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/C20H24N4O3/c1-12(2)22-18(25)9-15-10-21-20(27)17-8-14(11-24(15)17)23-19(26)16-7-5-4-6-13(16)3/h4-8,11-12,15H,9-10H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)
BDXMLVQRGQTVIV-UHFFFAOYSA-N
CC(C)NC(=O)CC1CNC(=O)C2=CC(NC(=O)C3=C(C)C=CC=C3)=CN12
C20H24N4O3
null
null
2-methyl-N-(1-oxo-4-{[(propan-2-yl)carbamoyl]methyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-7-yl)benzamide
null
null
null
InChI=1S/C18H28F6O3Si/c1-15(2,3)28(4,5)27-16-9-7-6-8-11(16)10-12(16)13(25)26-14(17(19,20)21)18(22,23)24/h11-12,14H,6-10H2,1-5H3/t11-,12+,16+/m0/s1
BDXOSVKOYLUDRG-KELRZFQCSA-N
[H][C@]12C[C@H](C(=O)OC(C(F)(F)F)C(F)(F)F)[C@]1(CCCC2)O[Si](C)(C)C(C)(C)C
C18H28F6O3Si
null
null
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[(tert-butyldimethylsilyl)oxy]bicyclo[4.2.0]octane-7-carboxylate
null
null
null
InChI=1S/C8H14O5/c1-2-12-8(11)4-6-13-7(10)3-5-9/h9H,2-6H2,1H3
BDXPFNTVEXABCQ-UHFFFAOYSA-N
CCOC(=O)CCOC(=O)CCO
C8H14O5
CCOC(=O)CCOC(=O)CCO
(3-ethoxy-3-oxopropyl) 3-hydroxypropanoate
3-ethoxy-3-oxopropyl 3-hydroxypropanoate
null
null
null
InChI=1S/C16H10ClNO3/c17-11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-14(16(20)21)8-15(12)19/h1-8H,(H,18,19)(H,20,21)
BDXPHCOLZBZWCH-UHFFFAOYSA-N
OC(=O)C1=NC2=C(C=CC(=C2)C2=CC=C(Cl)C=C2)C(O)=C1
C16H10ClNO3
OC(=O)C1=NC2=C(C=CC(=C2)C2=CC=C(Cl)C=C2)C(O)=C1
null
7-(4-chlorophenyl)-4-hydroxyquinoline-2-carboxylic acid
null
null
null
InChI=1S/C13H14N4O2S/c1-16(2)8-3-4-14-12-9(8)10-11(20-12)13(19)17(5-6-18)7-15-10/h3-4,7,18H,5-6H2,1-2H3
BDXQWNAQDHLTOB-UHFFFAOYSA-N
CN(C)C1=C2C3=C(C(=O)N(C=N3)CCO)SC2=NC=C1
C13H14N4O2S
CN(C)C1=C2C3=C(C(=O)N(C=N3)CCO)SC2=NC=C1
13-(dimethylamino)-5-(2-hydroxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
13-(dimethylamino)-5-(2-hydroxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,9,11-pentaen-6-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000344","CHEMONTID:0003901","CHEMONTID:0000291","CHEMONTID:0000283","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Thienopyrimidine...
{"wo":2,"ep":2,"us":6}
null
InChI=1S/C17H17F3N2O3S2/c1-9(2)21-15(24)11-8-26-16(25-3)13(11)22-14(23)10-6-4-5-7-12(10)27-17(18,19)20/h4-9H,1-3H3,(H,21,24)(H,22,23)
BDXULIRPZPHZMD-UHFFFAOYSA-N
COC1=C(NC(=O)C2=C(SC(F)(F)F)C=CC=C2)C(=CS1)C(=O)NC(C)C
C17H17F3N2O3S2
COC1=C(NC(=O)C2=C(SC(F)(F)F)C=CC=C2)C(=CS1)C(=O)NC(C)C
null
5-methoxy-N-(propan-2-yl)-4-{2-[(trifluoromethyl)sulfanyl]benzamido}thiophene-3-carboxamide
null
null
null
InChI=1S/C18H14Cl2F3N3O2/c1-2-26-10-17(18(21,22)23,8-7-11-4-3-9-28-11)14-13(24-16(26)25-27)6-5-12(19)15(14)20/h3-6,9,27H,2,10H2,1H3,(H,24,25)/t17-/m0/s1
BDXVLEBYHXMVBJ-KRWDZBQOSA-N
CCN1C[C@@](C#CC2=CC=CO2)(C2=C(Cl)C(Cl)=CC=C2NC1=NO)C(F)(F)F
C18H14Cl2F3N3O2
CCN1CC(C#CC2=CC=CO2)(C2=C(Cl)C(Cl)=CC=C2NC1=NO)C(F)(F)F
null
N-[(5R)-6,7-dichloro-3-ethyl-5-[2-(furan-2-yl)ethynyl]-5-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C30H32N2O4S4/c1-7-35-25-15-37-13-21(25)29(33)31-23-9-17(3)19(5)11-27(23)39-40-28-12-20(6)18(4)10-24(28)32-30(34)22-14-38-16-26(22)36-8-2/h9-16H,7-8H2,1-6H3,(H,31,33)(H,32,34)
BDYFALDHHGQJFN-UHFFFAOYSA-N
CCOC1=CSC=C1C(=O)NC1=C(SSC2=C(NC(=O)C3=CSC=C3OCC)C=C(C)C(C)=C2)C=C(C)C(C)=C1
C30H32N2O4S4
null
null
4-ethoxy-N-(2-{[2-(4-ethoxythiophene-3-amido)-4,5-dimethylphenyl]disulfanyl}-4,5-dimethylphenyl)thiophene-3-carboxamide
null
null
null
InChI=1S/C17H17FIN/c1-3-12(2)13-4-6-14(7-5-13)16(18)10-15-8-9-20-11-17(15)19/h4-12H,3H2,1-2H3
BDYINWKFVHUPKU-UHFFFAOYSA-N
CCC(C)C1=CC=C(C=C1)C(F)=CC1=CC=NC=C1I
C17H17FIN
null
null
4-{2-[4-(butan-2-yl)phenyl]-2-fluoroethenyl}-3-iodopyridine
null
null
null
InChI=1S/C14H19ClN4O2S/c1-5-18-13(16)9(3)11(17-18)12-10(15)6-8(2)14(22)19(12)21-7-20-4/h6H,5,7,16H2,1-4H3
BDYJXDVWIPRKIA-UHFFFAOYSA-N
CCN1N=C(C(C)=C1N)C1=C(Cl)C=C(C)C(=S)N1OCOC
C14H19ClN4O2S
null
null
6-(5-amino-1-ethyl-4-methyl-1H-pyrazol-3-yl)-5-chloro-1-(methoxymethoxy)-3-methyl-1,2-dihydropyridine-2-thione
null
null
null
InChI=1S/C32H44N2O4S/c35-30(37-20-5-2-6-21-38-32(36)29-16-10-22-39-29)17-7-15-28-27-14-9-19-33-18-8-13-26(31(27)33)24-34(28)23-25-11-3-1-4-12-25/h1,3-4,10-12,16,22,26-28,31H,2,5-9,13-15,17-21,23-24H2/t26-,27+,28+,31-/m0/s1
BDYKGNXKRCIQCT-INXMUBLWSA-N
[H][C@]12CCCN3CCC[C@]([H])([C@@H](CCCC(=O)OCCCCCOC(=O)C4=CC=CS4)N(CC4=CC=CC=C4)C1)[C@]23[H]
C32H44N2O4S
[H]C12CCCN3CCCC([H])(C(CCCC(=O)OCCCCCOC(=O)C4=CC=CS4)N(CC4=CC=CC=C4)C1)C23[H]
null
5-(thiophene-2-carbonyloxy)pentyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.0⁵,¹³]tridecan-6-yl]butanoate
null
null
null
InChI=1S/C28H20ClFO3/c29-23-15-21(25-8-4-5-9-27(25)33-18-19-6-2-1-3-7-19)14-22(16-23)26-17-24(30)12-10-20(26)11-13-28(31)32/h1-17H,18H2,(H,31,32)
BDYPIVVVLLAYKC-UHFFFAOYSA-N
OC(=O)C=CC1=C(C=C(F)C=C1)C1=CC(=CC(Cl)=C1)C1=C(OCC2=CC=CC=C2)C=CC=C1
C28H20ClFO3
null
null
3-{2-[2'-(benzyloxy)-5-chloro-[1,1'-biphenyl]-3-yl]-4-fluorophenyl}prop-2-enoic acid
null
null
null
InChI=1S/C13H26O2S/c1-3-5-6-7-8-9-10-11-12-13-16(14,15)4-2/h11-12H,3-10,13H2,1-2H3
BDYTXVXHNDLOFX-UHFFFAOYSA-N
CCCCCCCCC=CC[S](=O)(=O)CC
C13H26O2S
null
null
1-(ethanesulfonyl)undec-2-ene
null
null
null
InChI=1S/C21H18F4N8O2/c1-3-4-16-17(7-8-18(27-16)35-11-21(23,24)25)33-12-26-19(28-33)13-5-6-15(22)14(9-13)10-32-20(34)31(2)29-30-32/h3,5-9,12H,1,4,10-11H2,2H3
BDYWHTXFZXCLBG-UHFFFAOYSA-N
CN1N=NN(CC2=C(F)C=CC(=C2)C2=NN(C=N2)C2=C(CC=C)N=C(OCC(F)(F)F)C=C2)C1=O
C21H18F4N8O2
null
null
