Broad_ID
stringlengths 22
22
| Name
stringlengths 2
102
| SMILES
stringlengths 3
302
| Pred_Score
float64 0
0.93
| Mean_Inhibition
float64 0.04
0.91
⌀ | ClinTox (low = less predicted toxicity)
float64 0
1
⌀ | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| pubchem_name
stringlengths 4
716
⌀ | pubchem_id
float64 6
177M
⌀ | smiles
stringlengths 3
438
| scaffold
stringlengths 5
140
⌀ | mwt
float64 46
2.09k
| clogp
float64 -35.77
12.9
| tpsa
float64 0
1.26k
| is_train
bool 1
class | is_test
bool 1
class | is_validation
bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BRD-K77073709-435-01-2
|
cefminox
|
CO[C@]1(NC(=O)CSC[C@@H](N)C(O)=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O
| 0.931014
| 0.7304
| 0.281643
|
SCB-18087650
|
JSDXOWVAHXDYCU-VXSYNFHWSA-N
|
cefminox
| 71,141
|
CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
|
O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12
| 519.066459
| -1.84
| 202.86
| true
| false
| false
|
BRD-K04301924-236-01-6
|
ceftizoxim
|
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O)c1csc(N)n1
| 0.897801
| 0.04475
| 0.060884
|
SCB-54329101
|
NNULBSISHYWZJU-LDYMZIIASA-N
|
(e/z)-ceftizoxime
| 50,194
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
|
N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn1
| 383.035811
| -0.5558
| 147.21
| true
| false
| false
|
BRD-K48470486-236-12-4
|
cefmetazole
|
CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O
| 0.896626
| 0.77525
| 0.001164
|
SCB-10816949
|
SNBUBQHDYVFSQF-HIFRSBDPSA-N
|
cefmetazole
| 42,008
|
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
|
O=C1C[C@H]2SCC(CSc3nnn[nH]3)=CN12
| 471.04533
| -0.72832
| 163.33
| true
| false
| false
|
BRD-K78364995-236-16-7
|
cefotaxime
|
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)c1csc(N)n1
| 0.875134
| 0.04135
| 0.025665
|
SCB-42837273
|
GPRBEKHLDVQUJE-QMTHXVAHSA-N
|
(6r,7r)-3-(acetyloxymethyl)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| 456,256
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
|
N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn1
| 455.05694
| -0.6225
| 173.51
| true
| false
| false
|
BRD-K27798832-001-01-5
|
cefetamet
|
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(O)=O)c1csc(N)n1
| 0.861591
| 0.04295
| 0.027228
|
SCB-44780288
|
MQLRYUCJDNBWMV-PRHODGIISA-N
|
(6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| 123,891
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1
|
N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn1
| 397.051461
| -0.1657
| 147.21
| true
| false
| false
|
BRD-K27130738-236-15-8
|
cefamandole
|
Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)c1ccccc1)C2=O)C(O)=O
| 0.851349
| 0.63155
| 0.004676
|
SCB-52404548
|
OLVCFLKTBJRLHI-AXAPSJFSSA-N
|
cefamandole
| 456,255
|
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@H]12
| 462.07801
| -0.2256
| 150.54
| true
| false
| false
|
BRD-K61443650-236-13-1
|
thiomersal
|
CC[Hg]Sc1ccccc1C(O)=O
| 0.814054
| 0.04905
| 0.000258
|
SCB-31715450
|
HXQVQGWHFRNKMS-UHFFFAOYSA-M
|
cid 136799135
| 136,799,135
|
C[CH2][Hg][S]c1ccccc1C(=O)O
|
c1ccccc1
| 384.010794
| 2.9126
| 37.3
| true
| false
| false
|
BRD-K34058848-304-01-5
|
cefonicid
|
O[C@@H](C(=O)N[C@H]1[C@H]2SCC(CSc3nnnn3CS(O)(=O)=O)=C(N2C1=O)C(O)=O)c1ccccc1
| 0.798953
| 0.04415
| 0.042414
|
SCB-58889316
|
DYAIAHUQIPBDIP-AXAPSJFSSA-N
|
cefonicid
| 43,594
|
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@H]12
| 542.034825
| -0.9173
| 204.91
| true
| false
| false
|
BRD-K17903788-236-03-5
|
cefamandole-nafate
|
Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](OC=O)c1ccccc1)C2=O)C(O)=O
| 0.786564
| 0.7458
| 0.00967
|
SCB-31335875
|
RRJHESVQVSRQEX-SUYBPPKGSA-N
|
o-formylcefamandole
| 5,284,527
|
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@H]12
| 490.072924
| -0.0449
| 156.61
| true
| false
| false
|
BRD-K21372554-003-02-5
|
cefetamet-pivoxil
|
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1
| 0.774125
| 0.04715
| 0.000661
|
SCB-87106008
|
DASYMCLQENWCJG-MLGOLLRUSA-N
|
2,2-dimethylpropanoyloxymethyl (6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
| 108,096
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
|
N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn1
| 511.11954
| 0.8397
| 162.51
| true
| false
| false
|
BRD-K57284066-001-01-6
|
Ro-9187
|
Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2O)c(=O)n1
| 0.757486
| 0.81965
| 0
|
SCB-36238596
|
ODLGMSQBFONGNG-XZMZPDFPSA-N
|
4-amino-1-[(2r,3s,4s,5r)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
| 11,514,721
|
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
