dosed_ingredient
bool
2 classes
indication_class
stringclasses
10 values
molecule_chembl_id
stringclasses
26 values
molecule_type
stringclasses
1 value
oral
bool
2 classes
pref_name
stringclasses
26 values
therapeutic_flag
bool
1 class
usan_stem
stringclasses
17 values
usan_stem_definition
stringclasses
18 values
usan_year
float64
1.96k
2.02k
withdrawn_flag
bool
1 class
smiles
stringclasses
26 values
inchikey
stringclasses
26 values
slices
stringclasses
26 values
morphing
stringclasses
26 values
motif
stringclasses
26 values
scaffold
stringclasses
26 values
superstructure
stringclasses
26 values
false
Enzyme Inhibitor (angiotensin-converting)
CHEMBL431
Small molecule
true
SPIRAPRIL
true
-pril
antihypertensives (ACE inhibitors)
1,987
false
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
HRWCVUIFMSZDJS-SZMVWBNQSA-N
['[7*]c1ccccc1', '[8*]CC[C@H](N[C@@H](C)C([19*])=O)C(=O)OCC', '[17*]N1CC2(C[C@H]1C(=O)O)SCCS2']
[7*]c1ccccc1.[17*]N1CC2(C[C@H]1C(=O)O)SCCS2
[17*]N1CC2(C[C@H]1C(=O)O)SCCS2
[1*][C@H](CCc1ccccc1)N[C@@H]([2*])C(=O)N1CC2(C[C@H]1[3*])SCCS2
O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS2
true
null
CHEMBL175691
Small molecule
true
RILPIVIRINE
true
-vir-
antivirals: non-nucleoside reverse transcriptase inhibitors, not benzoxazinone derivatives
2,009
false
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
YIBOMRUWOWDFLG-ONEGZZNKSA-N
['[12*]c1c(C)cc(/C=C/C#N)cc1C', '[11*]Nc1ccnc(N[19*])n1', '[18*]c1ccc(C#N)cc1']
[12*]c1c(C)cc(/C=C/C#N)cc1C.[18*]c1ccc(C#N)cc1
[12*]c1c(C)cc(/C=C/C#N)cc1C
[1*]c1cc([2*])cc([3*])c1Nc1ccnc(Nc2ccc([4*])cc2)n1
c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1
true
Antihypertensive; Diuretic
CHEMBL61593
Small molecule
true
CYCLOTHIAZIDE
true
-thiazide
diuretics (thiazide derivatives)
1,963
false
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
BOCUKUHCLICSIY-UHFFFAOYSA-N
['[13*]C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1', None, '[12*]C1CC2C=CC1C2']
[13*]C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.[12*]C1CC2C=CC1C2
[13*]C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
[1*]c1cc2c(cc1[2*])NC(C1CC3C=CC1C3)NS2(=O)=O
O=S1(=O)NC(C2CC3C=CC2C3)Nc2ccccc21
false
null
CHEMBL1496
Small molecule
true
ROSUVASTATIN
true
-stat-
enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)
2,000
false
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
BPRHUIZQVSMCRT-VEUZHWNKSA-N
['[14*]c1nc(N(C)S(C)(=O)=O)nc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O', None, '[13*]c1ccc(F)cc1']
[14*]c1nc(N(C)S(C)(=O)=O)nc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[13*]c1ccc(F)cc1
[14*]c1nc(N(C)S(C)(=O)=O)nc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
[1*]c1nc([2*])nc(-c2ccc([3*])cc2)c1[4*]
c1ccc(-c2ccncn2)cc1
true
null
CHEMBL515408
Small molecule
true
MARIBAVIR
true
-vir
antivirals
1,998
false
CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
KJFBVJALEQWJBS-XUXIUFHCSA-N
['[15*]n1c(NC(C)C)nc2cc(Cl)c(Cl)cc21', None, '[14*][C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O']
[15*]n1c(NC(C)C)nc2cc(Cl)c(Cl)cc21.[14*][C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
[14*][C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
[1*]c1nc2cc([2*])c([3*])cc2n1[C@H]1O[C@@H]([4*])[C@H]([5*])[C@@H]1[6*]