1-[(2-fluoro-5-{1-[2-(prop-2-en-1-yl)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-1H-1,2,4-triazol-3-yl}phenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18Cl2N4OS.2ClH/c1-24(15-8-4-5-9-21-15)10-11-25-14-7-3-2-6-13(14)12-26-18-22-16(19)17(20)23-18;;/h2-9H,10-12H2,1H3,(H,22,23);2*1H
BDZFHBNHHMGPBI-UHFFFAOYSA-N
CN(CCOC1=C(CSC2=NC(Cl)=C(Cl)N2)C=CC=C1)C1=CC=CC=N1.Cl.Cl
C18H20Cl4N4OS
CN(CCOC1=CC=CC=C1CSC2=NC(=C(N2)Cl)Cl)C3=CC=CC=N3.Cl.Cl
N-[2-[2-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine;dihydrochloride
N-[2-(2-{[(4,5-dichloro-1H-imidazol-2-yl)sulfanyl]methyl}phenoxy)ethyl]-N-methylpyridin-2-amine dihydrochloride
null
null
null
InChI=1S/2C4H12N2.ClH.2Cl.Co/c2*1-2-6-4-3-5;;;;/h2*6H,2-5H2,1H3;1H;;;/q;;;2*-1;+3/p-1
BDZGMFDJMZHALO-UHFFFAOYSA-M
[Cl-].CC[NH]1CC[NH2][Co+3]11([Cl-])([Cl-])[NH2]CC[NH]1CC
C8H24Cl3CoN4
[Cl-].CC[NH]1CC[NH2][Co+3]11([Cl-])([Cl-])[NH2]CC[NH]1CC
null
null
null
null
null
InChI=1S/C19H23NO3/c1-2-23-19(22)15-13-17(20-11-7-6-10-16(15)20)18(21)12-14-8-4-3-5-9-14/h6-7,10-11,13-14H,2-5,8-9,12H2,1H3
BDZGVATZFFUUKI-UHFFFAOYSA-N
CCOC(=O)C1=C2C=CC=CN2C(=C1)C(=O)CC3CCCCC3
C19H23NO3
CCOC(=O)C1=C2C=CC=CN2C(=C1)C(=O)CC3CCCCC3
ethyl 3-(2-cyclohexylacetyl)indolizine-1-carboxylate
ethyl 3-(2-cyclohexylacetyl)indolizine-1-carboxylate
null
null
null
InChI=1S/C39H35N3O5S2/c1-43-36-31-23-24-42(35(31)40-37(41-36)49-2)34-25-32(47-38(48)45-30-21-13-6-14-22-30)33(46-34)26-44-39(27-15-7-3-8-16-27,28-17-9-4-10-18-28)29-19-11-5-12-20-29/h3-24,32-34H,25-26H2,1-2H3/t32-,33+,34+/m0/s1
BDZJZYPJFJJLNN-LBFZIJHGSA-N
COC1=C2C=CN([C@H]3C[C@H](OC(=S)OC4=CC=CC=C4)[C@@H](COC(C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)O3)C2=NC(SC)=N1
C39H35N3O5S2
COC1=C2C=CN(C3CC(OC(=S)OC4=CC=CC=C4)C(COC(C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)O3)C2=NC(SC)=N1
null
{[(2R,3S,5R)-5-[4-methoxy-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[(triphenylmethoxy)methyl]oxolan-3-yl]oxy}(phenoxy)methanethione
null
null
null
InChI=1S/C20H16O4/c1-13(21)24-20-17(12-11-14-7-3-2-4-8-14)18(22)15-9-5-6-10-16(15)19(20)23/h2-10H,11-12H2,1H3
BDZMBDZCHMJZEH-UHFFFAOYSA-N
CC(=O)OC1=C(CCC2=CC=CC=C2)C(=O)C2=CC=CC=C2C1=O
C20H16O4
null
null
1,4-dioxo-3-(2-phenylethyl)-1,4-dihydronaphthalen-2-yl acetate
null
null
null
InChI=1S/C37H35ClF7N9O/c1-15-24(37(43,44)45)28(49-33(47)26(15)39)22-25(38)30-23-29(27(22)40)50-35(55-14-36-8-4-10-53(36)13-17(12-36)31(41)42)51-34(23)54(20-11-19(20)52(30)2)18-6-3-5-16-7-9-48-32(46)21(16)18/h7,9,18-20H,3-6,8,10-14H2,1-2H3,(H2,46,48)(H2,47,49)/t18?,19?,20?,36-/m0/s1
BDZWZZVLVBMIMO-TYJHXZCMSA-N
[H]C12CC1([H])N(C1CCCC3=CC=NC(N)=C13)C1=NC(OC[C@@]34CCCN3CC(C4)=C(F)F)=NC3=C(F)C(=C(Cl)C(N2C)=C13)C1=C(C(C)=C(F)C(N)=N1)C(F)(F)F
C37H35ClF7N9O
null
null
8-(3-{[(7aS)-2-(difluoromethylidene)-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-[6-amino-5-fluoro-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-8-chloro-6-fluoro-10-methyl-2,4,10,14-tetraazatetracyclo[7.5.1.0⁵,¹⁵.0¹¹,¹³]pentadeca-1,3,5,7,9(15)-pentaen-14-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine
null
null
null
InChI=1S/C15H13ClN2O3.C14H20ClNO2/c1-7-14(19)13(15(20)18(3)17-7)12-8(2)21-11-5-4-9(16)6-10(11)12;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h4-6,19H,1-3H3;6-8H,4-5,9-10H2,1-3H3
BEABOWNSBTVYDC-UHFFFAOYSA-N
CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl.CN1N=C(C)C(O)=C(C2=C(C)OC3=CC=C(Cl)C=C23)C1=O
C29H33Cl2N3O5
null
null
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide; 4-(5-chloro-2-methyl-1-benzofuran-3-yl)-5-hydroxy-2,6-dimethyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C30H32F3N7O3S.C2HF3O2/c1-29(2)27(42)40(22-6-8-23(9-7-22)44-30(31,32)33)28(43)39(29)20-21-10-13-34-24(19-21)36-26(41)11-14-37-15-17-38(18-16-37)25-5-3-4-12-35-25;3-2(4,5)1(6)7/h3-10,12-13,19H,11,14-18,20H2,1-2H3,(H,34,36,41);(H,6,7)
BEAIKISEMTZMPS-UHFFFAOYSA-N
CC1(C(=O)N(C(=O)N1CC2=CC(=NC=C2)NC(=O)CCN3CCN(CC3)C4=CC=CC=N4)C5=CC=C(C=C5)SC(F)(F)F)C.C(=O)(C(F)(F)F)O
C32H33F6N7O5S
CC1(C(=O)N(C(=O)N1CC2=CC(=NC=C2)NC(=O)CCN3CCN(CC3)C4=CC=CC=N4)C5=CC=C(C=C5)SC(F)(F)F)C.C(=O)(C(F)(F)F)O
N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridin-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid
N-{4-[(5,5-dimethyl-2,4-dioxo-3-{4-[(trifluoromethyl)sulfanyl]phenyl}imidazolidin-1-yl)methyl]pyridin-2-yl}-3-[4-(pyridin-2-yl)piperazin-1-yl]propanamide; trifluoroacetic acid
null
null
null
InChI=1S/C28H25ClF2IN7O6/c1-43-12-20(40)44-13-38-23-14(11-34-38)8-16(32)22(21(23)26(42)35-18-10-28(18)5-3-6-28)36-25(41)17-9-19(45-27(30)31)37-39(17)24-15(29)4-2-7-33-24/h2,4,7-9,11,18,27H,3,5-6,10,12-13H2,1H3,(H,35,42)(H,36,41)
BEANHDGFQDNEAC-UHFFFAOYSA-N
COCC(=O)OCN1N=CC2=CC(I)=C(NC(=O)C3=CC(OC(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CCC3)=C12
C28H25ClF2IN7O6
null
null
{6-[1-(3-chloropyridin-2-yl)-3-(difluoromethoxy)-1H-pyrazole-5-amido]-5-iodo-7-({spiro[2.3]hexan-1-yl}carbamoyl)-1H-indazol-1-yl}methyl 2-methoxyacetate
null
null
null
InChI=1S/C31H31F2N3O2/c32-29(33)23-9-11-24(12-10-23)31-26(22-7-3-1-4-8-22)18-25(13-16-36-14-5-2-6-15-36)30(31,37)28-27(38-31)17-21(19-34)20-35-28/h1,3-4,7-12,17,20,25-26,29,37H,2,5-6,13-16,18H2/t25-,26-,30+,31-/m0/s1
BEAQXYQTNLHZPA-KTQSXMKOSA-N
O[C@@]12[C@@H](CCN3CCCCC3)C[C@@H](C3=CC=CC=C3)[C@@]1(OC1=CC(=CN=C21)C#N)C1=CC=C(C=C1)C(F)F
C31H31F2N3O2
null
null
