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-K56981171-001-01-0
|
brigatinib
|
COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N1CCN(C)CC1
| 0.05103
| null | null |
SCB-42088957
|
AILRADAXUVEEIR-UHFFFAOYSA-N
|
brigatinib
| 68,165,256
|
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
|
c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1
| 583.259138
| 5.09
| 85.86
| true
| false
| false
|
BRD-K97440753-066-18-1
|
dihydroergocristine
|
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
| 0.050848
| null | null |
SCB-54436639
|
DEQITUUQPICUMR-HJPBWRTMSA-N
|
dihydroergocristine
| 107,715
|
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
|
O=C(NC1OC2[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1
| 611.310769
| 2.7172
| 118.21
| true
| false
| false
|
BRD-A88369366-001-01-7
|
trelagliptin
|
Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
| 0.050701
| null | null |
SCB-61319340
|
IWYJYHUNXVAVAA-UHFFFAOYSA-N
|
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
| 11,360,300
|
Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
|
O=c1cc(N2CCCCC2)n(Cc2ccccc2)c(=O)[nH]1
| 357.160103
| 0.53358
| 97.05
| true
| false
| false
|
BRD-K79277568-003-04-7
|
methoxyamine
|
CON
| 0.050176
| null | null |
SCB-71104329
|
GMPKIPWJBDOURN-UHFFFAOYSA-N
|
o-methylhydroxylamine
| 4,113
|
CON
| null | 47.037114
| -0.4935
| 35.25
| true
| false
| false
|
BRD-K81026553-234-01-8
|
BMS-817378
|
Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(O)(O)=O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
| 0.049575
| null | null |
SCB-94025037
|
KXDZWUPUSDCGDD-UHFFFAOYSA-N
|
3(4h)-pyridinecarboxamide, n-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-[(phosphonooxy)methyl]-
| 44,137,813
|
Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
|
O=C(Nc1ccc(Oc2ccncc2)cc1)c1c[nH]cc(-c2ccccc2)c1=O
| 578.05697
| 4.5355
| 166
| true
| false
| false
|
BRD-A27883417-300-01-6
|
alexidine
|
CCCCC(CC)C\N=C(/N)N\C(N)=N\CCCCCC\N=C(/N)N\C(N)=N\CC(CC)CCCC
| 0.049094
| null | null |
SCB-11571656
|
LFVVNPBBFUSSHL-UHFFFAOYSA-N
|
cid 176531392
| 176,531,392
|
CCCCC(CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC
| null | 508.468942
| 3.4176
| 177.58
| true
| false
| false
|
BRD-K97152684-001-02-7
|
PD-161570
|
CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)-c1c(Cl)cccc1Cl
| 0.048745
| null | null |
SCB-40912552
|
MKVMEJKNLUWFSQ-UHFFFAOYSA-N
|
pd 161570
| 5,328,135
|
CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
|
c1ccc(-c2cnc3ncncc3c2)cc1
| 531.228014
| 6.4525
| 95.07
| true
| false
| false
|
BRD-K67217586-001-08-0
|
fenthion
|
COP(=S)(OC)Oc1ccc(SC)c(C)c1
| 0.048372
| null | null |
SCB-44866979
|
PNVJTZOFSHSLTO-UHFFFAOYSA-N
|
fenthion
| 3,346
|
COP(=S)(OC)Oc1ccc(SC)c(C)c1
|
c1ccccc1
| 278.020023
| 3.61302
| 27.69
| true
| false
| false
|
BRD-K04111260-001-10-0
|
raclopride
|
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
| 0.048335
| null | null |
SCB-32257019
|
WAOQONBSWFLFPE-VIFPVBQESA-N
|
raclopride
| 3,033,769
|
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
|
O=C(NC[C@@H]1CCCN1)c1ccccc1
| 346.085098
| 2.9217
| 61.8
| true
| false
| false
|
BRD-K22327730-001-01-1
|
2-methyl-5-nitrophenol
|
Cc1ccc(cc1O)[N+]([O-])=O
| 0.048268
| null | null |
SCB-76659324
|
UMFDLIXUUJMPSI-UHFFFAOYSA-N
|
2-methyl-5-nitrophenol
| 93,576
|
Cc1ccc([N+](=O)[O-])cc1O
|
c1ccccc1
| 153.042593
| 1.60882
| 63.37
| true
| false
| false
|
BRD-K24221957-003-01-6
|
pralidoxime-chloride
|
C[n+]1ccccc1C[N+][O-]
| 0.048253
| null | null |
SCB-54796735
|
MHOAUIZFSQGCNM-UHFFFAOYSA-N
|
pralidoxime-chloride
| 54,072,659
|
C[n+]1ccccc1C[N+][O-]
|
c1cc[nH+]cc1
| 137.070939
| 0.1133
| 41.04
| true
| false
| false
|
BRD-K72166146-066-04-7
|
dihydroergotamine
|
CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
| 0.047887
| null | null |
SCB-98420008
|
LUZRJRNZXALNLM-JGRZULCMSA-N
|
dihydroergotamine
| 10,531
|
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
|
O=C(NC1OC2[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1
| 583.279469
| 2.0811
| 118.21
| true
| false
| false
|
BRD-K55191674-236-07-8
|
benzylpenicillin
|
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
| 0.047861
| null | null |
SCB-76481078
|
JGSARLDLIJGVTE-MBNYWOFBSA-N
|
penicillin g
| 5,904
|
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
| 334.098728
| 0.8608
| 86.71
| true
| false
| false
|
BRD-K13571841-001-14-4
