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chemical-structure

Dataset card Data Studio Files
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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/C12H11BrN2O3/c1-17-12(16)11-10(18-6-15-11)5-7-4-8(13)2-3-9(7)14/h2-4,6H,5,14H2,1H3
MVIUDAYFXSAZTQ-UHFFFAOYSA-N
COC(=O)C1=C(CC2=C(N)C=CC(Br)=C2)OC=N1
C12H11BrN2O3
null
null
methyl 5-[(2-amino-5-bromophenyl)methyl]-1,3-oxazole-4-carboxylate
null
null
null
InChI=1S/C34H58N12O16S/c1-13(35)27(55)45-25(14(2)48)34(62)44-20(12-47)32(60)46-26(15(3)49)33(61)41-16(5-6-21(36)50)29(57)42-19(10-23(38)52)31(59)43-18(9-22(37)51)30(58)40-17(7-8-63-4)28(56)39-11-24(53)54/h13-20,25-26,47-49H,5-12,35H2,1-4H3,(H2,36,50)(H2,37,51)(H2,38,52)(H,39,56)(H,40,58)(H,41,61)(H,42,57)(H,43,59)(H,44...
MVIVIDJRZMTIPC-VDOKTCMUSA-N
CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(O)=O
C34H58N12O16S
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]acetic acid
null
null
null
InChI=1S/C17H13F3N6O2/c1-10(11-2-4-12(5-3-11)15(27)22-7-6-21)26-9-13(8-23-26)14-24-16(28-25-14)17(18,19)20/h2-5,8-10H,7H2,1H3,(H,22,27)
MVIYFZPVKRMVPN-UHFFFAOYSA-N
CC(N1C=C(C=N1)C1=NOC(=N1)C(F)(F)F)C1=CC=C(C=C1)C(=O)NCC#N
C17H13F3N6O2
null
null
N-(cyanomethyl)-4-(1-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-1-yl}ethyl)benzamide
null
null
null
InChI=1S/C15H11F4NO3S2/c16-10-4-3-8(6-9(10)15(17,18)19)7-11-13(23)20(14(24)25-11)5-1-2-12(21)22/h3-4,6-7H,1-2,5H2,(H,21,22)
MVJAZHZMQFRBAC-UHFFFAOYSA-N
OC(=O)CCCN1C(=S)SC(=CC2=CC(=C(F)C=C2)C(F)(F)F)C1=O
C15H11F4NO3S2
C1=CC(=C(C=C1C=C2C(=O)N(C(=S)S2)CCCC(=O)O)C(F)(F)F)F
4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
4-(5-{[4-fluoro-3-(trifluoromethyl)phenyl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
{"alternativeparents":["CHEMONTID:0001100","CHEMONTID:0001923","CHEMONTID:0001031","CHEMONTID:0004722","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"class":"CHEMONT...
null
null
InChI=1S/6C4H13N3.12Cu.2Mn.8S/c6*5-1-3-7-4-2-6;;;;;;;;;;;;;;;;;;;;;;/h6*7H,1-6H2;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;12*+1;2*+2;8*-2
MVJPKOWKOLQGFV-UHFFFAOYSA-N
[Cu+]1[S--]2[Cu+][S--]3[Cu+][S--]4[Cu+][S--]1[Cu+][S--]1[Cu+][S--]([Cu+]2)[Cu+][S--]([Cu+]3)[Cu+][S--]([Cu+]4)[Cu+]1.NCCNCCN.NCCNCCN.C1C[NH]2CC[NH2][Mn++]223([NH2]1)[NH2]CC[NH]2CC[NH2]3.C1C[NH]2CC[NH2][Mn++]223([NH2]1)[NH2]CC[NH]2CC[NH2]3
C24H78Cu12Mn2N18S8
null
null
null
null
null
null
InChI=1S/C29H38N6O3/c1-5-21-26(22(6-2)34-33-21)20-12-11-19(15-24(20)36)31-29(38)27(25(17-7-8-17)18-9-10-18)32-28(37)23-13-14-30-35(23)16(3)4/h11-18,25,27,36H,5-10H2,1-4H3,(H,31,38)(H,32,37)(H,33,34)/t27-/m0/s1
MVKCKPFHYFPZOU-MHZLTWQESA-N
CCC1=C(C(=NN1)CC)C2=C(C=C(C=C2)NC(=O)[C@H](C(C3CC3)C4CC4)NC(=O)C5=CC=NN5C(C)C)O
C29H38N6O3
CCC1=C(C(=NN1)CC)C2=C(C=C(C=C2)NC(=O)C(C(C3CC3)C4CC4)NC(=O)C5=CC=NN5C(C)C)O
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-diethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
(2S)-3,3-dicyclopropyl-N-[4-(3,5-diethyl-1H-pyrazol-4-yl)-3-hydroxyphenyl]-2-{[1-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanamide
null
null
null
InChI=1S/C27H34F3NS2/c1-5-21-13-15-25(16-14-21)32-18-17-26(33-24(6-2)12-7-9-20(3)4)31-23-11-8-10-22(19-23)27(28,29)30/h8,10-11,13-20,24H,5-7,9,12H2,1-4H3/b18-17+,31-26?
MVKFUNJVNKEDJP-MNYFIIAWSA-N
CCC(CCCC(C)C)SC(\C=C\SC1=CC=C(CC)C=C1)=NC1=CC(=CC=C1)C(F)(F)F
C27H34F3NS2
null
null
(2E)-3-[(4-ethylphenyl)sulfanyl]-1-[(7-methyloctan-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C8H3Cl4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
MVKIIURPUQNNNL-UHFFFAOYSA-N
C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)C#N
C8H3Cl4N
C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)C#N
2-chloro-4-(trichloromethyl)benzonitrile
2-chloro-4-(trichloromethyl)benzonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000362","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"substituents":["Benzonitrile","Chlorobenzene","Halobenzene","Aryl chloride","Aryl halide","Carbonitrile","Nitrile","Alkyl chloride","Organochloride","Or...
{"za":1,"gb":1,"fr":1,"nl":1,"us":2}
null
InChI=1S/C15H10Cl3FN4O/c1-22-15(24)9(6-19)13(12-5-8(16)7-20-21-12)23(22)14-10(17)3-2-4-11(14)18/h2-5,7H,6H2,1H3
MVKLHIQJPLGFNX-UHFFFAOYSA-N
CN1N(C(=C(CF)C1=O)C1=CC(Cl)=CN=N1)C1=C(Cl)C=CC=C1Cl
C15H10Cl3FN4O
null
null
5-(5-chloropyridazin-3-yl)-1-(2,6-dichlorophenyl)-4-(fluoromethyl)-2-methyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C20H11F7N6OS/c1-9-30-16(17(35-9)20(25,26)27)18(34)31-13-5-3-2-4-10(13)11-7-28-15(6-12(11)21)33-29-8-14(32-33)19(22,23)24/h2-8H,1H3,(H,31,34)
MVKMWVNJHNYKQO-UHFFFAOYSA-N
CC1=NC(C(=O)NC2=C(C=CC=C2)C2=CN=C(C=C2F)N2N=CC(=N2)C(F)(F)F)=C(S1)C(F)(F)F
C20H11F7N6OS
null
null
N-(2-{4-fluoro-6-[4-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]pyridin-3-yl}phenyl)-2-methyl-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)32-26-27-36-40(28-32)50-39-25-13-23-37(41(36)39)44-46-43(31-18-8-3-9-19-31)47-45(48-44)49-38-24-11-10-20-34(38)35-22-12-21-33(42(35)49)30-16-6-2-7-17-30/h1-28H
MVKOPEJDHGFLHL-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=CC=C(C=C12)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=CC=C1
C45H28N4O
null
null
1-phenyl-9-(4-phenyl-6-{11-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-1,3,5-triazin-2-yl)-9H-carbazole
null
null
null
InChI=1S/C26H23N7O4S/c27-15-19-12-17-6-3-4-7-18(17)13-22(19)33-25(30-26(31-33)38(28,36)37)23(34)14-20-9-10-21(16-29-20)32-11-5-1-2-8-24(32)35/h3-4,6-7,9-10,12-13,16H,1-2,5,8,11,14H2,(H2,28,36,37)
MVKSNCFUSAOQDQ-UHFFFAOYSA-N
N[S](=O)(=O)C1=NN(C(=N1)C(=O)CC1=CC=C(C=N1)N1CCCCCC1=O)C1=CC2=C(C=CC=C2)C=C1C#N
C26H23N7O4S
NS(=O)(=O)C1=NN(C(=N1)C(=O)CC1=CC=C(C=N1)N1CCCCCC1=O)C1=CC2=C(C=CC=C2)C=C1C#N
null
1-(3-cyanonaphthalen-2-yl)-5-{2-[5-(2-oxoazepan-1-yl)pyridin-2-yl]acetyl}-1H-1,2,4-triazole-3-sulfonamide
null
null
null
InChI=1S/C25H24N6O2/c26-23(32)19-7-1-2-9-21(19)28-25-20-8-3-5-18(16-31-11-13-33-14-12-31)22(20)29-24(30-25)17-6-4-10-27-15-17/h1-10,15H,11-14,16H2,(H2,26,32)(H,28,29,30)
MVKWYZSQNYKRBV-UHFFFAOYSA-N
NC(=O)C1=C(NC2=NC(=NC3=C2C=CC=C3CN2CCOCC2)C2=CN=CC=C2)C=CC=C1
C25H24N6O2
C1COCCN1CC2=CC=CC3=C2N=C(N=C3NC4=CC=CC=C4C(=O)N)C5=CN=CC=C5
2-[[8-(morpholin-4-ylmethyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
2-({8-[(morpholin-4-yl)methyl]-2-(pyridin-3-yl)quinazolin-4-yl}amino)benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001662","CHEMONTID:000...
