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-K76204040-001-03-8
|
pyridoxal
|
Cc1ncc(CO)c(C=O)c1O
| 0.104492
| null | null |
SCB-10714138
|
RADKZDMFGJYCBB-UHFFFAOYSA-N
|
pyridoxal
| 1,050
|
Cc1ncc(CO)c(C=O)c1O
|
c1ccncc1
| 167.058243
| 0.40042
| 70.42
| true
| false
| false
|
BRD-K64755930-003-03-2
|
etazolate
|
CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C
| 0.103648
| null | null |
SCB-37744978
|
OPQRBXUBWHDHPQ-UHFFFAOYSA-N
|
etazolate
| 3,277
|
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
|
c1cnc2[nH]ncc2c1
| 289.153875
| 2.4356
| 81.4
| true
| false
| false
|
BRD-K38385169-001-03-7
|
LY3009120
|
CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
| 0.103087
| null | null |
SCB-69536241
|
HHCBMISMPSAZBF-UHFFFAOYSA-N
|
ly-3009120
| 71,721,540
|
CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
|
c1ccc(-c2cnc3ncncc3c2)cc1
| 424.238688
| 5.04714
| 91.83
| true
| false
| false
|
BRD-A16263897-001-06-6
|
misonidazole
|
COCC(O)Cn1ccnc1[N+]([O-])=O
| 0.102526
| null | null |
SCB-47233859
|
OBBCSXFCDPPXOL-UHFFFAOYSA-N
|
misonidazole
| 26,105
|
COCC(O)Cn1ccnc1[N+](=O)[O-]
|
c1c[nH]cn1
| 201.074956
| -0.2014
| 90.42
| true
| false
| false
|
BRD-K34022604-001-05-8
|
clofarabine
|
Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
| 0.101132
| null | null |
SCB-78641360
|
WDDPHFBMKLOVOX-AYQXTPAHSA-N
|
clofarabine
| 119,182
|
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 303.053445
| -0.3494
| 119.31
| true
| false
| false
|
BRD-A63752151-001-01-2
|
fidarestat
|
NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1
| 0.098659
| null | null |
SCB-11245076
|
WAAPEIZFCHNLKK-UHFFFAOYSA-N
|
6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
| 3,349
|
NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1
|
O=C1NC(=O)C2(CCOc3ccccc32)N1
| 279.065534
| -0.5032
| 110.52
| true
| false
| false
|
BRD-K26665484-001-01-8
|
avridine
|
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO
| 0.096794
| null | null |
SCB-13375760
|
WXNRAKRZUCLRBP-UHFFFAOYSA-N
|
avridine
| 37,186
|
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO
| null | 666.70023
| 12.4881
| 46.94
| true
| false
| false
|
BRD-K96786677-236-02-4
|
oxacillin
|
Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1
| 0.096733
| null | null |
SCB-38605224
|
UWYHMGVUTGAWSP-JKIFEVAISA-N
|
oxacillin
| 6,196
|
Cc1onc(-c2ccccc2)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
| 401.104542
| 1.89532
| 112.74
| true
| false
| false
|
BRD-K86892782-001-17-0
|
edoxudine
|
CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
| 0.096125
| null | null |
SCB-95574051
|
XACKNLSZYYIACO-DJLDLDEBSA-N
|
edoxudin
| 66,377
|
CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
|
O=c1ccn([C@H]2CCCO2)c(=O)[nH]1
| 256.105922
| -1.2603
| 104.55
| true
| false
| false
|
BRD-K37203094-001-03-3
|
1-hexadecanol
|
CCCCCCCCCCCCCCCCO
| 0.095177
| null | null |
SCB-80137255
|
BXWNKGSJHAJOGX-UHFFFAOYSA-N
|
cetyl alcohol
| 2,682
|
CCCCCCCCCCCCCCCCO
| null | 242.260966
| 5.46
| 20.23
| true
| false
| false
|
BRD-K18602506-001-08-0
|
OR-486
|
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
| 0.094706
| null | null |
SCB-33231699
|
VDCDWNDTNSWDFJ-UHFFFAOYSA-N
|
3,5-dinitrocatechol
| 3,870,203
|
O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
|
c1ccccc1
| 200.006936
| 0.9142
| 126.74
| true
| false
| false
|
BRD-K61642990-001-02-8
|
FERb-033
|
O\N=C\c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
| 0.09396
| null | null |
SCB-11130660
|
LRRMQNGSYOUANY-UHFFFAOYSA-N
|
2-chloro-3'-fluoro-4-[(hydroxyimino)methyl]-[1,1'-biphenyl]-3,4'-diol
| 136,644,864
|
O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
|
c1ccc(-c2ccccc2)cc1
| 281.025499
| 3.3654
| 73.05
| true
| false
| false
|
BRD-K13240081-003-06-7
|
nimustine
|
Cc1ncc(CNC(=O)N(CCCl)[N+][O-])c(N)n1
| 0.093776
| null | null |
SCB-20907930
|
VFEDRRNHLBGPNN-UHFFFAOYSA-N
|
nimustine
| 39,214
|
Cc1ncc(CNC(=O)N(CCCl)[N+][O-])c(N)n1
|
c1cncnc1
| 272.078851
| 0.13482
| 121.3
| true
| false
| false
|
BRD-K08837089-236-01-6
|
actinoquinol
|
CCOc1ccc(c2cccnc12)S(O)(=O)=O