|
pepstatin
|
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
| 0.047615
| null | null |
SCB-74906105
|
FAXGPCHRFPCXOO-LXTPJMTPSA-N
|
pepstatin
| 5,478,883
|
CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
| null | 685.462579
| 1.4672
| 223.26
| true
| false
| false
|
BRD-K08799216-001-05-3
|
pelitinib
|
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
| 0.047544
| null | null |
SCB-57790835
|
WVUNYSQLFKLYNI-UHFFFAOYSA-N
|
n-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
| 216,467
|
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
|
c1ccc(Nc2ccnc3ccccc23)cc1
| 467.152431
| 5.09758
| 90.28
| true
| false
| false
|
BRD-K16730910-001-07-3
|
regorafenib
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1
| 0.047146
| null | null |
SCB-84734756
|
FNHKPVJBJVTLMP-UHFFFAOYSA-N
|
regorafenib
| 11,167,602
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
|
O=C(Nc1ccccc1)Nc1ccc(Oc2ccncc2)cc1
| 482.076881
| 5.6888
| 92.35
| true
| false
| false
|
BRD-K13238168-001-02-0
|
haloprogin
|
Clc1cc(Cl)c(OCC#CI)cc1Cl
| 0.047141
| null | null |
SCB-65423184
|
CTETYYAZBPJBHE-UHFFFAOYSA-N
|
haloprogin
| 3,561
|
Clc1cc(Cl)c(OCC#CI)cc1Cl
|
c1ccccc1
| 359.837246
| 4.4215
| 9.23
| true
| false
| false
|
BRD-K21396683-001-04-8
|
marimastat
|
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
| 0.046844
| null | null |
SCB-34446742
|
OCSMOTCMPXTDND-OUAUKWLOSA-N
|
marimastat
| 119,031
|
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
| null | 331.210721
| -0.2081
| 127.76
| true
| false
| false
|
BRD-K10226125-245-01-5
|
AC1NDSS5
|
CCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC
| 0.046828
| null | null |
SCB-14331651
|
VZXULFIUJKSVJY-UHFFFAOYSA-N
|
(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium
| 4,581,100
|
CCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC
|
c1ccccc1
| 477.376078
| 9.512
| 26.3
| true
| false
| false
|
BRD-K58772419-001-08-8
|
AZD6482
|
C[C@@H](Nc1ccccc1C(O)=O)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1
| 0.0468
| null | null |
SCB-45845979
|
IRTDIKMSKMREGO-OAHLLOKOSA-N
|
azd-6482
| 44,137,675
|
Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
|
O=c1cc(N2CCOCC2)nc2c(CNc3ccccc3)cccn12
| 408.179755
| 2.71082
| 96.17
| true
| false
| false
|
BRD-K78659596-001-03-9
|
ixazomib
|
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
| 0.046653
| null | null |
SCB-10307554
|
MXAYKZJJDUDWDS-LBPRGKRZSA-N
|
ixazomib
| 25,183,872
|
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
|
c1ccccc1
| 360.081493
| 1.2661
| 98.66
| true
| false
| false
|
BRD-K60918217-001-03-8
|
laquinimod
|
CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
| 0.046345
| null | null |
SCB-80019914
|
GKWPCEFFIHSJOE-UHFFFAOYSA-N
|
laquinimod
| 54,677,946
|
CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
|
O=C(Nc1ccccc1)c1cc2ccccc2[nH]c1=O
| 356.09277
| 3.5642
| 62.54
| true
| false
| false
|
BRD-K41337261-001-03-0
|
ZM-306416
|
COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
| 0.04506
| null | null |
SCB-97238070
|
YHUIUSRCUKUUQA-UHFFFAOYSA-N
|
cb-676475
| 5,329,006
|
COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
|
c1ccc(Nc2ncnc3ccccc23)cc1
| 333.068033
| 4.1831
| 56.27
| true
| false
| false
|
BRD-K69070623-001-02-9
|
EPZ004777
|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
| 0.044891
| null | null |
SCB-10492985
|
WXRGFPHDRFQODR-ICLZECGLSA-N
|
epz004777
| 56,962,336
|
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
|
O=C(NCCCNC[C@@H]1CC[C@H](n2ccc3cncnc32)O1)Nc1ccccc1
| 539.322003
| 2.8524
| 150.79
| true
| false
| false
|
BRD-K53913732-001-04-2
|
SB-408124
|
CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
| 0.044796
| null | null |
SCB-83758783
|
JTARFZSNUAGHRB-UHFFFAOYSA-N
|
sb-408124
| 4,331,799
|
Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1
|
O=C(Nc1ccccc1)Nc1ccnc2ccccc12
| 356.144868
| 4.53142
| 57.26
| true
| false
| false
|
BRD-K89561498-001-01-7
|
SN-38
|
CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(O)cc12
| 0.044768
| null | null |
SCB-85871482
|
FJHBVJOVLFPMQE-QFIPXVFZSA-N
|
7-ethyl-10-hydroxycamptothecin
| 104,842
|
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
|
O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3
| 392.137222
| 2.3476
| 101.65
| true
| false
| false
|
BRD-K51486818-003-03-6
|
lazabemide
|
NCCNC(=O)c1ccc(Cl)cn1
| 0.044484
| null | null |
SCB-12211348
|