{"wo":1,"us":4}
null
InChI=1S/C7H13N3O3S.C6H8ClN5O2S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h1-4H3,(H,8,12);2H,3H2,1H3,(H2,8,10,11)
MVKXPADKLNUORN-UHFFFAOYSA-N
CNC(=O)ON=C(SC)C(=O)N(C)C.CN\C(NCC1=CN=C(Cl)S1)=N/[N](=O)=O
C13H21ClN8O5S2
null
null
(E)-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N''-nitroguanidine; [(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate
null
null
null
InChI=1S/C17H26O3/c1-9-6-12-11-4-5-17(3,10(2)18)14(11)8-16(20)13(12)7-15(9)19/h9,11-14,16,20H,4-8H2,1-3H3
MVKXZTXPCKRYSP-UHFFFAOYSA-N
CC1CC2C3CCC(C)(C3CC(O)C2CC1=O)C(C)=O
C17H26O3
CC1CC2C3CCC(C)(C3CC(O)C2CC1=O)C(C)=O
null
3-acetyl-5-hydroxy-3,8-dimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-7-one
null
null
null
InChI=1S/C31H35N5O5S/c1-41-29-10-4-3-9-27(29)30(38)32-17-6-20-36(42(2,39)40)22-24-7-5-8-25(21-24)28-16-19-34-31(35-28)33-18-15-23-11-13-26(37)14-12-23/h3-5,7-14,16,19,21,37H,6,15,17-18,20,22H2,1-2H3,(H,32,38)(H,33,34,35)
MVKYVUATQJEXBC-UHFFFAOYSA-N
COC1=CC=CC=C1C(=O)NCCCN(CC2=CC(=CC=C2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)O)S(=O)(=O)C
C31H35N5O5S
COC1=CC=CC=C1C(=O)NCCCN(CC2=CC(=CC=C2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)O)S(=O)(=O)C
N-[3-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]-2-methoxybenzamide
N-[3-(N-{[3-(2-{[2-(4-hydroxyphenyl)ethyl]amino}pyrimidin-4-yl)phenyl]methyl}methanesulfonamido)propyl]-2-methoxybenzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004646","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:000...
{"jp":1,"wo":2,"ep":3,"ca":1,"us":2}
null
InChI=1S/C16H36N.3Cl.Cu.NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;1-2/h5-16H2,1-4H3;;;;;/q+1;3*-1;2*+1
MVKZRMGFUWWFHC-UHFFFAOYSA-N
[Cl-][Cu+]([Cl-])([Cl-])[N]#[O+].CCCC[N+](CCCC)(CCCC)CCCC
C16H36Cl3CuN2O
null
null
null
null
null
null
InChI=1S/C27H33N3O6S2/c1-27(29-12-14-36-27)11-6-13-30-25(33)20(16-28-26(30)38(2,34)35)23(32)21-22(31)17-9-10-18(15-17)24(21)37-19-7-4-3-5-8-19/h3-5,7-8,16-18,24,29,31H,6,9-15H2,1-2H3
MVLGYAHYBUCXPJ-UHFFFAOYSA-N
CC1(CCCN2C(=O)C(=CN=C2[S](C)(=O)=O)C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)NCCO1
C27H33N3O6S2
null
null
5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-2-methanesulfonyl-3-[3-(2-methyl-1,3-oxazolidin-2-yl)propyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H12ClF4N5/c18-10-5-2-7-1-3-8-9(12(7)13(10)19)4-6-11(8)24-16-26-14(17(20,21)22)25-15(23)27-16/h1-3,5,11H,4,6H2,(H3,23,24,25,26,27)
MVLJCUSGBQIMPN-UHFFFAOYSA-N
NC1=NC(=NC(NC2CCC3=C2C=CC2=CC=C(Cl)C(F)=C32)=N1)C(F)(F)F
C17H12ClF4N5
null
null
N2-{8-chloro-9-fluoro-1H,2H,3H-cyclopenta[a]naphthalen-3-yl}-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C82H150N30O23/c1-8-44(6)63(77(132)106-54(28-31-61(118)119)71(126)100-48(21-11-14-34-85)72(127)110-62(43(4)5)76(131)107-55(79(134)135)39-42(2)3)111-73(128)51(24-17-37-97-82(93)94)101-66(121)49(22-15-35-95-80(89)90)102-74(129)56(41-113)108-68(123)47(20-10-13-33-84)99-70(125)52(26-29-58(87)115)103-65(120)46(19-9-...
MVLJHQLACWNVJW-AGFQZXSHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C82H150N30O23
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]hexanamido]-4-carbamoylbutanamido]hexanamido]-3-hydrox...
null
null
null
InChI=1S/C24H20F3NO4/c1-29-19-9-15-16-10-20(30-2)22(32-4)12-18(16)23(17(15)11-21(19)31-3)28-14-7-5-13(6-8-14)24(25,26)27/h5-12H,1-4H3
MVLJRSLIHXADIH-UHFFFAOYSA-N
COC1=C(OC)C=C2C(=C1)C1=CC(OC)=C(OC)C=C1C2=NC1=CC=C(C=C1)C(F)(F)F
C24H20F3NO4
COC1=C(C=C2C(=C1)C3=CC(=C(C=C3C2=NC4=CC=C(C=C4)C(F)(F)F)OC)OC)OC
2,3,6,7-tetramethoxy-N-[4-(trifluoromethyl)phenyl]fluoren-9-imine
2,3,6,7-tetramethoxy-N-[4-(trifluoromethyl)phenyl]-9H-fluoren-9-imine
null
{"ep":1,"wo":1}
null
InChI=1S/C10H17N3O2.ClH/c1-2-15-10(14)12-11-9-7-13-5-3-8(9)4-6-13;/h8H,2-7H2,1H3,(H,12,14);1H
MVLJVLYTZLYERX-UHFFFAOYSA-N
Cl.CCOC(=O)NN=C1CN2CCC1CC2
C10H18ClN3O2
null
null
N'-{1-azabicyclo[2.2.2]octan-3-ylidene}ethoxycarbohydrazide hydrochloride
null
null
null
InChI=1S/C30H36ClF2N3O5/c1-4-5-14-24(27(39)34-23(18-37)15-20-17-29(2,3)36-26(20)38)35-28(40)41-25(19-10-7-6-8-11-19)30(32,33)21-12-9-13-22(31)16-21/h6-13,16,18,20,23-25H,4-5,14-15,17H2,1-3H3,(H,34,39)(H,35,40)(H,36,38)/t20?,23-,24-,25?/m0/s1
MVLOPWSVDPRXBL-LTESVFFGSA-N
CCCC[C@H](NC(=O)OC(C1=CC=CC=C1)C(F)(F)C1=CC(Cl)=CC=C1)C(=O)N[C@@H](CC1CC(C)(C)NC1=O)C=O
C30H36ClF2N3O5
CCCCC(NC(=O)OC(C1=CC=CC=C1)C(F)(F)C1=CC(Cl)=CC=C1)C(=O)NC(CC1CC(C)(C)NC1=O)C=O
null
2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl N-[(1S)-1-{[(2S)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]carbamoyl}pentyl]carbamate
null
null
null
InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)/t13-/m1/s1
MVLOQULXIYSERZ-CYBMUJFWSA-N
O[C@@H](CONC(=N)C1=CN=CC=C1)CN1CCCCC1
C14H22N4O2
OC(CONC(=N)C1=CN=CC=C1)CN1CCCCC1
N'-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]pyridine-3-carboximidamide
N-[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide
{"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000089","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C12H19NO2/c1-9(14)6-7-12(5)8-10(13-15-12)11(2,3)4/h6-7H,8H2,1-5H3
MVLQQAKTZVQSRG-UHFFFAOYSA-N
CC(=O)C=CC1(CC(=NO1)C(C)(C)C)C
C12H19NO2
CC(=O)C=CC1(CC(=NO1)C(C)(C)C)C
4-(3-tert-butyl-5-methyl-4H-1,2-oxazol-5-yl)but-3-en-2-one
4-(3-tert-butyl-5-methyl-4,5-dihydro-1,2-oxazol-5-yl)but-3-en-2-one
null
{"de":1,"ep":1,"us":2}
null
InChI=1S/C15H11F3N4O5S2/c1-25-8-5-20-14(21-6-8)26-12-10(29(2,23)24)3-4-19-11(12)9-7-28-22-13(9)27-15(16,17)18/h3-7H,1-2H3
MVLVOLWTUDSYFK-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC=C2[S](C)(=O)=O)C2=CSN=C2OC(F)(F)F)N=C1
C15H11F3N4O5S2
null
null
2-({4-methanesulfonyl-2-[3-(trifluoromethoxy)-1,2-thiazol-4-yl]pyridin-3-yl}oxy)-5-methoxypyrimidine
null
null
null
InChI=1S/C90H136N26O33S2/c1-8-38(3)69(114-74(132)47(92)28-67(126)127)87(145)108-53(27-44-33-98-48-15-11-10-14-46(44)48)80(138)107-54(29-64(95)123)79(137)100-41(6)73(131)116-71(42(7)119)89(147)103-49(16-12-13-25-91)75(133)105-52(26-43-17-19-45(120)20-18-43)78(136)99-40(5)72(130)104-55(30-65(96)124)81(139)110-58(34-117)8...