|
O=c1ncccn1[C@H]1CCCO1
| 284.086917
| -1.925
| 179.59
| true
| false
| false
|
BRD-K28442028-001-01-3
|
R-1479
|
Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]2O)c(=O)n1
| 0.757082
| 0.8643
| 0
|
SCB-63130530
|
ODLGMSQBFONGNG-JVZYCSMKSA-N
|
cid 132283238
| 132,283,238
|
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
|
O=c1ncccn1[C@H]1CCCO1
| 284.086917
| -1.925
| 179.59
| true
| false
| false
|
BRD-K65377893-001-07-4
|
7-aminocephalosporanic-acid
|
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O
| 0.666072
| 0.8668
| 0.965656
|
SCB-15283664
|
HSHGZXNAXBPPDL-HZGVNTEJSA-N
|
(6r)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
| 7,058,093
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
|
O=C1C[C@H]2SCC=CN12
| 272.046692
| -0.8694
| 109.93
| true
| false
| false
|
BRD-A36456202-001-01-3
|
colistin-b-sulfate
|
CC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
| 0.620286
| 0.04345
| 0.251098
|
SCB-92066024
|
KNIWPHSUTGNZST-INRBSFJCSA-N
|
n-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[(12s,15r)-6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
| 129,009,950
|
CC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
|
O=C1CCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1
| 1,154.749927
| -5.8315
| 490.66
| true
| false
| false
|
BRD-K47976015-001-01-2
|
balapiravir
|
CC(C)C(=O)OC[C@]1(O[C@H]([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)n1ccc(N)nc1=O)N=[N+]=[N-]
| 0.618948
| 0.75445
| 0.000009
|
SCB-38320227
|
VKXWOLCNTHXCLF-DXEZIKHYSA-N
|
4-amino-1-(4-c-azido-2',3',5'-tri-o-(2-methylpropanoyl)-beta-d-ribofuranosyl)pyrimidin-2(1h)-one
| 53,297,462
|
CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
|
O=c1ncccn1[C@H]1CCCO1
| 494.212512
| 1.6957
| 197.8
| true
| false
| false
|
BRD-A44942307-405-01-9
|
colistimethate
|
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
| 0.611832
| 0.04145
| 0.353319
|
SCB-62340897
|
XDJYMJULXQKGMM-KFZDXBANSA-N
|
n-[(2s)-4-amino-1-[[(2s,3r)-1-[[(2s)-4-amino-1-oxo-1-[[(6s,9s,12s,15r,18s,21s)-6,9,18-tris(2-aminoethyl)-3-[(1r)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
| 20,284,222
|
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
|
O=C1CCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1
| 1,168.765577
| -5.4414
| 490.66
| true
| false
| false
|
BRD-A07600638-060-04-5
|
meclocycline-sulfosalicylate
|
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)ccc(Cl)c4C3=C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
| 0.588053
| 0.05065
| 0.287366
|
SCB-23607083
|
YKYBWGJKLYMCFI-KCDYASHQSA-N
|
(4s,4ar,5s,5as,12as)-7-chloro-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carboxamide
| 91,414,619
|
C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
|
C=C1c2ccccc2C(=O)C2C(=O)C3C(=O)CC(=O)C[C@@H]3C[C@H]12
| 476.098643
| -1.0381
| 175.3
| true
| false
| false
|
BRD-A18924964-065-02-3
|
colistin
|
CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
| 0.583388
| 0.0431
| 0.34216
|
SCB-10086153
|
YKQOSKADJPQZHB-QNPLFGSASA-N
|
colistin
| 5,311,054
|
CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
|
O=C1CCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1
| 1,154.749927
| -5.8315
| 490.66
| true
| false
| false
|
BRD-A34145622-003-25-1
|
demeclocycline
|
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
| 0.563861
| 0.04515
| 0.489343
|
SCB-10390491
|
JHOHXJYRVSLQCB-AMESULRKSA-N
|
(2e,4s,4as,5as,6s,12as)-2-[amino(hydroxy)methylene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-4a,5,5a,6-tetrahydro-4h-tetracene-1,3,12-trione;hydrochloride
| 10,050,129
|
CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 464.098643
| -0.9887
| 175.3
| true
| false
| false
|
BRD-K32533226-001-01-3
|
AGN-195183
|
CC1(C)CCC(C)(C)c2c(Cl)c(O)c(cc12)C(=O)Nc1cc(F)c(C(O)=O)c(F)c1
| 0.552245
| 0.7885
| 0.010053
|
SCB-48288653
|
PNAWUIKCVQSLFG-UHFFFAOYSA-N
|
irx-5183
| 9,867,758
|
CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
|
O=C(Nc1ccccc1)c1ccc2c(c1)CCCC2
| 437.120542
| 5.6233
| 86.63
| true
| false
| false
|
BRD-K18157228-001-01-7
|
fdcyd
|
Nc1nc(=O)n(cc1F)[C@H]1C[C@H](O)[C@@H](CO)O1
| 0.523781
| 0.04455
| 0.197285
|
SCB-16068690
|
IDYKCXHJJGMAEV-RRKCRQDMSA-N
|
5-fluoro-2'-deoxycytidine
| 515,328
|
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
|
O=c1ncccn1[C@H]1CCCO1
| 245.081184
| -1.3947
| 110.6
| true
| false
| false
|
BRD-A25492003-003-14-1
|
chlortetracycline
|
CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
| 0.498914
| 0.0528
| 0.374111
|
SCB-37899223
|
RNPLSXLZRGPQCU-WYOUFOJNSA-N
|
(4s,4as,5as,6s,12as)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carboxamide