JZXRLKWWVNUZRB-UHFFFAOYSA-N
|
lazabemide
| 71,307
|
NCCNC(=O)c1ccc(Cl)cn1
|
c1ccncc1
| 199.05124
| 0.4235
| 68.01
| true
| false
| false
|
BRD-K56807945-001-01-2
|
FG-2216
|
OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
| 0.044176
| null | null |
SCB-94735129
|
OUQVKRKGTAUJQA-UHFFFAOYSA-N
|
fg-2216
| 6,914,666
|
O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
|
c1ccc2cnccc2c1
| 280.025084
| 1.4082
| 99.52
| true
| false
| false
|
BRD-K91315211-300-05-7
|
betahistine
|
CNCCc1ccccn1
| 0.043923
| null | null |
SCB-58555326
|
UUQMNUMQCIQDMZ-UHFFFAOYSA-N
|
betahistine
| 2,366
|
CNCCc1ccccn1
|
c1ccncc1
| 136.100048
| 0.8435
| 24.92
| true
| false
| false
|
BRD-K13843533-001-01-7
|
amrubicin
|
CC(=O)[C@@]1(N)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)c2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c2C1
| 0.04383
| null | null |
SCB-10118666
|
VJZITPJGSQKZMX-XDPRQOKASA-N
|
amrubicin
| 3,035,016
|
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
|
O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CCCCO1
| 483.152931
| 0.6318
| 176.61
| true
| false
| false
|
BRD-K84214706-001-05-7
|
7-chlorokynurenic-acid
|
OC(=O)c1cc(O)c2ccc(Cl)cc2n1
| 0.043728
| null | null |
SCB-37015987
|
UAWVRVFHMOSAPU-UHFFFAOYSA-N
|
7-chlorokynurenic acid
| 1,884
|
O=C(O)c1cc(O)c2ccc(Cl)cc2n1
|
c1ccc2ncccc2c1
| 223.003621
| 2.292
| 70.42
| true
| false
| false
|
BRD-K50135270-300-02-3
|
GBR-12935
|
C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
| 0.043692
| null | null |
SCB-92618621
|
RAQPOZGWANIDQT-UHFFFAOYSA-N
|
1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
| 3,456
|
c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
|
c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
| 414.267114
| 5.043
| 15.71
| true
| false
| false
|
BRD-K12483104-001-01-2
|
VU10010
|
Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc1ccc(Cl)cc1
| 0.043666
| null | null |
SCB-88325683
|
FPRULFHDSFKYBV-UHFFFAOYSA-N
|
3-amino-n-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
| 714,286
|
Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1
|
O=C(NCc1ccccc1)c1cc2cccnc2s1
| 345.070261
| 4.07874
| 68.01
| true
| false
| false
|
BRD-K61795638-300-01-0
|
LDN-209929
|
COc1ccc2nc3ccc(Cl)cc3c(SCCCN)c2c1
| 0.04323
| null | null |
SCB-40919593
|
XMMAOXMYUGQGJD-UHFFFAOYSA-N
|
3-(2-chloro-7-methoxyacridin-9-yl)sulfanylpropan-1-amine
| 46,871,867
|
COc1ccc2nc3ccc(Cl)cc3c(SCCCN)c2c1
|
c1ccc2nc3ccccc3cc2c1
| 332.075012
| 4.4909
| 48.14
| true
| false
| false
|
BRD-K25837718-001-03-8
|
josamycin
|
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O
| 0.043218
| null | null |
SCB-16109312
|
UKNSBNVKSFTZOJ-XRUKWLHHSA-N
|
glytoucan:g19792tj
| 23,581,794
|
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
|
O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCCC/C=C/C=C/CCO1
| 827.466721
| 3.0134
| 206.05
| true
| false
| false
|
BRD-K01673854-001-02-1
|
KH-CB19
|
CCOC(=O)c1c(\C(=C/N)C#N)c2ccc(Cl)c(Cl)c2n1C
| 0.043132
| null | null |
SCB-13381775
|
CXJCGSPAPOTTSF-UHFFFAOYSA-N
|
ethyl 3-[(1e)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1h-indole-2-carboxylate
| 73,265,342
|
CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
|
c1ccc2[nH]ccc2c1
| 337.038482
| 3.48498
| 81.04
| true
| false
| false
|
BRD-K32830106-003-20-4
|
guanfacine
|
NC(=N)NC(=O)Cc1c(Cl)cccc1Cl
| 0.043128
| null | null |
SCB-98214117
|
INJOMKTZOLKMBF-UHFFFAOYSA-N
|
guanfacine
| 3,519
|
N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
|
c1ccccc1
| 245.012267
| 1.54557
| 78.97
| true
| false
| false
|
BRD-K89272762-001-12-7
|
NPPB
|
OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+]([O-])=O
| 0.042979
| null | null |
SCB-34644179
|
WBSMIPAMAXNXFS-UHFFFAOYSA-N
|
nppb
| 4,549
|
O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1
|
c1ccc(CCCNc2ccccc2)cc1
| 300.111007
| 3.3377
| 92.47
| true
| false
| false
|
BRD-K89000287-001-01-1
|
BTB1
|
[O-][N+](=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1
| 0.042883
| null | null |
SCB-92524723
|
VZDUQPHKUBZMLW-UHFFFAOYSA-N
|
1-benzenesulfonyl-4-chloro-2-nitro-benzene
| 291,461
|
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccccc1
|
O=S(=O)(c1ccccc1)c1ccccc1
| 296.986256
| 3.081
| 77.28
| true
| false
| false
|
BRD-K78513633-001-14-0
|
lonidamine
|
OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
| 0.042389
| null | null |
SCB-51496878
|
WDRYRZXSPDWGEB-UHFFFAOYSA-N