(2R,3R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2-hydroxy-5-phenyl-3-[2-(piperidin-1-yl)ethyl]-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C23H19ClF3N9O3S/c1-3-6-34-19(37)15(11-30-22(34)36-12-13(8-31-36)23(25,26)27)17-20(40(38,39)4-2)35-7-5-16(32-21(35)33-17)18-28-9-14(24)10-29-18/h5,7-12H,3-4,6H2,1-2H3
BEATXEKKXMAZJE-UHFFFAOYSA-N
CCCN1C(=O)C(=CN=C1N1C=C(C=N1)C(F)(F)F)C1=C(N2C=CC(=NC2=N1)C1=NC=C(Cl)C=N1)[S](=O)(=O)CC
C23H19ClF3N9O3S
null
null
5-[7-(5-chloropyrimidin-2-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-3-propyl-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H29N5O2/c1-4-5-18(21(27)28)19(20-22-24-25-23-20)14-15-6-8-16(9-7-15)17-10-12-26(2,3)13-11-17/h6-10,18-19H,4-5,11-14H2,1-3H3,(H-,22,23,24,25,27,28)/t18-,19-/m0/s1
BEAUWEKPKKGDTI-OALUTQOASA-N
CCC[C@@H]([C@H](CC1=CC=C(C=C1)C1=CC[N+](C)(C)CC1)C1=NN=NN1)C([O-])=O
C21H29N5O2
CCCC(C(CC1=CC=C(C=C1)C1=CC[N+](C)(C)CC1)C1=NN=NN1)C([O-])=O
(2S)-2-[(1S)-2-[4-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate
4-{4-[(2S,3S)-3-carboxylato-3-propyl-2-(1H-1,2,3,4-tetrazol-5-yl)propyl]phenyl}-1,1-dimethyl-1,2,3,6-tetrahydropyridin-1-ium
null
{"wo":1}
null
InChI=1S/C24H26ClN3O3/c25-21-3-4-22(26-15-21)17-31-23-7-10-28(24(30)14-23)9-5-18-1-2-19-6-8-27(11-12-29)16-20(19)13-18/h1-4,7,10,13-15,29H,5-6,8-9,11-12,16-17H2
BEAXNLXCFLFAJH-UHFFFAOYSA-N
OCCN1CCC2=CC=C(CCN3C=CC(OCC4=CC=C(Cl)C=N4)=CC3=O)C=C2C1
C24H26ClN3O3
null
null
4-[(5-chloropyridin-2-yl)methoxy]-1-{2-[2-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]ethyl}-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C24H15Cl2F3N2O4/c25-15-7-13(8-16(26)11-15)17(19(12-30)14-9-20(27)23(29)21(28)10-14)5-6-35-24(32)18-3-1-2-4-22(18)31(33)34/h1-4,7-11,17,19H,5-6H2/t17-,19+/m1/s1
BEBCACXCNFADLF-MJGOQNOKSA-N
FC1=CC(=CC(F)=C1F)[C@H](C#N)[C@H](CCOC(=O)C1=C(C=CC=C1)[N](=O)=O)C1=CC(Cl)=CC(Cl)=C1
C24H15Cl2F3N2O4
null
null
(3S,4R)-4-cyano-3-(3,5-dichlorophenyl)-4-(3,4,5-trifluorophenyl)butyl 2-nitrobenzoate
null
null
null
InChI=1S/C23H19Cl2F5N6O2S/c1-4-38-21-18(19(20(26)27)34(2)31-21)11-8-13(23(28,29)30)17(9-15(11)25)39-10-12-14(24)6-5-7-16(12)36-22(37)35(3)32-33-36/h5-9,20H,4,10H2,1-3H3
BEBCTIXPUATRMV-UHFFFAOYSA-N
CCOC1=NN(C)C(C(F)F)=C1C1=CC(=C(SCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C23H19Cl2F5N6O2S
null
null
1-{3-chloro-2-[({5-chloro-4-[5-(difluoromethyl)-3-ethoxy-1-methyl-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H30N4O9/c1-15(30)27-21-19(31)6-5-7-20(21)38-13-4-3-12-26-22(32)18(29-25(36)37-2)14-16-8-10-17(11-9-16)28-23(33)24(34)35/h5-11,18,31H,3-4,12-14H2,1-2H3,(H,26,32)(H,27,30)(H,28,33)(H,29,36)(H,34,35)/t18-/m0/s1
BEBFXQHEOYPOBI-SFHVURJKSA-N
COC(=O)N[C@@H](CC1=CC=C(NC(=O)C(O)=O)C=C1)C(=O)NCCCCOC1=C(NC(C)=O)C(O)=CC=C1
C25H30N4O9
COC(=O)NC(CC1=CC=C(NC(=O)C(O)=O)C=C1)C(=O)NCCCCOC1=C(NC(C)=O)C(O)=CC=C1
null
({4-[(2S)-2-{[4-(2-acetamido-3-hydroxyphenoxy)butyl]carbamoyl}-2-[(methoxycarbonyl)amino]ethyl]phenyl}carbamoyl)formic acid
null
null
null
InChI=1S/C26H20ClO2P/c27-23-18-16-20(17-19-23)25-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)30(28,29-25)24-14-8-3-9-15-24/h1-19,25H
BEBHJKITYAYQDY-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1O[P](=O)(C2=CC=CC=C2)C1(C1=CC=CC=C1)C1=CC=CC=C1
C26H20ClO2P
null
null
4-(4-chlorophenyl)-2,3,3-triphenyl-1,2λ⁵-oxaphosphetan-2-one
null
null
null
InChI=1S/C25H31N5O7/c1-28(18-5-3-2-4-6-18)22(34)23(37-24(35)17-11-19(31)21(33)20(32)12-17)30-9-8-29(25(30)27-15-26)13-16-7-10-36-14-16/h2-6,11,16,19-21,23,31-33H,7-10,12-14H2,1H3/b27-25+/t16?,19-,20-,21-,23?/m1/s1
BEBIJQNCYJHJNL-LQFBKVHGSA-N
CN(C(=O)C(OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCN(CC2CCOC2)\C1=N/C#N)C1=CC=CC=C1
C25H31N5O7
CN(C(=O)C(OC(=O)C1=CC(O)C(O)C(O)C1)N1CCN(CC2CCOC2)C1=NC#N)C1=CC=CC=C1
null
[(2E)-2-(cyanoimino)-3-[(oxolan-3-yl)methyl]imidazolidin-1-yl][methyl(phenyl)carbamoyl]methyl (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
null
null
null
InChI=1S/C28H30N3.2C23H24N3.Ir/c1-27(2,3)16-18-11-14-22-24(15-18)31-23-10-8-7-9-20(23)25-21(26(31)30-22)13-12-19(29-25)17-28(4,5)6;2*1-15(2)20-7-6-8-21(16(3)4)23(20)22-14-26(25-17(22)5)19-11-9-18(13-24)10-12-19;/h7-12,14-15H,16-17H2,1-6H3;2*6-11,14-16H,1-5H3;/q3*-1;+3
BEBIZWSTJBFHTO-UHFFFAOYSA-N
C12=CC=C(C=[C-]1[Ir+3]13([C-]4=CC(=CC=C4N4[N]1=C(C(C1=C(C=CC=C1C(C)C)C(C)C)=C4)C)C#N)([C-]1=CC(CC(C)(C)C)=NC4=C1C1=[N]3C3=CC=C(CC(C)(C)C)C=C3N1C1=CC=CC=C41)[N]1=C(C(C3=C(C=CC=C3C(C)C)C(C)C)=CN21)C)C#N
C74H78IrN9
null
null
null
null
null
null
InChI=1S/C26H16IN3OS/c27-17-10-12-20-19(14-17)26(31)30(25(29-20)16-6-2-1-3-7-16)18-11-13-24-22(15-18)28-21-8-4-5-9-23(21)32-24/h1-15,28H
BEBJRFOCSLSROZ-UHFFFAOYSA-N
IC1=CC=C2N=C(N(C(=O)C2=C1)C1=CC=C2SC3=CC=CC=C3NC2=C1)C1=CC=CC=C1
C26H16IN3OS
null
null
6-iodo-3-(10H-phenothiazin-2-yl)-2-phenyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C20H22N4OS2/c1-26-20-23-16(12-8-4-2-5-9-12)14-15(21)17(27-19(14)24-20)18(25)22-13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11,21H2,1H3,(H,22,25)
BEBKZZPAEMCRMR-UHFFFAOYSA-N
CSC1=NC(=C2C(N)=C(SC2=N1)C(=O)NC1CCCCC1)C1=CC=CC=C1
C20H22N4OS2
CSC1=NC(=C2C(=C(SC2=N1)C(=O)NC3CCCCC3)N)C4=CC=CC=C4
5-amino-N-cyclohexyl-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
5-amino-N-cyclohexyl-2-(methylsulfanyl)-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
{"alternativeParents":["CHEMONTID:0002020","CHEMONTID:0001321","CHEMONTID:0002018","CHEMONTID:0004817","CHEMONTID:0003863","CHEMONTID:0001936","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:000032...