c1ccc2c(c1)ncn2[C@@H]1CCCO1
true
null
CHEMBL431770
Small molecule
true
ISTRADEFYLLINE
true
-fylline
theophylline derivatives
2,003
false
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
IQVRBWUUXZMOPW-PKNBQFBNSA-N
['[9*]c1nc2c(c(=O)n(CC)c(=O)n2CC)n1C', '[8*]/C=C/[11*]', '[10*]c1ccc(OC)c(OC)c1']
[9*]c1nc2c(c(=O)n(CC)c(=O)n2CC)n1C.[10*]c1ccc(OC)c(OC)c1
[9*]c1nc2c(c(=O)n(CC)c(=O)n2CC)n1C
[1*]n1c(=O)c2c(nc(/C=C/c3ccc([2*])c([3*])c3)n2[4*])n([5*])c1=O
O=c1[nH]c(=O)c2[nH]c(/C=C/c3ccccc3)nc2[nH]1
true
Inhibitor (platelet); Vasodilator; Antithrombotic
CHEMBL799
Small molecule
true
CILOSTAZOL
true
null
null
1,997
false
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
RRGUKTPIGVIEKM-UHFFFAOYSA-N
['[7*]c1ccc2c(c1)CCC(=O)N2', '[6*]OCCCCc1nnnn1[17*]', '[16*]C1CCCCC1']
[7*]c1ccc2c(c1)CCC(=O)N2.[16*]C1CCCCC1
[7*]c1ccc2c(c1)CCC(=O)N2
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
true
null
CHEMBL4297528
Small molecule
true
RISDIPLAM
true
-plam
survival motor neurin SMN1 and SMN2 splicing modulators
2,018
false
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1
ASKZRYGFUPSJPN-UHFFFAOYSA-N
['[6*]c1cc(C)c2nc(C)cn2n1', '[5*]c1cc(=O)n2cc([13*])ccc2n1', '[12*]N1CCNC2(CC2)C1']
[6*]c1cc(C)c2nc(C)cn2n1.[12*]N1CCNC2(CC2)C1
[6*]c1cc(C)c2nc(C)cn2n1
[1*]c1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc([2*])c2n1
O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn12
true
null
CHEMBL1289926
Small molecule
true
AXITINIB
true
-tinib
tyrosine kinase inhibitors
2,005
false
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
RITAVMQDGBJQJZ-FMIVXFBMSA-N
['[10*]c1ccccc1C(=O)NC', '[9*]Sc1ccc2c(/C=C/[18*])n[nH]c2c1', '[17*]c1ccccn1']
[10*]c1ccccc1C(=O)NC.[17*]c1ccccn1
[10*]c1ccccc1C(=O)NC
[1*]c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn1
true
null
CHEMBL3701238
Small molecule
true
FUTIBATINIB
true
-tinib
tyrosine kinase inhibitors
2,019
false
C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
KEIPNCCJPRMIAX-HNNXBMFYSA-N
['[8*][C@H]1CCN(C(=O)C=C)C1', '[7*]n1nc(C#C[13*])c2c(N)ncnc21', '[12*]c1cc(OC)cc(OC)c1']
[8*][C@H]1CCN(C(=O)C=C)C1.[12*]c1cc(OC)cc(OC)c1
[8*][C@H]1CCN(C(=O)C=C)C1
[1*]N1CC[C@H](n2nc(C#Cc3cc([2*])cc([3*])c3)c3c([4*])ncnc32)C1
C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc1
true
null
CHEMBL2105759
Small molecule
true
BARICITINIB
true
-tinib
tyrosine kinase inhibitors: tyrosine kinase inhibitors; janus kinase inhibitors
2,011
false
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
XUZMWHLSFXCVMG-UHFFFAOYSA-N
['[11*]C1(CC#N)CN(S(=O)(=O)CC)C1', '[7*]n1cc([14*])cn1', '[13*]c1ncnc2[nH]ccc12']
[11*]C1(CC#N)CN(S(=O)(=O)CC)C1.[13*]c1ncnc2[nH]ccc12
[11*]C1(CC#N)CN(S(=O)(=O)CC)C1
[1*]N1CC([2*])(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
c1nc(-c2cnn(C3CNC3)c2)c2cc[nH]c2n1
true
null
CHEMBL3039502
Small molecule
true
DUVELISIB
true
-lisib
phosphatidylinositol 3-kinase (PI3K) inhibitors
2,013
false
C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
SJVQHLPISAIATJ-ZDUSSCGKSA-N
['[2*]c1ncnc2nc[nH]c12', '[3*]N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1[24*]', '[23*]c1ccccc1']
[2*]c1ncnc2nc[nH]c12.[23*]c1ccccc1
[2*]c1ncnc2nc[nH]c12
[1*][C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc([2*])c2c(=O)n1-c1ccccc1