MVLXCNSANPDAMO-ROACGURWSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([...
C90H136N26O33S2
null
null
(3S)-3-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]hexanamido]-3-(4-hydroxyphenyl)pr...
null
null
null
InChI=1S/C17H14O2/c1-2-6-14(7-3-1)8-4-5-9-15-10-11-16-17(12-15)19-13-18-16/h1-3,6-7,10-12H,5,9,13H2
MVLZCQAVKRIMDK-UHFFFAOYSA-N
C(CC1=CC=C2OCOC2=C1)C#CC1=CC=CC=C1
C17H14O2
null
null
5-(4-phenylbut-3-yn-1-yl)-2H-1,3-benzodioxole
null
null
null
InChI=1S/C17H12F2N4O2/c1-3-10-5-6-20-13(16-21-9-12(4-2)24-16)14(10)25-17-22-7-11(8-23-17)15(18)19/h1,5-9,15H,4H2,2H3
MVLZIELFSUFMSQ-UHFFFAOYSA-N
CCC1=CN=C(O1)C1=C(OC2=NC=C(C=N2)C(F)F)C(=CC=N1)C#C
C17H12F2N4O2
null
null
5-(difluoromethyl)-2-{[2-(5-ethyl-1,3-oxazol-2-yl)-4-ethynylpyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C28H23ClF3N6O9PS/c1-4-5-7-12-21(39)46-26(25(40)36-48(44,45-2)49-3)47-27(41)34-22-19(14-13-17-10-8-6-9-11-17)23(38(42)43)35-37(22)24-20(29)15-18(16-33-24)28(30,31)32/h4-12,15-16,26H,1-3H3,(H,34,41)(H,36,40,44)
MVMCGUGZEKTVPL-UHFFFAOYSA-N
CO[P](=O)(NC(=O)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[N](=O)=O)OC(=O)C=CC=CC)SC
C28H23ClF3N6O9PS
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-4-(2-phenylethynyl)-1H-pyrazol-5-yl}carbamoyl)oxy]({[methoxy(methylsulfanyl)phosphoryl]carbamoyl})methyl hexa-2,4-dienoate
null
null
null
InChI=1S/C22H14Cl2F3N3OS/c1-30(21-18(23)11-17(12-19(21)24)32(31)22(25,26)27)29-20(13-28)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3/b29-20+
MVMCWXNRFGMECG-ZTKZIYFRSA-N
CN(\N=C(/C#N)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(Cl)C=C(C=C1Cl)[S](=O)C(F)(F)F
C22H14Cl2F3N3OS
CN(N=C(C#N)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(Cl)C=C(C=C1Cl)S(=O)C(F)(F)F
null
(Z)-N-(2,6-dichloro-4-trifluoromethanesulfinylphenyl)-[1,1'-biphenyl]-4-carbohydrazonoyl cyanide
null
null
null
InChI=1S/C12H12N4O2/c13-16-12-8(3-1-4-9(12)14-15-16)7-10(17)11-5-2-6-18-11/h1-6,10,17H,7,13H2
MVMDEPIMHMDCHG-UHFFFAOYSA-N
NN1N=NC2=CC=CC(CC(O)C3=CC=CO3)=C12
C12H12N4O2
null
null
2-(1-amino-1H-1,2,3-benzotriazol-7-yl)-1-(furan-2-yl)ethan-1-ol
null
null
null
InChI=1S/C20H25NO2/c1-4-5-16-14-21-12-10-19(16)20(11-13-22-20)17-6-8-18(9-7-17)23-15(2)3/h6-10,12,14-15H,4-5,11,13H2,1-3H3
MVMFGRBURJUHJQ-UHFFFAOYSA-N
CCCC1=CN=CC=C1C1(CCO1)C1=CC=C(OC(C)C)C=C1
C20H25NO2
null
null
4-{2-[4-(propan-2-yloxy)phenyl]oxetan-2-yl}-3-propylpyridine
null
null
null
InChI=1S/C15H15NO/c1-3-5-14(15-6-4-11-17-15)16-13-9-7-12(2)8-10-13/h1,4,6-11,14,16H,5H2,2H3
MVMKDYKYUSXPML-UHFFFAOYSA-N
CC1=CC=C(NC(CC#C)C2=CC=CO2)C=C1
C15H15NO
null
null
N-[1-(furan-2-yl)but-3-yn-1-yl]-4-methylaniline
null
null
null
InChI=1S/C18H23Cl2N3O4/c1-22-8-15(27-9-16(22)25)18(26)23-4-2-10(3-5-23)17(21)11-6-12(19)13(20)7-14(11)24/h6-7,10,15,17,24H,2-5,8-9,21H2,1H3/t15-,17+/m0/s1
MVMLICYKOYQKJD-DOTOQJQBSA-N
CN1C[C@H](OCC1=O)C(=O)N2CCC(CC2)[C@H](C3=CC(=C(C=C3O)Cl)Cl)N
C18H23Cl2N3O4
CN1CC(OCC1=O)C(=O)N2CCC(CC2)C(C3=CC(=C(C=C3O)Cl)Cl)N
(6S)-6-[4-[(R)-amino-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidine-1-carbonyl]-4-methylmorpholin-3-one
(6S)-6-{4-[(R)-amino(4,5-dichloro-2-hydroxyphenyl)methyl]piperidine-1-carbonyl}-4-methylmorpholin-3-one
null
null
null
InChI=1S/C51H27N5OS/c52-28-31-25-39(44(26-32(31)29-53)56-50-37-13-4-2-11-35(37)34-10-1-3-12-36(34)49(50)38-14-9-23-54-51(38)56)30-19-21-45-40(24-30)41-27-33(20-22-46(41)57-45)55-42-15-5-7-17-47(42)58-48-18-8-6-16-43(48)55/h1-27H
MVMMUTROWBCQOX-UHFFFAOYSA-N
N#CC1=CC(N2C3=NC=CC=C3C3=C4C=CC=CC4=C4C=CC=CC4=C23)=C(C=C1C#N)C1=CC=C2OC3=CC=C(C=C3C2=C1)N1C2=CC=CC=C2SC2=CC=CC=C12
C51H27N5OS
null
null
4-{19,21-diazapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁵,²⁰]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-21-yl}-5-[12-(10H-phenothiazin-10-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl]benzene-1,2-dicarbonitrile
null
null
null
InChI=1S/C17H14N6O/c1-11(2)14-10-23(22-21-14)15-5-4-12(3)6-16(15)24-17-19-8-13(7-18)9-20-17/h4-6,8-10H,1H2,2-3H3
MVMOPDOVUGQWOC-UHFFFAOYSA-N
CC(=C)C1=CN(N=N1)C1=C(OC2=NC=C(C=N2)C#N)C=C(C)C=C1
C17H14N6O
null
null
2-{5-methyl-2-[4-(prop-1-en-2-yl)-1H-1,2,3-triazol-1-yl]phenoxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C22H23F2N3O5S/c1-22(2)10-21(28)26(11-13-3-4-13)19-6-5-15(8-16(19)22)25-33(31,32)12-14-7-20(27(29)30)18(24)9-17(14)23/h5-9,13,25H,3-4,10-12H2,1-2H3
MVMUVSSJCNNXSD-UHFFFAOYSA-N
CC1(C)CC(=O)N(CC2CC2)C2=CC=C(N[S](=O)(=O)CC3=CC(=C(F)C=C3F)[N](=O)=O)C=C12
C22H23F2N3O5S
null
null
N-[1-(cyclopropylmethyl)-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1-(2,4-difluoro-5-nitrophenyl)methanesulfonamide
null
null
null
InChI=1S/C59H38N2/c1-3-15-39(16-4-1)40-27-32-45(33-28-40)60-54-24-12-9-21-47(54)48-37-43(31-36-55(48)60)42-30-34-50-49(38-42)58-46-20-8-7-17-41(46)29-35-53(58)59(50)51-22-10-13-25-56(51)61(44-18-5-2-6-19-44)57-26-14-11-23-52(57)59/h1-38H
MVMUXTTZKAFWSO-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2C2(C3=CC=C(C=C3C3=C4C=CC=CC4=CC=C23)C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=CC=C12
C59H38N2
null
null
10'-(9-{[1,1'-biphenyl]-4-yl}-9H-carbazol-3-yl)-10-phenyl-10H-spiro[acridine-9,7'-benzo[c]fluorene]
null
null
null
InChI=1S/C65H83FN12O15/c1-35(2)26-45-57(85)76-51(30-40-19-23-43(80)24-20-40)65(93)78-34-41(66)31-52(78)63(91)75-47(28-38-14-9-6-10-15-38)59(87)71-46(27-37-12-7-5-8-13-37)58(86)73-49(32-53(68)81)60(88)74-50(33-54(82)83)61(89)72-48(29-39-17-21-42(79)22-18-39)62(90)77-55(36(3)4)64(92)69-44(16-11-25-67)56(84)70-45/h5-10,12...