{"ep":1,"us":3}
null
InChI=1S/C29H39ClN4O/c1-2-3-16-31-17-20-33-22-34(25-9-5-4-6-10-25)29(28(33)35)14-18-32(19-15-29)27-11-7-8-23-12-13-24(30)21-26(23)27/h4-6,9-10,12-13,21,27,31H,2-3,7-8,11,14-20,22H2,1H3
BEBLFDYTZHKBFQ-UHFFFAOYSA-N
CCCCNCCN1CN(C2=CC=CC=C2)C2(CCN(CC2)C2CCCC3=CC=C(Cl)C=C23)C1=O
C29H39ClN4O
CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4ccc(Cl)cc43)CC2)C1=O
3-[2-(butylamino)ethyl]-8-(7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
3-[2-(butylamino)ethyl]-8-(7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
{"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0000060","CHEMONTID:0000130","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0001149","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:000183...
null
null
InChI=1S/C16H15BrN2O5/c17-10-7-18-15(19-8-10)24-13-4-1-3-11-12(21)9-23-16(22,14(11)13)5-2-6-20/h1,3-4,7-8,20,22H,2,5-6,9H2
BEBNCAYKBUPCLK-UHFFFAOYSA-N
OCCCC1(O)OCC(=O)C2=CC=CC(OC3=NC=C(Br)C=N3)=C12
C16H15BrN2O5
null
null
8-[(5-bromopyrimidin-2-yl)oxy]-1-hydroxy-1-(3-hydroxypropyl)-3,4-dihydro-1H-2-benzopyran-4-one
null
null
null
InChI=1S/C18H15P.C10H15.C8H7.NO.W.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-7(2)9(4)10(5)8(6)3;1-2-8-6-4-3-5-7-8;1-2;;/h1-15H;1-5H3;3-7H,1H2;;;/q;2*-1;2*+1;/i;;;;;1+1
BEBOBFNDPPOELI-PUQAOBSFSA-N
[W++]1234([C]5(C)=[C]1([C]2(=[C]3(C)[C-]45C)C)C)([C-](C1=CC=CC=C1)=C)([N]#[O+])([2H-])[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:19,21,31,33,38,40,45,47,t:17,29,36,43,(6.2,7.89,;9.04,11.63,;10.43,11.9,;7.25,10.58,;5.16,10.58,;3.36,11.63,;1.97,11.9,;6.2,13.27,;6.2,14.69,;5.53,11.95,;6.88,11.95,;3.38,7.64,;2.67,6.42,;2....
C36H38NOPW
[W++]1234([C]5(C)=[C]1([C]2(=[C]3(C)[C-]45C)C)C)([C-](C1=CC=CC=C1)=C)([N]#[O+])([2H-])[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C19H18Cl2N4O2/c1-11-7-15(19(26)27-2)25(9-11)16-8-14(24-6-5-22-10-24)12-3-4-13(20)17(21)18(12)23-16/h3-6,8,10-11,15H,7,9H2,1-2H3/t11-,15-/m0/s1
BEBPRZXFJYPVNV-NHYWBVRUSA-N
C[C@H]1C[C@H](N(C1)C2=NC3=C(C=CC(=C3Cl)Cl)C(=C2)N4C=CN=C4)C(=O)OC
C19H18Cl2N4O2
CC1CC(N(C1)C2=NC3=C(C=CC(=C3Cl)Cl)C(=C2)N4C=CN=C4)C(=O)OC
methyl (2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylate
methyl (2S,4S)-1-[7,8-dichloro-4-(1H-imidazol-1-yl)quinolin-2-yl]-4-methylpyrrolidine-2-carboxylate
null
null
null
InChI=1S/C13H11F6NOS3/c1-2-23(21)12-8-20-7-11(14)13(12)22-9-3-5-10(6-4-9)24(15,16,17,18)19/h3-8H,2H2,1H3
BEBQTYRLLRWKFW-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(F)=C1SC1=CC=C(C=C1)[S](F)(F)(F)(F)F
C13H11F6NOS3
null
null
3-(ethanesulfinyl)-5-fluoro-4-{[4-(pentafluoro-λ⁶-sulfanyl)phenyl]sulfanyl}pyridine
null
null
null
InChI=1S/C66H87N17O16/c1-3-35(2)55(65(99)76-44(19-12-26-73-66(71)72)58(92)77-46(56(70)90)28-36-13-6-4-7-14-36)83-59(93)45(24-25-54(88)89)75-60(94)47(29-37-15-8-5-9-16-37)79-64(98)51(34-84)82-63(97)50(32-53(69)87)81-61(95)48(30-39-33-74-43-18-11-10-17-41(39)43)80-62(96)49(31-52(68)86)78-57(91)42(67)27-38-20-22-40(85)23-...
BEBRGJJEHGZBCE-WIOWUVBRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
C66H87N17O16
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-{[(1S,2S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-met...
null
null
null
InChI=1S/C26H26F2N4O4/c1-4-15-13-36-24(25(27)28)23(15)17-10-11-22(18(12-17)16-8-9-16)35-14-19-20(6-5-7-21(19)34-3)32-26(33)31(2)29-30-32/h5-7,10-13,16,25H,4,8-9,14H2,1-3H3
BEBSKKXOLQEQJL-UHFFFAOYSA-N
CCC1=COC(C(F)F)=C1C1=CC(C2CC2)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1
C26H26F2N4O4
null
null
1-[2-({2-cyclopropyl-4-[2-(difluoromethyl)-4-ethylfuran-3-yl]phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C50H75N11O16/c1-25(2)22-36(60-49(75)41(28(5)62)61-45(71)35(18-19-39(53)65)57-43(69)33(52)17-20-40(66)67)47(73)59-38(24-30-11-15-32(64)16-12-30)48(74)58-37(23-29-9-13-31(63)14-10-29)46(72)54-26(3)42(68)56-34(8-6-7-21-51)44(70)55-27(4)50(76)77/h9-16,25-28,33-38,41,62-64H,6-8,17-24,51-52H2,1-5H3,(H2,53,65)(H,54,7...
BEBSXJNMZRTDSI-DTIVVRKRSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
C50H75N11O16
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C24H21ClF3N7O2S/c1-34(2)23-32-16-8-13(21(36)30-11-12-5-6-12)15(9-18(16)38-23)31-22(37)17-10-19(24(26,27)28)33-35(17)20-14(25)4-3-7-29-20/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,30,36)(H,31,37)
BEBUHRKMFGEQKK-UHFFFAOYSA-N
CN(C)C1=NC2=CC(C(=O)NCC3CC3)=C(NC(=O)C3=CC(=NN3C3=C(Cl)C=CC=N3)C(F)(F)F)C=C2S1
C24H21ClF3N7O2S
CN(C)C1=NC2=CC(C(=O)NCC3CC3)=C(NC(=O)C3=CC(=NN3C3=C(Cl)C=CC=N3)C(F)(F)F)C=C2S1
null
6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-N-(cyclopropylmethyl)-2-(dimethylamino)-1,3-benzothiazole-5-carboxamide
null
null
null
InChI=1S/C20H15F3N6O3/c1-28-20(30)29(27-26-28)16-5-3-4-13(21)12(16)10-32-19-24-9-8-15(25-19)11-6-7-14(22)17(23)18(11)31-2/h3-9H,10H2,1-2H3
BEBUWTIUIPIGKK-UHFFFAOYSA-N
COC1=C(C=CC(F)=C1F)C1=NC(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=NC=C1
C20H15F3N6O3
null
null
1-[2-({[4-(3,4-difluoro-2-methoxyphenyl)pyrimidin-2-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C14H14N4.2C14H10O4.2CH4O.H2O.2Zn/c2*1-11(13-3-7-15-8-4-13)17-18-12(2)14-5-9-16-10-6-14;2*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;2*1-2;;;/h2*3-10H,1-2H3;2*1-8H,(H,15,16)(H,17,18);2*2H,1H3;1H2;;/q;;;;;;;2*+2/p-4/b2*17-11+,18-12+;;;;;;;
BEBXKTGDZOJQMU-XBGAEQFASA-J
O.C\C(=N/N=C(\C)C1=CC=[N]([Zn++][O-]C(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C([O-])=O)C=C1)C1=CC=NC=C1.C\C(=N/N=C(\C)C1=CC=[N]([Zn++][O-]C(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C([O-])=O)C=C1)C1=CC=NC=C1.CO.CO
C58H54N8O11Zn2
null
null
null
null
null
null
InChI=1S/C27H35N3O7S/c1-8-35-18(16-12-10-11-13-17(16)34-7)15-37-26-29-23-20(24(32)30(26)14-19(31)28-6)21(27(3,4)5)22(38-23)25(33)36-9-2/h10-13,18H,8-9,14-15H2,1-7H3,(H,28,31)
BEBYTABVTHJJPA-UHFFFAOYSA-N
CCOC(COC1=NC2=C(C(=C(S2)C(=O)OCC)C(C)(C)C)C(=O)N1CC(=O)NC)C1=C(OC)C=CC=C1
C27H35N3O7S
CCOC(COC1=NC2=C(C(=C(S2)C(=O)OCC)C(C)(C)C)C(=O)N1CC(=O)NC)C1=C(OC)C=CC=C1
null
ethyl 5-tert-butyl-2-[2-ethoxy-2-(2-methoxyphenyl)ethoxy]-3-[(methylcarbamoyl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C27H37N2O2P/c1-27(2,3)22-10-8-9-20(17-22)19-32(31,24-11-6-5-7-12-24)28-23-14-15-25-21(18-23)13-16-26(30)29(25)4/h8-10,14-15,17-18,24H,5-7,11-13,16,19H2,1-4H3,(H,28,31)