| 57,222,566
|
CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 478.114293
| -0.8146
| 175.3
| true
| false
| false
|
BRD-K83988098-001-02-0
|
alvespimycin
|
CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
| 0.434449
| 0.90735
| 0.026376
|
SCB-89379828
|
KUFRQPKVAWMTJO-LVKYINPESA-N
|
carbamic acid [(3r,5s,6r,7s,10s,11s)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
| 69,446,284
|
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
|
O=C1C=C2CCCCCCC=CCC/C=C\C=CC(=O)NC(=C1)C2=O
| 616.347214
| 1.9132
| 169.52
| true
| false
| false
|
BRD-K27871792-236-01-0
|
flucloxacillin
|
Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(F)cccc1Cl
| 0.421634
| 0.8021
| 0.006533
|
SCB-85168730
|
UIOFUWFRIANQPC-JKIFEVAISA-N
|
flucloxacillin
| 21,319
|
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1conc1-c1ccccc1
| 453.056148
| 2.68782
| 112.74
| true
| false
| false
|
BRD-K74759733-065-01-4
|
isepamicin
|
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)NC(=O)[C@@H](O)CN)OC[C@]1(C)O
| 0.406064
| 0.04105
| 0.996819
|
SCB-69975101
|
UDIIBEDMEYAVNG-ZKFPOVNWSA-N
|
isepamicin
| 3,037,209
|
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O
|
C1CC[C@@H](O[C@@H]2CCC[C@H](O[C@@H]3CCCCO3)C2)OC1
| 569.290822
| -7.5244
| 297.72
| true
| false
| false
|
BRD-K13169950-001-14-4
|
NSC-3852
|
Oc1ccc([N+][O-])c2cccnc12
| 0.38406
| 0.691
| 0
|
SCB-17658335
|
RZWRYPGAUIOOMK-UHFFFAOYSA-N
|
5-nitroso-8-quinolinol
| 19,103
|
[O-][N+]c1ccc(O)c2ncccc12
|
c1ccc2ncccc2c1
| 174.042927
| 1.6741
| 70.28
| true
| false
| false
|
BRD-K11576103-003-01-1
|
benzyldimethyloctylammonium
|
CCCCCCCC[N+](C)(C)Cc1ccccc1
| 0.381267
| 0.7071
| 0
|
SCB-67901877
|
SHFLYPPECXRCFO-UHFFFAOYSA-N
|
benzyldimethyloctylammonium
| 13,741
|
CCCCCCCC[N+](C)(C)Cc1ccccc1
|
c1ccccc1
| 248.237276
| 4.6235
| 0
| true
| false
| false
|
BRD-K90177246-001-05-5
|
tetroquinone
|
OC1C(=O)C(=O)C(O)C(=O)C1=O
| 0.380798
| 0.79185
| 0.674753
|
SCB-17790037
|
GQPHQLHUIDOQTA-UHFFFAOYSA-N
|
3,6-dihydroxycyclohexane-1,2,4,5-tetrone
| 36,689,751
|
O=C1C(=O)C(O)C(=O)C(=O)C1O
|
O=C1CC(=O)C(=O)CC1=O
| 172.000788
| -3.0018
| 108.74
| true
| false
| false
|
BRD-A96510685-213-03-7
|
piroctone-olamine
|
CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C
| 0.368635
| 0.7171
| 0.015488
|
SCB-56078038
|
OIQJEQLSYJSNDS-UHFFFAOYSA-N
|
piroctone
| 50,259
|
Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1
|
O=c1cccc[nH]1
| 237.172879
| 3.00882
| 42.23
| true
| false
| false
|
BRD-A56621826-001-02-1
|
oxytetracycline
|
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
| 0.367559
| 0.04495
| 0.165845
|
SCB-63648530
|
TUEWQXNXQFRUTK-PIZKLEGOSA-N
|
(4s,4ar,5s,5ar,12as)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carboxamide
| 91,469,546
|
CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3[C@H](O)[C@@H]12
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 460.14818
| -2.4972
| 195.53
| true
| false
| false
|
BRD-K30930903-001-01-3
|
WIN-18446
|
ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
| 0.366441
| 0.8507
| 0.001761
|
SCB-92462785
|
FAOMZVDZARKPFJ-UHFFFAOYSA-N
|
n,n'-1,8-octanediylbis(2,2-dichloroacetamide)
| 15,134
|
O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
| null | 364.027889
| 3.1668
| 58.2
| true
| false
| false
|
BRD-K48988407-001-01-2
|
cytochlor
|
Nc1nc(=O)n(cc1Cl)[C@H]1C[C@@H](O)[C@@H](CO)O1
| 0.347386
| 0.72765
| 0.220412
|
SCB-27415618
|
NGGRGTWYSXYVDK-FSDSQADBSA-N
|
4-amino-5-chloro-1-[(2r,4r,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
| 92,132,144
|
Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1Cl
|
O=c1ncccn1[C@H]1CCCO1
| 261.051634
| -0.8804
| 110.6
| true
| false
| false
|
BRD-A72591750-066-01-1
|
omadacycline
|
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
| 0.326923
| 0.0456
| 0.996938
|
SCB-34786515
|
OVIWLBQFYMOVOF-NPGXJKJDSA-N
|
(4s,4as,5ar,12as)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
| 11,318,920
|
CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 556.2897
| 0.0687
| 170.34
| true
| false
| false
|
BRD-K26824830-001-03-8
|
azomycin-(2-nitroimidazole)
|
[O-][N+](=O)c1ncc[nH]1
| 0.325204
| 0.69255
| 0
|
SCB-69329246
|
YZEUHQHUFTYLPH-UHFFFAOYSA-N
|
2-nitroimidazole
| 10,701
|
O=[N+]([O-])c1ncc[nH]1
|
c1c[nH]cn1
| 113.022526
| 0.3179
| 71.82
| true
| false
| false
|
BRD-K34437622-001-08-0
|
5-FP
|
Oc1ncc(F)cn1
| 0.312077
| 0.73045
| 0.0408
|
SCB-55719750
|
HPABFFGQPLJKBP-UHFFFAOYSA-N
|
5-fluoropyrimidin-2-one
| 101,498
|
Oc1ncc(F)cn1
|
c1cncnc1
| 114.022941
| 0.3213
| 46.01
| true
| false
| false
|
BRD-K32007074-001-01-1