| 0.093746
| null | null |
SCB-38551950
|
YAMVZYRZAMBCED-UHFFFAOYSA-N
|
actinoquinol
| 23,674
|
CCOc1ccc(S(=O)(=O)O)c2cccnc12
|
c1ccc2ncccc2c1
| 253.040879
| 1.8802
| 76.49
| true
| false
| false
|
BRD-K27182532-001-02-3
|
metatinib
|
Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
| 0.091854
| null | null |
SCB-90453410
|
PDYXPCKITKHFOZ-UHFFFAOYSA-N
|
n-(4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
| 44,155,856
|
Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
|
O=C(Nc1ccc(Oc2ccncc2)cc1)c1c[nH]cc(-c2ccccc2)c1=O
| 468.080074
| 4.9953
| 110.1
| true
| false
| false
|
BRD-K14653796-001-01-1
|
tasquinimod
|
COc1cccc2n(C)c(=O)c(C(=O)N(C)c3ccc(cc3)C(F)(F)F)c(O)c12
| 0.090729
| null | null |
SCB-66661175
|
ONDYALNGTUAJDX-UHFFFAOYSA-N
|
tasquinimod
| 54,682,876
|
COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C
|
O=C(Nc1ccccc1)c1cc2ccccc2[nH]c1=O
| 406.114042
| 3.5481
| 71.77
| true
| false
| false
|
BRD-K93944989-001-08-0
|
safingol
|
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
| 0.089516
| null | null |
SCB-20407334
|
OTKJDMGTUTTYMP-ZWKOTPCHSA-N
|
sphinganine
| 91,486
|
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
| null | 301.298079
| 4.1482
| 66.48
| true
| false
| false
|
BRD-K72293620-001-01-7
|
GSK503
|
CC(C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCN(C)CC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
| 0.088724
| null | null |
SCB-24316213
|
HRDQQHUKUIKFHT-UHFFFAOYSA-N
|
n-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-3-methyl-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1h-indole-4-carboxamide
| 67,469,117
|
Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
|
O=C(NCc1ccc[nH]c1=O)c1cc(-c2ccc(N3CCNCC3)nc2)cc2[nH]ccc12
| 526.305624
| 4.57956
| 86.26
| true
| false
| false
|
BRD-K72951360-001-01-4
|
valrubicin
|
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1
| 0.08809
| null | null |
SCB-32257266
|
ZOCKGBMQLCSHFP-KQRAQHLDSA-N
|
valrubicin
| 454,216
|
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
|
O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CCCCO1
| 723.213875
| 2.4622
| 215.22
| true
| false
| false
|
BRD-K15976406-001-03-3
|
telbivudine
|
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
| 0.086911
| null | null |
SCB-43888955
|
IQFYYKKMVGJFEH-CSMHCCOUSA-N
|
telbivudine
| 159,269
|
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
|
O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1
| 242.090272
| -1.51428
| 104.55
| true
| false
| false
|
BRD-K42090719-001-06-5
|
trichloroacetic-acid
|
OC(=O)C(Cl)(Cl)Cl
| 0.08543
| null | null |
SCB-43258926
|
YNJBWRMUSHSURL-UHFFFAOYSA-N
|
2,2,2-trichloro-acetic acid
| 23,223,116
|
O=C(O)C(Cl)(Cl)Cl
| null | 161.904212
| 1.4412
| 37.3
| true
| false
| false
|
BRD-K61230716-236-03-5
|
sodium-nitrite
|
[O-][N+][O-]
| 0.084016
| null | null |
SCB-10533073
|
KYHRXPHIUFTLNH-UHFFFAOYSA-N
| null | null |
[O-][N+][O-]
| null | 45.993452
| -0.4136
| 60.22
| true
| false
| false
|
BRD-K20285085-001-07-1
|
R406
|
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
| 0.083083
| null | null |
SCB-10922773
|
NHHQJBCNYHBUSI-UHFFFAOYSA-N
|
tamatinib
| 11,213,558
|
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
|
O=C1COc2ccc(Nc3ccnc(Nc4ccccc4)n3)nc2N1
| 470.171396
| 3.6332
| 128.75
| true
| false
| false
|
BRD-K11046126-001-02-0
|
VUF10166
|
CN1CCN(CC1)c1nc2ccccc2nc1Cl
| 0.083083
| null | null |
SCB-66570923
|
FFXVTQDGTKEXHF-UHFFFAOYSA-N
|
2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline
| 24,278,976
|
CN1CCN(c2nc3ccccc3nc2Cl)CC1
|
c1ccc2nc(N3CCNCC3)cnc2c1
| 262.098524
| 2.035
| 32.26
| true
| false
| false
|
BRD-K70487031-001-02-8
|
flupentixol
|
OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
| 0.083062
| null | null |
SCB-11477715
|
NJMYODHXAKYRHW-UHFFFAOYSA-N
|
2-[4-[3-[2-(trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol
| 17,012
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
|
C(CCN1CCNCC1)=C1c2ccccc2Sc2ccccc21
| 434.163969
| 4.6017
| 26.71
| true
| false
| false
|
BRD-K09456915-001-01-2
|
gemcitabine-elaidate
|