BEBZNIZXIJTDTB-UHFFFAOYSA-N
CN1C(=O)CCC2=CC(N[P](=O)(CC3=CC(=CC=C3)C(C)(C)C)C3CCCCC3)=CC=C12
C27H37N2O2P
null
null
6-({[(3-tert-butylphenyl)methyl](cyclohexyl)phosphoryl}amino)-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C11H13NO2/c1-11(8-13)7-10(12-14-11)9-5-3-2-4-6-9/h2-6,13H,7-8H2,1H3/i13+2
BECAEFJGIOAKCY-ALWQSETLSA-N
CC1(C[18OH])CC(=NO1)C1=CC=CC=C1
C11H13NO2
null
null
(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methan(¹⁸O)ol
null
null
null
InChI=1S/C20H28O11/c1-8(2)6-10(22)29-16-15-19(3,31-15)14-18(27-5-4-20(14,16)26)30-17-13(25)12(24)11(23)9(7-21)28-17/h4-6,9,11-18,21,23-26H,7H2,1-3H3
BECAVLJYAAGDOW-UHFFFAOYSA-N
CC(=CC(=O)OC1C2C(O2)(C3C1(C=COC3OC4C(C(C(C(O4)CO)O)O)O)O)C)C
C20H28O11
CC(=CC(=O)OC1C2C(O2)(C3C1(C=COC3OC4C(C(C(C(O4)CO)O)O)O)O)C)C
[6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-methylbut-2-enoate
6-hydroxy-2-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-methylbut-2-enoate
null
null
null
InChI=1S/C17H14ClF5O2S2/c1-10-6-14(20)12(8-15(10)27(25)9-17(21,22)23)11-2-3-13(18)16(7-11)26(24)5-4-19/h2-3,6-8H,4-5,9H2,1H3
BECAYGUSOVJNTH-UHFFFAOYSA-N
CC1=C(C=C(C(F)=C1)C1=CC(=C(Cl)C=C1)[S](=O)CCF)[S](=O)CC(F)(F)F
C17H14ClF5O2S2
null
null
4'-chloro-2-fluoro-3'-(2-fluoroethanesulfinyl)-4-methyl-5-(2,2,2-trifluoroethanesulfinyl)-1,1'-biphenyl
null
null
null
InChI=1S/C25H19BrClN7O6/c1-28-24(36)19-20(31-23(35)16-10-18(38-2)32-34(16)22-15(27)5-3-7-29-22)14(26)9-13-11-30-33(21(13)19)12-40-25(37)17-6-4-8-39-17/h3-11H,12H2,1-2H3,(H,28,36)(H,31,35)
BECBKBPYRCYPGS-UHFFFAOYSA-N
CNC(=O)C1=C2N(COC(=O)C3=CC=CO3)N=CC2=CC(Br)=C1NC(=O)C1=CC(OC)=NN1C1=C(Cl)C=CC=N1
C25H19BrClN7O6
null
null
{5-bromo-6-[1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-amido]-7-(methylcarbamoyl)-1H-indazol-1-yl}methyl furan-2-carboxylate
null
null
null
InChI=1S/C16H17ClN4O7S/c1-26-16(8-11(20-28-16)9-3-2-4-10(17)7-9)15(23)19-13-6-5-12(27-13)14(22)21-29(18,24)25/h2-5,7,13H,6,8H2,1H3,(H,19,23)(H,21,22)(H2,18,24,25)
BECBXMKGKFVABG-UHFFFAOYSA-N
COC1(CC(=NO1)C1=CC(Cl)=CC=C1)C(=O)NC1CC=C(O1)C(=O)N[S](N)(=O)=O
C16H17ClN4O7S
null
null
3-(3-chlorophenyl)-5-methoxy-N-[5-(sulfamoylcarbamoyl)-2,3-dihydrofuran-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C34H45N3O5S2/c1-22(36-41-5)14-15-29-35-20-26(32(40)37(29)24-11-9-10-16-34(17-24)42-21-23(2)44-34)31(39)30-27(38)18-33(3,4)19-28(30)43-25-12-7-6-8-13-25/h6-8,12-13,20,23-24,28,38H,9-11,14-19,21H2,1-5H3
BECDYQMGYXADFU-UHFFFAOYSA-N
CON=C(C)CCC1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2SC2=CC=CC=C2)C(=O)N1C1CCCCC2(C1)OCC(C)S2
C34H45N3O5S2
null
null
5-[2-hydroxy-4,4-dimethyl-6-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-2-[3-(methoxyimino)butyl]-3-{3-methyl-1-oxa-4-thiaspiro[4.6]undecan-7-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H27N3O3S/c1-15-6-8-19(9-7-15)29(27,28)25-18(14-24-10-4-5-16(2)13-24)11-20-17(3)12-23-22(26)21(20)25/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3,(H,23,26)/t16-/m0/s1
BECGTIVFSBZOJH-INIZCTEOSA-N
C[C@H]1CCCN(C1)CC2=CC3=C(N2S(=O)(=O)C4=CC=C(C=C4)C)C(=O)NC=C3C
C22H27N3O3S
CC1CCCN(C1)CC2=CC3=C(N2S(=O)(=O)C4=CC=C(C=C4)C)C(=O)NC=C3C
4-methyl-1-(4-methylphenyl)sulfonyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-6H-pyrrolo[2,3-c]pyridin-7-one
4-methyl-1-(4-methylbenzenesulfonyl)-2-{[(3S)-3-methylpiperidin-1-yl]methyl}-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
null
null
null
InChI=1S/C21H22ClN3O5S/c1-5-23-19(26)20(25-28-6-2)29-16-11-17(14(22)9-12(16)3)30-21-24-15-10-13(27-4)7-8-18(15)31-21/h7-11H,5-6H2,1-4H3,(H,23,26)/b25-20-
BECJCQURSXNPEL-QQTULTPQSA-N
CCNC(=O)C(\OC1=C(C)C=C(Cl)C(OC2=NC3=CC(OC)=CC=C3S2)=C1)=N\OCC
C21H22ClN3O5S
null
null
(Z)-(4-chloro-5-[(5-methoxy-1,3-benzothiazol-2-yl)oxy]-2-methylphenyl N-ethoxy-1-(ethylcarbamoyl)methanimidate)
null
null
null
InChI=1S/C10H25NO2Si/c1-10(2,3)14(4,5)13-9(8-11)6-7-12/h9,12H,6-8,11H2,1-5H3
BECJKQRWSQHXQK-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OC(CCO)CN
C10H25NO2Si
CC(C)(C)[Si](C)(C)OC(CCO)CN
4-amino-3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
4-amino-3-[(tert-butyldimethylsilyl)oxy]butan-1-ol
{"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000286","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substi...
{"ca":1,"ep":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C37H62N10O17/c1-15(2)9-20(44-35(61)22(11-27(51)52)42-30(56)18(6)40-29(55)17(5)38)32(58)46-24(13-48)36(62)45-23(12-28(53)54)34(60)41-19(7-8-26(39)50)31(57)43-21(10-16(3)4)33(59)47-25(14-49)37(63)64/h15-25,48-49H,7-14,38H2,1-6H3,(H2,39,50)(H,40,55)(H,41,60)(H,42,56)(H,43,57)(H,44,61)(H,45,62)(H,46,58)(H,47,59)(H...
BECMEMOOJNCEKK-UMTCVLDUSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(O)=O
C37H62N10O17
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C45H54O9/c1-44(2,3)43(47)53-39(32-48-27-33-18-10-6-11-19-33)41(50-29-35-22-14-8-15-23-35)42(51-30-36-24-16-9-17-25-36)40(49-28-34-20-12-7-13-21-34)38(46)26-37-31-52-45(4,5)54-37/h6-25,37,39-42H,26-32H2,1-5H3/t37-,39+,40-,41+,42+/m0/s1
BECNVDBHJNXCPB-SSDMDPKTSA-N
CC(C)(C)C(=O)O[C@H](COCC1=CC=CC=C1)[C@@H](OCC1=CC=CC=C1)[C@H](OCC1=CC=CC=C1)[C@@H](OCC1=CC=CC=C1)C(=O)C[C@H]1COC(C)(C)O1
C45H54O9
CC(C)(C)C(=O)OC(COCC1=CC=CC=C1)C(OCC1=CC=CC=C1)C(OCC1=CC=CC=C1)C(OCC1=CC=CC=C1)C(=O)CC1COC(C)(C)O1
[(2R,3R,4S,5R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-1,3,4,5-tetrakis(phenylmethoxy)heptan-2-yl] 2,2-dimethylpropanoate
(2R,3R,4S,5R)-1,3,4,5-tetrakis(benzyloxy)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxoheptan-2-yl 2,2-dimethylpropanoate
{"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0001540","CHEMONTID:0001316","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C50H42BrN3/c1-49(2,3)31-15-23-45-39(27-31)37-11-7-9-13-43(37)53(45)35-21-25-47-41(29-35)42-30-36(22-26-48(42)52(47)34-19-17-33(51)18-20-34)54-44-14-10-8-12-38(44)40-28-32(50(4,5)6)16-24-46(40)54/h7-30H,1-6H3
BECPWXNKAYAKNK-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C(C)(C)C)C1=CC=C(Br)C=C1
C50H42BrN3
CC(C)(C)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C(C)(C)C)C1=CC=C(Br)C=C1
null
9-(4-bromophenyl)-3'-tert-butyl-6-(3-tert-butyl-9H-carbazol-9-yl)-9H-3,9'-bicarbazole
null
null
null