|
enocitabine
|
CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
| 0.308728
| 0.784
| 0.042065
|
SCB-74442043
|
SAMRUMKYXPVKPA-VFKOLLTISA-N
|
enocitabine
| 71,734
|
CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
|
O=c1ncccn1[C@H]1CCCO1
| 565.409086
| 5.6152
| 133.91
| true
| false
| false
|
BRD-K03083257-001-01-6
|
1-octacosanol
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
| 0.307259
| 0.70265
| 0.000386
|
SCB-11058627
|
CNNRPFQICPFDPO-UHFFFAOYSA-N
|
1-octacosanol
| 68,406
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
| null | 410.448766
| 10.1412
| 20.23
| true
| false
| false
|
BRD-K05717154-001-01-1
|
orphanin-fq
|
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
| 0.290271
| null | null |
SCB-82515512
|
PULGYDLMFSFVBL-SMFNREODSA-N
|
(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s,3r)-2-[[(2s)-2-[[2-[[2-[[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxypropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-hydroxy-5-iminopentanoic acid
| 56,947,112
|
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
|
O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCCc1ccccc1
| 1,807.980549
| -11.06096
| 831.4
| true
| false
| false
|
BRD-K25209357-236-01-2
|
chloramphenicol-sodium-succinate
|
O[C@@H]([C@@H](COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O
| 0.289176
| null | null |
SCB-46586583
|
LIRCDOVJWUGTMW-ZWNOBZJWSA-N
|
chloramphenicol succinate
| 656,580
|
O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
|
c1ccccc1
| 422.028371
| 1.3247
| 156.07
| true
| false
| false
|
BRD-K18552138-001-01-8
|
micronomicin
|
CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1
| 0.282506
| null | null |
SCB-38074842
|
DNYGXMICFMACRA-XHEDQWPISA-N
|
micronomicin
| 3,037,206
|
CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1
|
C1CC[C@@H](O[C@@H]2CCC[C@H](O[C@@H]3CCCCO3)C2)OC1
| 463.300599
| -3.716
| 199.73
| true
| false
| false
|
BRD-A56754222-001-01-2
|
gepon
|
CC(C)[C@@H](NC(=O)C(NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)C(CCC(O)=O)NC(=O)[C@H](N)C(C)O)C(C)O)C(=O)N[C@H](CCC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCC(O)=O)C(O)=O
| 0.26488
| null | null |
SCB-11437548
|
HTQONPPEZULJKY-CXRHXLISSA-N
|
h-d-xithr-dl-glu-d-lys-dl-lys-dl-arg-arg-d-glu-dl-xithr-d-val-d-glu-dl-arg-glu-dl-lys-glu-oh
| 25,075,953
|
CC(O)C(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)C(CCC(=O)O)NC(=O)[C@H](N)C(C)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
| null | 1,816.975523
| -10.38089
| 932.34
| true
| false
| false
|
BRD-A49035384-003-27-1
|
methacycline
|
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3=C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
| 0.26057
| null | null |
SCB-90005909
|
QNJKSUYWBCNWFI-KCDYASHQSA-N
|
(2e,4s,4ar,5s,5ar,12as)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methylidene-5,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione;hydrochloride
| 44,246,715
|
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
|
C=C1c2ccccc2C(=O)C2C(=O)C3C(=O)CC(=O)C[C@@H]3C[C@H]12
| 442.137616
| -1.6915
| 175.3
| true
| false
| false
|
BRD-K49793107-402-02-6
|
caspofungin-acetate
|
CC[C@@H](C)C[C@@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN
| 0.259045
| null | null |
SCB-19614038
|
JYIKNQVWKBUSNH-JYEVSGHCSA-N
|
(10s,12r)-n-[(3s,6s,9s,11r,15s,18s,20r,21s,24s,25s)-21-(2-aminoethylamino)-3-[(1r)-3-amino-1-hydroxypropyl]-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1r)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
| 71,295,847
|
CC[C@@H](C)C[C@@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
|
O=C1CCCCNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CN1
| 1,092.643062
| -3.3119
| 412.03
| true
| false
| false
|
BRD-A31685486-402-02-7
|
caspofungin
|
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)[C@H](O)c1ccc(O)cc1)[C@H](O)CCN
| 0.257998
| null | null |
SCB-30045999
|
JYIKNQVWKBUSNH-QPUODBGRSA-N
|
mk 0991
| 66,577,042
|
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
|
O=C1CCCCNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CN1
| 1,092.643062
| -3.3119
| 412.03
| true
| false
| false
|
BRD-A34462049-001-08-5
|
tigecycline
|
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
| 0.257128
| null | null |
SCB-95456942
|
CGZOGNUFXMNYEI-UDUHKTKDSA-N
|
(4s,4as,5ar,12as)-9-[[2-(tert-butylamino)-1-oxoethyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
| 73,707,446
|
CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 585.279863
| -0.7404
| 199.44
| true
| false
| false
|
BRD-A08545410-003-07-8
|
doxycycline
|
