]2C[C@H]1[C@H]2CO
| true
|
CCC1C2CC1C(C1CCCC(C)C1C(C)C)C2
|
c1ccc(N2CC3CC2C3)cc1
| 250.317
| 68.8192
| 1.6624
| 3
| 2
|
CCCN[C@@H]1COC[C@H]1CN1CCCN(CC)C[C@H]1C
| 320,624,229
|
AKGGGFCLZHCOOI-BZUAXINKSA-N
| 283.46
| 1.417
| 0
| 10
|
CDAE
| null |
CCCN[C@@H]1COC[C@H]1CN1CCCN(CC)C[C@H]1C
| true
|
CCCCC1CCCC1CC1CCCC(CC)CC1C
|
C1CNCCN(CC2CCOC2)C1
| 283.46
| 84.1567
| 1.4171
| 4
| 1
|
Cn1nccc1-c1ccccc1CN[C@H]1C[C@@H](CO)C1
| 631,197,756
|
MEJLVYTXDZCWFR-XBXGTLAGSA-N
| 271.364
| 1.948
| 0
| 10
|
CDAE
| null |
Cn1nccc1-c1ccccc1CN[C@H]1C[C@@H](CO)C1
| true
|
CCC1CC(CCC2CCCCC2C2CCCC2C)C1
|
c1ccc(-c2ccn[nH]2)c(CNC2CCC2)c1
| 271.364
| 79.0815
| 1.9476
| 4
| 2
|
Cc1nn(C)cc1C(=O)NC[C@@H]1C[C@@H]2CCCC[C@H]2N1
| 2,241,004,968
|
HLGUMIWLVMGQOE-SGMGOOAPSA-N
| 276.384
| 1.379
| 0
| 10
|
CDAE
| null |
Cc1nn(C)cc1C(=O)NC[C@@H]1C[C@@H]2CCCC[C@H]2N1
| true
|
CC1CC(C)C(C(C)CCC2CC3CCCCC3C2)C1
|
O=C(NCC1CC2CCCCC2N1)c1cn[nH]c1
| 276.384
| 77.5649
| 1.37902
| 4
| 2
|
CCC[C@H]1COC[C@]1(NCc1ncco1)C(=O)O
| 2,323,990,007
|
MNBTUDUZDXHPOC-JOYOIKCWSA-N
| 254.286
| 1.034
| 0
| 10
|
CDAE
| null |
CCC[C@H]1COC[C@]1(NCc1ncco1)C(=O)O
| true
|
CCCC1CCCC1(CCC1CCCC1)C(C)C
|
c1coc(CNC2CCOC2)n1
| 254.286
| 62.9265
| 1.0341
| 5
| 2
|
CN(C[C@H]1CC1(C)C)C(=O)NCCOC1CCOCC1
| 927,502,594
|
NDOBQXZHLZLQRV-GFCCVEGCSA-N
| 284.4
| 1.87
| 0
| 10
|
CDAE
| null |
CN(C[C@H]1CC1(C)C)C(=O)NCCOC1CCOCC1
| true
|
CC(CCCCC1CCCCC1)C(C)CC1CC1(C)C
|
O=C(NCCOC1CCOCC1)NCC1CC1
| 284.4
| 77.7097
| 1.8695
| 3
| 1
|
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