InChI=1S/C25H20F8N4O4S/c1-2-42(39,40)19-6-5-17(16-4-3-15(10-34-16)41-13-23(26,27)25(31,32)33)35-20(19)37-21(38)18-9-14(24(28,29)30)11-36(18)12-22(37)7-8-22/h3-6,9-11H,2,7-8,12-13H2,1H3
BECQERNTZHJTGT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC=C(OCC(F)(F)C(F)(F)F)C=N1)N1C(=O)C2=CC(=CN2CC11CC1)C(F)(F)F
C25H20F8N4O4S
null
null
2'-[5-(ethanesulfonyl)-5'-(2,2,3,3,3-pentafluoropropoxy)-[2,2'-bipyridin]-6-yl]-7'-(trifluoromethyl)-2',4'-dihydro-1'H-spiro[cyclopropane-1,3'-pyrrolo[1,2-a]pyrazin]-1'-one
null
null
null
InChI=1S/C19H17FN2O2S/c1-13-9-10-21-12-17(13)16-8-7-15(11-14(16)2)22-25(23,24)19-6-4-3-5-18(19)20/h3-12,22H,1-2H3
BECWBTRFZBPUCK-UHFFFAOYSA-N
CC1=C(C=NC=C1)C2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3F)C
C19H17FN2O2S
CC1=C(C=NC=C1)C2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3F)C
2-fluoro-N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
2-fluoro-N-[3-methyl-4-(4-methylpyridin-3-yl)phenyl]benzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001091","CHEMONTID:0004152","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"us":2}
null
InChI=1S/C23H28N4O8/c1-11-15-7-8-23(4)10-18(34-13(3)28)20(12(2)19(23)21(15)35-22(11)29)25-24-16-6-5-14(26(30)31)9-17(16)27(32)33/h5-6,9,11-12,15,18-19,21,24H,7-8,10H2,1-4H3
BECXFVXPPIXYMU-UHFFFAOYSA-N
CC1C2CCC3(C)CC(OC(C)=O)C(=NNC4=C(C=C(C=C4)[N](=O)=O)[N](=O)=O)C(C)C3C2OC1=O
C23H28N4O8
null
null
8-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3,5a,9-trimethyl-2-oxo-dodecahydronaphtho[1,2-b]furan-7-yl acetate
null
null
null
InChI=1S/C25H50O10Si/c1-18(9-10-29-15-27-4)22(31-16-28-5)24(32-17-30-11-12-36(6,7)8)20-13-19(26)23(34-20)21-14-33-25(2,3)35-21/h18-24,26H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24+/m1/s1
BEDHLJIOPDEZKM-CRJLIHAFSA-N
[H][C@@]1(C[C@@H](O)[C@]([H])(O1)[C@]1([H])COC(C)(C)O1)[C@H](OCOCC[Si](C)(C)C)[C@H](OCOC)[C@H](C)CCOCOC
C25H50O10Si
[H]C1(CC(O)C([H])(O1)C1([H])COC(C)(C)O1)C(OCOCC[Si](C)(C)C)C(OCOC)C(C)CCOCOC
null
(2S,3R,5R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(7R,8R,9S)-8-(methoxymethoxy)-7,15,15-trimethyl-2,4,10,12-tetraoxa-15-silahexadecan-9-yl]oxolan-3-ol
null
null
null
InChI=1S/C21H25N5O6S/c1-25(33(2,30)31)7-8-32-10-16-15(5-6-17(24-16)26-12-22-11-23-26)21(29)18-19(27)13-3-4-14(9-13)20(18)28/h5-6,11-14,27H,3-4,7-10H2,1-2H3
BEDIUJGGMOQZGT-UHFFFAOYSA-N
CN(CCOCC1=C(C=CC(=N1)N1C=NC=N1)C(=O)C1=C(O)C2CCC(C2)C1=O)[S](C)(=O)=O
C21H25N5O6S
null
null
N-{2-[(3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-(1H-1,2,4-triazol-1-yl)pyridin-2-yl)methoxy]ethyl}-N-methylmethanesulfonamide
null
null
null
InChI=1S/C18H18O2/c1-12-6-2-4-8-14(12)17(19)16-11-10-13-7-3-5-9-15(13)18(16)20/h2-9,16-17,19H,10-11H2,1H3/t16-,17+/m1/s1
BEDJRRKPXSYVIM-LQKAMQBPSA-N
[H][C@@]1(CCC2=CC=CC=C2C1=O)[C@@H](O)C1=C(C)C=CC=C1
C18H18O2
[H]C1(CCC2=CC=CC=C2C1=O)C(O)C1=C(C)C=CC=C1
null
(2R)-2-[(R)-hydroxy(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one
null
null
null
InChI=1S/C14H11NS/c15-9-11-4-2-6-13-12(11)5-1-3-10-7-8-16-14(10)13/h2,4,6-8H,1,3,5H2
BEDKBABDZJLJHP-UHFFFAOYSA-N
N#CC1=C2CCCC3=C(SC=C3)C2=CC=C1
C14H11NS
C1CC2=C(C3=CC=CC(=C3C1)C#N)SC=C2
5,6-dihydro-4H-benzo[1,2]cyclohepta[3,4-b]thiophene-7-carbonitrile
3-thiatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),4,10,12-pentaene-11-carbonitrile
{"alternativeparents":["CHEMONTID:0002448","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004150"],"class":"CHEMONTID:0002338","directparent":"CHEMONTID:0002338","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropolycyclic compounds","substituents":["Cycl...
{"us":2}
null
InChI=1S/C32H39N2.2C10H9N2.Ir/c1-8-31-16-12-13-17-32(31,9-2)29-21(7)33-30-23-15-11-10-14-22(23)26-24(19(3)4)18-25(20(5)6)27(31)28(26)34(29)30;2*1-9-7-8-12(11-9)10-5-3-2-4-6-10;/h10-11,14,18-20H,8-9,12-13,16-17H2,1-7H3;2*2-5,7-8H,1H3;/q3*-1;+3
BEDMPZDDEURGFM-UHFFFAOYSA-N
C12(C(CC)(CCCC1)C1=C3N4C5=[N]([Ir+3]67([C-]8=CC=CC=C8N8C=CC(C)=[N]68)([C-]6=CC=CC=C6N6C=CC(C)=[N]76)[C-]6=CC=CC(=C56)C3=C(C=C1C(C)C)C(C)C)C(C)=C24)CC
C52H57IrN6
null
null
null
null
null
null
InChI=1S/C22H29N3O7/c1-4-8-16(20(28)23-13-19(27)31-2)25-17(12-18(25)26)21(29)24-15(22(30)32-3)11-14-9-6-5-7-10-14/h5-7,9-10,15-17H,4,8,11-13H2,1-3H3,(H,23,28)(H,24,29)
BEDQPXJLXGZDFG-UHFFFAOYSA-N
CCCC(C(=O)NCC(=O)OC)N1C(CC1=O)C(=O)NC(CC2=CC=CC=C2)C(=O)OC
C22H29N3O7
CCCC(C(=O)NCC(=O)OC)N1C(CC1=O)C(=O)NC(CC2=CC=CC=C2)C(=O)OC
methyl 2-[[1-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopentan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
methyl 2-[(1-{1-[(2-methoxy-2-oxoethyl)carbamoyl]butyl}-4-oxoazetidin-2-yl)formamido]-3-phenylpropanoate
{"alternativeParents":["CHEMONTID:0000170","CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0000188","CHEMONTID:0000324","CHEMONTID:0001096","CHEMONTID:0000346","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0001663","CHEMONTID:0000102","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C18H15FN4O2/c1-11-17(21-20-15-9-5-4-8-14(15)19)12(2)23(22-11)18(25)13-7-3-6-10-16(13)24/h3-10,24H,1-2H3
BEDRWOXYMCDHSR-UHFFFAOYSA-N
CC1=NN(C(=O)C2=C(O)C=CC=C2)C(C)=C1N=NC1=C(F)C=CC=C1
C18H15FN4O2
null
null
2-{4-[2-(2-fluorophenyl)diazen-1-yl]-3,5-dimethyl-1H-pyrazole-1-carbonyl}phenol
null
null
null
InChI=1S/C22H27BrClN3O4/c1-13(2)31-20-17-12-26(22(29)25-6-8-30-9-7-25)4-5-27(17)21(28)19(20)18-14(3)10-15(24)11-16(18)23/h10-11,13,17H,4-9,12H2,1-3H3
BEDXTMHLPJQYOL-UHFFFAOYSA-N
CC(C)OC1=C(C(=O)N2CCN(CC12)C(=O)N1CCOCC1)C1=C(Br)C=C(Cl)C=C1C
C22H27BrClN3O4
null
null
7-(2-bromo-4-chloro-6-methylphenyl)-2-(morpholine-4-carbonyl)-8-(propan-2-yloxy)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C14H7BrF2N6O2/c15-9-5-19-14(20-6-9)24-11-3-8(4-18)1-2-10(11)23-7-12(21-22-23)25-13(16)17/h1-3,5-7,13H
BEDZXLVVIOIPCS-UHFFFAOYSA-N
FC(F)OC1=CN(N=N1)C1=C(OC2=NC=C(Br)C=N2)C=C(C=C1)C#N
C14H7BrF2N6O2
null
null
3-[(5-bromopyrimidin-2-yl)oxy]-4-[4-(difluoromethoxy)-1H-1,2,3-triazol-1-yl]benzonitrile
null
null
null
InChI=1S/C21H24N2O5/c1-4-23(2)21(26)28-17-7-5-6-16(12-17)14-22-20(25)11-9-15-8-10-18(24)19(13-15)27-3/h5-13,24H,4,14H2,1-3H3,(H,22,25)/b11-9+
BEEADECNBDXCQZ-PKNBQFBNSA-N
CCN(C)C(=O)OC1=CC=CC(=C1)CNC(=O)/C=C/C2=CC(=C(C=C2)O)OC
C21H24N2O5
CCN(C)C(=O)OC1=CC=CC(=C1)CNC(=O)C=CC2=CC(=C(C=C2)O)OC
[3-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl] N-ethyl-N-methylcarbamate