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
| 0.079768
| null | null |
SCB-70872260
|
HESSNRGIEVBPRB-NQHRYMMQSA-N
|
[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl octadec-9-enoate
| 66,732,435
|
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
|
O=c1ncccn1[C@H]1CCCO1
| 527.317078
| 5.2998
| 116.67
| true
| false
| false
|
BRD-K41564320-001-02-0
|
purvalanol-b
|
CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1
| 0.078745
| null | null |
SCB-27846408
|
ZKDXRFMOHZVXSG-HNNXBMFYSA-N
|
purvalanol b
| 448,991
|
CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
|
c1ccc(Nc2ncnc3[nH]cnc23)cc1
| 432.167666
| 3.9312
| 125.19
| true
| false
| false
|
BRD-A85242401-001-12-3
|
ascorbic-acid
|
OC[C@H](O)[C@H]1OC(=O)C(=O)C1O
| 0.078353
| null | null |
SCB-18452458
|
KRGQEOSDQHTZMX-IGCYCDGOSA-N
|
glytoucan:g74844ru
| 9,888,239
|
O=C1O[C@H]([C@@H](O)CO)C(O)C1=O
|
O=C1CCOC1=O
| 176.032088
| -2.805
| 104.06
| true
| false
| false
|
BRD-A67181951-001-01-2
|
gadobutrol
|
OCC(O)[C@@H](CO)N1CCN2CCN3CCN(CC1)CC(=O)O[Gd](OC(=O)C3)OC(=O)C2
| 0.078188
| null | null |
SCB-82636768
|
ZPDFIIGFYAHNSK-FUISWZMFSA-K
|
2-[4,10-bis(carboxylatomethyl)-7-[(2r)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
| 155,802,509
|
O=C1CN2CCN3CCN([C@H](CO)C(O)CO)CCN(CC2)CC(=O)[O][Gd]([O]1)[O]C(=O)C3
|
O=C1CN2CCNCCN3CCN(CC2)CC(=O)[O][Gd]([O]1)[O]C(=O)C3
| 605.133207
| -4.0554
| 152.55
| true
| false
| false
|
BRD-K36864847-303-02-5
|
BD-1047
|
CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
| 0.077832
| null | null |
SCB-10063457
|
MGVRNMUKTZOQOW-UHFFFAOYSA-N
|
n1-(2-(3,4-dichlorophenyl)ethyl)-n1,n2,n2-trimethyl-1,2-ethanediamine
| 188,914
|
CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
|
c1ccccc1
| 274.100354
| 3.0293
| 6.48
| true
| false
| false
|
BRD-K30431096-004-01-3
|
domiphen
|
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
| 0.077543
| null | null |
SCB-10805356
|
YXUPZGKORWTXID-UHFFFAOYSA-N
|
n,n-dimethyl-n-(2-phenoxyethyl)-1-dodecanaminium
| 3,149
|
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
|
c1ccccc1
| 334.310441
| 6.0627
| 9.23
| true
| false
| false
|
BRD-K09291936-001-13-3
|
9-aminocamptothecin
|
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O
| 0.075395
| null | null |
SCB-47415390
|
FUXVKZWTXQUGMW-FQEVSTJZSA-N
|
9-aminocamptothecin
| 72,402
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
|
O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3
| 363.121906
| 1.6618
| 107.44
| true
| false
| false
|
BRD-K99879819-001-02-1
|
lorlatinib
|
C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
| 0.075362
| null | null |
SCB-78830028
|
IIXWYSCJSQVBQM-LLVKDONJSA-N
|
lorlatinib
| 71,731,823
|
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
|
O=C1NCc2n[nH]cc2-c2cncc(c2)OCc2ccccc21
| 406.155352
| 2.80068
| 110.06
| true
| false
| false
|
BRD-A23124853-001-01-4
|
PF-06463922
|
CC1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
| 0.075181
| null | null |
SCB-53007538
|
IIXWYSCJSQVBQM-UHFFFAOYSA-N
|
lorlatinib (pf-06463922)
| 78,162,481
|
CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
|
O=C1NCc2n[nH]cc2-c2cncc(c2)OCc2ccccc21
| 406.155352
| 2.80068
| 110.06
| true
| false
| false
|
BRD-K79511609-001-20-0
|
2-chloroadenosine
|
Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| 0.074673
| null | null |
SCB-13725564
|
BIXYYZIIJIXVFW-UUOKFMHZSA-N
|
2-chloroadenosine
| 8,974
|
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 301.057782
| -1.3266
| 139.54
| true
| false
| false
|
BRD-K03564313-001-03-3
|
DMNB
|
COc1cc(C=O)c(cc1OC)[N+]([O-])=O
| 0.073561
| null | null |
SCB-10479478
|
YWSPWKXREVSQCA-UHFFFAOYSA-N
|
6-nitroveratraldehyde
| 88,505
|
COc1cc(C=O)c([N+](=O)[O-])cc1OC
|
c1ccccc1
| 211.048072
| 1.4245
| 78.67
| true
| false
| false
|
BRD-K21920947-001-01-3
|
AN2718
|
OB1OCc2cc(Cl)ccc12
| 0.073322
| null | null |
SCB-55736262
|
HMAFTPZYFJFEHK-UHFFFAOYSA-N
|
an-2718
| 11,845,944
|
OB1OCc2cc(Cl)ccc21
|
B1OCc2ccccc21
| 168.014938
| 0.5577
| 29.46
| true
| false
| false
|
BRD-K68432770-341-05-6
|
ampicillin
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