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C2C(=O)c2c(O)cccc12
| 0.254539
| null | null |
SCB-10371668
|
VXVNYCRICCVPTD-MULYGRJNSA-N
|
(2z,4s,4ar,5s,5ar,6r,12as)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4h-tetracene-1,3,12-trione;ethanol;hydrate;hydrochloride
| 54,416,523
|
C[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 444.153266
| -1.6012
| 175.3
| true
| false
| false
|
BRD-K99383816-001-02-7
|
ftorafur
|
Fc1cn([C@H]2CCCO2)c(=O)[nH]c1=O
| 0.253469
| null | null |
SCB-49541117
|
WFWLQNSHRPWKFK-ZCFIWIBFSA-N
|
(r)-ftorafur
| 288,216
|
O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F
|
O=c1ccn([C@H]2CCCO2)c(=O)[nH]1
| 200.05972
| -0.0153
| 64.09
| true
| false
| false
|
BRD-K97714174-001-01-3
|
P22077
|
CC(=O)c1cc(c(Sc2ccc(F)cc2F)s1)[N+]([O-])=O
| 0.245387
| null | null |
SCB-17628137
|
RMAMGGNACJHXHO-UHFFFAOYSA-N
|
p22077
| 46,931,953
|
CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
|
c1ccc(Sc2cccs2)cc1
| 314.983542
| 4.2883
| 60.21
| true
| false
| false
|
BRD-K05673000-323-12-7
|
dicloxacillin
|
Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(Cl)cccc1Cl
| 0.236853
| null | null |
SCB-11502936
|
YFAGHNZHGGCZAX-JKIFEVAISA-N
|
dicloxacillin
| 18,381
|
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1conc1-c1ccccc1
| 469.026597
| 3.20212
| 112.74
| true
| false
| false
|
BRD-K18948558-001-01-9
|
clevudine
|
Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O
| 0.233112
| null | null |
SCB-13427965
|
GBBJCSTXCAQSSJ-AZRUVXNYSA-N
|
1-[(2s,3s,4s,5s)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
| 5,270,576
|
Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O
|
O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1
| 260.08085
| -1.56628
| 104.55
| true
| false
| false
|
BRD-M97302542-001-04-4
|
dichloroacetate
|
[Na].OC(=O)C(Cl)Cl
| 0.230659
| null | null |
SCB-78912423
|
ZOXHFYPCZQICQD-UHFFFAOYSA-N
|
sodium dichloroacetate, 98%
| 9,815,233
|
O=C(O)C(Cl)Cl.[Na]
| null | 150.932954
| 0.4939
| 37.3
| true
| false
| false
|
BRD-A34788695-003-12-8
|
tetracycline
|
CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
| 0.215227
| null | null |
SCB-53029959
|
MUHBBHLZPHKTTR-GWFFGYACSA-N
|
(2e,4s,4as,5as,6s,12as)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methyl-6,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
| 54,091,660
|
CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 444.153266
| -1.468
| 175.3
| true
| false
| false
|
BRD-K97833335-001-08-2
|
2,4-dinitrochlorobenzene
|
[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O
| 0.214785
| null | null |
SCB-45060142
|
VYZAHLCBVHPDDF-UHFFFAOYSA-N
|
1-chloro-2,4-dinitrobenzene
| 6
|
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
|
c1ccccc1
| 201.978134
| 2.1564
| 86.28
| true
| false
| false
|
BRD-A69651145-003-09-8
|
minocycline
|
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
| 0.213665
| null | null |
SCB-79748962
|
ZZZRUAITSXLWBH-CSYJEMQYSA-N
|
cid 54575046
| 54,575,046
|
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 457.1849
| -1.067
| 158.31
| true
| false
| false
|
BRD-K23106423-001-01-0
|
substance-p
|
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
| 0.200636
| null | null |
SCB-99924638
|
ADNPLDHMAVUMIW-CUZNLEPHSA-N
|
substance p
| 36,511
|
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
|
O=C(CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
| 1,346.728146
| -3.50133
| 516.63
| true
| false
| false
|
BRD-K32791151-001-04-0
|
pivampicillin
|
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c1ccccc1)C2=O
| 0.196812
| null | null |
SCB-48629524
|
ZEMIJUDPLILVNQ-ZXFNITATSA-N
|
pivampicillin
| 33,478
|
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
| 463.177707
| 1.3235
| 128.03
| true
| false
| false
|
BRD-K25494650-003-01-8
|
chlorproguanil
|
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
| 0.195178
| null | null |
SCB-11030800
|
ISZNZKHCRKXXAU-UHFFFAOYSA-N
|
chlorproguanil
| 9,571,037
|
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
|
c1ccccc1
| 287.070451
| 2.86244
| 83.79
| true
| false
| false
|
BRD-K37151368-001-01-7
|
adaptavir
|
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(N)=O
| 0.193504
| null | null |
SCB-93904762
|
AKWRNBWMGFUAMF-ZESMOPTKSA-N
|
dapta
| 184,644
|
C[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
|
c1ccccc1
| 856.392661
| -8.4483
| 437.28
| true
| false
| false
|
BRD-K59436580-001-01-7
|
tedizolid
|
Cn1nnc(n1)-c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](CO)OC1=O
| 0.188989
| null | null |
SCB-81959578
|
XFALPSLJIHVRKE-GFCCVEGCSA-N
|
tedizolid
| 11,234,049
|