3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]methyl}phenyl N-ethyl-N-methylcarbamate
null
null
null
InChI=1S/C14H24Br2O2/c1-2-3-4-5-6-7-11-18-13(17)14(16)10-8-9-12(14)15/h12H,2-11H2,1H3
BEEAMOIZOOVSTH-UHFFFAOYSA-N
CCCCCCCCOC(=O)C1(Br)CCCC1Br
C14H24Br2O2
null
null
octyl 1,2-dibromocyclopentane-1-carboxylate
null
null
null
InChI=1S/C29H26Br2Cl3NO6/c1-2-38-29(37)35(28(36)20-5-7-21(32)8-6-20)13-11-19-3-9-22(10-4-19)40-15-16-41-27-24(33)17-23(18-25(27)34)39-14-12-26(30)31/h3-10,12,17-18H,2,11,13-16H2,1H3
BEEANGKJCPSLKX-UHFFFAOYSA-N
CCOC(=O)N(CCC1=CC=C(OCCOC2=C(Cl)C=C(OCC=C(Br)Br)C=C2Cl)C=C1)C(=O)C1=CC=C(Cl)C=C1
C29H26Br2Cl3NO6
null
null
ethyl N-(4-chlorobenzoyl)-N-{2-[4-(2-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}ethoxy)phenyl]ethyl}carbamate
null
null
null
InChI=1S/C12H18FNO4/c1-10(2,3)18-9(16)14-4-11(7-17-8-11)12(13,5-14)6-15/h6H,4-5,7-8H2,1-3H3/t12-/m0/s1
BEEBKCRLHLKDGL-LBPRGKRZSA-N
CC(C)(C)OC(=O)N1C[C@@](C2(C1)COC2)(C=O)F
C12H18FNO4
CC(C)(C)OC(=O)N1CC2(COC2)C(C1)(C=O)F
tert-butyl (5S)-5-fluoro-5-formyl-2-oxa-7-azaspiro[3.4]octane-7-carboxylate
tert-butyl (8S)-8-fluoro-8-formyl-2-oxa-6-azaspiro[3.4]octane-6-carboxylate
null
null
null
InChI=1S/C28H27ClN10O/c29-25-24-23(39(37-25)20-9-3-6-17(11-20)27-35-36-28(30)40-27)15-38(16-34-24)21-13-32-26(33-14-21)22-10-2-1-5-18(22)12-31-19-7-4-8-19/h1-3,5-6,9-11,13-14,19,31,34H,4,7-8,12,15-16H2,(H2,30,36)
BEEBMUFOMUKYCM-UHFFFAOYSA-N
NC1=NN=C(O1)C1=CC=CC(=C1)N1N=C(Cl)C2=C1CN(CN2)C1=CN=C(N=C1)C1=C(CNC2CCC2)C=CC=C1
C28H27ClN10O
null
null
5-{3-[3-chloro-6-(2-{2-[(cyclobutylamino)methyl]phenyl}pyrimidin-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-1,3,4-oxadiazol-2-amine
null
null
null
InChI=1S/C16H16ClFN2S/c1-10-15(11-5-3-4-6-11)16(20(2)19-10)21-14-8-7-12(18)9-13(14)17/h5,7-9H,3-4,6H2,1-2H3
BEECFDNUMLDKCT-UHFFFAOYSA-N
CN1N=C(C)C(C2=CCCC2)=C1SC1=C(Cl)C=C(F)C=C1
C16H16ClFN2S
null
null
5-[(2-chloro-4-fluorophenyl)sulfanyl]-4-(cyclopent-1-en-1-yl)-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C21H13ClF3N5O2S/c1-29-20(31)30(28-27-29)17-4-2-3-16(21(23,24)25)15(17)10-32-14-7-5-12(6-8-14)19-18(22)13(9-26)11-33-19/h2-8,11H,10H2,1H3
BEEDYMHQAKYKAY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)C2=C(Cl)C(=CS2)C#N)C(=CC=C1)C(F)(F)F
C21H13ClF3N5O2S
null
null
4-chloro-5-(4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy}phenyl)thiophene-3-carbonitrile
null
null
null
InChI=1S/C30H54N4O6/c1-8-9-17-31-26(36)21(3)19-25(35)24-18-20(2)15-13-11-10-12-14-16-23(34-29(39)40-30(5,6)7)28(38)32-22(4)27(37)33-24/h10-11,20-25,35H,8-9,12-19H2,1-7H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)/t20-,21-,22+,23+,24+,25+/m1/s1
BEEKJHFUEMGZFR-FLEOUKIISA-N
CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCC=CCCC[C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)OC(C)(C)C)C)O
C30H54N4O6
CCCCNC(=O)C(C)CC(C1CC(CCC=CCCCC(C(=O)NC(C(=O)N1)C)NC(=O)OC(C)(C)C)C)O
tert-butyl N-[(3S,6S,14R,16S)-16-[(1S,3R)-4-(butylamino)-1-hydroxy-3-methyl-4-oxobutyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-10-en-6-yl]carbamate
tert-butyl N-[(3S,6S,14R,16S)-16-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-3,14-dimethyl-2,5-dioxo-1,4-diazacyclohexadec-10-en-6-yl]carbamate
null
{"ca":1,"us":1,"wo":1}
null
InChI=1S/C23H21F5N6O3/c1-4-16-21(25)33(12-29-16)18-9-14(23(26,27)28)20(10-15(18)24)37-11-13-17(7-6-8-19(13)36-5-2)34-22(35)32(3)30-31-34/h6-10,12H,4-5,11H2,1-3H3
BEELDUBLZAOOTJ-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(N2C=NC(CC)=C2F)C(F)=C1)C(F)(F)F
C23H21F5N6O3
null
null
1-(3-ethoxy-2-{[4-(4-ethyl-5-fluoro-1H-imidazol-1-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H45N3O3/c1-17(7-12-24(32)34-6)19-9-10-20-18-8-11-22-26(2,3)23(30-31-25(29)33)14-16-28(22,5)21(18)13-15-27(19,20)4/h11,17-21H,7-10,12-16H2,1-6H3,(H3,29,31,33)/b30-23+/t17-,18+,19-,20+,21+,27-,28-/m1/s1
BEENJUSBYYPIMD-PZQKSNMYSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C(C)(C)\C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=N\NC(N)=O)[C@H](C)CCC(=O)OC
C28H45N3O3
[H]C1(CCC2([H])C3([H])CC=C4C(C)(C)C(CCC4(C)C3([H])CCC12C)=NNC(N)=O)C(C)CCC(=O)OC
methyl (4R)-4-[(3E,8S,9S,10R,13R,14S,17R)-3-(carbamoylhydrazinylidene)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
methyl (4R)-4-[(1R,3aS,3bS,7E,9aR,9bS,11aR)-7-[(carbamoylamino)imino]-6,6,9a,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoate
{"alternativeParents":["CHEMONTID:0002979","CHEMONTID:0003417","CHEMONTID:0000115","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001445","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic c...
null
null
InChI=1S/2C12H13N4.C11H8N.Ir/c2*1-16(2)12(11-13-8-9-14-11)15-10-6-4-3-5-7-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*3-9H,1-2H3;1-6,8-9H;/q3*-1;+3
BEEOZOAZDSFXLT-UHFFFAOYSA-N
CN(C)C1=[N](C2=CC=CC=C2)[Ir+3]234([N-]5C=CN=C15)[N-]1C=CN=C1C(N(C)C)=[N]2C1=CC=CC=C1.C1=CC=[C-]3C(=C1)C1=CC=CC=[N]41 |c:3,7,9,14,21,23,29,34,36,38,43,48,t:5,16,32,40,46,50,(,7.38,;1.36,8.16,;1.36,9.58,;2.59,7.45,;3.91,8.22,;3.91,12.75,;2.57,13.52,;2.57,15.07,;3.91,15.84,;5.24,15.07,;5.24,13.52,;6.55,6.68,;3.91,5.13,;3....
C35H34IrN9
null
null
null
null
null
null
InChI=1S/C25H33FN2O5S2/c1-4-35(30,31)28-22(14-17-34-3)25(29)27-15-13-20-9-12-23(24(18-20)32-2)33-16-5-6-19-7-10-21(26)11-8-19/h4,7-12,18,22,28H,1,5-6,13-17H2,2-3H3,(H,27,29)
BEERCOBFKOAXBK-UHFFFAOYSA-N
COC1=C(OCCCC2=CC=C(F)C=C2)C=CC(CCNC(=O)C(CCSC)N[S](=O)(=O)C=C)=C1
C25H33FN2O5S2
null
null
2-ethenesulfonamido-N-(2-{4-[3-(4-fluorophenyl)propoxy]-3-methoxyphenyl}ethyl)-4-(methylsulfanyl)butanamide
null
null
null
InChI=1S/C28H25ClN4O/c1-18-28(33(17-32-18)25-12-6-10-20-9-5-11-23(29)27(20)25)22-14-30-24-15-31-26(13-21(22)24)34-16-19-7-3-2-4-8-19/h2-5,7-9,11,13-15,17,25,30H,6,10,12,16H2,1H3
BEEZVEJNRUQSFV-UHFFFAOYSA-N
CC1=C(N(C=N1)C1CCCC2=CC=CC(Cl)=C12)C1=CNC2=CN=C(OCC3=CC=CC=C3)C=C12
C28H25ClN4O
CC1=C(N(C=N1)C1CCCC2=CC=CC(Cl)=C12)C1=CNC2=CN=C(OCC3=CC=CC=C3)C=C12
3-[3-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methylimidazol-4-yl]-5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridine
5-[5-(benzyloxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-methyl-1H-imidazole
{"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[...