|
lonidamine
| 39,562
|
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
|
c1ccc(Cn2ncc3ccccc32)cc1
| 320.011933
| 4.0896
| 55.12
| true
| false
| false
|
BRD-K68822425-001-01-6
|
midecamycin
|
CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C
| 0.041992
| null | null |
SCB-83989710
|
DMUAPQTXSSNEDD-LDWAKBATSA-N
|
[(4r,5s,6s,7r,9r,10r,16r)-6-[(2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-[(2s,4r,5s,6s)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
| 443,948
|
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
|
O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCCC/C=C/C=C/CCO1
| 813.45107
| 2.7674
| 206.05
| true
| false
| false
|
BRD-K33610132-001-02-9
|
rociletinib
|
COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
| 0.041805
| null | null |
SCB-37466214
|
HUFOZJXAKZVRNJ-UHFFFAOYSA-N
|
rociletinib
| 57,335,384
|
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
|
c1ccc(Nc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
| 555.220572
| 4.7842
| 111.72
| true
| false
| false
|
BRD-A90551241-001-10-8
|
lornoxicam
|
CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O
| 0.04173
| null | null |
SCB-53783824
|
QOFQTBTZCJVITI-UHFFFAOYSA-N
|
6-chloro-2-methyl-1,1,4-trioxo-n-pyridin-2-yl-3h-thieno[2,3-e]thiazine-3-carboxamide
| 17,756,939
|
CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O
|
O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccsc2C1=O
| 370.980125
| 1.6206
| 96.44
| true
| false
| false
|
BRD-K16546375-001-01-4
|
bicyclol
|
COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO
| 0.041658
| null | null |
SCB-26002344
|
KXMTXZACPVCDMH-UHFFFAOYSA-N
|
bicyclol
| 9,821,754
|
COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2
|
c1cc2c(c(-c3cccc4c3OCO4)c1)OCO2
| 390.095082
| 2.1071
| 101.91
| true
| false
| false
|
BRD-A01907367-001-01-7
|
FK-33-824
|
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCS(C)=O
| 0.041644
| null | null |
SCB-54467583
|
HYZHONGSQNXMPH-WFZMTUIASA-N
|
h-tyr-ala-gly-n(me)phe-met(o)-ol
| 16,760,007
|
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCS(C)=O
|
O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCCc1ccccc1
| 603.27267
| -0.8017
| 191.16
| true
| false
| false
|
BRD-A94323479-001-02-8
|
ki16198
|
COC(=O)CCSCc1ccc(cc1)-c1onc(C)c1NC(=O)OC(C)c1ccccc1Cl
| 0.041617
| null | null |
SCB-32270614
|
HHVJBROTJWPHHX-UHFFFAOYSA-N
|
3-(4-(4-((1-(2-chlorophenyl)ethoxy)carbonylamino)-3-methyl-5-isoxazolyl)benzylsulfanyl)propanoic acid methyl ester
| 9,913,405
|
COC(=O)CCSCc1ccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1
|
O=C(Nc1cnoc1-c1ccccc1)OCc1ccccc1
| 488.117271
| 6.40942
| 90.66
| true
| false
| false
|
BRD-K27898013-001-01-4
|
fluphenazine-decanoate
|
CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
| 0.041356
| null | null |
SCB-54366721
|
VIQCGTZFEYDQMR-UHFFFAOYSA-N
|
fluphenazine decanoate
| 3,388
|
CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
|
c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1
| 591.310633
| 7.9997
| 36.02
| true
| false
| false
|
BRD-K88153212-001-01-9
|
myristyl-nicotinate
|
CCCCCCCCCCCCCCOC(=O)c1cccnc1
| 0.041142
| null | null |
SCB-76943251
|
TVGLGJWCZSCAEM-UHFFFAOYSA-N
|
myristyl nicotinate
| 531,641
|
CCCCCCCCCCCCCCOC(=O)c1cccnc1
|
c1ccncc1
| 319.251129
| 5.9395
| 39.19
| true
| false
| false
|
BRD-K50417881-003-17-4
|
eticlopride
|
CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
| 0.040769
| null | null |
SCB-10917141
|
AADCDMQTJNYOSS-LBPRGKRZSA-N
|
eticlopride
| 57,267
|
CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
|
O=C(NC[C@@H]1CCCN1)c1ccccc1
| 340.15537
| 2.8307
| 61.8
| true
| false
| false
|
BRD-K83963101-001-06-9
|
MLN-8054
|
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1
| 0.04074
| null | null |
SCB-32009330
|
HHFBDROWDBDFBR-UHFFFAOYSA-N
|
mln8054
| 11,712,649
|
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
|
c1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2)=NC3)cc1
| 476.08516
| 5.868
| 87.47
| true
| false
| false
|
BRD-M78068755-001-01-2
|
miriplatin
|
[Pt++].NC1CCCCC1N.CCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCC(O)=O
| 0.040727
| null | null |
SCB-17627046
|
BGIHRZPJIYJKAZ-UHFFFAOYSA-N
|
cyclohexane-1,2-diamine;platinum(2+);bis(tetradecanoic acid)
| 72,466,506
|
CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.NC1CCCCC1N.[Pt+2]
|
C1CCCCC1
| 765.497253
