Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/3C17H15O4.Eu/c3*1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13;/h3*3-11H,1-2H3;/q3*-1;+3
MWBOLVSOKWBVAD-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=[O][Eu+3]234([O]=C([CH-]1)C1=CC=C(OC)C=C1)[O]=C([CH-]C(=[O]2)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1.COC1=CC=C(C=C1)C([CH-]C(=[O]3)C1=CC=C(OC)C=C1)=[O]4
C51H45EuO12
null
null
2,4,8,10,13,15-hexakis(4-methoxyphenyl)-1λ³,5λ³,7λ³,11λ³,12λ³,16λ³-hexaoxa-6-europaspiro[5.5⁶.5⁶]hexadeca-1,4,7,10,12,15-hexaene-6,6,6-tris(ylium)-3,9,14-triide
null
null
null
InChI=1S/C27H19ClF3N5O6S2/c1-14-10-11-43-19(14)23(37)41-25(24(38)40-2)42-26(39)34-20-17(9-8-15-6-4-3-5-7-15)22(44-32)35-36(20)21-18(28)12-16(13-33-21)27(29,30)31/h3-7,10-13,25H,32H2,1-2H3,(H,34,39)
MWBPJJHDYZZQBU-UHFFFAOYSA-N
COC(=O)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)OC(=O)C1=C(C)C=CS1
C27H19ClF3N5O6S2
null
null
methyl 2-({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-phenylethynyl)-1H-pyrazol-5-yl]carbamoyl}oxy)-2-(3-methylthiophene-2-carbonyloxy)acetate
null
null
null
InChI=1S/C17H22N4O3/c1-17(2,3)23-16(22)18-13-9-10-21(11-13)15-19-14(24-20-15)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)/t13-/m0/s1
MWBPNWAFTXSDOJ-ZDUSSCGKSA-N
CC(C)(C)OC(=O)N[C@H]1CCN(C1)C1=NOC(=N1)C1=CC=CC=C1
C17H22N4O3
CC(C)(C)OC(=O)NC1CCN(C1)C1=NOC(=N1)C1=CC=CC=C1
tert-butyl N-[(3S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]carbamate
tert-butyl N-[(3S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]carbamate
{"intermediateNodes":["CHEMONTID:0002924"],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0002279","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Phenyl-1,2,4-oxadiazole","Dialkylaryl...
{"wo":2,"ep":2,"ca":1,"us":1}
null
InChI=1S/C32H30FN5O3.C2HF3O2/c1-18-22(5-4-6-26(18)37-32(41)19-7-9-20(33)10-8-19)23-13-14-25(31(34)40)30-29(23)24-12-11-21(17-27(24)36-30)35-28(39)15-16-38(2)3;3-2(4,5)1(6)7/h4-14,17,36H,15-16H2,1-3H3,(H2,34,40)(H,35,39)(H,37,41);(H,6,7)
MWBRYUIPNJTFMX-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CN(C)CCC(=O)NC1=CC=C2C(NC3=C(C=CC(=C23)C2=C(C)C(NC(=O)C3=CC=C(F)C=C3)=CC=C2)C(N)=O)=C1
C34H31F4N5O5
null
null
7-[3-(dimethylamino)propanamido]-4-[3-(4-fluorobenzamido)-2-methylphenyl]-9H-carbazole-1-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C14H12BrN3O3/c1-21-14(20)10-4-2-9(3-5-10)13(19)18-17-12-7-6-11(15)8-16-12/h2-8H,1H3,(H,16,17)(H,18,19)
MWBUYIIVYQTPOG-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C(=O)NNC2=NC=C(C=C2)Br
C14H12BrN3O3
COC(=O)C1=CC=C(C=C1)C(=O)NNC2=NC=C(C=C2)Br
methyl 4-[[(5-bromopyridin-2-yl)amino]carbamoyl]benzoate
methyl 4-[N'-(5-bromopyridin-2-yl)hydrazinecarbonyl]benzoate
null
null
null
InChI=1S/C14H9ClFNO4.2C4H11N/c15-10-5-4-7(6-17-10)8-2-1-3-9(12(8)16)11(13(18)19)14(20)21;2*1-3-5-4-2/h1-6,11H,(H,18,19)(H,20,21);2*5H,3-4H2,1-2H3
MWCAMFCANMDHEW-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=CC=CC(C2=CN=C(Cl)C=C2)=C1F.CCNCC.CCNCC
C22H31ClFN3O4
CCNCC.CCNCC.OC(=O)C(C(O)=O)C1=CC=CC(C2=CN=C(Cl)C=C2)=C1F
null
2-[3-(6-chloropyridin-3-yl)-2-fluorophenyl]propanedioic acid; bis(diethylamine)
null
null
null
InChI=1S/C28H42O6Si/c1-27(2,3)35(6,7)33-20-23-28(4,29)25(32-19-22-16-12-9-13-17-22)24(26(30-5)34-23)31-18-21-14-10-8-11-15-21/h8-17,23-26,29H,18-20H2,1-7H3/t23-,24-,25-,26+,28-/m1/s1
MWCAWTYEIKGKQW-FCSZGESBSA-N
CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C28H42O6Si
COC1OC(CO[Si](C)(C)C(C)(C)C)C(C)(O)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
null
(2R,3R,4R,5R,6S)-4,5-bis(benzyloxy)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-6-methoxy-3-methyloxan-3-ol
null
null
null
InChI=1S/C21H17F3N4O3/c1-27-17(15-7-9-16(10-8-15)21(22,23)24)11-25-18(27)19-26-31-20(29)28(19)13-30-12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
MWCBMOFVWPLNLA-UHFFFAOYSA-N
CN1C(=CN=C1C1=NOC(=O)N1COCC1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C21H17F3N4O3
null
null
4-[(benzyloxy)methyl]-3-{1-methyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-4,5-dihydro-1,2,4-oxadiazol-5-one
null
null
null
InChI=1S/C19H12ClF3N8O3S2/c1-2-36(33,34)16-14(27-18-24-6-10(7-29(16)18)31-9-26-17(20)28-31)30-8-25-13-5-11(35-19(21,22)23)3-4-12(13)15(30)32/h3-9H,2H2,1H3
MWCBVHPHEPHRHR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)N1C=NC(Cl)=N1)N1C=NC2=CC(SC(F)(F)F)=CC=C2C1=O
C19H12ClF3N8O3S2
null
null
3-[6-(3-chloro-1H-1,2,4-triazol-1-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-7-[(trifluoromethyl)sulfanyl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20-,21-,30-,33-/m1/s1
MWCCYYVYYDJWMW-KYNBKCAXSA-N
[H][C@@]12CCC3=CC(OCC4=C(Cl)C=CC=C4F)=CC=C3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)[S](=O)(=O)C1=CC=C(F)C=C1
C33H32ClF2NO6S
[H]C12CCC3=CC(OCC4=C(Cl)C=CC=C4F)=CC=C3C1(CCN2C(=O)C1CCC(CC1)C(O)=O)S(=O)(=O)C1=CC=C(F)C=C1
null
(1r,4r)-4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorobenzenesulfonyl)-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
null
null
null
InChI=1S/C28H24F3N7O2/c1-37(2)16-19-6-3-4-9-21(19)22-11-10-17(15-33-22)12-24(39)23-14-25(28(29,30)31)36-38(23)20-8-5-7-18(13-20)26-34-35-27(32)40-26/h3-11,13-15H,12,16H2,1-2H3,(H2,32,35)
MWCDFPZYRWBCCO-UHFFFAOYSA-N
CN(C)CC1=C(C=CC=C1)C1=NC=C(CC(=O)C2=CC(=NN2C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)(F)F)C=C1
C28H24F3N7O2
null
null
1-{1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}-2-(6-{2-[(dimethylamino)methyl]phenyl}pyridin-3-yl)ethan-1-one
null
null
null
InChI=1S/C19H17F2N3O4/c20-13-6-14(21)8-15(7-13)26-11-16(23-24-22)17-9-18(19(25)28-17)27-10-12-4-2-1-3-5-12/h1-8,16-18H,9-11H2/t16-,17-,18+/m0/s1
MWCGQQCPNULFNT-OKZBNKHCSA-N
[H][C@]1(C[C@@H](OCC2=CC=CC=C2)C(=O)O1)[C@H](COC1=CC(F)=CC(F)=C1)N=[N+]=[N-]
C19H17F2N3O4
[H]C1(CC(OCC2=CC=CC=C2)C(=O)O1)C(COC1=CC(F)=CC(F)=C1)N=[N+]=[N-]
null
(3R,5S)-5-[(1S)-1-azido-2-(3,5-difluorophenoxy)ethyl]-3-(benzyloxy)oxolan-2-one
null
null
null
InChI=1S/C18H14BrCl2N3O2S/c1-27-15-7-2-4-11(18(25)22-21)12(15)10-26-16-8-9-24(23-16)14-6-3-5-13(20)17(14)19/h2-9H,10H2,1H3,(H,22,25)
MWCGUTZPDFMIRR-UHFFFAOYSA-N
CSC1=CC=CC(C(=O)NCl)=C1COC1=NN(C=C1)C1=C(Br)C(Cl)=CC=C1
C18H14BrCl2N3O2S
null
null
2-({[1-(2-bromo-3-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-N-chloro-3-(methylsulfanyl)benzamide
null
null
null
InChI=1S/C6H15NO2/c1-5(8)6(9)4-7(2)3/h5-6,8-9H,4H2,1-3H3
MWCHYSSKCAVHBB-UHFFFAOYSA-N
CC(C(CN(C)C)O)O
C6H15NO2
CC(C(CN(C)C)O)O
1-(dimethylamino)butane-2,3-diol
1-(dimethylamino)butane-2,3-diol
{"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001897","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001852","intermediateNodes":["CHEMONTID:0002460"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substi...