| 0.072479
| null | null |
SCB-39882995
|
AVKUERGKIZMTKX-NJBDSQKTSA-N
|
(2s,5r,6r)-6-[[(2r)-2-azaniumyl-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
| 7,048,611
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
| 349.109627
| 0.3181
| 112.73
| true
| false
| false
|
BRD-A89164055-001-03-3
|
sorbinil
|
Fc1ccc2OCCC3(NC(=O)NC3=O)c2c1
| 0.072383
| null | null |
SCB-75207215
|
LXANPKRCLVQAOG-UHFFFAOYSA-N
|
6-fluoro-4-chromanone hydantoin
| 5,252
|
O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1
|
O=C1NC(=O)C2(CCOc3ccccc32)N1
| 236.05972
| 0.6429
| 67.43
| true
| false
| false
|
BRD-M63173034-001-03-6
|
clonixin-lysinate
|
NCCCC[C@H](N)C(O)=O.Cc1c(Cl)cccc1Nc1ncccc1C(O)=O
| 0.07185
| null | null |
SCB-42592203
|
CVNFYQCHAWFYQI-ZSCHJXSPSA-N
|
cid 9822751
| 9,822,751
|
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O.NCCCC[C@H](N)C(=O)O
|
c1ccc(Nc2ccccn2)cc1
| 408.156433
| 3.01252
| 151.56
| true
| false
| false
|
BRD-A86523169-001-01-0
|
NBI-74330-(+/-)
|
CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)C(C)N(Cc1cccnc1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
| 0.071535
| null | null |
SCB-73571173
|
XMRGQUDUVGRCBS-UHFFFAOYSA-N
|
n-1-[(3-4(-ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-n-(3-pyridinylmethyl)-3-(trifluoromethyl)benzeneacetamide
| 10,167,713
|
CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
|
O=C(Cc1ccccc1)N(Cc1cccnc1)Cc1nc2ncccc2c(=O)n1-c1ccccc1
| 605.205003
| 6.0648
| 90.21
| true
| false
| false
|
BRD-K43890836-001-01-6
|
gemcadiol
|
CC(C)(CO)CCCCCCC(C)(C)CO
| 0.070533
| null | null |
SCB-89212805
|
DJKWDKJYFYUEBQ-UHFFFAOYSA-N
|
gemcadiol
| 37,147
|
CC(C)(CO)CCCCCCC(C)(C)CO
| null | 230.22458
| 3.364
| 40.46
| true
| false
| false
|
BRD-K63932022-001-02-3
|
2'-MeCCPA
|
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
| 0.069593
| null | null |
SCB-16674103
|
MMPAUXMIDJWGFO-ROMFRFKVSA-N
|
2'-me-ccpa
| 10,475,082
|
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
|
c1nc(NC2CCCC2)c2ncn([C@H]3CCCO3)c2n1
| 383.136032
| 0.8358
| 125.55
| true
| false
| false
|
BRD-K78185697-001-01-7
|
ademetionine
|
C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
| 0.06907
| null | null |
SCB-27238222
|
MEFKEPWMEQBLKI-AIRLBKTGSA-O
|
ademetionine
| 24,762,165
|
C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 399.144515
| -1.9222
| 182.63
| true
| false
| false
|
BRD-K82244583-001-01-3
|
MEK162
|
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
| 0.069015
| null | null |
SCB-54366874
|
ACWZRVQXLIRSDF-UHFFFAOYSA-N
|
binimetinib
| 10,288,191
|
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
|
c1ccc(Nc2ccc3[nH]cnc3c2)cc1
| 440.029559
| 3.0113
| 88.41
| true
| false
| false
|
BRD-A72401848-001-01-4
|
gadoteridol
|
CC(O)CN1CCN2CCN3CCN(CC1)CC(=O)O[Gd](OC(=O)C2)OC(=O)C3
| 0.068853
| null | null |
SCB-11378742
|
DPNNNPAKRZOSMO-UHFFFAOYSA-K
|
unii-0199mv609f
| 44,144,429
|
CC(O)CN1CCN2CCN3CCN(CC1)CC(=O)[O][Gd]([O]C(=O)C3)[O]C(=O)C2
|
O=C1CN2CCNCCN3CCN(CC2)CC(=O)[O][Gd]([O]1)[O]C(=O)C3
| 559.127728
| -2.3887
| 112.09
| true
| false
| false
|
BRD-K21867462-001-03-7
|
GSK2816126
|
CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
| 0.068304
| null | null |
SCB-57751769
|
FKSFKBQGSFSOSM-QFIPXVFZSA-N
|
gsk2816126
| 68,210,102
|
CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
|
O=C(NCc1ccc[nH]c1=O)c1cc(-c2ccc(N3CCNCC3)nc2)cc2[nH]ccc12
| 526.305624
| 4.62746
| 95.05
| true
| false
| false
|
BRD-K20013301-001-02-6
|
LY411575
|
C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
| 0.068168
| null | null |
SCB-11003122
|
ULSSJYNJIZWPSB-CVRXJBIPSA-N
|
(alphas)-n-((1s)-2-(((7s)-6,7-dihydro-5-methyl-6-oxo-5h-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide
| 10,435,235
|
C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
|
O=C(Cc1ccccc1)NCC(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
| 479.165663
| 3.0038
| 98.74
| true
| false
| false
|
BRD-K54395039-001-02-5
|
PR-619
|
Nc1nc(N)c(SC#N)cc1SC#N
| 0.067735
| null | null |
SCB-44581468
|
ZXOBLNBVNROVLC-UHFFFAOYSA-N
|
pr-619
| 2,817,763
|