| 9.7567
| 126.64
| true
| false
| false
|
BRD-A01307728-001-01-4
|
AMG-487-(+/-)
|
CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)C(C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
| 0.040709
| null | null |
SCB-46749552
|
WQTKNBPCJKRYPA-UHFFFAOYSA-N
|
n-1-[(3-4(-ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-n-(3-pyridinylmethyl)-4-(trifluoromethoxy)benzeneacetamide
| 10,282,265
|
CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
|
O=C(Cc1ccccc1)N(Cc1cccnc1)Cc1nc2ncccc2c(=O)n1-c1ccccc1
| 603.209339
| 5.8055
| 99.44
| true
| false
| false
|
BRD-K90239174-001-01-8
|
AMG-487
|
CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
| 0.040593
| null | null |
SCB-10659506
|
WQTKNBPCJKRYPA-OAQYLSRUSA-N
|
amg-487
| 24,957,182
|
CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
|
O=C(Cc1ccccc1)N(Cc1cccnc1)Cc1nc2ncccc2c(=O)n1-c1ccccc1
| 603.209339
| 5.8055
| 99.44
| true
| false
| false
|
BRD-K98572433-001-02-9
|
AZD8931
|
CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
| 0.040532
| null | null |
SCB-42921624
|
DFJSJLGUIXFDJP-UHFFFAOYSA-N
|
sapitinib
| 11,488,320
|
CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
|
c1ccc(Nc2ncnc3ccc(OC4CCNCC4)cc23)cc1
| 473.162996
| 3.7637
| 88.61
| true
| false
| false
|
BRD-K84075000-001-05-5
|
2-Chloropyrazine
|
Clc1cnccn1
| 0.040316
| null | null |
SCB-87578526
|
GELVZYOEQVJIRR-UHFFFAOYSA-N
|
chloropyrazine
| 73,277
|
Clc1cnccn1
|
c1cnccn1
| 113.998476
| 1.13
| 25.78
| true
| false
| false
|
BRD-K91336023-003-01-0
|
mesulergine
|
CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1
| 0.04013
| null | null |
SCB-63894147
|
JLVHTNZNKOSCNB-YSVLISHTSA-N
|
mesulergine
| 68,848
|
CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
|
c1cc2c3c(c[nH]c3c1)C[C@H]1NCCC[C@H]21
| 362.177647
| 1.2867
| 57.58
| true
| false
| false
|
BRD-A47494775-003-11-3
|
dipivefrine
|
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
| 0.039909
| null | null |
SCB-22763113
|
OCUJLLGVOUDECM-UHFFFAOYSA-N
|
dipivefrin
| 3,105
|
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
|
c1ccccc1
| 351.204573
| 2.8424
| 84.86
| true
| false
| false
|
BRD-K85178109-001-02-3
|
fostamatinib
|
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(COP(O)(O)=O)c4n3)n2)cc(OC)c1OC
| 0.039907
| null | null |
SCB-52441486
|
GKDRMWXFWHEQQT-UHFFFAOYSA-N
|
fostamatinib
| 11,671,467
|
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
|
O=C1COc2ccc(Nc3ccnc(Nc4ccccc4)n3)nc2N1
| 580.148291
| 3.0945
| 186.72
| true
| false
| false
|
BRD-K88025533-003-03-3
|
fingolimod
|
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
| 0.039811
| null | null |
SCB-76554190
|
KKGQTZUTZRNORY-UHFFFAOYSA-N
|
fingolimod
| 107,970
|
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
|
c1ccccc1
| 307.251129
| 3.2043
| 66.48
| true
| false
| false
|
BRD-K75295174-001-05-0
|
alisertib
|
COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
| 0.039494
| null | null |
SCB-75834294
|
ZLHFILGSQDJULK-UHFFFAOYSA-N
|
alisertib
| 24,771,867
|
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
|
c1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2)=NC3)cc1
| 518.115711
| 5.7461
| 105.93
| true
| false
| false
|
BRD-K51199656-003-01-4
|
fluoromethylcholine
|
C[N+](C)(CF)CCO
| 0.03922
| null | null |
SCB-19758894
|
PBVFROWIWWGIFK-UHFFFAOYSA-N
|
fluorocholine
| 404,592
|
C[N+](C)(CF)CCO
| null | 122.097569
| -0.0179
| 20.23
| true
| false
| false
|
BRD-K09397065-003-06-1
|
SR-57227A
|
NC1CCN(CC1)c1cccc(Cl)n1
| 0.039127
| null | null |
SCB-41479414
|
WPVVMKYQOMJPIN-UHFFFAOYSA-N
|
1-(6-chloro-2-pyridinyl)-4-piperidinamine
| 131,747
|
NC1CCN(c2cccc(Cl)n2)CC1
|
c1ccc(N2CCCCC2)nc1
| 211.087625
| 1.6625
| 42.15
| true
| false
| false
|
BRD-K52396582-001-06-7
|
CF102
|
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
| 0.038926
| null | null |
SCB-22568165
|
IPSYPUKKXMNCNQ-PFHKOEEOSA-N
|
namodenoson
| 3,035,850
|
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
|
c1ccc(CNc2ncnc3c2ncn3[C@H]2CCCO2)cc1
| 544.012279
| 1.0616
| 134.42
| true
| false
| false
|
BRD-K42066335-001-01-0
|
lorediplon
|
CN(C(C)=O)c1cc(ccc1F)-c1ccnc2c(cnn12)C(=O)c1cccs1
| 0.038896
| null | null |
SCB-87792521
|
NQPOCLFSADOXBR-UHFFFAOYSA-N
|
lorediplon
| 12,004,146
|
CC(=O)N(C)c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F
|
O=C(c1cccs1)c1cnn2c(-c3ccccc3)ccnc12
| 394.089975
| 3.8106
| 67.57
| true
| false
| false
|