{"de":1,"ep":2,"fi":1,"no":1}
null
InChI=1S/C22H17BrF3N7O4S2/c1-4-39(36,37)21-17(28-16-8-7-15(23)30-33(16)21)12-9-14-19(32(3)20(12)34)29-18(31(14)2)13-6-5-11(10-27-13)38(35)22(24,25)26/h5-10H,4H2,1-3H3
MWCKRYZQQITKBI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=NN12)C1=CC2=C(N=C(N2C)C2=CC=C(C=N2)[S](=O)C(F)(F)F)N(C)C1=O
C22H17BrF3N7O4S2
null
null
6-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1,4-dimethyl-2-(5-trifluoromethanesulfinylpyridin-2-yl)-1H,4H,5H-imidazo[4,5-b]pyridin-5-one
null
null
null
InChI=1S/C24H19F3N2O7/c25-24(26,27)18-19(36-22(32)15-9-5-2-6-10-15)16(13-34-21(31)14-7-3-1-4-8-14)35-20(18)29-12-11-17(30)28-23(29)33/h1-12,16,18-20H,13H2,(H,28,30,33)/t16-,18-,19-,20-/m1/s1
MWCMCKYMCBRBHK-VBSBHUPXSA-N
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)C(F)(F)F)OC(=O)C4=CC=CC=C4
C24H19F3N2O7
C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)C(F)(F)F)OC(=O)C4=CC=CC=C4
[(2R,3S,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
(2R,3S,4R,5R)-2-[(benzoyloxy)methyl]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-(trifluoromethyl)oxolan-3-yl benzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000321","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001238","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0001517","CHEMONTID:0000278","CHEMONTID:000032...
null
null
InChI=1S/C22H15F6N7O4S2/c1-3-11-5-4-6-15(35-20(36)34(2)32-33-35)14(11)10-39-19-31-16(17(40-19)21(23,24)25)13-8-7-12(9-29)30-18(13)41(37,38)22(26,27)28/h4-8H,3,10H2,1-2H3
MWCOHDJMTWVEMJ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(S1)C(F)(F)F)C1=C(N=C(C=C1)C#N)[S](=O)(=O)C(F)(F)F
C22H15F6N7O4S2
null
null
5-(2-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-(trifluoromethyl)-1,3-thiazol-4-yl)-6-trifluoromethanesulfonylpyridine-2-carbonitrile
null
null
null
InChI=1S/C22H29N7O/c1-15-7-8-19-16(13-15)14-18(22(30)23-19)20(28-11-9-27(2)10-12-28)21-24-25-26-29(21)17-5-3-4-6-17/h7-8,13-14,17,20H,3-6,9-12H2,1-2H3,(H,23,30)/t20-/m1/s1
MWCOMQTXFFEHFD-HXUWFJFHSA-N
CC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=NN=NN3C4CCCC4)N5CCN(CC5)C
C22H29N7O
CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C4CCCC4)N5CCN(CC5)C
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
3-[(R)-(1-cyclopentyl-1H-1,2,3,4-tetrazol-5-yl)(4-methylpiperazin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0001160","CHEMONTID:0003358","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000...
{"us":1}
null
InChI=1S/C13H15ClFN3O3S/c1-4-21-10-5-7(8(15)6-9(10)16)12-11(14)13(18(2)17-12)22(3,19)20/h5-6H,4,16H2,1-3H3
MWCXMGYTUJBIOK-UHFFFAOYSA-N
CCOC1=C(N)C=C(F)C(=C1)C1=NN(C)C(=C1Cl)[S](C)(=O)=O
C13H15ClFN3O3S
null
null
4-(4-chloro-5-methanesulfonyl-1-methyl-1H-pyrazol-3-yl)-2-ethoxy-5-fluoroaniline
null
null
null
InChI=1S/C17H18O4/c1-20-13-5-3-12(4-6-13)15(9-10-18)16-8-7-14(21-2)11-17(16)19/h3-9,11,18-19H,10H2,1-2H3
MWCXXYWPYWKRRC-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=CCO)C1=C(O)C=C(OC)C=C1
C17H18O4
null
null
2-[3-hydroxy-1-(4-methoxyphenyl)prop-1-en-1-yl]-5-methoxyphenol
null
null
null
InChI=1S/C18H18ClF3N6O3/c1-27-8-11(15(25-27)18(20,21)22)16(29)23-5-4-10-6-12(30-2)14(13(7-10)31-3)28-9-24-17(19)26-28/h6-9H,4-5H2,1-3H3,(H,23,29)
MWCYODQAJQPTRN-UHFFFAOYSA-N
COC1=CC(CCNC(=O)C2=CN(C)N=C2C(F)(F)F)=CC(OC)=C1N1C=NC(Cl)=N1
C18H18ClF3N6O3
null
null
N-{2-[4-(3-chloro-1H-1,2,4-triazol-1-yl)-3,5-dimethoxyphenyl]ethyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C27H25N11O3S/c28-23(40)21-22(38(36-33-21)18-6-3-5-15(10-18)26-34-35-27(29)42-26)25(41)32-17-11-30-24(31-12-17)20-7-2-1-4-16(20)13-37-9-8-19(39)14-37/h1-7,10-12,19,39H,8-9,13-14H2,(H2,28,40)(H2,29,35)(H,32,41)/t19-/m1/s1
MWCYXJAMLLUOLT-LJQANCHMSA-N
NC(=O)C1=C(N(N=N1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(=O)NC1=CN=C(N=C1)C1=C(CN2CC[C@@H](O)C2)C=CC=C1
C27H25N11O3S
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N5-[2-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)pyrimidin-5-yl]-1H-1,2,3-triazole-4,5-dicarboxamide
null
null
null
InChI=1S/C18H21N3O3/c1-11(22)14(9-19)16(23)15-10-20-17(12-7-8-12)21(18(15)24)13-5-3-2-4-6-13/h10,12-13,22H,2-8H2,1H3
MWDBHKUQAUVMFX-UHFFFAOYSA-N
CC(O)=C(C#N)C(=O)C1=CN=C(C2CC2)N(C2CCCCC2)C1=O
C18H21N3O3
null
null
2-(1-cyclohexyl-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-hydroxybut-2-enenitrile
null
null
null
InChI=1S/C18H33N9O7/c1-9(25-13(29)7-19)15(32)26-11(4-5-12(20)28)17(34)27-10(3-2-6-23-18(21)22)16(33)24-8-14(30)31/h9-11H,2-8,19H2,1H3,(H2,20,28)(H,24,33)(H,25,29)(H,26,32)(H,27,34)(H,30,31)(H4,21,22,23)/t9-,10-,11-/m0/s1/i13+2
MWDCMWZBIBTRDY-CRSCOFQLSA-N
C[C@H](N[14C](=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
C18H33N9O7
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-[2-amino(1-¹⁴C)acetamido]propanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]acetic acid
null
null
null
InChI=1S/C25H20N2O4/c28-24(19-10-12-20(13-11-19)27(29)30)22-16-23(18-7-2-1-3-8-18)31-25-21-9-5-4-6-17(21)14-15-26(22)25/h1-15,22-23,25H,16H2/t22-,23+,25?/m1/s1
MWDGYJIBUSTNMU-YDLGDVKTSA-N
[H]C12O[C@@H](C[C@@H](N1C=CC1=CC=CC=C21)C(=O)C1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=C1
C25H20N2O4
null
null
(2S,4R)-4-(4-nitrobenzoyl)-2-phenyl-2H,3H,4H,11bH-[1,3]oxazino[2,3-a]isoquinoline
null
null
null
InChI=1S/C54H86N16O11/c1-10-28(6)42(68-46(73)35(55)17-15-19-60-54(57)58)51(78)67-40(23-41(56)71)50(77)69-43(29(7)11-2)52(79)66-38(21-32-24-61-36-18-14-13-16-34(32)36)48(75)65-39(22-33-25-59-26-62-33)49(76)64-37(20-27(4)5)47(74)63-31(9)45(72)70-44(53(80)81)30(8)12-3/h13-14,16,18,24-31,35,37-40,42-44,61H,10-12,15,17,19-2...