N#CSc1cc(SC#N)c(N)nc1N
|
c1ccncc1
| 222.998637
| 1.39236
| 112.51
| true
| false
| false
|
BRD-A51407134-001-01-9
|
2-octyldodecan-1-ol
|
CCCCCCCCCCC(CO)CCCCCCCC
| 0.067141
| null | null |
SCB-55669502
|
LEACJMVNYZDSKR-UHFFFAOYSA-N
|
2-octyldodecanol
| 21,414
|
CCCCCCCCCCC(CO)CCCCCCCC
| null | 298.323566
| 6.8763
| 20.23
| true
| false
| false
|
BRD-K39670393-303-02-1
|
amthamine
|
Cc1nc(N)sc1CCN
| 0.066878
| null | null |
SCB-84950174
|
LHVRFUVVRXGZPV-UHFFFAOYSA-N
|
amthamine
| 126,688
|
Cc1nc(N)sc1CCN
|
c1cscn1
| 157.067368
| 0.53492
| 64.93
| true
| false
| false
|
BRD-K07160047-001-01-3
|
fiacitabine
|
Nc1nc(=O)n(cc1I)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
| 0.066677
| null | null |
SCB-13209547
|
GIMSJJHKKXRFGV-BYPJNBLXSA-N
|
fiac
| 50,312
|
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I
|
O=c1ncccn1[C@H]1CCCO1
| 370.977832
| -0.9812
| 110.6
| true
| false
| false
|
BRD-K21771665-304-04-2
|
merbromin
|
O[Hg]c1c(O)c(Br)cc2c(-c3ccccc3C(O)=O)c3cc(Br)c(=O)cc3oc12
| 0.066509
| null | null |
SCB-22329990
|
OHCFGBLQZMYRTR-UHFFFAOYSA-M
| null | null |
O=C(O)c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2[c]([Hg][OH])c(O)c(Br)cc12
|
O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1
| 705.855055
| 4.1087
| 107.97
| true
| false
| false
|
BRD-K36234266-001-09-8
|
carmustine
|
[O-][N+]N(CCCl)C(=O)NCCCl
| 0.066366
| null | null |
SCB-48655106
|
DLGOEMSEDOSKAD-UHFFFAOYSA-N
|
carmustine
| 2,578
|
O=C(NCCCl)N(CCCl)[N+][O-]
| null | 213.007182
| 0.4928
| 69.5
| true
| false
| false
|
BRD-K34411947-001-17-4
|
streptozotocin
|
CN([N+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| 0.065772
| null | null |
SCB-59187532
|
ZSJLQEPLLKMAKR-GKHCUFPYSA-N
|
streptozocin
| 29,327
|
CN([N+][O-])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
|
C1CCOCC1
| 265.091
| -3.5551
| 159.65
| true
| false
| false
|
BRD-K70088346-001-01-6
|
2-chloro-N6-cyclopentyladenosine
|
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
| 0.064552
| null | null |
SCB-85712661
|
XSMYYYQVWPZWIZ-IDTAVKCVSA-N
|
ccpa
| 123,807
|
OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
|
c1nc(NC2CCCC2)c2ncn([C@H]3CCCO3)c2n1
| 369.120382
| 0.4457
| 125.55
| true
| false
| false
|
BRD-K64400208-001-08-3
|
DNQX
|
[O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O
| 0.064389
| null | null |
SCB-26963737
|
RWVIMCIPOAXUDG-UHFFFAOYSA-N
|
dnqx
| 3,899,541
|
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
|
O=c1[nH]c2ccccc2[nH]c1=O
| 252.013084
| 0.0328
| 152
| true
| false
| false
|
BRD-K03326591-001-01-4
|
amyl-nitrite
|
CCCCCO[N+][O-]
| 0.06438
| null | null |
SCB-64598710
|
CSDTZUBPSYWZDX-UHFFFAOYSA-N
|
pentyl nitrite
| 10,026
|
CCCCCO[N+][O-]
| null | 117.078979
| 1.2104
| 46.39
| true
| false
| false
|
BRD-A45419686-001-03-1
|
L-Ascorbyl-6-palmitate
|
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(=O)C1O
| 0.063986
| null | null |
SCB-34719397
|
CYJPUZLKFAUFHF-PRZWFREHSA-N
|
[(2s)-2-hydroxy-2-[(2r)-3-hydroxy-4,5-dioxooxolan-2-yl]ethyl] hexadecanoate
| 123,132,491
|
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(=O)C1O
|
O=C1CCOC1=O
| 414.261754
| 3.2272
| 110.13
| true
| false
| false
|
BRD-M92352362-002-03-1
|
talc
|
O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O
| 0.063238
| null | null |
SCB-11073851
|
XBPUDTAATCFDRE-UHFFFAOYSA-N
|
talc(mg3h2(sio3)4)
| 44,134,961
|
O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.[O]=[Mg].[O]=[Mg].[O]=[Mg]
| null | 359.806892
| -3.9724
| 187.77
| true
| false
| false
|
BRD-K89274813-001-03-1
|
DMP-543
|
Fc1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc23)ccn1
| 0.06314
| null | null |
SCB-52509213
|
MUJBUUDUXGDXLW-UHFFFAOYSA-N
|
dmp-543
| 9,887,884
|
O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21
|
O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21
| 412.13872
| 5.0707
| 42.85
| true
| false
| false
|
BRD-K91100918-001-03-8
|
sinefungin
|
N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
| 0.063126
| null | null |
SCB-74194545
|
LMXOHSDXUQEUSF-YECHIGJVSA-N
|
sinefungin
| 65,482
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 381.176067