MVMWQTWIVWRTGH-YLLVRBOVSA-N
[H][C@@]12C[C@@H](F)CN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C
C65H83FN12O15
null
null
2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,31R,32aS)-21-(3-aminopropyl)-3,6-dibenzyl-9-(carbamoylmethyl)-31-fluoro-15,27-bis[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-18-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]acetic acid
null
null
null
InChI=1S/C24H21FN6/c25-21-14-19(6-7-20(21)18-4-2-1-3-5-18)22-15-27-17-24(29-22)31-12-10-30(11-13-31)23-16-26-8-9-28-23/h1-9,14-17H,10-13H2
MVMZNWHFTXFLIB-UHFFFAOYSA-N
FC1=C(C=CC(=C1)C1=NC(=CN=C1)N1CCN(CC1)C1=NC=CN=C1)C1=CC=CC=C1
C24H21FN6
C1CN(CCN1C2=NC=CN=C2)C3=NC(=CN=C3)C4=CC(=C(C=C4)C5=CC=CC=C5)F
2-(3-fluoro-4-phenylphenyl)-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrazine
2-{2-fluoro-[1,1'-biphenyl]-4-yl}-6-[4-(pyrazin-2-yl)piperazin-1-yl]pyrazine
null
{"us":1}
null
InChI=1S/C24H20F10N4O3S/c1-4-38-18(37(3)24(33,34)22(28,29)23(30,31)32)9-6-15(20(38)39)19-17(42(40,41)5-2)8-7-16(36-19)13-10-14(12-35-11-13)21(25,26)27/h6-12H,4-5H2,1-3H3
MVNADQLCDCNYRQ-UHFFFAOYSA-N
CCN1C(=O)C(=CC=C1N(C)C(F)(F)C(F)(F)C(F)(F)F)C1=C(C=CC(=N1)C1=CN=CC(=C1)C(F)(F)F)[S](=O)(=O)CC
C24H20F10N4O3S
null
null
3-[5-(ethanesulfonyl)-5'-(trifluoromethyl)-[2,3'-bipyridin]-6-yl]-1-ethyl-6-[(1,1,2,2,3,3,3-heptafluoropropyl)(methyl)amino]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C27H29F2N3O4/c1-36-25-8-6-20-18(4-9-26(34)35)3-5-21(27(20)31-25)24(33)16-32-12-10-19(11-13-32)30-15-17-2-7-22(28)23(29)14-17/h2-9,14,19,24,30,33H,10-13,15-16H2,1H3,(H,34,35)/b9-4+
MVNAEVYJXGRVFX-RUDMXATFSA-N
COC1=NC2=C(C=CC(=C2C=C1)/C=C/C(=O)O)C(CN3CCC(CC3)NCC4=CC(=C(C=C4)F)F)O
C27H29F2N3O4
COC1=NC2=C(C=CC(=C2C=C1)C=CC(=O)O)C(CN3CCC(CC3)NCC4=CC(=C(C=C4)F)F)O
(E)-3-[8-[2-[4-[(3,4-difluorophenyl)methylamino]piperidin-1-yl]-1-hydroxyethyl]-2-methoxyquinolin-5-yl]prop-2-enoic acid
(2E)-3-{8-[2-(4-{[(3,4-difluorophenyl)methyl]amino}piperidin-1-yl)-1-hydroxyethyl]-2-methoxyquinolin-5-yl}prop-2-enoic acid
null
null
null
InChI=1S/C19H18BrN5O3/c1-12-4-3-5-16(25-19(26)24(2)22-23-25)14(12)11-28-17-7-6-13(10-15(17)20)18-21-8-9-27-18/h3-7,10H,8-9,11H2,1-2H3
MVNFMFFLQNZLGP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C2=NCCO2)C(C)=CC=C1
C19H18BrN5O3
null
null
1-(2-{[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H14ClF3N4O3S/c1-3-9-19-22(14(24)21(9)13(17)18)11-8(16)6-7(15)12(26)20(11)5-4-10(23)25-2/h6,13H,3-5H2,1-2H3
MVNHYHZVXISKDH-UHFFFAOYSA-N
CCC1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(=S)N1CCC(=O)OC
C14H14ClF3N4O3S
null
null
methyl 3-{3-chloro-6-[4-(difluoromethyl)-3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-sulfanylidene-1,2-dihydropyridin-1-yl}propanoate
null
null
null
InChI=1S/C2H3Cl2FS/c1-6-2(3,4)5/h1H3
MVNIBDSZIREUJC-UHFFFAOYSA-N
CSC(F)(Cl)Cl
C2H3Cl2FS
CSC(F)(Cl)Cl
dichloro-fluoro-methylsulfanylmethane
dichloro(fluoro)(methylsulfanyl)methane
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0003862","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0001026"],"directParent":"CHEMONTID:0004160","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
null
null
InChI=1S/C17H15ClN4O4/c1-2-25-17-15(7-4-9-19-17)21-10-8-16(20-21)26-11-12-13(18)5-3-6-14(12)22(23)24/h3-10H,2,11H2,1H3
MVNKAOHZGYWAEH-UHFFFAOYSA-N
CCOC1=C(C=CC=N1)N1C=CC(OCC2=C(C=CC=C2Cl)[N](=O)=O)=N1
C17H15ClN4O4
null
null
3-{3-[(2-chloro-6-nitrophenyl)methoxy]-1H-pyrazol-1-yl}-2-ethoxypyridine
null
null
null
InChI=1S/C17H13F8NO3S2/c1-10-7-26-8-13(30(27)9-16(20,21)22)14(10)15(18,19)6-11-2-4-12(5-3-11)31(28,29)17(23,24)25/h2-5,7-8H,6,9H2,1H3
MVNMGDOXBVWZLM-UHFFFAOYSA-N
CC1=C(C(=CN=C1)[S](=O)CC(F)(F)F)C(F)(F)CC1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F
C17H13F8NO3S2
CC1=C(C(=CN=C1)S(=O)CC(F)(F)F)C(F)(F)CC1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
null
4-[1,1-difluoro-2-(4-trifluoromethanesulfonylphenyl)ethyl]-3-methyl-5-(2,2,2-trifluoroethanesulfinyl)pyridine
null
null
null
InChI=1S/C22H26ClFN6O3/c1-22(2,32)19(24)11-27-21(31)16-9-25-17(7-18(16)29-14-3-5-33-6-4-14)15-10-28-30-12-13(23)8-26-20(15)30/h7-10,12,14,19,32H,3-6,11H2,1-2H3,(H,25,29)(H,27,31)/t19-/m1/s1
MVNPNOAQHFSIEE-LJQANCHMSA-N
CC(C)(O)[C@H](F)CNC(=O)C1=C(NC2CCOCC2)C=C(N=C1)C1=C2N=CC(Cl)=CN2N=C1
C22H26ClFN6O3
CC(C)(O)C(F)CNC(=O)C1=C(NC2CCOCC2)C=C(N=C1)C1=C2N=CC(Cl)=CN2N=C1
6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
6-{6-chloropyrazolo[1,5-a]pyrimidin-3-yl}-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(oxan-4-yl)amino]pyridine-3-carboxamide
null
null
null
InChI=1S/C41H71N11O19/c1-5-18(2)30(41(70)71)50-38(67)26(17-54)49-40(69)32(20(4)56)52-36(65)24(11-14-29(60)61)46-34(63)22(8-6-7-15-42)45-35(64)23(10-12-27(44)57)47-37(66)25(16-53)48-39(68)31(19(3)55)51-33(62)21(43)9-13-28(58)59/h18-26,30-32,53-56H,5-17,42-43H2,1-4H3,(H2,44,57)(H,45,64)(H,46,63)(H,47,66)(H,48,68)(H,49,69...