MWDHVHRFCURZKS-AQJKOEQMSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)CC)C(O)=O
C54H86N16O11
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]propanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C17H7ClF5IN2O2S/c18-11-4-8(3-9(12(11)24)15(19)20)13-10(14(27)7-1-2-29-6-7)5-26(25-13)16(28)17(21,22)23/h1-6,15H
MWDIWGOYJGLVIE-UHFFFAOYSA-N
FC(F)C1=C(I)C(Cl)=CC(=C1)C1=NN(C=C1C(=O)C1=CSC=C1)C(=O)C(F)(F)F
C17H7ClF5IN2O2S
null
null
1-{3-[3-chloro-5-(difluoromethyl)-4-iodophenyl]-4-(thiophene-3-carbonyl)-1H-pyrazol-1-yl}-2,2,2-trifluoroethan-1-one
null
null
null
InChI=1S/C23H33N3O5/c1-2-31-21-7-4-3-6-18(21)25-12-10-24(11-13-25)8-5-9-26-22(29)16-14-19(27)20(28)15-17(16)23(26)30/h3-4,6-7,16-17,19-20,27-28H,2,5,8-15H2,1H3
MWDLSBBNEDXNJQ-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)N1CCN(CCCN2C(=O)C3CC(O)C(O)CC3C2=O)CC1
C23H33N3O5
CCOC1=CC=CC=C1N2CCN(CC2)CCCN3C(=O)C4CC(C(CC4C3=O)O)O
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
2-{3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl}-5,6-dihydroxy-octahydro-1H-isoindole-1,3-dione
null
{"ca":1,"ep":2,"jp":1,"wo":1}
null
InChI=1S/C35H41N7O3/c1-24(43)36-25-7-6-8-26(21-25)39-35-29-11-9-27(37-33(44)13-19-41-15-2-3-16-41)22-31(29)40-32-23-28(10-12-30(32)35)38-34(45)14-20-42-17-4-5-18-42/h6-12,21-23H,2-5,13-20H2,1H3,(H,36,43)(H,37,44)(H,38,45)(H,39,40)
MWDOKHARRXHUSQ-UHFFFAOYSA-N
CC(=O)NC1=CC=CC(=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)NC(=O)CCN5CCCC5)NC(=O)CCN6CCCC6
C35H41N7O3
CC(=O)Nc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
N-[9-(3-acetamidoanilino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
N-{9-[(3-acetamidophenyl)amino]-6-[3-(pyrrolidin-1-yl)propanamido]acridin-3-yl}-3-(pyrrolidin-1-yl)propanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004537","CHEMONTID:0001878","CHEMONTID:0001846","CHEMONTID:0004506","CHEMONTID:0000284","CHEMONTID:0000283","CHEMONTID:0002453","CHEMONTID:0003449","CHEMONTID:0003922","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000...
{"us":2}
null
InChI=1S/C47H31N3OS/c1-4-13-34(14-5-1)49(40-20-12-22-45-47(40)38-19-10-11-21-44(38)52-45)37-26-23-32(24-27-37)33-25-28-42-39(29-33)46-41(30-48-31-43(46)51-42)50(35-15-6-2-7-16-35)36-17-8-3-9-18-36/h1-31H
MWDPUYBPNPHULT-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=C(C=NC=C12)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=C2C(SC3=CC=CC=C23)=CC=C1
C47H31N3OS
O1C2=CC=C(C=C2C2=C(C=NC=C12)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=C2C(SC3=CC=CC=C23)=CC=C1
null
N,N-diphenyl-12-{4-[phenyl({8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl})amino]phenyl}-8-oxa-5-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine
null
null
null
InChI=1S/C27H45NO3/c1-7-12-13-14-15-16-17-21(6)18-19-25-23(10-4)26(31-27(29)30-20-8-2)22(9-3)24(11-5)28-25/h8,21H,2,7,9-20H2,1,3-6H3
MWDZAEFBXHWEBG-UHFFFAOYSA-N
CCCCCCCCC(C)CCC1=C(CC)C(OC(=O)OCC=C)=C(CC)C(CC)=N1
C27H45NO3
null
null
prop-2-en-1-yl 2,3,5-triethyl-6-(3-methylundecyl)pyridin-4-yl carbonate
null
null
null
InChI=1S/C26H25N3O/c1-17-12-15-23(27-24(17)19-13-14-19)26-28-22-11-5-4-10-21(22)25(29-26)20-9-3-2-7-18(20)8-6-16-30/h2-5,7,9-12,15,19,30H,6,8,13-14,16H2,1H3
MWDZRBXTFADDPO-UHFFFAOYSA-N
CC1=CC=C(N=C1C1CC1)C1=NC2=C(C=CC=C2)C(=N1)C1=C(CCCO)C=CC=C1
C26H25N3O
null
null
3-{2-[2-(6-cyclopropyl-5-methylpyridin-2-yl)quinazolin-4-yl]phenyl}propan-1-ol
null
null
null
InChI=1S/C21H24Cl2N4O/c1-4-27(5-2)9-8-24-21(28)14-6-7-15(13(3)10-14)20-25-18-11-16(22)17(23)12-19(18)26-20/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,24,28)(H,25,26)
MWEGDMWYQISGGN-UHFFFAOYSA-N
CCN(CC)CCNC(=O)C1=CC(C)=C(C=C1)C1=NC2=CC(Cl)=C(Cl)C=C2N1
C21H24Cl2N4O
null
null
4-(5,6-dichloro-1H-1,3-benzodiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylbenzamide
null
null
null
InChI=1S/C29H61NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-30(16-14-29-40(33,34)35,17-21-36-25-27-38-23-19-31)18-22-37-26-28-39-24-20-32/h31-32H,2-29H2,1H3
MWEGZXIQDUXOQG-UHFFFAOYSA-N
CCCCCCCCCCCCCC[N+](CCC[S]([O-])(=O)=O)(CCOCCOCCO)CCOCCOCCO
C29H61NO9S
CCCCCCCCCCCCCC[N+](CCCS([O-])(=O)=O)(CCOCCOCCO)CCOCCOCCO
null
3-(1,17-dihydroxy-9-tetradecyl-3,6,12,15-tetraoxa-9-azaheptadecan-9-ium-9-yl)propane-1-sulfonate
null
null
null
InChI=1S/C23H23FN8O2/c1-23(2,3)17-10-18(31-34-17)30-22(33)29-16-6-5-13(9-15(16)24)14-11-32(8-4-7-25)21-19(14)20(26)27-12-28-21/h5-6,9-12H,4,8H2,1-3H3,(H2,26,27,28)(H2,29,30,31,33)
MWEIHZAZUPOYJT-UHFFFAOYSA-N
CC(C)(C)C1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)C3=CN(C4=NC=NC(=C34)N)CCC#N)F
C23H23FN8O2
CC(C)(C)C1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)C3=CN(C4=NC=NC(=C34)N)CCC#N)F
1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
1-{4-[4-amino-7-(2-cyanoethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl}-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
null
null
null
InChI=1S/C22H22F3N5O4/c1-4-30-18(8-10-27-30)34-21(33)16-13-26-19(14-6-5-7-15(12-14)22(23,24)25)29(20(16)32)11-9-17(31)28(2)3/h5-8,10,12-13H,4,9,11H2,1-3H3
MWEIJKHOHZQCQC-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(CCC(=O)N(C)C)C1=O)C1=CC(=CC=C1)C(F)(F)F
C22H22F3N5O4
null
null
1-ethyl-1H-pyrazol-5-yl 1-[2-(dimethylcarbamoyl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H21Br2F3N4O4/c1-4-18(20(30-35-13-22(25,26)27)16-11-15(23)9-10-17(16)24)29-28-12-14-7-5-6-8-19(14)31(34-3)21(32)33-2/h5-12H,4,13H2,1-3H3/b28-12+,29-18+,30-20+
MWEJTZHODRQQDA-GDSQUAGPSA-N
CC/C(=N\N=C\C1=C(C=CC=C1)N(OC)C(=O)OC)/C(=N/OCC(F)(F)F)/C1=C(Br)C=CC(Br)=C1
C22H21Br2F3N4O4
null
null
methyl N-{2-[(1E)-[(E)-2-[(1E)-1-(2,5-dibromophenyl)-1-[(2,2,2-trifluoroethoxy)imino]butan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-N-methoxycarbamate
null
null
null
InChI=1S/C30H30N2O2/c1-19-16-25-26(17-20(19)2)32(14-15-33-5)30(29(25,3)4)18-31-27-23-12-8-6-10-21(23)22-11-7-9-13-24(22)28(27)34-30/h6-13,16-18H,14-15H2,1-5H3
MWEJZKAXNATNKU-UHFFFAOYSA-N
COCCN1C2=CC(C)=C(C)C=C2C(C)(C)C11OC2=C3C=CC=CC3=C3C=CC=CC3=C2N=C1
C30H30N2O2
null
null
1-(2-methoxyethyl)-3,3,5,6-tetramethyl-1,3-dihydro-1'-oxa-4'-azaspiro[indole-2,2'-triphenylene]
null
null
null
InChI=1S/C15H14BrClN4O3/c16-10-5-8(21-12(14(19)22)3-4-13(21)17)1-2-11(10)20-7-9(6-18)24-15(20)23/h1-5,9H,6-7,18H2,(H2,19,22)/t9-/m0/s1
MWELXBZRWXPSOK-VIFPVBQESA-N
NC[C@H]1CN(C(=O)O1)C1=C(Br)C=C(C=C1)N1C(Cl)=CC=C1C(N)=O
C15H14BrClN4O3
null
null
1-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-bromophenyl}-5-chloro-1H-pyrrole-2-carboxamide
null
null
null
InChI=1S/C22H19NO3/c1-4-9-26-16-12-19-21(20(13-16)25-3)22(24)17-10-14-7-5-6-8-15(14)11-18(17)23(19)2/h4-8,10-13H,1,9H2,2-3H3
MWEMADPKZJKYFO-UHFFFAOYSA-N
COC1=C2C(=O)C3=CC4=CC=CC=C4C=C3N(C)C2=CC(OCC=C)=C1
C22H19NO3
C=CCOc1cc(OC)c2c(=O)c3cc4ccccc4cc3n(C)c2c1
1-methoxy-5-methyl-3-prop-2-enoxybenzo[b]acridin-12-one
1-methoxy-5-methyl-3-(prop-2-en-1-yloxy)-5,12-dihydro-5-azatetracen-12-one
{"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0000023","CHEMONTID:0001715","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0003891","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001811","...