O=c1c2ccccc2cc(CNc2ncnc3nc[nH]c23)n1-c1ccccc1
true
Antihypertensive
CHEMBL813
Small molecule
true
EPROSARTAN
true
-sartan
angiotensin II receptor antagonists
1,994
false
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
OROAFUQRIXKEMV-LDADJPATSA-N
['[10*]c1cccs1', '[11*]C/C(=C\\c1cnc(CCCC)n1C[21*])C(=O)O', '[20*]c1ccc(C(=O)O)cc1']
[10*]c1cccs1.[20*]c1ccc(C(=O)O)cc1
[20*]c1ccc(C(=O)O)cc1
[1*]c1ncc(/C=C(/[2*])Cc2cccs2)n1Cc1ccc([3*])cc1
C(=C\c1cncn1Cc1ccccc1)\Cc1cccs1
false
Antibacterial (systemic)
CHEMBL1435
Small molecule
false
CEFAZOLIN
true
cef-
cephalosporins
1,972
false
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
MLYYVTUWGNIJIB-BXKDBHETSA-N
['[5*]c1nnc(C)s1', '[4*]SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C[20*])[C@H]2SC1', '[19*]n1cnnn1']
[5*]c1nnc(C)s1.[19*]n1cnnn1
[5*]c1nnc(C)s1
[1*]c1nnc(SCC2=C([2*])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C=C(CSc3nncs3)CS[C@H]12
true
null
CHEMBL2110588
Small molecule
true
ELIGLUSTAT
true
-stat
enzyme inhibitors: glucosyltransferase inhibitors
2,009
false
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
FJZZPCZKBUKGGU-AUSIDOKSSA-N
['[11*]N1CCCC1', '[12*]C[C@@H](NC(=O)CCCCCCC)[C@@H]([19*])O', '[17*]c1ccc2c(c1)OCCO2']
[11*]N1CCCC1.[17*]c1ccc2c(c1)OCCO2
[17*]c1ccc2c(c1)OCCO2
[1*][C@H](CN1CCCC1)[C@H]([2*])c1ccc2c(c1)OCCO2
c1cc2c(cc1CCCN1CCCC1)OCCO2
true
null
CHEMBL4585668
Small molecule
true
BELZUTIFAN
true
-ifan
hypoxia-inducible factor (HIF) inhibitors
2,020
false
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F
LOMMPXLFBTZENJ-ZACQAIPSSA-N
['[4*]S(C)(=O)=O', '[1*]c1ccc(Oc2cc([15*])cc(F)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F', '[14*]C#N']
[4*]S(C)(=O)=O.[14*]C#N
[4*]S(C)(=O)=O
[1*]c1ccc(Oc2cc([2*])cc([3*])c2)c2c1[C@H]([4*])[C@H]([5*])[C@@H]2[6*]
c1ccc(Oc2cccc3c2CCC3)cc1
false
Radioactive Agent,Thyroid Hormone
CHEMBL1544
Small molecule
true
LIOTHYRONINE
true
null
null
1,963
false
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
AUYYCJSJGJYCDS-LBPRGKRZSA-N
['[3*]C[C@H](N)C(=O)O', '[2*]c1cc(I)c(O[9*])c(I)c1', '[8*]c1ccc(O)c(I)c1']
[3*]C[C@H](N)C(=O)O.[8*]c1ccc(O)c(I)c1
[3*]C[C@H](N)C(=O)O
[1*]c1cc([2*])c(Oc2ccc([3*])c([4*])c2)c([5*])c1
c1ccc(Oc2ccccc2)cc1
true
Inhibitor (HMG-CoA reductase); Antihyperlipidemic
CHEMBL503
Small molecule
true
LOVASTATIN
true
-stat-
enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)
1,987
false
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
PCZOHLXUXFIOCF-BXMDZJJMSA-N
['[18*][C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C', '[17*]CC[20*]', '[19*][C@@H]1C[C@@H](O)CC(=O)O1']
[18*][C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C.[19*][C@@H]1C[C@@H](O)CC(=O)O1
[18*][C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
[1*][C@H]1C[C@@H]([2*])C=C2C=C[C@H]([3*])[C@H](CC[C@@H]3C[C@@H]([4*])CC(=O)O3)[C@H]21
O=C1CCC[C@@H](CC[C@H]2CC=CC3=CCCC[C@@H]32)O1
true
null
CHEMBL118
Small molecule
true
CELECOXIB
true
-coxib
cyclooxygenase-2 inhibitors
1,998
false
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
RZEKVGVHFLEQIL-UHFFFAOYSA-N
['[5*]c1ccc(C)cc1', '[4*]c1cc(C(F)(F)F)nn1[14*]', '[13*]c1ccc(S(N)(=O)=O)cc1']
[5*]c1ccc(C)cc1.[13*]c1ccc(S(N)(=O)=O)cc1
[13*]c1ccc(S(N)(=O)=O)cc1
[1*]c1ccc(-c2cc([2*])nn2-c2ccc([3*])cc2)cc1
c1ccc(-c2ccnn2-c2ccccc2)cc1