MVNRCGWLYRNARM-NQBPHGTQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)[C@@H](C)O)C(O)=O
C41H71N11O19
null
null
(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-carboxybutanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]hexanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C19H15ClN6O3S/c1-2-30(28,29)18-16(23-14-9-11(20)5-8-25(14)18)26-17(27)12-3-4-13(22-15(12)24-26)19(10-21)6-7-19/h3-5,8-9H,2,6-7H2,1H3,(H,22,24)
MVNRWIGSDXRFFI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Cl)C=CN12)N1NC2=NC(=CC=C2C1=O)C1(CC1)C#N
C19H15ClN6O3S
null
null
1-{2-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-6-yl}cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C13H18F6O4S/c1-23-10(20)12(16,9-2-4-11(14,15)5-3-9)8-24(21,22)7-6-13(17,18)19/h9H,2-8H2,1H3
MVNUSOQHMQJTLC-UHFFFAOYSA-N
COC(=O)C(F)(C[S](=O)(=O)CCC(F)(F)F)C1CCC(F)(F)CC1
C13H18F6O4S
COC(=O)C(F)(CS(=O)(=O)CCC(F)(F)F)C1CCC(F)(F)CC1
null
methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-3-(3,3,3-trifluoropropanesulfonyl)propanoate
null
null
null
InChI=1S/C22H26F3N3O3/c1-13-4-6-15(7-5-13)17-26-27-18(31-17)21(9-10-21)16-8-11-28(12-14(16)2)19(29)20(3,30)22(23,24)25/h4-7,14,16,30H,8-12H2,1-3H3/t14?,16?,20-/m1/s1
MVNZMVRBBSOGOS-QJXPYNDKSA-N
CC1CN(CCC1C2(CC2)C3=NN=C(O3)C4=CC=C(C=C4)C)C(=O)[C@](C)(C(F)(F)F)O
C22H26F3N3O3
CC1CN(CCC1C2(CC2)C3=NN=C(O3)C4=CC=C(C=C4)C)C(=O)C(C)(C(F)(F)F)O
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[3-methyl-4-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]piperidin-1-yl]propan-1-one
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-(3-methyl-4-{1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl}piperidin-1-yl)propan-1-one
null
null
null
InChI=1S/C26H17ClN2O2/c1-19-7-2-3-9-21(19)14-15-22-10-4-5-11-24(22)25(29-28)26(30)31-18-6-8-20-12-16-23(27)17-13-20/h2-5,7,9-13,16-17H,18H2,1H3
MVOATSDSSCKXST-UHFFFAOYSA-N
CC1=C(C=CC=C1)C#CC1=C(C=CC=C1)C(=[N+]=[N-])C(=O)OCC#CC1=CC=C(Cl)C=C1
C26H17ClN2O2
null
null
3-(4-chlorophenyl)prop-2-yn-1-yl 2-diazo-2-{2-[2-(2-methylphenyl)ethynyl]phenyl}acetate
null
null
null
InChI=1S/C11H15N3O3S/c1-4-18-7-5-8(15)14(10(7)16)11-12-9(6(2)3)17-13-11/h5-6,8,15H,4H2,1-3H3
MVOCNWFQAZHSCZ-UHFFFAOYSA-N
CCSC1=CC(O)N(C1=O)C1=NOC(=N1)C(C)C
C11H15N3O3S
null
null
3-(ethylsulfanyl)-5-hydroxy-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C31H27Cl2N5O3/c32-22-7-4-8-23(33)25(22)27-37-31(11-2-1-3-12-31)29(41)38(27)17-24(39)35-20-10-9-18-15-30(16-19(18)14-20)21-6-5-13-34-26(21)36-28(30)40/h4-10,13-14H,1-3,11-12,15-17H2,(H,35,39)(H,34,36,40)/t30-/m1/s1
MVOFRNAJLZRULH-SSEXGKCCSA-N
C1CCC2(CC1)C(=O)N(C(=N2)C3=C(C=CC=C3Cl)Cl)CC(=O)NC4=CC5=C(C[C@@]6(C5)C7=C(NC6=O)N=CC=C7)C=C4
C31H27Cl2N5O3
C1CCC2(CC1)C(=O)N(C(=N2)C3=C(C=CC=C3Cl)Cl)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4
2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl]-N-[(2R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl]acetamide
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0000027","CHEMONTID:0000213","CHEMONTID:0002564","CHEMONTID:0003282","CHEMONTID:0003886","CHEMONTID:0001402","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0003...
{"us":1}
null
InChI=1S/C29H34F2N6O2/c1-16(2)14-36-27(20-10-11-20)19(5)26(32-36)22-12-18(4)25(13-17(22)3)39-15-23-21(28(30)31)8-7-9-24(23)37-29(38)35(6)33-34-37/h7-9,12-13,16,20,28H,10-11,14-15H2,1-6H3
MVOGVZNSIVSEPZ-UHFFFAOYSA-N
CC(C)CN1N=C(C(C)=C1C1CC1)C1=C(C)C=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C(C)=C1
C29H34F2N6O2
null
null
1-[2-({4-[5-cyclopropyl-4-methyl-1-(2-methylpropyl)-1H-pyrazol-3-yl]-2,5-dimethylphenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H28N4O2/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)31)28-16(2)29(21)19-7-5-6-17(12-19)8-11-22(30)27-4/h5-7,12-13,15,20H,8-11H2,1-4H3,(H,27,30)/t15-,20-,25-/m0/s1
MVOIKRXDXNTYNG-SOJACNMYSA-N
C[C@H]1[C@@H]2CCC3=C([C@]2(C=C(C1=O)C#N)C)N=C(N3C4=CC=CC(=C4)CCC(=O)NC)C
C25H28N4O2
CC1C2CCC3=C(C2(C=C(C1=O)C#N)C)N=C(N3C4=CC=CC(=C4)CCC(=O)NC)C
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
3-{3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-3H,4H,5H,5aH,6H,7H,9aH-naphtho[1,2-d]imidazol-3-yl]phenyl}-N-methylpropanamide
null
{"wo":1}
null
InChI=1S/C27H38BrNO3/c1-25(2,3)19-14-17(15-20(23(19)30)26(4,5)6)21(16-11-10-12-18(28)13-16)22(29)24(31)32-27(7,8)9/h10-15,21-22,30H,29H2,1-9H3/t21-,22+/m0/s1
MVOIWWHMTOOPJJ-FCHUYYIVSA-N
CC(C)(C)OC(=O)[C@H](N)[C@@H](C1=CC(Br)=CC=C1)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
C27H38BrNO3
null
null
tert-butyl (2R,3R)-2-amino-3-(3-bromophenyl)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
null
null
null