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1
|
O=C1OCCN1c1ccc(-c2ccc(-c3nn[nH]n3)nc2)cc1
| 370.118967
| 1.3957
| 106.26
| true
| false
| false
|
BRD-K28007504-051-01-2
|
Ro-60-0175
|
C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
| 0.187485
| null | null |
SCB-85399054
|
XJJZQXUGLLXTHO-ZETCQYMHSA-N
|
(s)-1-(6-chloro-5-fluoro-1h-indol-1-yl)propan-2-amine
| 3,045,227
|
C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
|
c1ccc2[nH]ccc2c1
| 226.067304
| 2.781
| 30.95
| true
| false
| false
|
BRD-K21415491-001-01-4
|
ALS-8176
|
Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2F)c(=O)n1
| 0.181979
| null | null |
SCB-92551777
|
AWSRKKBIPSQHOJ-IBCQBUCCSA-N
|
4'-chloromethyl-2'-deoxy-2'-fluorocytidine
| 71,621,663
|
Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2F)c(=O)n1
|
O=c1ncccn1[C@H]1CCCO1
| 293.057862
| -0.9768
| 110.6
| true
| false
| false
|
BRD-K01669786-001-02-2
|
triapine
|
NC(=S)N\N=C\c1ncccc1N
| 0.180529
| null | null |
SCB-55088407
|
XMYKNCNAZKMVQN-UHFFFAOYSA-N
|
2-((3-aminopyridin-2-yl)methylene)hydrazinecarbothioamide
| 3,006,315
|
NC(=S)N/N=C/c1ncccc1N
|
c1ccncc1
| 195.057866
| -0.1691
| 89.32
| true
| false
| false
|
BRD-K78431006-001-11-0
|
crizotinib
|
C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
| 0.178756
| null | null |
SCB-15909744
|
KTEIFNKAUNYNJU-GFCCVEGCSA-N
|
crizotinib
| 11,626,560
|
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
|
c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc1
| 449.118544
| 5.0377
| 77.99
| true
| false
| false
|
BRD-K40308497-001-01-2
|
crizotinib-(S)
|
C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
| 0.178186
| null | null |
SCB-10326569
|
KTEIFNKAUNYNJU-LBPRGKRZSA-N
|
(s)-crizotinib
| 56,671,814
|
C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
|
c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc1
| 449.118544
| 5.0377
| 77.99
| true
| false
| false
|
BRD-K01244426-323-08-5
|
cloxacillin
|
Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl
| 0.177691
| null | null |
SCB-71362060
|
LQOLIRLGBULYKD-JKIFEVAISA-N
|
cloxacillin
| 6,098
|
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1conc1-c1ccccc1
| 435.065569
| 2.54872
| 112.74
| true
| false
| false
|
BRD-K81473043-001-19-5
|
tanespimycin
|
CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
| 0.176013
| null | null |
SCB-83029358
|
AYUNIORJHRXIBJ-JDHGPBJTSA-N
|
carbamic acid [(3r,5s,6r,7s,10s,11s)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
| 151,069
|
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
|
O=C1C=C2CCCCCCC=CCC/C=C\C=CC(=O)NC(=C1)C2=O
| 585.305015
| 2.5376
| 166.28
| true
| false
| false
|
BRD-K36965586-003-08-8
|
m-Chlorophenylbiguanide
|
NC(=N)NC(=N)Nc1cccc(Cl)c1
| 0.17525
| null | null |
SCB-54552597
|
DIHXJZHAIHGSAW-UHFFFAOYSA-N
|
n-(3-chlorophenyl)imidodicarbonimidic diamide
| 1,354
|
N=C(N)NC(=N)Nc1cccc(Cl)c1
|
c1ccccc1
| 211.062473
| 1.16974
| 97.78
| true
| false
| false
|
BRD-K42325600-001-01-8
|
AR-C155858
|
CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(C(=O)N3C[C@H](O)CO3)c2c(=O)n(C)c1=O
| 0.172776
| null | null |
SCB-81200070
|
ISIVOJWVBJIOFM-ZDUSSCGKSA-N
|
ar-c155858
| 10,226,546
|
Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
|
O=C(c1c(Cc2cn[nH]c2)sc2[nH]c(=O)[nH]c(=O)c12)N1CCCO1
| 461.17329
| 1.09674
| 122.45
| true
| false
| false
|
BRD-K72078047-001-01-7
|
MUT056399
|
CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F
| 0.171158
| null | null |
SCB-42314869
|
QUHARGDBJJUOEB-UHFFFAOYSA-N
|
fab-001
| 44,208,849
|
CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F
|
c1ccc(Oc2ccccc2)cc1
| 293.08635
| 3.124
| 72.55
| true
| false
| false
|
BRD-K07798980-001-01-9
|
PSI-6130
|
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
| 0.170664
| null | null |
SCB-64492858
|
NYPIRLYMDJMKGW-VPCXQMTMSA-N
|
2'-deoxy-2'-fluoro-2'-c-methylcytidine
| 6,481,236
|
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
|
O=c1ncccn1[C@H]1CCCO1
| 259.096834
| -1.1957
| 110.6
| true
| false
| false
|
BRD-K79821389-001-03-5
|
rubitecan
|
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc([N+]([O-])=O)c4cc3Cn1c2=O
| 0.168002
| null | null |
SCB-58759934
|
VHXNKPBCCMUMSW-FQEVSTJZSA-N
|
rubitecan
| 472,335
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
|
O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3
| 393.096085
| 1.9878
| 124.56
| true
| false
| false
|
BRD-K70751730-001-11-2
|
IOX1
|
OC(=O)c1ccc(O)c2ncccc12
| 0.162635
| null | null |
SCB-78829255
|
JGRPKOGHYBAVMW-UHFFFAOYSA-N
|
8-hydroxy-5-quinolinecarboxylic acid
| 459,617
|
O=C(O)c1ccc(O)c2ncccc12
|