true
Antibacterial
CHEMBL1753
Small molecule
true
CLINDAMYCIN
true
-mycin
antibiotics (Streptomyces strain)
1,968
false
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
KDLRVYVGXIQJDK-AWPVFWJPSA-N
['[6*][C@@H]1C[C@@H](CCC)CN1C', '[5*]C(=O)N[C@@H]([10*])[C@H](C)Cl', '[9*][C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O']
[6*][C@@H]1C[C@@H](CCC)CN1C.[9*][C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
[9*][C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
[1*][C@@H]1C[C@@H](C(=O)N[C@H]([2*])[C@H]2O[C@H]([3*])[C@H]([4*])[C@@H]([5*])[C@H]2[6*])N([7*])C1
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
false
null
CHEMBL3301607
Small molecule
false
FILGOTINIB
true
-tinib
tyrosine kinase inhibitors
2,014
false
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
RIJLVEAXPNLDTC-UHFFFAOYSA-N
['[14*]N1CCS(=O)(=O)CC1', '[15*]Cc1ccc(-c2cccc3nc(NC([27*])=O)nn23)cc1', '[1*]C1CC1']
[14*]N1CCS(=O)(=O)CC1.[1*]C1CC1
[14*]N1CCS(=O)(=O)CC1
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
true
Antifungal
CHEMBL1306
Small molecule
false
TERCONAZOLE
true
-conazole
systemic antifungals (miconazole type)
1,980
false
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
BLSQLHNBWJLIBQ-OZXSUGGESA-N
['[7*]N1CCN(C(C)C)CC1', '[6*]c1ccc(OC[C@H]2CO[C@](C[18*])(c3ccc(Cl)cc3Cl)O2)cc1', '[17*]n1cncn1']
[7*]N1CCN(C(C)C)CC1.[17*]n1cncn1
[7*]N1CCN(C(C)C)CC1
[1*]N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc([2*])cc4[3*])O3)cc2)CC1
c1ccc([C@@]2(Cn3cncn3)OC[C@H](COc3ccc(N4CCNCC4)cc3)O2)cc1
true
null
CHEMBL1201752
Small molecule
false
IXABEPILONE
true
null
null
2,003
false
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
FABUFPQFXZVHFB-PVYNADRNSA-N
['[2*]c1csc(C)n1', '[3*]/C=C(/[9*])C', '[1*][C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1']
[2*]c1csc(C)n1.[1*][C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
[1*][C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
[1*]/C(=C\c1csc([2*])n1)[C@@H]1C[C@@H]2O[C@]2([3*])CCC[C@H]([4*])[C@H]([5*])[C@@H]([6*])C(=O)C([7*])([8*])[C@@H]([9*])CC(=O)N1
O=C1CCCCCCC2O[C@H]2C[C@@H](C=Cc2cscn2)NC(=O)CCC1
true
null
CHEMBL2105720
Small molecule
true
LESINURAD
true
-inurad
urate transporter inhibitors
2,010
false
O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
FGQFOYHRJSUHMR-UHFFFAOYSA-N
['[11*]n1c(Br)nnc1SCC(=O)O', '[10*]c1ccc([15*])c2ccccc12', '[14*]C1CC1']
[11*]n1c(Br)nnc1SCC(=O)O.[14*]C1CC1
[11*]n1c(Br)nnc1SCC(=O)O
[1*]c1nnc([2*])n1-c1ccc(C2CC2)c2ccccc12
c1ccc2c(-n3cnnc3)ccc(C3CC3)c2c1
true
Anti-Inflammatory
CHEMBL6
Small molecule
true
INDOMETHACIN
true
null
null
1,963
false
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
CGIGDMFJXJATDK-UHFFFAOYSA-N
['[2*]OC', '[1*]c1ccc2c(c1)c(CC(=O)O)c(C)n2C([18*])=O', '[16*]c1ccc(Cl)cc1']
[2*]OC.[16*]c1ccc(Cl)cc1
[16*]c1ccc(Cl)cc1
[1*]c1ccc2c(c1)c([2*])c([3*])n2C(=O)c1ccc([4*])cc1
O=C(c1ccccc1)n1ccc2ccccc21
true
null
CHEMBL553
Small molecule
true
ERLOTINIB
true
-tinib
tyrosine kinase inhibitors
2,001
false
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
AAKJLRGGTJKAMG-UHFFFAOYSA-N
['[2*]C#C', '[1*]c1cccc(Nc2ncnc3cc([15*])c(OCCOC)cc23)c1', '[14*]OCCOC']
[2*]C#C.[14*]OCCOC
[14*]OCCOC
[1*]c1cccc(Nc2ncnc3cc([2*])c([3*])cc23)c1
c1ccc(Nc2ncnc3ccccc23)cc1