InChI=1S/C40H44N2O2/c1-30(33-20-11-7-12-21-33)41(29-32-18-9-6-10-19-32)38(35-23-13-8-14-24-35)28-39(43)42(44-40(3,4)5)31(2)36-27-17-25-34-22-15-16-26-37(34)36/h6-27,30-31,38H,28-29H2,1-5H3/t30-,31+,38+/m1/s1
MVOUHMRYTWFUKI-XTSLUAIHSA-N
C[C@@H](N(CC1=CC=CC=C1)[C@@H](CC(=O)N(OC(C)(C)C)[C@@H](C)C1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1)C1=CC=CC=C1
C40H44N2O2
CC(C1=CC=CC=C1)N(CC2=CC=CC=C2)C(CC(=O)N(C(C)C3=CC=CC4=CC=CC=C43)OC(C)(C)C)C5=CC=CC=C5
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-N-[(2-methylpropan-2-yl)oxy]-N-[(1S)-1-naphthalen-1-ylethyl]-3-phenylpropanamide
(3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-N-(tert-butoxy)-N-[(1S)-1-(naphthalen-1-yl)ethyl]-3-phenylpropanamide
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0002239","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001878","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
null
null
InChI=1S/C25H32N8O4S/c1-3-27-17-24(34)31(2)18-11-14-32(15-12-18)30-25(35)22-16-20(19-8-6-7-13-28-19)29-33(22)21-9-4-5-10-23(21)38(26,36)37/h4-10,13,16,18,27H,3,11-12,14-15,17H2,1-2H3,(H,30,35)(H2,26,36,37)
MVOVPKYBZANELM-UHFFFAOYSA-N
CCNCC(=O)N(C)C1CCN(CC1)NC(=O)C1=CC(=NN1C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC=CC=N1
C25H32N8O4S
CCNCC(=O)N(C)C1CCN(CC1)NC(=O)C1=CC(=NN1C1=C(C=CC=C1)S(N)(=O)=O)C1=CC=CC=N1
null
N-{4-[2-(ethylamino)-N-methylacetamido]piperidin-1-yl}-3-(pyridin-2-yl)-1-(2-sulfamoylphenyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H19F3N6O3S/c1-4-14-6-5-7-18(31-21(32)30(3)28-29-31)15(14)10-33-20-27-17(11-35-20)16-8-13(2)9-19(26-16)34-12-22(23,24)25/h4-9,11H,1,10,12H2,2-3H3
MVOWIESARVPCRF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC(C)=CC(OCC(F)(F)F)=N2)C(C=C)=CC=C1
C22H19F3N6O3S
null
null
1-{3-ethenyl-2-[({4-[4-methyl-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H16ClF2N3O2S/c1-11(2)13-7-14(18(24)15(23)8-13)17-19(28)26-5-6-30-21(26)27(20(17)29)10-12-3-4-16(22)25-9-12/h3-9,11H,10H2,1-2H3
MVPHMSWHPWVQSN-UHFFFAOYSA-N
CC(C)C1=CC(F)=C(F)C(=C1)[C-]1C(=O)N2C=CSC2=[N+](CC2=CN=C(Cl)C=C2)C1=O
C21H16ClF2N3O2S
null
null
8-[(6-chloropyridin-3-yl)methyl]-6-[2,3-difluoro-5-(propan-2-yl)phenyl]-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C12H19BrO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h9-10H,2-8H2,1H3/b11-9+
MVPHRGVPCPRSTG-PKNBQFBNSA-N
CCCCCCCC1C/C(=C\Br)/OC1=O
C12H19BrO2
CCCCCCCC1C/C(=C\Br)OC1=O
(5E)-5-(bromomethylidene)-3-heptyloxolan-2-one
(5E)-5-(bromomethylidene)-3-heptyloxolan-2-one
{"alternativeParents":["CHEMONTID:0002354","CHEMONTID:0000050","CHEMONTID:0002864","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003904","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001967","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C31H37NO4/c1-34-27-12-8-25(9-13-27)31(24-6-4-3-5-7-24,26-10-14-28(35-2)15-11-26)36-23-30(22-33)18-16-29(17-19-30)20-32-21-29/h3-15,32-33H,16-23H2,1-2H3
MVPIBCJKYKETRZ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4(CCC5(CC4)CNC5)CO
C31H37NO4
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4(CCC5(CC4)CNC5)CO
[7-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-azaspiro[3.5]nonan-7-yl]methanol
(7-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-2-azaspiro[3.5]nonan-7-yl)methanol
null
null
null
InChI=1S/C27H34O4S2/c1-19-6-10-22(11-7-19)32(28)23(18-33(29,30)24-12-8-20(2)9-13-24)17-31-25-16-21-14-15-27(25,5)26(21,3)4/h6-13,18,21,25H,14-17H2,1-5H3/b23-18+/t21-,25+,27+,32?/m1/s1
MVPIVOLLNFMEIV-ALQIJTJRSA-N
[H][C@@]12CC[C@@](C)([C@H](C1)OC\C(=C/[S](=O)(=O)C1=CC=C(C)C=C1)[S](=O)C1=CC=C(C)C=C1)C2(C)C
C27H34O4S2
null
null
(1R,2S,4R)-1,7,7-trimethyl-2-{[(2E)-2-(4-methylbenzenesulfinyl)-3-(4-methylbenzenesulfonyl)prop-2-en-1-yl]oxy}bicyclo[2.2.1]heptane
null
null
null
InChI=1S/C20H15F4N7O/c1-10-8-31(29-27-10)12-6-15(22)17(25-7-12)13-5-11(21)3-4-16(13)26-20(32)14-9-30(2)28-18(14)19(23)24/h3-9,19H,1-2H3,(H,26,32)
MVPIXGPSFAYAMG-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=C(F)C=C(C=N2)N2C=C(C)N=N2)C(=N1)C(F)F
C20H15F4N7O
null
null
3-(difluoromethyl)-N-{4-fluoro-2-[3-fluoro-5-(4-methyl-1H-1,2,3-triazol-1-yl)pyridin-2-yl]phenyl}-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H39NS.4Cl.Pt/c1-2-3-4-5-6-7-8-9-10-14-18-21-19-17-20-15-12-11-13-16-20;;;;;/h2-19H2,1H3;;;;;/q;4*-1;+4
MVPKJBLMWVETOI-UHFFFAOYSA-N
CCCCCCCCCCCC[S]1CC[N]2(CCCCC2)[Pt+4]1([Cl-])([Cl-])([Cl-])[Cl-]
C19H39Cl4NPtS
null
null
null
null
null
null
InChI=1S/C43H60O13/c1-17(15-21-20-8-9-22-38-16-53-42(51,40(22,30(20)47)31(21)48)32(49)26(38)36(3,4)13-11-24(38)44)34-54-25-12-14-37(5,6)27-33(50)43(52)41-23(39(25,27)35(55-34)56-43)10-7-19(29(41)46)18(2)28(41)45/h17,19-27,29-30,32-35,44,46-47,49-52H,2,7-16H2,1,3-6H3/t17-,19+,20+,21+,22+,23+,24+,25+,26-,27?,29-,30-,32+,...