| -2.0628
| 208.65
| true
| false
| false
|
BRD-K94559059-091-02-4
|
telotristat-ethyl
|
CCOC(=O)[C@@H](N)Cc1ccc(cc1)-c1cc(O[C@H](c2ccc(Cl)cc2-n2ccc(C)n2)C(F)(F)F)nc(N)n1
| 0.062812
| null | null |
SCB-32428946
|
MDSQOJYHHZBZKA-GBXCKJPGSA-N
|
telotristat ethyl
| 25,181,577
|
CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
|
c1ccc(-c2cc(OCc3ccccc3-n3cccn3)ncn2)cc1
| 574.170701
| 4.98862
| 131.17
| true
| false
| false
|
BRD-A53576514-048-13-5
|
orphenadrine
|
CN(C)CCOC(c1ccccc1)c1ccccc1C
| 0.062381
| null | null |
SCB-91697752
|
QVYRGXJJSLMXQH-UHFFFAOYSA-N
|
orphenadrine
| 4,601
|
Cc1ccccc1C(OCCN(C)C)c1ccccc1
|
c1ccc(Cc2ccccc2)cc1
| 269.177964
| 3.66262
| 12.47
| true
| false
| false
|
BRD-K73391359-003-10-2
|
dimethisoquin
|
CCCCc1cc2ccccc2c(OCCN(C)C)n1
| 0.062272
| null | null |
SCB-12943836
|
XNMYNYSCEJBRPZ-UHFFFAOYSA-N
|
quinisocaine
| 6,857
|
CCCCc1cc2ccccc2c(OCCN(C)C)n1
|
c1ccc2cnccc2c1
| 272.188863
| 3.5178
| 25.36
| true
| false
| false
|
BRD-K96669468-300-01-1
|
pyridoxamine
|
Cc1ncc(CO)c(CN)c1O
| 0.062038
| null | null |
SCB-34121378
|
NHZMQXZHNVQTQA-UHFFFAOYSA-N
|
cid 11205997
| 11,205,997
|
Cc1ncc(CO)c(CN)c1O
|
c1ccncc1
| 168.089878
| 0.04662
| 79.37
| true
| false
| false
|
BRD-K78092779-001-01-6
|
2'-c-methylguanosine
|
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc12
| 0.061904
| null | null |
SCB-59490492
|
NVKAMPJSWMHVDK-GITKWUPZSA-N
|
2'-c-methylguanosine
| 135,433,495
|
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc21
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 297.107319
| -1.8843
| 159.77
| true
| false
| false
|
BRD-K56276053-001-01-8
|
propatylnitrate
|
CCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
| 0.061057
| null | null |
SCB-72808488
|
YZZCJYJBCUJISI-UHFFFAOYSA-N
|
propatyl nitrate
| 66,261
|
CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
| null | 269.049529
| 0.0077
| 157.11
| true
| false
| false
|
BRD-K05048137-001-03-9
|
phytosphingosine
|
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
| 0.060995
| null | null |
SCB-22473140
|
AERBNCYCJBRYDG-KSZLIROESA-N
|
phytosphingosine
| 122,121
|
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
| null | 317.292994
| 3.119
| 86.71
| true
| false
| false
|
BRD-K77911775-003-01-8
|
ADX-10059
|
Cc1cc(C)c(N)c(n1)C#Cc1cccc(F)c1
| 0.060058
| null | null |
SCB-57619572
|
MEDCLNYIYBERKO-UHFFFAOYSA-N
|
adx 10059
| 10,331,863
|
Cc1cc(C)c(N)c(C#Cc2cccc(F)c2)n1
|
C(#Cc1ccccn1)c1ccccc1
| 240.106277
| 2.81954
| 38.91
| true
| false
| false
|
BRD-K69577666-001-03-9
|
SGC-0946
|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12
| 0.059838
| null | null |
SCB-57227405
|
IQCKJUKAQJINMK-HUBRGWSESA-N
|
sgc0946
| 56,962,337
|
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
|
O=C(NCCCNC[C@@H]1CC[C@H](n2ccc3cncnc32)O1)Nc1ccccc1
| 617.232515
| 3.6149
| 150.79
| true
| false
| false
|
BRD-K51768138-001-05-9
|
lomustine
|
[O-][N+]N(CCCl)C(=O)NC1CCCCC1
| 0.059172
| null | null |
SCB-11096052
|
GQYIWUVLTXOXAJ-UHFFFAOYSA-N
|
lomustine
| 3,950
|
O=C(NC1CCCCC1)N(CCCl)[N+][O-]
|
C1CCCCC1
| 233.093104
| 1.5867
| 69.5
| true
| false
| false
|
BRD-A21280314-001-06-8
|
nifenalol
|
CC(C)NCC(O)c1ccc(cc1)[N+]([O-])=O
| 0.058959
| null | null |
SCB-10828793
|
UAORFCGRZIGNCI-UHFFFAOYSA-N
|
(rs)-nifenalol
| 6,317
|
CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1
|
c1ccccc1
| 224.116092
| 1.6262
| 75.4
| true
| false
| false
|
BRD-K14395568-001-16-3
|
NECA
|
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
| 0.058901
| null | null |
SCB-34351251
|
JADDQZYHOWSFJD-FLNNQWSLSA-N
|
neca
| 448,222
|
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 308.123303
| -1.8362
| 148.41
| true
| false
| false
|
BRD-K93034159-001-25-8
|
cladribine
|
Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
| 0.0587
| null | null |
SCB-84784865
|
PTOAARAWEBMLNO-KVQBGUIXSA-N
|
cladribine
| 20,279
|
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 285.062867
| -0.2974
| 119.31
| true
| false
| false
|
BRD-K34154330-003-06-4
|
tracazolate
|
CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12