{"ca":1,"ep":1,"wo":2}
null
InChI=1S/C29H32ClN5O3/c1-6-20(4)38-31-28(22-13-11-21(7-2)12-14-22)23-15-16-27(19(3)17-23)37-18-24-25(30)9-8-10-26(24)35-29(36)34(5)32-33-35/h8-17,20H,6-7,18H2,1-5H3
BEFAAWUWVIGUMV-UHFFFAOYSA-N
CCC(C)ON=C(C1=CC=C(CC)C=C1)C1=CC(C)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C29H32ClN5O3
null
null
1-{2-[(4-{[(butan-2-yloxy)imino](4-ethylphenyl)methyl}-2-methylphenoxy)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C2HN7O2.CH5N3.H2O/c10-2-5-9(8-11-2)1-3-6-7-4-1;2-1(3)4;/h(H,3,4,6,7);(H5,2,3,4);1H2
BEFBXWRZBYJKQS-UHFFFAOYSA-N
O.NC(N)=N.O=C1[N-][N+](=NO1)C1=NN=NN1
C3H8N10O3
null
null
5-oxo-3-(1H-1,2,3,4-tetrazol-5-yl)-4,5-dihydro-1,2,3λ⁵,4-oxatriazol-3-ylium-4-ide guanidine hydrate
null
null
null
InChI=1S/C12H6Cl2N4O5/c13-8-4-7(17(20)21)5-9(14)12(8)16-15-6-1-2-11(19)10(3-6)18(22)23/h1-5,19H
BEFGMQMUZCLOGP-UHFFFAOYSA-N
OC1=C(C=C(C=C1)N=NC1=C(Cl)C=C(C=C1Cl)[N](=O)=O)[N](=O)=O
C12H6Cl2N4O5
null
null
4-[2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]-2-nitrophenol
null
null
null
InChI=1S/C16H12F3N5O5S/c1-27-11-7-20-8-23-13(11)14-10(3-4-12(24-14)29-16(17,18)19)28-15-21-5-9(6-22-15)30(2,25)26/h3-8H,1-2H3
BEFJBCRGTURSOJ-UHFFFAOYSA-N
COC1=CN=CN=C1C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC(OC(F)(F)F)=N1
C16H12F3N5O5S
COC1=CN=CN=C1C1=C(OC2=NC=C(C=N2)S(C)(=O)=O)C=CC(OC(F)(F)F)=N1
null
4-{3-[(5-methanesulfonylpyrimidin-2-yl)oxy]-6-(trifluoromethoxy)pyridin-2-yl}-5-methoxypyrimidine
null
null
null
InChI=1S/C35H61NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-34(37)33(35(38)36-32-29-27-31(3)28-30-32)25-23-21-19-17-15-13-11-9-7-5-2/h27-30,33H,4-26H2,1-3H3,(H,36,38)
BEFMBPJIFQRQNL-UHFFFAOYSA-N
CCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C(=O)NC1=CC=C(C)C=C1
C35H61NO2
null
null
2-dodecyl-N-(4-methylphenyl)-3-oxohexadecanamide
null
null
null
InChI=1S/C31H50N6O8/c1-7-18(5)24(32)29(42)36-25(17(3)4)30(43)35-21(14-20-12-10-9-11-13-20)27(40)33-15-23(39)34-22(16-38)28(41)37-26(31(44)45)19(6)8-2/h9-13,17-19,21-22,24-26,38H,7-8,14-16,32H2,1-6H3,(H,33,40)(H,34,39)(H,35,43)(H,36,42)(H,37,41)(H,44,45)/t18-,19-,21-,22-,24-,25-,26-/m0/s1
BEFMKBIQKANKKM-HCZIBAAHSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
C31H50N6O8
CCC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC)C(O)=O
null
(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]acetamido}-3-hydroxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C18H16ClN9O3/c1-10-17(24-23-16(21-10)15-12(19)7-8-20-22-15)31-9-11-13(5-4-6-14(11)30-3)28-18(29)27(2)25-26-28/h4-8H,9H2,1-3H3
BEFNWYXQSRFJRR-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN=C(N=C1C)C1=C(Cl)C=CN=N1
C18H16ClN9O3
null
null
1-[2-({[3-(4-chloropyridazin-3-yl)-5-methyl-1,2,4-triazin-6-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H18F8N4O4S/c1-36-23(38)37(35-34-36)17-3-2-4-19(41-25(31,32)33)15(17)11-39-18-8-7-13(9-14(18)12-5-6-12)21-16(24(28,29)30)10-20(42-21)40-22(26)27/h2-4,7-10,12,22H,5-6,11H2,1H3
BEFPDOSVOZAMIJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C=C(OC(F)F)S2)C(F)(F)F)C2CC2)C(OC(F)(F)F)=CC=C1
C25H18F8N4O4S
null
null
1-[2-({2-cyclopropyl-4-[5-(difluoromethoxy)-3-(trifluoromethyl)thiophen-2-yl]phenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H25ClN7O9PS2/c1-13-7-8-41-16(13)18(31)37-19(17(30)25-39(35,36-3)40-4)38-21(32)28-12-26(2)11-27(20(28)24-29(33)34)10-14-5-6-15(22)23-9-14/h5-9,19H,10-12H2,1-4H3,(H,25,30,35)/b24-20+
BEFSUJCYORBZJG-HIXSDJFHSA-N
CO[P](=O)(NC(=O)C(OC(=O)N1CN(C)CN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O)OC(=O)C1=C(C)C=CS1)SC
C21H25ClN7O9PS2
null
null
{[methoxy(methylsulfanyl)phosphoryl]carbamoyl}(3-methylthiophene-2-carbonyloxy)methyl (2E)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-2-(nitroimino)-1,3,5-triazinane-1-carboxylate
null
null
null
InChI=1S/C19H19AsO2/c1-3-19(22-16(2)21)14-15-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19H,3H2,1-2H3
BEFUUTWFTCYKKK-UHFFFAOYSA-N
CCC(OC(C)=O)C#C[As](C1=CC=CC=C1)C1=CC=CC=C1
C19H19AsO2
null
null
1-(diphenylarsanyl)pent-1-yn-3-yl acetate
null
null
null
InChI=1S/C23H20FN3O2/c1-15-13-20(25-14-18(15)24)23-26-19-9-5-3-7-16(19)22(27-23)17-8-4-6-10-21(17)29-12-11-28-2/h3-10,13-14H,11-12H2,1-2H3
BEFWPWBCIPCPJH-UHFFFAOYSA-N
COCCOC1=C(C=CC=C1)C1=NC(=NC2=C1C=CC=C2)C1=CC(C)=C(F)C=N1
C23H20FN3O2
null
null
2-(5-fluoro-4-methylpyridin-2-yl)-4-[2-(2-methoxyethoxy)phenyl]quinazoline
null
null
null
InChI=1S/C19H25Cl2N3O3/c1-6-11(2)13(4)15-16(19(21)24-23-18(15)20)17-12(3)7-14(8-22-17)27-10-26-9-25-5/h7-8,11,13H,6,9-10H2,1-5H3
BEFXBTZNILPDBB-UHFFFAOYSA-N
CCC(C)C(C)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCOCOC)C=N1
C19H25Cl2N3O3
null
null
3,6-dichloro-4-{5-[(methoxymethoxy)methoxy]-3-methylpyridin-2-yl}-5-(3-methylpentan-2-yl)pyridazine
null
null
null
InChI=1S/C22H27N5O3/c1-14-10-15(2)12-18(11-14)13-24-25-16(3)17(4)26-30-20-9-7-6-8-19(20)21(22(23)28)27-29-5/h6-12,24H,13H2,1-5H3,(H2,23,28)/b25-16+,26-17+,27-21+
BEGBVWSCWCETMS-ZIXXLVRKSA-N
CO\N=C(\C(N)=O)C1=C(O\N=C(/C)\C(\C)=N\NCC2=CC(C)=CC(C)=C2)C=CC=C1
C22H27N5O3
null
null
(2E)-2-(2-{[(E)-[(3E)-3-{2-[(3,5-dimethylphenyl)methyl]hydrazin-1-ylidene}butan-2-ylidene]amino]oxy}phenyl)-2-(methoxyimino)acetamide
null
null
null
InChI=1S/C21H19F4N7O3S/c1-3-7-31-19(33)18(27-28-20(31)32-9-6-16(29-32)21(23,24)25)17-15(36(34,35)4-2)10-14(11-26-17)30-8-5-13(22)12-30/h5-6,8-12H,3-4,7H2,1-2H3
BEGFKJKQDCUAIW-UHFFFAOYSA-N
CCCN1C(=O)C(=NN=C1N1C=CC(=N1)C(F)(F)F)C1=C(C=C(C=N1)N1C=CC(F)=C1)[S](=O)(=O)CC
C21H19F4N7O3S
null
null
6-[3-(ethanesulfonyl)-5-(3-fluoro-1H-pyrrol-1-yl)pyridin-2-yl]-4-propyl-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-4,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C38H48N2O6/c1-6-7-8-9-26(3)40(22-27-12-17-32(44-4)34(20-27)45-5)35(41)24-39-23-31(30-16-15-28-18-19-46-33(28)21-30)36(38(42)43)37(39)29-13-10-25(2)11-14-29/h10-17,20-21,26,31,36-37H,6-9,18-19,22-24H2,1-5H3,(H,42,43)/t26?,31-,36-,37+/m1/s1
BEGFPJJRUDXRGO-CYBNPGSJSA-N
CCCCCC(C)N(CC1=CC(OC)=C(OC)C=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C)C=C1)C(O)=O)C1=CC=C2CCOC2=C1
C38H48N2O6
null
null
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-1-({[(3,4-dimethoxyphenyl)methyl](heptan-2-yl)carbamoyl}methyl)-2-(4-methylphenyl)pyrrolidine-3-carboxylic acid
null
null
null