MVPNSGQZDWOVON-YZVZIXOJSA-N
[H][C@@]12CC[C@]3([H])[C@@]([C@@H]1O)(C(=O)[C@H]2C[C@@H](C)[C@]1([H])O[C@@]2([H])CCC(C)(C)C4([H])[C@H](O)[C@@]5(O)O[C@@]([H])(O1)[C@@]24[C@]1([H])CC[C@]2([H])[C@@H](O)[C@]51C(=O)C2=C)[C@]1(O)OC[C@]32[C@@H](O)CCC(C)(C)[C@@]2([H])[C@@H]1O
C43H60O13
[H]C12CCC3([H])C(C1O)(C(=O)C2CC(C)C1([H])OC2([H])CCC(C)(C)C4([H])C(O)C5(O)OC([H])(O1)C24C1([H])CCC2([H])C(O)C51C(=O)C2=C)C1(O)OCC32C(O)CCC(C)(C)C2([H])C1O
null
(1S,3R,5R,7S,12R,13S,16S,19R,20S,21R)-1,20,21-trihydroxy-10,10-dimethyl-17-methylidene-5-[(2R)-1-[(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl]propan-2-yl]-2,4,6-trioxahexacyclo[9.8.1.1¹⁶,¹⁹.0³,¹².0⁷,¹².0¹³,¹⁹]henicosan-18-one
null
null
null
InChI=1S/C22H14F6N4O3S2/c1-2-37(34,35)16-10-12(18-29-8-6-17(31-18)21(23,24)25)11-30-19(16)32-9-7-13-14(20(32)33)4-3-5-15(13)36-22(26,27)28/h3-11H,2H2,1H3
MVPNSTQXABAYPA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=NC=CC(=N1)C(F)(F)F)N1C=CC2=C(SC(F)(F)F)C=CC=C2C1=O
C22H14F6N4O3S2
null
null
2-[3-(ethanesulfonyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-yl]-5-[(trifluoromethyl)sulfanyl]-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C20H21N3O7/c1-29-19-21-9-12(17(27)16-13(24)3-2-4-14(16)25)18(28)23(19)11-5-7-20(8-6-11)22-15(26)10-30-20/h5,7,9,11,24H,2-4,6,8,10H2,1H3,(H,22,26)
MVPONRYUKSOKPX-UHFFFAOYSA-N
COC1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1CCC2(NC(=O)CO2)C=C1
C20H21N3O7
null
null
8-[5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-methoxy-6-oxo-1,6-dihydropyrimidin-1-yl]-1-oxa-4-azaspiro[4.5]dec-6-en-3-one
null
null
null
InChI=1S/C51H37F10N/c52-38-26-27-45(43-18-7-5-15-40(43)34-28-36(50(56,57)58)30-37(29-34)51(59,60)61)48(31-38)62(46-20-10-8-16-41(46)33-22-24-35(25-23-33)49(53,54)55)47-21-11-9-19-44(47)42-17-6-4-14-39(42)32-12-2-1-3-13-32/h4-11,14-32H,1-3,12-13H2
MVPOWSVOFLOODN-UHFFFAOYSA-N
FC1=CC(N(C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=C(C=CC=C2)C2=C(C=CC=C2)C2CCCCC2)=C(C=C1)C1=C(C=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C51H37F10N
FC1=CC(N(C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=C(C=CC=C2)C2=C(C=CC=C2)C2CCCCC2)=C(C=C1)C1=C(C=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
null
N-{2-[3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-5-fluorophenyl}-2'-cyclohexyl-N-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-[1,1'-biphenyl]-2-amine
null
null
null
InChI=1S/C19H14Cl2F3N3O/c1-26(19(28)15-16(18(23)24)25-27(2)17(15)21)14-6-4-3-5-11(14)10-7-8-13(22)12(20)9-10/h3-9,18H,1-2H3
MVPSCWLBXZEHOL-UHFFFAOYSA-N
CN(C(=O)C1=C(Cl)N(C)N=C1C(F)F)C1=C(C=CC=C1)C1=CC(Cl)=C(F)C=C1
C19H14Cl2F3N3O
null
null
5-chloro-N-{3'-chloro-4'-fluoro-[1,1'-biphenyl]-2-yl}-3-(difluoromethyl)-N,1-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C13H18ClO4PS/c1-3-17-19(16,18-4-2)10-9-13(15)20-12-7-5-11(14)6-8-12/h5-8H,3-4,9-10H2,1-2H3
MVPSJOWROPXTKE-UHFFFAOYSA-N
CCO[P](=O)(CCC(=O)SC1=CC=C(Cl)C=C1)OCC
C13H18ClO4PS
null
null
diethyl {3-[(4-chlorophenyl)sulfanyl]-3-oxopropyl}phosphonate
null
null
null
InChI=1S/C23H28F3N3O4.ClH/c24-23(25,26)15-33-20-8-4-3-7-19(20)28-11-9-27(10-12-28)13-16(30)14-29-21(31)17-5-1-2-6-18(17)22(29)32;/h1-4,7-8,16-18,30H,5-6,9-15H2;1H/t16-,17?,18?;/m0./s1
MVPUHAPXRZWYIX-LQLXLQOXSA-N
Cl.[H]C12CC=CCC1([H])C(=O)N(C[C@@H](O)CN1CCN(CC1)C1=C(OCC(F)(F)F)C=CC=C1)C2=O
C23H29ClF3N3O4
C1CN(CCN1CC(CN2C(=O)C3CC=CCC3C2=O)O)C4=CC=CC=C4OCC(F)(F)F.Cl
2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
2-[(2S)-2-hydroxy-3-{4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl}propyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione hydrochloride
{"alternativeparents":["CHEMONTID:0003359","CHEMONTID:0001820","CHEMONTID:0004670","CHEMONTID:0000127","CHEMONTID:0000284","CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0003031","CHEMONTID:0001658","CHEMONTID:0003449","CHEMONTID:0003033","CHEMONTID:0001897","CHEMONTID:000166...
{"ep":1,"us":1,"wo":2}
null
InChI=1S/C22H27N3O4S/c1-7-15(3)28-22(26)17-10-9-11-18(12-17)29-21-20(30(6)27)13-19(16(4)24-21)23-14-25(5)8-2/h7,9-15H,1,8H2,2-6H3
MVPUUVBFTRZKAR-UHFFFAOYSA-N
CCN(C)C=NC1=CC(=C(OC2=CC(=CC=C2)C(=O)OC(C)C=C)N=C1C)[S](C)=O
C22H27N3O4S
null
null
but-3-en-2-yl 3-{[5-({[ethyl(methyl)amino]methylidene}amino)-3-methanesulfinyl-6-methylpyridin-2-yl]oxy}benzoate
null
null
null
InChI=1S/C32H35F3N4O5.C2HF3O2/c33-32(34,35)29-22-28(10-11-30(29)39(41)42)44-27-12-16-38(17-13-27)31(40)14-15-36-18-20-37(21-19-36)25-6-8-26(9-7-25)43-23-24-4-2-1-3-5-24;3-2(4,5)1(6)7/h1-11,22,27H,12-21,23H2;(H,6,7)
MVPVYTYZKNFUMM-UHFFFAOYSA-N
OC(=O)C(F)(F)F.FC(F)(F)C1=C(C=CC(OC2CCN(CC2)C(=O)CCN2CCN(CC2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1)[N](=O)=O
C34H36F6N4O7
null
null
3-{4-[4-(benzyloxy)phenyl]piperazin-1-yl}-1-{4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl}propan-1-one; trifluoroacetic acid
null
null
null
InChI=1S/C27H27ClN6O9S/c1-27(2,30-26(37)41-15-18-9-5-3-6-10-18)23(36)43-21(22(35)42-19-11-7-4-8-12-19)33-17-40-16-32(25(33)31-34(38)39)14-20-13-29-24(28)44-20/h3-13,21H,14-17H2,1-2H3,(H,30,37)
MVQCGLMGGGQFKU-UHFFFAOYSA-N
CC(C)(NC(=O)OCC1=CC=CC=C1)C(=O)OC(N1COCN(CC2=CN=C(Cl)S2)C1=N[N](=O)=O)C(=O)OC1=CC=CC=C1
C27H27ClN6O9S
null
null
1-{5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinan-3-yl}-2-oxo-2-phenoxyethyl 2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C19H11F6N7OS/c1-9-7-27-32(31-9)16-11(18(20,21)22)6-13(29-30-16)10-4-2-3-5-12(10)28-17(33)14-15(19(23,24)25)34-8-26-14/h2-8H,1H3,(H,28,33)
MVQGWSVICAXHCG-UHFFFAOYSA-N
CC1=NN(N=C1)C1=C(C=C(N=N1)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1)C(F)(F)F
C19H11F6N7OS
null
null
N-{2-[6-(4-methyl-2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridazin-3-yl]phenyl}-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C12H15N3/c1-3-9-7-11(15-12(9)14-6-1)8-10-4-2-5-13-10/h1,3,6-7,10,13H,2,4-5,8H2,(H,14,15)/t10-/m1/s1
MVQHAOQHZJARGP-SNVBAGLBSA-N
C1C[C@@H](NC1)CC2=CC3=C(N2)N=CC=C3
C12H15N3
C1CC(NC1)CC2=CC3=C(N2)N=CC=C3
2-[[(2R)-pyrrolidin-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
(2R)-2-({1H-pyrrolo[2,3-b]pyridin-2-yl}methyl)pyrrolidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Pyrrolopyridine","Aralkylamine","Substituted pyrrole","Pyridine","Heteroaromatic compound","Pyrr...