| 0.058628
| null | null |
SCB-55915337
|
PCTRYMLLRKWXGF-UHFFFAOYSA-N
|
tracazolate
| 5,522
|
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
|
c1cnc2[nH]ncc2c1
| 304.189926
| 3.14832
| 69.04
| true
| false
| false
|
BRD-K04993719-001-01-7
|
LY2334737
|
CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
| 0.05837
| null | null |
SCB-57052777
|
MEOYFIHNRBNEPI-UXIGCNINSA-N
|
ly-2334737
| 11,646,777
|
CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
|
O=c1ncccn1[C@H]1CCCO1
| 389.176227
| 1.2841
| 113.68
| true
| false
| false
|
BRD-K84466663-001-05-4
|
nelarabine
|
COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
| 0.057958
| null | null |
SCB-40393521
|
IXOXBSCIXZEQEQ-UHTZMRCNSA-N
|
nelarabine
| 3,011,155
|
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
|
c1ncc2ncn([C@H]3CCCO3)c2n1
| 297.107319
| -1.9714
| 148.77
| true
| false
| false
|
BRD-K33903083-001-03-5
|
benfluralin
|
CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
| 0.057953
| null | null |
SCB-36252412
|
SMDHCQAYESWHAE-UHFFFAOYSA-N
|
benfluralin
| 2,319
|
CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
|
c1ccccc1
| 335.109291
| 4.1482
| 89.52
| true
| false
| false
|
BRD-K13281575-001-14-2
|
semustine
|
CC1CCC(CC1)NC(=O)N(CCCl)[N+][O-]
| 0.05708
| null | null |
SCB-80201107
|
FVLVBPDQNARYJU-UHFFFAOYSA-N
|
semustine
| 5,198
|
CC1CCC(NC(=O)N(CCCl)[N+][O-])CC1
|
C1CCCCC1
| 247.108754
| 1.8327
| 69.5
| true
| false
| false
|
BRD-K24689407-001-06-3
|
3-bromo-7-nitroindazole
|
[O-][N+](=O)c1cccc2c(Br)n[nH]c12
| 0.056841
| null | null |
SCB-57744108
|
NFSTZPMYAZRZPC-UHFFFAOYSA-N
|
3-bromo-7-nitroindazole
| 1,649
|
O=[N+]([O-])c1cccc2c(Br)n[nH]c12
|
c1ccc2[nH]ncc2c1
| 240.948688
| 2.2336
| 71.82
| true
| false
| false
|
BRD-K51885093-001-11-2
|
quinolinic-acid
|
OC(=O)c1cccnc1C(O)=O
| 0.056721
| null | null |
SCB-10698462
|
GJAWHXHKYYXBSV-UHFFFAOYSA-N
|
quinolinic acid
| 1,066
|
O=C(O)c1cccnc1C(=O)O
|
c1ccncc1
| 167.021858
| 0.478
| 87.49
| true
| false
| false
|
BRD-K15164005-001-05-6
|
apoptosis-activator-II
|
Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
| 0.056622
| null | null |
SCB-93369152
|
KGRJPLRFGLMQMV-UHFFFAOYSA-N
|
1-(3,4-dichlorobenzyl)-1h-indole-2,3-dione
| 1,901,244
|
O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
|
O=C1C(=O)N(Cc2ccccc2)c2ccccc21
| 305.001034
| 3.7229
| 37.38
| true
| false
| false
|
BRD-K55675242-001-03-0
|
torcetrapib
|
CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F
| 0.056484
| null | null |
SCB-64151304
|
CMSGWTNRGKRWGS-NQIIRXRSSA-N
|
torcetrapib
| 159,325
|
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
|
c1ccc(CN[C@H]2CCNc3ccccc32)cc1
| 600.167061
| 8.1979
| 59.08
| true
| false
| false
|
BRD-K04622161-001-03-1
|
YO-01027
|
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
| 0.055857
| null | null |
SCB-43208350
|
QSHGISMANBKLQL-OWJWWREXSA-N
|
(s)-2-(2-(3,5-difluorophenyl)acetamido)-n-((s)-5-methyl-6-oxo-6,7-dihydro-5h-dibenzo[b,d]azepin-7-yl)propanamide
| 11,454,028
|
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
|
O=C(Cc1ccccc1)NCC(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
| 463.170748
| 3.5129
| 78.51
| true
| false
| false
|
BRD-K32501161-300-06-2
|
vanoxerine
|
Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
| 0.05562
| null | null |
SCB-96496098
|
NAUWTFJOPJWYOT-UHFFFAOYSA-N
|
vanoxerine
| 3,455
|
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
|
c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
| 450.24827
| 5.3212
| 15.71
| true
| false
| false
|
BRD-K57080016-001-15-9
|
selumetinib
|
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
| 0.054775
| null | null |
SCB-73969906
|
CYOHGALHFOKKQC-UHFFFAOYSA-N
|
selumetinib
| 10,127,622
|
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
|
c1ccc(Nc2ccc3[nH]cnc3c2)cc1
| 456.000008
| 3.5256
| 88.41
| true
| false
| false
|
BRD-K89121095-001-01-7
|
tedizolid-phosphate
|
Cn1nnc(n1)-c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](COP(O)(O)=O)OC1=O
| 0.054739
| null | null |
SCB-11322064
|
QCGUSIANLFXSGE-GFCCVEGCSA-N
|