BRD-K28059174-334-01-2
|
INCB-003284
|
COc1ccc(cn1)C1(O)CCC(CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
| 0.03889
| null | null |
SCB-95870646
|
NXZNYBUBXWWKCP-JMOWIOHXSA-N
|
benzamide, n-(2-(((3r)-1-(trans-4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl)-3-pyrrolidinyl)amino)-2-oxoethyl)-3-(trifluoromethyl)-
| 11,527,661
|
COc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
|
O=C(CNC(=O)c1ccccc1)N[C@@H]1CCN(C2CCC(c3cccnc3)CC2)C1
| 520.22974
| 2.8597
| 103.79
| true
| false
| false
|
BRD-K45909031-001-01-5
|
WZ4003
|
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N3CCN(C)CC3)ncc2Cl)c1
| 0.038718
| null | null |
SCB-11010286
|
SDGJBAUIGHSMRI-UHFFFAOYSA-N
|
n-(3-((5-chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)propanamide
| 72,200,024
|
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
|
c1ccc(Oc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
| 496.198966
| 4.7748
| 91.85
| true
| false
| false
|
BRD-K20958582-001-01-4
|
TH-302
|
Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+]([O-])=O
| 0.038508
| null | null |
SCB-10095882
|
UGJWRPJDTDGERK-UHFFFAOYSA-N
|
evofosfamide
| 11,984,561
|
Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
|
c1c[nH]cn1
| 446.930665
| 1.922
| 111.32
| true
| false
| false
|
BRD-K67628093-001-01-9
|
INCB-3284
|
COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
| 0.038275
| null | null |
SCB-93661155
|
NXZNYBUBXWWKCP-DNRQZRRGSA-N
| null | null |
COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
|
O=C(CNC(=O)c1ccccc1)N[C@@H]1CCN(C2CCC(c3cccnc3)CC2)C1
| 520.22974
| 2.8597
| 103.79
| true
| false
| false
|
BRD-K50010139-001-01-5
|
poziotinib
|
COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(CC1)C(=O)C=C
| 0.038267
| null | null |
SCB-39707570
|
LPFWVDIFUFFKJU-UHFFFAOYSA-N
|
poziotinib
| 25,127,713
|
C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
|
c1ccc(Nc2ncnc3ccc(OC4CCNCC4)cc23)cc1
| 490.097474
| 5.3837
| 76.58
| true
| false
| false
|
BRD-K69650333-003-14-0
|
idarubicin
|
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O
| 0.037813
| null | null |
SCB-32786049
|
XDXDZDZNSLXDNA-TZNDIEGXSA-N
|
idarubicin
| 42,890
|
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
|
O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CCCCO1
| 497.168581
| 1.0203
| 176.61
| true
| false
| false
|
BRD-K06817181-001-02-3
|
1,2,3,4,5,6-hexabromocyclohexane
|
BrC1C(Br)C(Br)C(Br)C(Br)C1Br
| 0.03764
| null | null |
SCB-23655894
|
QFQZKISCBJKVHI-UHFFFAOYSA-N
|
1,2,3,4,5,6-hexabromocyclohexane
| 74,603
|
BrC1C(Br)C(Br)C(Br)C(Br)C1Br
|
C1CCCCC1
| 551.556973
| 4.581
| 0
| true
| false
| false
|
BRD-K30764557-001-01-5
|
miocamycin
|
CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(C)=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C
| 0.037611
| null | null |
SCB-39212813
|
GQNZGCARKRHPOH-UEZYHSOPSA-N
|
[(4r,5s,6s,7r,9r,10r,16r)-10-acetyloxy-6-[(2s,3r,4r,5s,6r)-5-[(2s,4r,5s,6s)-4-acetyloxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
| 41,653
|
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
|
O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCCC/C=C/C=C/CCO1
| 897.4722
| 3.909
| 218.19
| true
| false
| false
|
BRD-K50140147-001-10-1
|
NVP-TAE684
|
COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
| 0.037506
| null | null |
SCB-48352143
|
QQWUGDVOUVUTOY-UHFFFAOYSA-N
|
5-chloro-n2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-n4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine
| 16,038,120
|
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
|
c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1
| 613.260187
| 5.0241
| 102.93
| true
| false
| false
|
BRD-K86435560-001-01-0
|
perchlozone
|
NC(=S)NN=Cc1ccncc1
| 0.037277
| null | null |
SCB-72477116
|
QTSJJDIDTYFLFC-UHFFFAOYSA-N
|
[(pyridin-4-ylmethylidene)amino]thiourea
| 1,655,860
|
NC(=S)NN=Cc1ccncc1
|
c1ccncc1
| 180.046967
| 0.2487
| 63.3
| true
| false
| false
|
BRD-K30519779-001-03-1
|
homoquinolinic-acid
|
OC(=O)Cc1cccnc1C(O)=O
| 0.037195
| null | null |
SCB-53370088
|
HQPMJFFEXJELOQ-UHFFFAOYSA-N
|
2-carboxy-3-pyridineacetic acid
| 3,080,554
|
O=C(O)Cc1cccnc1C(=O)O
|
c1ccncc1
| 181.037508
| 0.4069
| 87.49
| true
| false
| false
|
BRD-K82983861-001-06-8
|
GW-0742
|
Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
| 0.037157
| null | null |
SCB-43952499
|
HWVNEWGKWRGSRK-UHFFFAOYSA-N
|
gw-0742
| 9,934,458
|