null
null
InChI=1S/C18H19BrN4O2S/c1-4-22(16(24)12-6-8-13(25-3)9-7-12)15-17(26-5-2)23-11-10-14(19)20-18(23)21-15/h6-11H,4-5H2,1-3H3
MWEMNVHBLGMOMN-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(Br)C=CN12)N(CC)C(=O)C1=CC=C(OC)C=C1
C18H19BrN4O2S
null
null
N-[7-bromo-3-(ethylsulfanyl)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-4-methoxybenzamide
null
null
null
InChI=1S/C20H17Cl3N2O2/c1-12-7-8-13(14-5-4-6-16(21)17(14)22)11-15(12)20(23)18(26)24-9-2-3-10-25(24)19(20)27/h4-8,11H,2-3,9-10H2,1H3
MWEPIDATCLGNQL-UHFFFAOYSA-N
CC1=CC=C(C=C1C1(Cl)C(=O)N2CCCCN2C1=O)C1=C(Cl)C(Cl)=CC=C1
C20H17Cl3N2O2
null
null
2-chloro-2-{2',3'-dichloro-4-methyl-[1,1'-biphenyl]-3-yl}-hexahydro-1H-pyrazolo[1,2-a]pyridazine-1,3-dione
null
null
null
InChI=1S/C59H38BClF2N2O2S/c1-35-32-40(37-18-6-3-7-19-37)33-36(2)58(35)68-59-54-47(38-20-8-4-9-21-38)34-48(45-28-16-26-43-41-24-12-14-30-49(41)66-56(43)45)64(54)60(62,63)65-53(52(61)51(55(59)65)39-22-10-5-11-23-39)46-29-17-27-44-42-25-13-15-31-50(42)67-57(44)46/h3-34H,1-2H3
MWETZTZHOMMISG-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1SC1=C2C(=CC(C3=C4OC5=CC=CC=C5C4=CC=C3)=[N]2[B+3]([F-])([F-])[N-]2C(=C(Cl)C(=C12)C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C59H38BClF2N2O2S
null
null
null
null
null
null
InChI=1S/C21H25F3N8O4/c1-6-14-11-31(21(22,23)24)27-17(14)18(35-7-2)25-26-19(34-5)36-12-15-13(3)9-8-10-16(15)32-20(33)30(4)28-29-32/h8-11H,6-7,12H2,1-5H3
MWEYMMUIIXKDEH-UHFFFAOYSA-N
CCOC(=NN=C(OC)OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=NN(C=C1CC)C(F)(F)F
C21H25F3N8O4
null
null
1-[2-({[({ethoxy[4-ethyl-1-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene}amino)imino](methoxy)methoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H33ClN2O2/c1-3-5-8-13-23(29)28(19-20-11-9-7-10-12-20)24(25(30)27-18-6-4-2)21-14-16-22(26)17-15-21/h7,9-12,14-17,24H,3-6,8,13,18-19H2,1-2H3,(H,27,30)
MWFGXLSQWVHQST-UHFFFAOYSA-N
CCCCCC(=O)N(CC1=CC=CC=C1)C(C(=O)NCCCC)C1=CC=C(Cl)C=C1
C25H33ClN2O2
null
null
N-benzyl-N-[(butylcarbamoyl)(4-chlorophenyl)methyl]hexanamide
null
null
null
InChI=1S/C19H29ClNO4PS3/c1-15(2)28-26(27,29-16(3)4)14-21(12-18(22)24-11-10-20)19(23)25-13-17-8-6-5-7-9-17/h5-9,15-16H,10-14H2,1-4H3
MWFJOSUTXGIAIA-UHFFFAOYSA-N
CC(C)S[P](=S)(CN(CC(=O)OCCCl)C(=O)OCC1=CC=CC=C1)SC(C)C
C19H29ClNO4PS3
null
null
2-chloroethyl 2-[8-methyl-3-oxo-1-phenyl-6-(propan-2-ylsulfanyl)-6-sulfanylidene-2-oxa-7-thia-4-aza-6λ⁵-phosphanonan-4-yl]acetate
null
null
null
InChI=1S/C15H17NO4/c1-9-7-16(8-10(2)19-9)15(18)14-6-11-5-12(17)3-4-13(11)20-14/h3-6,9-10,17H,7-8H2,1-2H3/t9-,10+
MWFKVVSKVYBPRB-AOOOYVTPSA-N
C[C@@H]1CN(C[C@@H](O1)C)C(=O)C2=CC3=C(O2)C=CC(=C3)O
C15H17NO4
CC1CN(CC(O1)C)C(=O)C2=CC3=C(O2)C=CC(=C3)O
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(5-hydroxy-1-benzofuran-2-yl)methanone
2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-ol
null
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C23H18N4S/c1-16-15-28-23(27(16)19-7-3-2-4-8-19)24-18-13-11-17(12-14-18)22-25-20-9-5-6-10-21(20)26-22/h2-15H,1H3,(H,25,26)
MWFLASHFXKUEHE-UHFFFAOYSA-N
CC1=CSC(=NC2=CC=C(C=C2)C2=NC3=CC=CC=C3N2)N1C1=CC=CC=C1
C23H18N4S
CC1=CSC(=NC2=CC=C(C=C2)C2=NC3=CC=CC=C3N2)N1C1=CC=CC=C1
null
N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-4-methyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-imine
null
null
null
InChI=1S/C20H29NO3SSi/c1-16-7-13-19(14-8-16)25(22,23)21-15-17-9-11-18(12-10-17)24-26(5,6)20(2,3)4/h7-14,21H,15H2,1-6H3
MWFNMCZKOHZMDC-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1
C20H29NO3SSi
null
null
N-({4-[(tert-butyldimethylsilyl)oxy]phenyl}methyl)-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C11H9ClFNO/c1-2-7-14(11(15)8-12)10-5-3-9(13)4-6-10/h1,3-6H,7-8H2
MWFNPGFCAKQCBB-UHFFFAOYSA-N
FC1=CC=C(C=C1)N(CC#C)C(=O)CCl
C11H9ClFNO
C#CCN(C1=CC=C(C=C1)F)C(=O)CCl
2-chloro-N-(4-fluorophenyl)-N-prop-2-ynylacetamide
2-chloro-N-(4-fluorophenyl)-N-(prop-2-yn-1-yl)acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004527","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004478","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"substituents...