tedizolid phosphate
| 11,476,460
|
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1
|
O=C1OCCN1c1ccc(-c2ccc(-c3nn[nH]n3)nc2)cc1
| 450.085297
| 1.5127
| 152.79
| true
| false
| false
|
BRD-K57187269-001-02-4
|
brivanib-alaninate
|
C[C@H](COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OC(=O)[C@H](C)N
| 0.054563
| null | null |
SCB-60999925
|
LTEJRLHKIYCEOX-OCCSQVGLSA-N
|
brivanib alaninate
| 11,154,925
|
Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
|
c1cc2c(Oc3ccc4[nH]ccc4c3)ncnn2c1
| 441.181232
| 3.41654
| 116.76
| true
| false
| false
|
BRD-K89071957-001-01-1
|
CTS21166
|
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
| 0.053884
| null | null |
SCB-83977880
|
NIOCOJFPGCXNKL-ZKZXETMPSA-N
|
om-99-2
| 445,649
|
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
|
c1ccccc1
| 892.454199
| -1.7361
| 375.84
| true
| false
| false
|
BRD-K17874705-300-04-0
|
2-pyridylethylamine
|
NCCc1ccccn1
| 0.053799
| null | null |
SCB-91612196
|
XPQIPUZPSLAZDV-UHFFFAOYSA-N
|
2-pyridineethanamine
| 75,919
|
NCCc1ccccn1
|
c1ccncc1
| 122.084398
| 0.5828
| 38.91
| true
| false
| false
|
BRD-K26358347-001-01-7
|
PDP-EA
|
CCCCCCCCCCCCCCCc1cccc(OCC(=O)NCCO)c1
| 0.053499
| null | null |
SCB-63691202
|
BIOVSNWTCKRADD-UHFFFAOYSA-N
|
pdp-ea
| 69,724,031
|
CCCCCCCCCCCCCCCc1cccc(OCC(=O)NCCO)c1
|
c1ccccc1
| 405.324294
| 5.8076
| 58.56
| true
| false
| false
|
BRD-K63178091-001-01-1
|
telotristat
|
Cc1ccn(n1)-c1cc(Cl)ccc1[C@@H](Oc1cc(nc(N)n1)-c1ccc(C[C@H](N)C(O)=O)cc1)C(F)(F)F
| 0.053038
| null | null |
SCB-34660592
|
NCLGDOBQAWBXRA-PGRDOPGGSA-N
|
telotristat
| 25,025,298
|
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
|
c1ccc(-c2cc(OCc3ccccc3-n3cccn3)ncn2)cc1
| 546.139401
| 4.51012
| 142.17
| true
| false
| false
|
BRD-A98299281-050-09-6
|
hydroxytacrine-maleate-(r,s)
|
Nc1c2C(O)CCCc2nc2ccccc12
| 0.052991
| null | null |
SCB-17700365
|
HLVVITIHAZBPKB-UHFFFAOYSA-N
|
velnacrine
| 3,655
|
Nc1c2c(nc3ccccc13)CCCC2O
|
c1ccc2nc3c(cc2c1)CCCC3
| 214.110613
| 2.1867
| 59.14
| true
| false
| false
|
BRD-K82903013-001-01-4
|
3,3'-dichlorobenzaldazine
|
Clc1cccc(c1)\C=N\N=C\c1cccc(Cl)c1
| 0.052803
| null | null |
SCB-31750814
|
XMOVWXSCYLINBJ-UHFFFAOYSA-N
|
1,2-bis(3-chlorobenzylidene)hydrazine
| 249,176
|
Clc1cccc(/C=N/N=C/c2cccc(Cl)c2)c1
|
C(=N/N=C/c1ccccc1)\c1ccccc1
| 276.022104
| 4.4464
| 24.72
| true
| false
| false
|
BRD-K99984802-100-12-7
|
flunixin-meglumin
|
Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
| 0.052631
| null | null |
SCB-26297988
|
NOOCSNJCXJYGPE-UHFFFAOYSA-N
|
flunixin
| 38,081
|
Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
|
c1ccc(Nc2ccccn2)cc1
| 296.077262
| 3.85062
| 62.22
| true
| false
| false
|
BRD-K68143200-001-11-7
|
NSC-95397
|
OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O
| 0.052044
| null | null |
SCB-31897203
|
MAASHDQFQDDECQ-UHFFFAOYSA-N
|
2,3-bis(2-hydroxyethylsulfanyl)-(1,4)naphthoquinone
| 262,093
|
O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
|
O=C1C=CC(=O)c2ccccc21
| 310.033351
| 1.7282
| 74.6
| true
| false
| false
|
BRD-K79095980-001-09-6
|
broxuridine
|
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O
| 0.051553
| null | null |
SCB-67032741
|
WOVKYSAHUYNSMH-RRKCRQDMSA-N
|
5-bromo-2'-deoxyuridine
| 6,035
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
|
O=c1ccn([C@H]2CCCO2)c(=O)[nH]1
| 305.985134
| -1.0602
| 104.55
| true
| false
| false
|
BRD-A53037300-001-01-0
|
2-fluoro-2-deoxy-D-galactose
|
OCC1OC(O)C(F)C(O)C1O
| 0.051254
| null | null |
SCB-48733809
|
ZCXUVYAZINUVJD-UHFFFAOYSA-N
|
2-deoxy-2-fluorohexopyranose
| 315,411
|
OCC1OC(O)C(F)C(O)C1O
|
C1CCOCC1
| 182.059052
| -2.2442
| 90.15
| true
| false
| false
|
BRD-K36611520-001-01-6
|
CP-532623
|
CC[C@@H]1C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)=O)c2cc(ccc2N1C(=O)OC(C)C)C(F)(F)F
| 0.051206
| null | null |
SCB-97923935
|
TUPKOWFPVAXQFP-OFNKIYASSA-N
|
cp-532623
| 10,145,345
|
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
|
c1ccc(CN[C@H]2CCNc3ccccc32)cc1
| 598.187797
| 8.3665
| 49.85
| true
| false
| false
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.