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
|
c1ccc(SCc2cnc(-c3ccccc3)s2)cc1
| 471.058598
| 6.34054
| 59.42
| true
| false
| false
|
BRD-A29854054-236-12-6
|
lorglumide
|
CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1
| 0.037146
| null | null |
SCB-23892381
|
IEKOTSCYBBDIJC-UHFFFAOYSA-N
|
lorglumide
| 3,960
|
CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
|
c1ccccc1
| 458.173913
| 5.1656
| 86.71
| true
| false
| false
|
BRD-K43419711-001-01-4
|
Wy-16922
|
CCOC(=O)C(=O)Nc1cccc(OC)c1C(N)=O
| 0.036972
| null | null |
SCB-27764477
|
GGLRYZACPLNCKB-UHFFFAOYSA-N
|
wy 16,922
| 198,325
|
CCOC(=O)C(=O)Nc1cccc(OC)c1C(N)=O
|
c1ccccc1
| 266.090272
| 0.2957
| 107.72
| true
| false
| false
|
BRD-A60217728-001-11-2
|
iohexol
|
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
| 0.036876
| null | null |
SCB-86802338
|
NTHXOOBQLCIOLC-UHFFFAOYSA-N
|
iohexol
| 3,730
|
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
|
c1ccccc1
| 820.880323
| -1.6275
| 199.89
| true
| false
| false
|
BRD-K72420232-001-12-3
|
WZ-4002
|
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
| 0.036677
| null | null |
SCB-10743443
|
ITTRLTNMFYIYPA-UHFFFAOYSA-N
|
wz-4002
| 44,607,530
|
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
|
c1ccc(Oc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
| 494.183316
| 4.5508
| 91.85
| true
| false
| false
|
BRD-K05677083-001-05-4
|
PACOCF3
|
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
| 0.036537
| null | null |
SCB-26285248
|
MAHYXYTYTLCTQD-UHFFFAOYSA-N
|
2-heptadecanone, 1,1,1-trifluoro-
| 4,670
|
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
| null | 308.2327
| 6.5991
| 17.07
| true
| false
| false
|
BRD-K52284881-236-02-4
|
chiniofon
|
Oc1c(I)cc(c2cccnc12)S(O)(=O)=O
| 0.036493
| null | null |
SCB-37015195
|
ZBJWWKFMHOAPNS-UHFFFAOYSA-N
|
8-hydroxy-7-iodoquinolin-1-ium-5-sulfonate
| 1,550,821
|
O=S(=O)(O)c1cc(I)c(O)c2ncccc12
|
c1ccc2ncccc2c1
| 350.906227
| 1.7917
| 87.49
| true
| false
| false
|
BRD-A70514680-003-11-2
|
articaine
|
CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
| 0.036439
| null | null |
SCB-26700034
|
QTGIAADRBBLJGA-UHFFFAOYSA-N
|
articaine
| 32,170
|
CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
|
c1ccsc1
| 284.119464
| 2.16972
| 67.43
| true
| false
| false
|
BRD-K87512222-019-01-7
|
taltobulin
|
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)\C=C(/C)C(O)=O)C(C)(C)C)C(C)(C)c1ccccc1
| 0.036436
| null | null |
SCB-43755836
|
CNTMOLDWXSVYKD-YPAWHYETSA-N
|
(4s)-4-[[(2s)-3,3-dimethyl-2-[[(2s)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
| 69,021,883
|
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
|
c1ccccc1
| 473.325357
| 3.597
| 98.74
| true
| false
| false
|
BRD-A13078313-304-07-3
|
carbenicillin
|
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O
| 0.036423
| null | null |
SCB-95143248
|
FPPNZSSZRUTDAP-UWFZAAFLSA-N
|
carbenicillin
| 20,824
|
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
| 378.088557
| 0.4865
| 124.01
| true
| false
| false
|
BRD-K28761384-300-01-0
|
zuclopenthixol
|
OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(Cl)cc23)CC1
| 0.036079
| null | null |
SCB-74759163
|
WFPIAZLQTJBIFN-UHFFFAOYSA-N
|
clopenthixol
| 12,454
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
|
C(CCN1CCNCC1)=C1c2ccccc2Sc2ccccc21
| 400.137612
| 4.2363
| 26.71
| true
| false
| false
|
BRD-K28428262-001-04-1
|
brivanib
|
C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
| 0.036049
| null | null |
SCB-28237401
|
WCWUXEGQKLTGDX-LLVKDONJSA-N
|
brivanib
| 11,234,052
|
Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
|
c1cc2c(Oc3ccc4[nH]ccc4c3)ncnn2c1
| 370.144119
| 3.51844
| 84.67
| true
| false
| false
|
BRD-K56334280-001-05-1
|
amonafide
|
CN(C)CCN1C(=O)c2cccc3cc(N)cc(C1=O)c23
| 0.035993
| null | null |
SCB-41633670
|
UPALIKSFLSVKIS-UHFFFAOYSA-N
|
amonafide
| 50,515
|
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
|
O=C1NC(=O)c2cccc3cccc1c23
| 283.132077
| 1.5796
| 66.64
| true
| false
| false
|
BRD-K34843150-001-01-4
|
ACT-132577
|
NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
| 0.035881
| null | null |
SCB-11522527
|
DKULOVKANLVDEA-UHFFFAOYSA-N
|
aprocitentan
| 25,099,191
|
NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
|
c1ccc(-c2cncnc2OCCOc2ncccn2)cc1
| 543.916398
| 2.5318
| 142.21
| true
| false
| false
|
BRD-A79769222-001-01-3
|
norfluoxetine
|
NCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
| 0.035856
| null | null |
SCB-84529674
|
WIQRCHMSJFFONW-UHFFFAOYSA-N
|
norfluoxetine
| 4,541
|
NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
|
c1ccc(COc2ccccc2)cc1
| 295.118399
| 4.1743
| 35.25
| true
| false
| false
|
BRD-K62304154-001-04-2
|
deforolimus
|
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(C)(C)=O
| 0.035758
| null | null |
SCB-94359121
|
BUROJSBIWGDYCN-DHGBBOBXSA-N
|
(1r,9s,12s,15r,18r,19r,21r,23s,30s,32s,35r)-12-[(2r)-1-[(1s,3r,4r)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
| 123,533,033
|
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
|
O=C1CCC=CCC(=O)C[C@@H](CCC2CCCCC2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C2CCC[C@@H](CC/C=C/C=C/C=C/CCC1)O2
| 989.562943
| 7.7426
| 201.5
| true
| false
| false
|
BRD-A37752546-001-01-9
|
1E-1-(2-hydroxy-5-methylphenyl)-1-dodecanone oxime
|
CCCCCCCCCCCC([N+][O-])c1cc(C)ccc1O
| 0.03547
| null | null |
SCB-11156847
|
NFONIVRMILHYLH-UHFFFAOYSA-N
|
4-methyl-2-(1-nitrosododecyl)phenol
| 54,108,714
|
CCCCCCCCCCCC([N+][O-])c1cc(C)ccc1O
|
c1ccccc1
| 305.235479
| 5.76482
| 57.39
| true
| false
| false
|
BRD-A57798112-001-03-7
|
PD-318088
|
OCC(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F
| 0.035282
| null | null |
SCB-29539155
|
XXSSGBYXSKOLAM-UHFFFAOYSA-N
|
pd318088
| 10,231,331
|
O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F
|
c1ccc(Nc2ccccc2)cc1
| 559.905552
| 3.2292
| 90.82
| true
| false
| false
|
BRD-K24548560-342-02-1
|
evans-blue
|
Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(c(C)c1)\N=N\c1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O
| 0.03526
| null | null |
SCB-31776944
|
COXVTLYNGOIATD-UHFFFAOYSA-N
|
1-amino-7-[[4-[4-[[8-amino-1-hydroxy-7-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)-5-sulfonatonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-4-(hydroxy-oxo-oxoniumylidene-lambda6-sulfanyl)naphthalene-2-sulfonate
| 3,766,408
|
Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
|
c1ccc2cc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc6ccccc6c5)cc4)cc3)ccc2c1
| 872.054634
| 6.67004
| 359.42
| true
| false
| false
|
BRD-A70407468-001-02-0
|
PSB-36
|
CCCCn1c(=O)n(CCCO)c2nc([nH]c2c1=O)C12CC3CC1CC(C2)C3
| 0.035048
| null | null |
SCB-33422758
|
CIBIXJYFYPFMTN-UHFFFAOYSA-N
|
psb 36
| 11,689,583
|
CCCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCCO)c1=O
|
O=c1[nH]c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2[nH]1
| 386.231791
| 2.1465
| 92.91
| true
| false
| false
|
BRD-K11927976-050-03-7
|
ER-27319
|
Cc1ccc2c(c1C)n(CCCN)c1ccccc1c2=O
| 0.034864
| null | null |
SCB-45472177
|
CFPDEQBPNROZDC-UHFFFAOYSA-N
|
er-27319 free base
| 9,799,509
|
Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C
|
O=c1c2ccccc2[nH]c2ccccc12
| 280.157563
| 3.12034
| 48.02
| true
| false
| false
|
BRD-A25569250-001-03-3
|
KI-16425
|
CC(OC(=O)Nc1c(C)noc1-c1ccc(CSCCC(O)=O)cc1)c1ccccc1Cl
| 0.034839
| null | null |
SCB-61496332
|
LLIFMNUXGDHTRO-UHFFFAOYSA-N
|
3-(((4-(4-(((1-(2-chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
| 10,367,662
|
Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
|
O=C(Nc1cnoc1-c1ccccc1)OCc1ccccc1
| 474.101621
| 6.32102
| 101.66
| true
| false
| false
|
BRD-K61734568-003-02-1
|
2,3-DCPE
|
OCCNCCCOc1cccc(Cl)c1Cl
| 0.034838
| null | null |
SCB-12771261
|
QVEIRCZEBQRCTR-UHFFFAOYSA-N
|
2-((3-(2,3-dichlorophenoxy)propyl)amino)ethanol
| 2,250,975
|
OCCNCCCOc1cccc(Cl)c1Cl
|
c1ccccc1
| 263.047984
| 2.3442
| 41.49
| true
| false
| false
|
BRD-K63835048-001-01-0
|
cefathiamidine
|
CC(C)N\C(SCC(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)=N/C(C)C
| 0.034769
| null | null |
SCB-10049220
|
JYXACOFERDBGGQ-RHSMWYFYSA-N
|
(6r,7r)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(propan-2-ylamino)-propan-2-ylazaniumylidenemethyl]sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
| 29,934,984
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@H]2SC1
|
O=C1C[C@H]2SCC=CN12
| 472.145027
| 0.7837
| 137.4
| true
| false
| false
|
BRD-A72075775-001-11-2
|
iopromide
|
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
| 0.034511
| null | null |
SCB-75405577
|
DGAIEPBNLOQYER-UHFFFAOYSA-N
|
iopromide
| 3,736
|
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
|
c1ccccc1
| 790.869759
| -0.4065
| 168.66
| true
| false
| false
|
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