{"jp":1,"cn":1}
null
InChI=1S/C20H16F5N9O3S/c1-4-38(36,37)17-15(28-18-27-13(5-6-33(17)18)32-8-10(2)26-9-32)34-16(35)11-7-12(19(21,22)20(23,24)25)29-30-14(11)31(34)3/h5-9H,4H2,1-3H3
MWFOSIRKDUOLHK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)N1C=NC(C)=C1)N1N(C)C2=NN=C(C=C2C1=O)C(F)(F)C(F)(F)F
C20H16F5N9O3S
null
null
2-[3-(ethanesulfonyl)-7-(4-methyl-1H-imidazol-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H,2H,3H-pyrazolo[3,4-c]pyridazin-3-one
null
null
null
InChI=1S/C19H16FN3O5S/c1-28-15-4-2-3-5-16(15)29(26,27)23-19(25)17-13(10-22-18(17)24)11-6-7-12(9-21)14(20)8-11/h2-8,13,17H,10H2,1H3,(H,22,24)(H,23,25)
MWFQDXVHZZSCCL-UHFFFAOYSA-N
COC1=C(C=CC=C1)[S](=O)(=O)NC(=O)C1C(CNC1=O)C1=CC(F)=C(C=C1)C#N
C19H16FN3O5S
null
null
4-(4-cyano-3-fluorophenyl)-N-(2-methoxybenzenesulfonyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C13H14O/c1-3-11-12(9(2)13(11)14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
MWFSNZWDQMLWJD-UHFFFAOYSA-N
CCC1=C(C(C)C1=O)C1=CC=CC=C1
C13H14O
null
null
2-ethyl-4-methyl-3-phenylcyclobut-2-en-1-one
null
null
null
InChI=1S/C20H13Br2F5N2O3S/c1-3-29-18(31)15(16(32-8(2)30)17(28-29)20(25,26)27)14-11-6-9(21)7-12(22)10(11)4-5-13(14)33-19(23)24/h4-7,19H,3H2,1-2H3
MWFVSQATGXSUNX-UHFFFAOYSA-N
CCN1N=C(C(OC(C)=O)=C(C1=O)C1=C(SC(F)F)C=CC2=C1C=C(Br)C=C2Br)C(F)(F)F
C20H13Br2F5N2O3S
null
null
5-{5,7-dibromo-2-[(difluoromethyl)sulfanyl]naphthalen-1-yl}-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C14H15ClO/c1-4-11-16-14(2,3)10-9-12-5-7-13(15)8-6-12/h4-8H,1,11H2,2-3H3
MWFZMMWHUSOAAT-UHFFFAOYSA-N
CC(C)(OCC=C)C#CC1=CC=C(Cl)C=C1
C14H15ClO
null
null
1-chloro-4-[3-methyl-3-(prop-2-en-1-yloxy)but-1-yn-1-yl]benzene
null
null
null
InChI=1S/C24H26N4O/c29-24(26-23-8-2-7-22-21(23)6-3-13-25-22)18-9-11-20(12-10-18)28-16-14-27(15-17-28)19-4-1-5-19/h2-3,6-13,19H,1,4-5,14-17H2,(H,26,29)
MWGCLARQRIFIGX-UHFFFAOYSA-N
C1CC(C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=CC5=C4C=CC=N5
C24H26N4O
C1CC(C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=CC5=C4C=CC=N5
4-(4-cyclobutylpiperazin-1-yl)-N-quinolin-5-ylbenzamide
4-(4-cyclobutylpiperazin-1-yl)-N-(quinolin-5-yl)benzamide
null
null
null
InChI=1S/C16H12F3N5O4/c1-2-10-4-3-5-12(23-13(6-7-22-23)28-16(17,18)19)14(10)27-15-20-8-11(9-21-15)24(25)26/h3-9H,2H2,1H3
MWGCWEMORBSISE-UHFFFAOYSA-N
CCC1=CC=CC(N2N=CC=C2OC(F)(F)F)=C1OC1=NC=C(C=N1)[N](=O)=O
C16H12F3N5O4
null
null
2-{2-ethyl-6-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]phenoxy}-5-nitropyrimidine
null
null
null
InChI=1S/C7H6N2O2/c10-7(11)2-1-6-3-4-8-9-5-6/h1-5H,(H,10,11)
MWGDDRISERADCW-UHFFFAOYSA-N
C1=CN=NC=C1C=CC(=O)O
C7H6N2O2
C1=CN=NC=C1C=CC(=O)O
3-pyridazin-4-ylprop-2-enoic acid
3-(pyridazin-4-yl)prop-2-enoic acid
null
null
null
InChI=1S/C9H13NO4/c11-4-2-5-7-8-6(13-9(7)12)1-3-10(8)14-5/h5-8,11H,1-4H2/t5-,6+,7-,8-/m1/s1
MWGDPQDHCRJDAE-BAWJVQPRSA-N
[H][C@@]12CCN3O[C@H](CCO)[C@@]([H])(C(=O)O1)[C@@]23[H]
C9H13NO4
[H]C12CCN3OC(CCO)C([H])(C(=O)O1)C23[H]
null
(3R,4S,7S,10S)-3-(2-hydroxyethyl)-2,6-dioxa-1-azatricyclo[5.2.1.0⁴,¹⁰]decan-5-one
{"alternativeParents":["CHEMONTID:0000218","CHEMONTID:0001967","CHEMONTID:0002083","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0000158","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001245","...
null
null
InChI=1S/C16H13F3IN7O3S2/c1-3-32(29,30)13-11(22-10-4-21-9(20)6-26(10)13)8-5-27-14(23-12(8)28)25(2)15(24-27)31-7-16(17,18)19/h4-6H,3,7H2,1-2H3
MWGFCFYFEXKTNW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(I)=CN12)C1=CN2N=C(SCC(F)(F)F)N(C)C2=NC1=O
C16H13F3IN7O3S2
null
null
6-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyrazin-2-yl]-3-methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]-3H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
null
null
null
InChI=1S/6O.Re/q;;;;;;-5
MWGIEJIGCYGMQF-UHFFFAOYSA-N
O=[Re-5](=O)(=O)(=O)(=O)=O
O6Re
null
null
hexaoxorheniumpentauide
null
null
null
InChI=1S/C21H20ClF4N5O3/c1-10(28-20(32)16-11(22)5-4-8-27-16)17(33-2)12-6-7-14(21(29-12)34-3)31-15(19(25)26)9-13(30-31)18(23)24/h4-10,17-19H,1-3H3,(H,28,32)
MWGJBDHAGCMXSG-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Cl)C=CC=N1)C1=NC(OC)=C(C=C1)N1N=C(C=C1C(F)F)C(F)F
C21H20ClF4N5O3
null
null
N-(1-{5-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-6-methoxypyridin-2-yl}-1-methoxypropan-2-yl)-3-chloropyridine-2-carboxamide
null
null
null
InChI=1S/C21H25NO2/c1-5-18(23)24-21-14(3)19(13(2)16-9-7-6-8-10-16)22-20(15(21)4)17-11-12-17/h6-10,13,17H,5,11-12H2,1-4H3
MWGJLYSYNGEDCF-UHFFFAOYSA-N
CCC(=O)OC1=C(C)C(=NC(C2CC2)=C1C)C(C)C1=CC=CC=C1
C21H25NO2
null
null
2-cyclopropyl-3,5-dimethyl-6-(1-phenylethyl)pyridin-4-yl propanoate
null
null
null
InChI=1S/C16H18N2O3S/c19-18(20)13-3-1-4-14(11-13)21-16(15-5-2-10-22-15)12-6-8-17-9-7-12/h1-5,10-12,16-17H,6-9H2
MWGNCQITSDPTHS-UHFFFAOYSA-N
C1CNCCC1C(C2=CC=CS2)OC3=CC=CC(=C3)[N+](=O)[O-]
C16H18N2O3S
C1CNCCC1C(C2=CC=CS2)OC3=CC=CC(=C3)[N+](=O)[O-]
4-[(3-nitrophenoxy)-thiophen-2-ylmethyl]piperidine
4-[(3-nitrophenoxy)(thiophen-2-yl)methyl]piperidine
null
null
null
InChI=1S/C63H110N20O19S/c1-9-31(4)45(60(100)83-25-14-19-43(83)54(94)79-48(34(7)87)57(97)80-47(33(6)86)55(95)74-38(61(101)102)16-11-22-71-63(68)69)77-50(90)36(20-26-103-8)72-52(92)41-17-13-24-82(41)59(99)40(27-30(2)3)76-53(93)42-18-12-23-81(42)58(98)37(15-10-21-70-62(66)67)73-51(91)39(28-44(65)88)75-56(96)46(32(5)85)78-...