c1ccc2ncccc2c1
| 189.042593
| 1.6386
| 70.42
| true
| false
| false
|
BRD-K73381198-001-01-1
|
5-fluoro-3-pyridyl-methanol
|
OCc1cncc(F)c1
| 0.161881
| null | null |
SCB-66049329
|
GGGJYJXAFSEWNM-UHFFFAOYSA-N
|
5-fluoro-3-pyridinemethanol
| 152,449
|
OCc1cncc(F)c1
|
c1ccncc1
| 127.043342
| 0.713
| 33.12
| true
| false
| false
|
BRD-K89787693-001-01-1
|
[sar9,met(o2)11]-substance-p
|
CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
| 0.156804
| null | null |
SCB-11494932
|
OUPXSLGGCPUZJJ-SARDKLJWSA-N
|
substance p, sar(9)-met(o2)(11)-
| 163,829
|
CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
|
O=C(CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
| 1,392.733625
| -4.47753
| 541.98
| true
| false
| false
|
BRD-K66788707-001-15-0
|
fludarabine
|
Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
| 0.15532
| null | null |
SCB-12738320
|
HBUBKKRHXORPQB-FJFJXFQQSA-N
|
fludarabine
| 657,237
|
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 285.087332
| -1.8409
| 139.54
| true
| false
| false
|
BRD-K60287130-001-05-7
|
5,7-dichlorokynurenic-acid
|
OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
| 0.148703
| null | null |
SCB-10028325
|
BGKFPRIGXAVYNX-UHFFFAOYSA-N
|
5,7-dichlorokynurenic acid
| 1,779
|
O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
|
c1ccc2ncccc2c1
| 256.964648
| 2.9454
| 70.42
| true
| false
| false
|
BRD-K76713213-001-01-3
|
tavaborole
|
OB1OCc2cc(F)ccc12
| 0.148617
| null | null |
SCB-37444868
|
LFQDNHWZDQTITF-UHFFFAOYSA-N
|
tavaborole
| 11,499,245
|
OB1OCc2cc(F)ccc21
|
B1OCc2ccccc21
| 152.044488
| 0.0434
| 29.46
| true
| false
| false
|
BRD-K13330768-001-01-1
|
zinc-undecylenate
|
C=CCCCCCCCCC(=O)O[Zn]OC(=O)CCCCCCCCC=C
| 0.146034
| null | null |
SCB-55772950
|
YMCOHQVWOBMDCZ-UHFFFAOYSA-L
|
zinc undecylenate
| 11,179
|
C=CCCCCCCCCC(=O)[O][Zn][O]C(=O)CCCCCCCCC=C
| null | 430.206152
| 6.5989
| 52.6
| true
| false
| false
|
BRD-K25210703-001-01-9
|
AZD3965
|
CC(C)n1c2sc(Cc3c(C)[nH]nc3C(F)(F)F)c(C(=O)N3C[C@](C)(O)CO3)c2c(=O)n(C)c1=O
| 0.144671
| null | null |
SCB-48239334
|
PRNXOFBDXNTIFG-FQEVSTJZSA-N
|
azd-3965
| 10,369,242
|
Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C
|
O=C(c1c(Cc2cn[nH]c2)sc2[nH]c(=O)[nH]c(=O)c12)N1CCCO1
| 515.145025
| 2.12212
| 122.45
| true
| false
| false
|
BRD-K31491153-003-05-9
|
1-phenylbiguanide
|
NC(=N)NC(=N)Nc1ccccc1
| 0.14113
| null | null |
SCB-23431843
|
CUQCMXFWIMOWRP-UHFFFAOYSA-N
|
phenylbiguanide
| 4,780
|
N=C(N)NC(=N)Nc1ccccc1
|
c1ccccc1
| 177.101445
| 0.51634
| 97.78
| true
| false
| false
|
BRD-K87036601-001-01-6
|
azodicarbonamide
|
NC(=O)\N=N\C(N)=O
| 0.138629
| null | null |
SCB-62423965
|
XOZUGNYVDXMRKW-UHFFFAOYSA-N
|
carbamoyliminourea
| 31,269
|
NC(=O)/N=N/C(N)=O
| null | 116.033425
| -0.404
| 110.9
| true
| false
| false
|
BRD-A15750551-001-01-1
|
lymecycline
|
CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)C1=O
| 0.129111
| null | null |
SCB-54877441
|
DZTKAWPWXGIREW-UINNQTPFSA-N
|
(2s)-6-[[[(4s,4as,5as,6s,12as)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid
| 57,319,298
|
CN(C)[C@@H]1C(=O)C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
|
O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 602.258793
| -1.7078
| 236.66
| true
| false
| false
|
BRD-K73028949-001-02-8
|
vasopressin
|
N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
| 0.125956
| null | null |
SCB-43835574
|
KBZOIRJILGZLEJ-LGYYRGKSSA-N
|
argipressin
| 644,077
|
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
|
O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1
| 1,083.437855
| -5.19483
| 461.43
| true
| false
| false
|
BRD-K20501889-001-02-0
|
octadecan-1-ol
|
CCCCCCCCCCCCCCCCCCO
| 0.123817
| null | null |
SCB-97798473
|
GLDOVTGHNKAZLK-UHFFFAOYSA-N
|
stearyl alcohol
| 8,221
|
CCCCCCCCCCCCCCCCCCO
| null | 270.292266
| 6.2402
| 20.23
| true
| false
| false
|
BRD-K87714311-001-03-5
|
zebularine
|
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O
| 0.12156
| null | null |
SCB-18164442
|
RPQZTTQVRYEKCR-WCTZXXKLSA-N
|
zebularine
| 100,016
|
O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
|
O=c1ncccn1[C@H]1CCCO1
| 228.074621
| -2.1452
| 104.81
| true
| false
| false
|
BRD-K04264130-001-01-4
|
favipiravir
|
NC(=O)c1nc(F)cnc1O
| 0.121114
| null | null |
SCB-52119917
|
ZCGNOVWYSGBHAU-UHFFFAOYSA-N
|
favipiravir
| 492,405
|
NC(=O)c1nc(F)cnc1O
|
c1cnccn1
| 157.028755
| -0.5798
| 89.1
| true
| false
| false
|
BRD-K69726595-001-01-2
|
mericitabine
|
CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C
| 0.120031
| null | null |
SCB-11141379
|
MLESJYFEMSJZLZ-MAAOGQSESA-N
|
mericitabine
| 16,122,663