MWGQQUUTUICIND-HGUFIFQJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C63H110N20O19S
null
null
(2S)-2-[(2S,3R)-2-[(2S,3R)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-...
null
null
null
InChI=1S/C16H13BrF3N3O6/c1-23(27-7-15(18,19)20)16(26)11-9(12(24)13(25)29-16)3-2-4-10(11)28-14-21-5-8(17)6-22-14/h2-6,12,24,26H,7H2,1H3
MWGUFZACSVOWLL-UHFFFAOYSA-N
CN(OCC(F)(F)F)C1(O)OC(=O)C(O)C2=CC=CC(OC3=NC=C(Br)C=N3)=C12
C16H13BrF3N3O6
null
null
8-[(5-bromopyrimidin-2-yl)oxy]-1,4-dihydroxy-1-[methyl(2,2,2-trifluoroethoxy)amino]-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C17H24N4O3/c1-11-9-20(3)18-13(11)21-15(24-14(22)12-5-6-12)17(7-4-8-17)10-19(2)16(21)23/h9,12,15H,4-8,10H2,1-3H3
MWGVBYQDGAYFTH-UHFFFAOYSA-N
CN1C=C(C)C(=N1)N1C(OC(=O)C2CC2)C2(CCC2)CN(C)C1=O
C17H24N4O3
null
null
6-(1,4-dimethyl-1H-pyrazol-3-yl)-8-methyl-7-oxo-6,8-diazaspiro[3.5]nonan-5-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C24H17Cl2F2N5O/c25-18-6-1-15(2-7-18)11-22-30-24(16-3-8-19(26)9-4-16)32-33(22)14-23(34)31-29-13-17-5-10-20(27)12-21(17)28/h1-10,12-13H,11,14H2,(H,31,34)/b29-13+
MWGXGQNWSLVOSK-VFLNYLIXSA-N
FC1=CC(F)=C(\C=N\NC(=O)CN2N=C(N=C2CC2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)C=C1
C24H17Cl2F2N5O
FC1=CC(F)=C(C=NNC(=O)CN2N=C(N=C2CC2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)C=C1
null
2-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-1-yl]-N'-[(1E)-(2,4-difluorophenyl)methylidene]acetohydrazide
null
null
null
InChI=1S/C20H19BClN/c1-23(21(22)19-15-9-4-10-16-19)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-16,20H,1H3
MWGZOYYWVDWYFM-UHFFFAOYSA-N
CN(B(Cl)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1
C20H19BClN
B(C1=CC=CC=C1)(N(C)C(C2=CC=CC=C2)C3=CC=CC=C3)Cl
N-[chloro(phenyl)boranyl]-N-methyl-1,1-diphenylmethanamine
[chloro(phenyl)boranyl](diphenylmethyl)methylamine
{"alternativeParents":["CHEMONTID:0003998","CHEMONTID:0000278","CHEMONTID:0001370","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000369","substituents":["Dip...
null
null
InChI=1S/C4H4Cl4Ge/c5-3-1-2-4-9(6,7)8/h3-4H2
MWGZSAYHJOPONY-UHFFFAOYSA-N
ClCC#CC[Ge](Cl)(Cl)Cl
C4H4Cl4Ge
C(C#CC[Ge](Cl)(Cl)Cl)Cl
trichloro(4-chlorobut-2-ynyl)germane
trichloro(4-chlorobut-2-yn-1-yl)germane
{"alternativeparents":["CHEMONTID:0003998","CHEMONTID:0001370","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"class":"CHEMONTID:0004442","directparent":"CHEMONTID:0004442","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","substituents":["Metal alkyl ...
null
null
InChI=1S/C47H84N14O16/c1-26(62)38(46(75)61-24-10-15-34(61)45(74)57-30(13-4-8-22-50)41(70)58-32(47(76)77)17-19-37(66)67)60-43(72)31(14-5-9-23-51)56-44(73)33(25-35(53)63)59-42(71)29(12-3-7-21-49)55-40(69)28(11-2-6-20-48)54-39(68)27(52)16-18-36(64)65/h26-34,38,62H,2-25,48-52H2,1H3,(H2,53,63)(H,54,68)(H,55,69)(H,56,73)(H,5...
MWHAURKUNGOSQM-SJSCMJCOSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C47H84N14O16
null
null
(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanamido]hexanamido]-3-carbamoylpropanamido]hexanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}hexanamido]pentanedioic acid
null
null
null
InChI=1S/C17H13BrF3N3S/c1-11(16(18,10-23)25-7-6-17(19,20)21)15-14-5-3-2-4-13(14)12(8-22)9-24-15/h2-5,9,11H,6-7H2,1H3
MWHGHAWVXUBBPK-UHFFFAOYSA-N
CC(C1=NC=C(C#N)C2=C1C=CC=C2)C(Br)(SCCC(F)(F)F)C#N
C17H13BrF3N3S
null
null
1-{1-bromo-1-cyano-1-[(3,3,3-trifluoropropyl)sulfanyl]propan-2-yl}isoquinoline-4-carbonitrile
null
null
null
InChI=1S/C19H18N8O4/c1-12-5-4-6-17(26-19(28)24(3)22-23-26)16(12)11-31-15-9-7-14(8-10-15)25-13(2)20-18(21-25)27(29)30/h4-10H,11H2,1-3H3
MWHGMOODGMLFKO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)N2N=C(N=C2C)[N](=O)=O)C(C)=CC=C1
C19H18N8O4
null
null
1-methyl-4-(3-methyl-2-{[4-(5-methyl-3-nitro-1H-1,2,4-triazol-1-yl)phenoxy]methyl}phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H16N4O2/c1-21(2)12-5-3-11(4-6-12)20-17-13-7-15-16(23-10-22-15)8-14(13)18-9-19-17/h3-9H,10H2,1-2H3,(H,18,19,20)
MWHGNCZSKGSDLZ-UHFFFAOYSA-N
CN(C)C1=CC=C(NC2=C3C=C4OCOC4=CC3=NC=N2)C=C1
C17H16N4O2
null
null
N4-{2H-[1,3]dioxolo[4,5-g]quinazolin-8-yl}-N1,N1-dimethylbenzene-1,4-diamine
null
null
null
InChI=1S/C27H23N7O2/c1-33-21-10-5-11-22-24(21)18(16-34(22)19-9-6-12-28-15-19)14-20(27(33)36)29-26(35)25-30-23(31-32-25)13-17-7-3-2-4-8-17/h2-12,15-16,20H,13-14H2,1H3,(H,29,35)(H,30,31,32)
MWHNSWAPNLZHDQ-UHFFFAOYSA-N
CN1C2=C3C(CC(NC(=O)C4=NN=C(CC5=CC=CC=C5)N4)C1=O)=CN(C3=CC=C2)C1=CN=CC=C1
C27H23N7O2
null
null
5-benzyl-N-[9-methyl-10-oxo-3-(pyridin-3-yl)-3,9-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-11-yl]-4H-1,2,4-triazole-3-carboxamide
null
null
null
InChI=1S/C12H18N2O2/c1-11(10(15)16-2)12(7-13-14-11)8-5-3-4-6-9(8)12/h8-9H,3-7H2,1-2H3/t8-,9+,11?,12-
MWHOGDCQCNROCW-CZBWFWEZSA-N
[H][C@]12CCCC[C@@]1([H])[C@]21CN=NC1(C)C(=O)OC
C12H18N2O2
[H]C12CCCCC1([H])C21CN=NC1(C)C(=O)OC
null
methyl (1R,6S,7S)-3'-methyl-3',5'-dihydrospiro[bicyclo[4.1.0]heptane-7,4'-pyrazole]-3'-carboxylate
null
null
null
InChI=1S/C27H26ClF3IN7O6/c1-2-3-4-5-9-43-10-11-44-26(42)39-22-15(14-35-39)12-17(32)21(20(22)23(33)40)36-25(41)18-13-19(45-27(29,30)31)37-38(18)24-16(28)7-6-8-34-24/h6-8,12-14H,2-5,9-11H2,1H3,(H2,33,40)(H,36,41)
MWHZVBDQUAJLPD-UHFFFAOYSA-N
CCCCCCOCCOC(=O)N1N=CC2=CC(I)=C(NC(=O)C3=CC(OC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(N)=O)=C12
C27H26ClF3IN7O6
null
null
2-(hexyloxy)ethyl 7-carbamoyl-6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-amido]-5-iodo-1H-indazole-1-carboxylate
null
null
null
InChI=1S/C16H13F3N2O/c1-10(22)13-8-12-6-5-11(16(17,18)19)9-21(12)15(13)14-4-2-3-7-20-14/h2-10,22H,1H3
MWIBQKFJYOKJGB-UHFFFAOYSA-N
CC(O)C1=C(N2C=C(C=CC2=C1)C(F)(F)F)C1=CC=CC=N1
C16H13F3N2O
CC(C1=C(N2C=C(C=CC2=C1)C(F)(F)F)C3=CC=CC=N3)O
1-[3-pyridin-2-yl-6-(trifluoromethyl)indolizin-2-yl]ethanol
1-[3-(pyridin-2-yl)-6-(trifluoromethyl)indolizin-2-yl]ethan-1-ol
null
{"wo":1,"us":2}
null
InChI=1S/C24H19F7N6O4S/c1-2-42(39,40)19-17(15-10-36(14-4-5-14)22(35-18(15)38)41-11-23(27,28)20(25)26)34-21-33-8-13(9-37(19)21)12-3-6-16(32-7-12)24(29,30)31/h3,6-10,14,20H,2,4-5,11H2,1H3
MWIHLFMHKHWGBJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=CN=C(C=C1)C(F)(F)F)C1=CN(C2CC2)C(OCC(F)(F)C(F)F)=NC1=O
C24H19F7N6O4S
null
null
1-cyclopropyl-5-[3-(ethanesulfonyl)-6-[6-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,3-tetrafluoropropoxy)-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H17ClFN3OS/c1-18(11-24-8-7-22-12-24)17(14-6-5-13(20)10-15(14)21)23-25-19(18,2)16-4-3-9-26-16/h3-10,12H,11H2,1-2H3
MWIHSDFWXQLSSC-UHFFFAOYSA-N
CC1(CN2C=CN=C2)C(=NOC1(C)C1=CC=CS1)C1=C(F)C=C(Cl)C=C1
C19H17ClFN3OS
null
null
3-(4-chloro-2-fluorophenyl)-4-[(1H-imidazol-1-yl)methyl]-4,5-dimethyl-5-(thiophen-2-yl)-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C22H20F3N7O3S/c1-2-36(34,35)20-18(28-16-9-13(3-7-30(16)20)29-10-15(26)27-12-29)31-11-21(5-6-21)32-8-4-14(22(23,24)25)17(32)19(31)33/h3-4,7-10,12H,2,5-6,11,26H2,1H3
MWIOGRLFYJCBDP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(N)=C1)N1CC2(CC2)N2C=CC(=C2C1=O)C(F)(F)F
C22H20F3N7O3S
CCS(=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(N)=C1)N1CC2(CC2)N2C=CC(=C2C1=O)C(F)(F)F
null
2'-[7-(4-amino-1H-imidazol-1-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-8'-(trifluoromethyl)-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-pyrrolo[1,2-a]pyrazin]-1'-one
null
null
null
InChI=1S/C13H12ClNO6/c1-19-12(17)10-9(11(16)13(18)20-2)7-5-6(14)3-4-8(7)21-15-10/h3-5,9,11,16H,1-2H3/t9-,11-/m0/s1
MWIPTLCTUUQBQN-ONGXEEELSA-N
[H][C@]1([C@H](O)C(=O)OC)C2=CC(Cl)=CC=C2ON=C1C(=O)OC
C13H12ClNO6
[H]C1(C(O)C(=O)OC)C2=CC(Cl)=CC=C2ON=C1C(=O)OC
null
methyl (4S)-6-chloro-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate
null
null
null
InChI=1S/C37H39NO5/c38-23-13-22-33-35(40-25-30-16-7-2-8-17-30)37(42-27-32-20-11-4-12-21-32)36(41-26-31-18-9-3-10-19-31)34(43-33)28-39-24-29-14-5-1-6-15-29/h1-12,14-21,33-37H,13,22,24-28H2/t33-,34-,35-,36-,37-/m1/s1
MWISBRGMTSJPMH-LQHPVFTQSA-N
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)CCC#N)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
C37H39NO5
C1=CC=C(C=C1)COCC2C(C(C(C(O2)CCC#N)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanenitrile
3-[(2R,3R,4R,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]propanenitrile
null
null
null
InChI=1S/C11H11F3N4O3/c1-2-5-4-19-9(20-5)8-15-3-6(16-8)7-17-10(21-18-7)11(12,13)14/h3,5,9H,2,4H2,1H3,(H,15,16)
MWIVVFXREMCLAG-UHFFFAOYSA-N
CCC1COC(O1)C1=NC=C(N1)C1=NOC(=N1)C(F)(F)F
C11H11F3N4O3
null
null
3-[2-(4-ethyl-1,3-dioxolan-2-yl)-1H-imidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C20H23N3O4/c1-13-16(21-17(26-13)15-8-5-4-6-9-15)23-18(27-14(2)24)20(10-7-11-20)12-22(3)19(23)25/h4-6,8-9,18H,7,10-12H2,1-3H3
MWIWZZWDXMCFTP-UHFFFAOYSA-N
CN1CC2(CCC2)C(OC(C)=O)N(C2=C(C)OC(=N2)C2=CC=CC=C2)C1=O
C20H23N3O4
null
null
8-methyl-6-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-7-oxo-6,8-diazaspiro[3.5]nonan-5-yl acetate
null
null
null
InChI=1S/C20H19F6N7O2S2/c1-10(2)12-8-27-37-15(12)16(19(21,22)23)28-29-17(35-20(24,25)26)36-9-13-11(3)6-5-7-14(13)33-18(34)32(4)30-31-33/h5-8,10H,9H2,1-4H3
MWJAWCIBEXJUAL-UHFFFAOYSA-N
CC(C)C1=C(SN=C1)C(=NN=C(OC(F)(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F
C20H19F6N7O2S2
null
null
1-methyl-4-[3-methyl-2-({[(2-{2,2,2-trifluoro-1-[4-(propan-2-yl)-1,2-thiazol-5-yl]ethylidene}hydrazin-1-ylidene)(trifluoromethoxy)methyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H13Cl2NO2.ClH/c1-14-6-2-10(15)7-3-8(12)9(13)4-11(7)16-5-6;/h3-4,6,10,14-15H,2,5H2,1H3;1H/t6-,10-;/m1./s1
MWJCNAUEXOVVDE-XQFVYNHCSA-N
Cl.CN[C@H]1COC2=CC(Cl)=C(Cl)C=C2[C@H](O)C1
C11H14Cl3NO2
null
null
(3R,5R)-7,8-dichloro-3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol hydrochloride
null
null
null
InChI=1S/C25H27N3O2/c1-17-24(19-13-15-28(17)16-14-19)27-25(29)23-12-11-22(30-23)18-7-9-21(10-8-18)26-20-5-3-2-4-6-20/h2-12,17,19,24,26H,13-16H2,1H3,(H,27,29)/t17-,24-/m0/s1
MWJFNSNIOXZXHZ-XDHUDOTRSA-N
C[C@H]1[C@H](NC(=O)C2=CC=C(O2)C2=CC=C(NC3=CC=CC=C3)C=C2)C2CCN1CC2
C25H27N3O2
CC1C(NC(=O)C2=CC=C(O2)C2=CC=C(NC3=CC=CC=C3)C=C2)C2CCN1CC2
5-(4-anilinophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]furan-2-carboxamide
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-(phenylamino)phenyl]furan-2-carboxamide
{"alternativeParents":["CHEMONTID:0004758","CHEMONTID:0000284","CHEMONTID:0004817","CHEMONTID:0002453","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002451","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000415...