|
CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C
|
O=c1ncccn1[C@H]1CCCO1
| 399.180564
| 1.2181
| 122.74
| true
| false
| false
|
BRD-K96042922-001-09-8
|
etanidazole
|
OCCNC(=O)Cn1ccnc1[N+]([O-])=O
| 0.119313
| null | null |
SCB-47890273
|
WCDWBPCFGJXFJZ-UHFFFAOYSA-N
|
etanidazole
| 3,276
|
O=C(Cn1ccnc1[N+](=O)[O-])NCCO
|
c1c[nH]cn1
| 214.070205
| -1.1002
| 110.29
| true
| false
| false
|
BRD-K13606314-001-01-3
|
P5091
|
CC(=O)c1cc(c(Sc2cccc(Cl)c2Cl)s1)[N+]([O-])=O
| 0.118247
| null | null |
SCB-14474035
|
LKZLGMAAKNEGCH-UHFFFAOYSA-N
|
p5091
| 2,819,993
|
CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
|
c1ccc(Sc2cccs2)cc1
| 346.92444
| 5.3169
| 60.21
| true
| false
| false
|
BRD-A20830788-001-01-9
|
GDC-0994
|
Cn1nccc1Nc1nccc(n1)-c1ccn(C(CO)c2ccc(Cl)c(F)c2)c(=O)c1
| 0.114389
| null | null |
SCB-74159789
|
RZUOCXOYPYGSKL-UHFFFAOYSA-N
|
1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
| 78,160,832
|
Cn1nccc1Nc1nccc(-c2ccn(C(CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
|
O=c1cc(-c2ccnc(Nc3ccn[nH]3)n2)ccn1Cc1ccccc1
| 440.11638
| 3.1566
| 97.86
| true
| false
| false
|
BRD-K86309810-001-01-5
|
ravoxertinib
|
Cn1nccc1Nc1nccc(n1)-c1ccn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)c1
| 0.114145
| null | null |
SCB-25602536
|
RZUOCXOYPYGSKL-GOSISDBHSA-N
|
ravoxertinib
| 71,727,581
|
Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
|
O=c1cc(-c2ccnc(Nc3ccn[nH]3)n2)ccn1Cc1ccccc1
| 440.11638
| 3.1566
| 97.86
| true
| false
| false
|
BRD-K73451719-001-01-2
|
terlipressin
|
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
| 0.113373
| null | null |
SCB-85813144
|
BENFXAYNYRLAIU-QSVFAHTRSA-N
|
terlipressin
| 72,081
|
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
|
O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1
| 1,226.496098
| -6.9805
| 512.85
| true
| false
| false
|
BRD-K38140108-002-01-2
|
gadodiamide
|
CNC(=O)CN1CCN2CCN(CC(=O)NC)CC(=O)O[Gd](OC(=O)C1)OC(=O)C2
| 0.113364
| null | null |
SCB-97572918
|
HZHFFEYYPYZMNU-UHFFFAOYSA-K
|
c16h26gdn5o8
| 101,673,418
|
CNC(=O)CN1CCN2CCN(CC(=O)NC)CC(=O)[O][Gd]([O]C(=O)C2)[O]C(=O)C1
|
O=C1CNCCN2CCNCC(=O)[O][Gd]([O]1)[O]C(=O)C2
| 574.102242
| -3.5931
| 146.82
| true
| false
| false
|
BRD-K89299012-001-06-0
|
DCEBIO
|
CCn1c(O)nc2cc(Cl)c(Cl)cc12
| 0.112805
| null | null |
SCB-10904290
|
LKHRMULASXZCLG-UHFFFAOYSA-N
|
5,6-dichloro-1-ethyl-1,3-dihydro-2h-benzimidazol-2-one
| 656,765
|
CCn1c(O)nc2cc(Cl)c(Cl)cc21
|
c1ccc2[nH]cnc2c1
| 230.001368
| 3.0686
| 38.05
| true
| false
| false
|
BRD-K73197500-001-03-0
|
SNX-5422
|
CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1
| 0.112299
| null | null |
SCB-39362628
|
AVDSOVJPJZVBTC-CTYIDZIISA-N
| null | null |
CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1
|
O=C1CCCc2c1cnn2-c1cccc(NC2CCCCC2)c1
| 521.224989
| 3.3701
| 142.33
| true
| false
| false
|
BRD-K93331255-001-02-0
|
lypressin
|
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
| 0.110275
| null | null |
SCB-86391367
|
BJFIDCADFRDPIO-DZCXQCEKSA-N
|
lypressin
| 644,076
|
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
|
O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1
| 1,055.431707
| -4.3291
| 425.55
| true
| false
| false
|
BRD-K91822704-003-07-2
|
torcitabine
|
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
| 0.109224
| null | null |
SCB-40300782
|
CKTSBUTUHBMZGZ-SHYZEUOFSA-N
|
deoxycytidine
| 13,711
|
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
|
O=c1ncccn1[C@H]1CCCO1
| 227.090606
| -1.5338
| 110.6
| true
| false
| false
|
BRD-K35798650-001-01-4
|
polidocanol
|
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
| 0.108154
| null | null |
SCB-60505433
|
ONJQDTZCDSESIW-UHFFFAOYSA-N
|
nonaethylene glycol monododecyl ether
| 656,641
|
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
| null | 582.434298
| 4.049
| 103.3
| true
| false
| false
|
BRD-K82002057-001-01-2
|
DFB
|
Fc1cccc(c1)\C=N\N=C\c1cccc(F)c1
| 0.105529
| null | null |
SCB-93955882
|
YYMCVDNIIFNDJK-UHFFFAOYSA-N
|
benzaldehyde, 3-fluoro-, [(3-fluorophenyl)methylene]hydrazone
| 2,378,095
|
Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1
|
C(=N/N=C/c1ccccc1)\c1ccccc1
| 244.081205
| 3.4178
| 24.72
| true
| false
| false
|
BRD-K71281111-001-04-3
|
SNX-2112
|
CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1
| 0.105482
| null | null |
SCB-18421141
|
ZFVRYNYOPQZKDG-MQMHXKEQSA-N
| null | null |
CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
|
O=C1CCCc2c1cnn2-c1cccc(NC2CCCCC2)c1
| 464.203525
| 3.8605
| 110.24
| true
| false
| false
|
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