{"ep":1,"us":3,"wo":6}
null
InChI=1S/C22H21N2OP/c1-2-3-16-26(25,19-9-5-4-6-10-19)20-14-13-18-12-11-17-8-7-15-23-21(17)22(18)24-20/h4-15H,2-3,16H2,1H3
MWJGSZMYRGBVAT-UHFFFAOYSA-N
CCCC[P](=O)(C1=CC=CC=C1)C1=NC2=C3N=CC=CC3=CC=C2C=C1
C22H21N2OP
null
null
2-[butyl(phenyl)phosphoroso]-1,10-phenanthroline
null
null
null
InChI=1S/C19H13ClF2N2O2/c1-2-8-26-19(25)10-14(17-4-3-5-18(20)24-17)15(11-23)13-9-12(21)6-7-16(13)22/h3-7,9,14-15H,10H2,1H3/t14-,15-/m1/s1
MWJJOAVVHXLLOY-HUUCEWRRSA-N
CC#COC(=O)C[C@H]([C@H](C#N)C1=C(F)C=CC(F)=C1)C1=CC=CC(Cl)=N1
C19H13ClF2N2O2
null
null
prop-1-yn-1-yl (3R,4S)-3-(6-chloropyridin-2-yl)-4-cyano-4-(2,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C48H29N3O2S/c49-30-31-9-26-47-42(27-31)50-48(54-47)36-12-10-32(11-13-36)33-14-20-39(21-15-33)51(40-22-16-34(17-23-40)45-28-37-5-1-3-7-43(37)52-45)41-24-18-35(19-25-41)46-29-38-6-2-4-8-44(38)53-46/h1-29H
MWJKSRYGKRJZSV-UHFFFAOYSA-N
N#CC1=CC=C2SC(=NC2=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=CC=CC=C2O1)C1=CC=C(C=C1)C1=CC2=CC=CC=C2O1
C48H29N3O2S
N#CC1=CC=C2SC(=NC2=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=CC=CC=C2O1)C1=CC=C(C=C1)C1=CC2=CC=CC=C2O1
null
2-(4'-{bis[4-(1-benzofuran-2-yl)phenyl]amino}-[1,1'-biphenyl]-4-yl)-1,3-benzothiazole-5-carbonitrile
null
null
null
InChI=1S/C39H24N4O3.Pt/c1-42-20-18-32(41-42)25-21-30-28-13-5-8-16-35(28)46-39(30)36(22-25)44-27-23-31-29-14-6-7-15-34(29)45-38(31)33(24-27)43(26-11-3-2-4-12-26)37-17-9-10-19-40-37;/h2-21,23H,1H3;/q-2;+2
MWJMEEYSDCFAGB-UHFFFAOYSA-N
CN1C=CC(=N1)C2=CC3=C(C(=[C-]2)OC4=CC5=C(C(=[C-]4)N(C6=CC=CC=C6)C7=CC=CC=N7)OC8=CC=CC=C85)OC9=CC=CC=C93.[Pt+2]
C39H24N4O3Pt
CN1C=CC(=N1)C2=CC3=C(C(=[C-]2)OC4=CC5=C(C(=[C-]4)N(C6=CC=CC=C6)C7=CC=CC=N7)OC8=CC=CC=C85)OC9=CC=CC=C93.[Pt+2]
N-[2-[[2-(1-methylpyrazol-3-yl)-3H-dibenzofuran-3-id-4-yl]oxy]-3H-dibenzofuran-3-id-4-yl]-N-phenylpyridin-2-amine;platinum(2+)
null
null
null
null
InChI=1S/C23H19F5N6O2S2/c24-22(25)36-18-10-16(23(26,27)28)31-34(18)11-17(35)33-8-6-14(7-9-33)20-29-15(12-37-20)19-30-21(38-32-19)13-4-2-1-3-5-13/h1-5,10,12,14,22H,6-9,11H2
MWJVZVLZEXQXOE-UHFFFAOYSA-N
FC(F)OC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NSC(=N1)C1=CC=CC=C1)C(F)(F)F
C23H19F5N6O2S2
null
null
2-[5-(difluoromethoxy)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[4-(5-phenyl-1,2,4-thiadiazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/3C9H6NS.Ir/c3*1-2-5-10-9(3-1)8-4-6-11-7-8;/h3*1-6H;/q3*-1;+3
MWJWSXORDZJFKF-UHFFFAOYSA-N
S1C=CC2=[C-]1[Ir+3]13([C-]4=C(C=CS4)C4=CC=CC=[N]14)([C-]1=C(C=CS1)C1=CC=CC=[N]31)[N]1=CC=CC=C21 |c:1,3,9,15,23,29,37,t:7,13,17,21,27,31,35,39,(10.63,6.98,;10.63,8.53,;9.3,9.31,;7.97,8.53,;7.97,6.98,;5.32,5.43,;5.32,2.33,;6.64,1.55,;6.64,,;3.99,,;3.99,1.55,;7.97,2.33,;9.3,1.55,;10.63,2.33,;10.63,3.88,;9.3,4.65,;7.97,3.8...
C27H18IrN3S3
S1C=CC2=[C-]1[Ir+3]13([C-]4=C(C=CS4)C4=CC=CC=[N]14)([C-]1=C(C=CS1)C1=CC=CC=[N]31)[N]1=CC=CC=C21
null
null
null
null
null
InChI=1S/C39H26N4/c1-4-14-27(15-5-1)31-20-10-11-21-32(31)30-24-25-34-33-22-12-13-23-35(33)43(36(34)26-30)39-41-37(28-16-6-2-7-17-28)40-38(42-39)29-18-8-3-9-19-29/h1-26H
MWJXJAGIEZODQK-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=CC=C2C3=CC4=C(C=C3)C5=CC=CC=C5N4C6=NC(=NC(=N6)C7=CC=CC=C7)C8=CC=CC=C8
C39H26N4
C1=CC=C(C=C1)C2=CC=CC=C2C3=CC4=C(C=C3)C5=CC=CC=C5N4C6=NC(=NC(=N6)C7=CC=CC=C7)C8=CC=CC=C8
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-phenylphenyl)carbazole
2-{[1,1'-biphenyl]-2-yl}-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-carbazole
null
null
null
InChI=1S/C50H26O2/c1-2-11-29-27(10-1)24-39(31-13-4-3-12-30(29)31)40-26-44-49-46-34(15-7-17-36(40)46)35-16-8-18-37-45(38-19-9-21-42(52-44)48(38)50(49)47(35)37)28-22-23-33-32-14-5-6-20-41(32)51-43(33)25-28/h1-26H
MWJXLZOXHNBTET-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=C2C=CC=C3OC4=C5C6=C(C=CC=C6C6=CC=CC1=C6C5=C23)C(=C4)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C50H26O2
null
null
18-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-9-(phenanthren-9-yl)-12-oxaheptacyclo[11.11.1.0²,¹¹.0³,⁸.0⁴,²³.0¹⁷,²⁵.0¹⁹,²⁴]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19(24),20,22-dodecaene
null
null
null
InChI=1S/2C4H9.6CO.2Fe.Sn.2Te/c2*1-3-4-2;6*1-2;;;;;/h2*1,3-4H2,2H3;;;;;;;;;;;/q;;;;;;;;2*+1;;2*-1
MWJYHXKIOKFHQR-UHFFFAOYSA-N
CCCC[Sn]1(CCCC)[Te-]2[Fe+]3(C#[O])(C#[O])(C#[O])[Te-]1[Fe+]23(C#[O])(C#[O])C#[O]
C14H18Fe2O6SnTe2
CCCC[Sn]1(CCCC)[Te-]2[Fe+]3(C#[O])(C#[O])(C#[O])[Te-]1[Fe+]23(C#[O])(C#[O])C#[O]
null
3,3-dibutyl-1,1,1,5,5,5-hexakis(hydroxymethyl)-2,4-ditellura-3-stanna-1,5-diferratricyclo[2.1.0.0²,⁵]pentane-1,5-bis(ylium)-2,4-diuide
null
null
null
InChI=1S/C7H9FN2O2/c1-4(2)12-7-9-3-5(8)6(11)10-7/h3-4H,1-2H3,(H,9,10,11)
MWKGBAZYTSGNLI-UHFFFAOYSA-N
CC(C)OC1=NC=C(F)C(=O)N1
C7H9FN2O2
CC(C)OC1=NC=C(C(=O)N1)F
5-fluoro-2-propan-2-yloxy-1H-pyrimidin-6-one
5-fluoro-2-(propan-2-yloxy)-3,4-dihydropyrimidin-4-one
null
{"jp":1}
null
InChI=1S/C31H32N4O2/c1-19-13-25(29(32)36)14-20(2)26(19)15-21(3)31(37)35-18-24-12-8-7-11-23(24)16-28(35)30-33-17-27(34-30)22-9-5-4-6-10-22/h4-14,17,21,28H,15-16,18H2,1-3H3,(H2,32,36)(H,33,34)/t21-,28-/m0/s1
MWKJHGCDMSYXNW-KMRXNPHXSA-N
CC1=CC(=CC(=C1C[C@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C4=NC=C(N4)C5=CC=CC=C5)C)C(=O)N
C31H32N4O2
CC1=CC(=CC(=C1CC(C)C(=O)N2CC3=CC=CC=C3CC2C4=NC=C(N4)C5=CC=CC=C5)C)C(=O)N
3,5-dimethyl-4-[(2S)-2-methyl-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
3,5-dimethyl-4-[(2S)-2-methyl-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propyl]benzamide
{"alternativeParents":["CHEMONTID:0002955","CHEMONTID:0002811","CHEMONTID:0000178","CHEMONTID:0004209","CHEMONTID:0000321","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C14H15BrNO9P.C3H9N/c15-11-4-1-10(2-5-11)3-6-13(19)24-9-25-14(20)16(7-12(17)18)8-26(21,22)23;1-3(2)4/h1-6H,7-9H2,(H,17,18)(H2,21,22,23);3H,4H2,1-2H3
MWKKHBMDFVZZER-UHFFFAOYSA-N
CC(C)N.OC(=O)CN(C[P](O)(O)=O)C(=O)OCOC(=O)C=CC1=CC=C(Br)C=C1
C17H24BrN2O9P
null
null
2-{[({[3-(4-bromophenyl)prop-2-enoyl]oxy}methoxy)carbonyl](phosphonomethyl)amino}acetic acid; propan-2-amine
null
null
null