{"no":1,"tw":1,"jp":1,"wo":1,"cn":1,"ep":2,"ca":1,"us":4}
null
InChI=1S/C15H9BrFN5O/c1-2-10-3-13(23-15-19-7-12(16)8-20-15)14(18-5-10)22-9-11(4-17)6-21-22/h1,3,5-9H,4H2
MVQLTHWCPONEGW-UHFFFAOYSA-N
FCC1=CN(N=C1)C1=C(OC2=NC=C(Br)C=N2)C=C(C=N1)C#C
C15H9BrFN5O
null
null
5-bromo-2-({5-ethynyl-2-[4-(fluoromethyl)-1H-pyrazol-1-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C61H38N2O/c1-3-17-39(18-4-1)43-35-36-56(59-50-25-11-16-30-58(50)64-60(43)59)62(42-32-34-49-48-24-10-15-29-55(48)63(57(49)38-42)40-19-5-2-6-20-40)41-31-33-47-46-23-9-14-28-53(46)61(54(47)37-41)51-26-12-7-21-44(51)45-22-8-13-27-52(45)61/h1-38H
MVQMCNRNBKHCND-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC(=C12)C1=CC=CC=C1)N(C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1
C61H38N2O
O1C2=CC=CC=C2C2=C(C=CC(=C12)C1=CC=CC=C1)N(C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1
null
9-phenyl-N-{6-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-N-{9,9'-spirobi[fluoren]-2-yl}-9H-carbazol-2-amine
null
null
null
InChI=1S/C19H16F6N4OS/c1-29-16(26-13-9-15(19(23,24)25)27-28-17(13)29)12-7-6-10(18(20,21)22)8-14(12)31(30)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3
MVQRCLQHQBGNFM-UHFFFAOYSA-N
CN1C(=NC2=CC(=NN=C12)C(F)(F)F)C1=C(C=C(C=C1)C(F)(F)F)[S](=O)C1CCCC1
C19H16F6N4OS
null
null
6-[2-(cyclopentanesulfinyl)-4-(trifluoromethyl)phenyl]-7-methyl-3-(trifluoromethyl)-7H-imidazo[4,5-c]pyridazine
null
null
null
InChI=1S/C6H11BrN2SSi/c1-11(2,5-7)10-6-8-3-4-9-6/h3-4H,5H2,1-2H3,(H,8,9)
MVQRGCSOLMYURI-UHFFFAOYSA-N
C[Si](C)(CBr)SC1=NC=CN1
C6H11BrN2SSi
C[Si](C)(CBr)SC1=NC=CN1
bromomethyl-(1H-imidazol-2-ylsulfanyl)-dimethylsilane
2-{[(bromomethyl)dimethylsilyl]sulfanyl}-1H-imidazole
null
null
null
InChI=1S/C70H127N21O20/c1-16-37(11)54(67(108)84-44(23-24-48(72)94)61(102)86-46(28-34(5)6)62(103)90-55(69(110)111)38(12)17-2)89-68(109)56(41(15)93)91-63(104)45(27-33(3)4)85-58(99)40(14)81-64(105)47(32-92)87-60(101)43(21-18-19-25-71)82-50(96)30-79-66(107)53(36(9)10)88-51(97)31-77-59(100)42(22-20-26-76-70(74)75)83-57(98)3...
MVQSIJWVDGTZSG-GLMAUGJGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(O)=O
C70H127N21O20
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-3-methylbutanamido]acetamido}propanamido]-5-carbamimidamidopentanamido]acetamido}-3-methylbutanamido]acetamido}hexanamido]-3-hydroxypropanamido]propanamido]-4-methylpentanamido]-3-hydro...
null
null
null
InChI=1S/C17H14ClF5N4O4S2/c1-3-32(30)14-12(25-11-4-10(28)9(18)6-27(11)14)8-5-24-15(26(2)13(8)29)33(31)7-16(19,20)17(21,22)23/h4-6,28H,3,7H2,1-2H3
MVQXPRONCFVGOV-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(O)C(Cl)=CN12)C1=CN=C(N(C)C1=O)[S](=O)CC(F)(F)C(F)(F)F
C17H14ClF5N4O4S2
null
null
5-[6-chloro-3-(ethanesulfinyl)-7-hydroxyimidazo[1,2-a]pyridin-2-yl]-3-methyl-2-(2,2,3,3,3-pentafluoropropanesulfinyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H16N2O3/c22-17(21-18-9-19(23,10-18)11-18)13-3-1-12(2-4-13)16-14-6-8-24-15(14)5-7-20-16/h1-8,23H,9-11H2,(H,21,22)
MVQYONMWGUBTKR-UHFFFAOYSA-N
C1C2(CC1(C2)O)NC(=O)C3=CC=C(C=C3)C4=NC=CC5=C4C=CO5
C19H16N2O3
C1C2(CC1(C2)O)NC(=O)C3=CC=C(C=C3)C4=NC=CC5=C4C=CO5
4-furo[3,2-c]pyridin-4-yl-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzamide
4-{furo[3,2-c]pyridin-4-yl}-N-{3-hydroxybicyclo[1.1.1]pentan-1-yl}benzamide
null
null
null
InChI=1S/C18H15F4N3O3S/c1-8-15(28-9(2)26)14(16(27)25(4)23-8)13-11-6-5-10(19)7-12(11)24(3)17(13)29-18(20,21)22/h5-7H,1-4H3
MVRCYHGATWOXSY-UHFFFAOYSA-N
CN1C(SC(F)(F)F)=C(C2=CC=C(F)C=C12)C1=C(OC(C)=O)C(C)=NN(C)C1=O
C18H15F4N3O3S
null
null
5-{6-fluoro-1-methyl-2-[(trifluoromethyl)sulfanyl]-1H-indol-3-yl}-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C34H34ClF2N7O4/c1-21-38-8-9-41(21)10-12-43-27-15-23(34(45)46-2)14-26(37)33(27)40-31(43)17-42-11-13-44(29-20-47-19-28(29)42)30-4-3-5-32(39-30)48-18-22-6-7-24(35)16-25(22)36/h3-9,14-16,28-29H,10-13,17-20H2,1-2H3/t28-,29+/m1/s1
MVRNUABSCISOEI-ZTMACLEXSA-N
[H][C@@]12COC[C@]1([H])N(CCN2CC1=NC2=C(F)C=C(C=C2N1CCN1C=CN=C1C)C(=O)OC)C1=CC=CC(OCC2=C(F)C=C(Cl)C=C2)=N1
C34H34ClF2N7O4
null
null
methyl 2-{[(4aR,7aS)-4-{6-[(4-chloro-2-fluorophenyl)methoxy]pyridin-2-yl}-octahydrofuro[3,4-b]pyrazin-1-yl]methyl}-4-fluoro-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,3-benzodiazole-6-carboxylate
null
null
null
InChI=1S/C22H19FN2O3/c1-6-14-8-7-9-16-15(14)10-11-17(23)18(16)19-20(28-22(27)12(2)3)13(4)24-25(5)21(19)26/h1,7-12H,2-5H3
MVRPFUMNLWQLOC-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1C)C1=C(F)C=CC2=C1C=CC=C2C#C
C22H19FN2O3
null
null
5-(5-ethynyl-2-fluoronaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C27H26Cl4O4/c1-4-14-35-27(2,3)13-11-20-7-9-21(10-8-20)32-15-5-6-16-34-26-23(28)18-22(19-24(26)29)33-17-12-25(30)31/h1,7-10,12,18-19H,5-6,14-17H2,2-3H3
MVRRARIZJUNEEN-UHFFFAOYSA-N
CC(C)(OCC#C)C#CC1=CC=C(OCCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
C27H26Cl4O4
CC(C)(OCC#C)C#CC1=CC=C(OCCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
null
1,3-dichloro-5-[(3,3-dichloroprop-2-en-1-yl)oxy]-2-(4-{4-[3-methyl-3-(prop-2-yn-1-yloxy)but-1-yn-1-yl]phenoxy}butoxy)benzene
null
null
null
InChI=1S/C16H16BrFN2O3/c1-3-4-5-12(21)14-13(7-6-11(18)15(14)17)23-16-19-8-10(22-2)9-20-16/h6-9H,3-5H2,1-2H3
MVRRVNOZTOBTNF-UHFFFAOYSA-N
CCCCC(=O)C1=C(OC2=NC=C(OC)C=N2)C=CC(F)=C1Br
C16H16BrFN2O3
null
null
1-{2-bromo-3-fluoro-6-[(5-methoxypyrimidin-2-yl)oxy]phenyl}pentan-1-one
null
null
null
InChI=1S/C19H13N/c1-2-6-18(7-3-1)19-12-10-16(11-13-19)8-9-17-5-4-14-20-15-17/h1-7,10-15H
MVRVDPQNEOJMHH-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)C#CC1=CN=CC=C1
C19H13N
null
null
3-(2-{[1,1'-biphenyl]-4-yl}ethynyl)pyridine
null
null
null
InChI=1S/C22H20ClF3N4O4/c1-32-15-9-12(8-13(27)10-15)19-18(20(34-29-19)22(24,25)26)21(31)28-17-3-2-14(11-16(17)23)30-4-6-33-7-5-30/h2-3,8-11H,4-7,27H2,1H3,(H,28,31)
MVRVKFMGDABQGK-UHFFFAOYSA-N
COC1=CC(N)=CC(=C1)C1=NOC(=C1C(=O)NC1=C(Cl)C=C(C=C1)N1CCOCC1)C(F)(F)F
C22H20ClF3N4O4
COC1=CC(N)=CC(=C1)C1=NOC(=C1C(=O)NC1=C(Cl)C=C(C=C1)N1CCOCC1)C(F)(F)F
null
3-(3-amino-5-methoxyphenyl)-N-[2-chloro-4-(morpholin-4-yl)phenyl]-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C27H23N2.2C15H11N2.Ir/c1-26(2)22-16-28-25-21-13-9-8-12-19(21)20-15-14-18(17-10-6-5-7-11-17)23(27(26,3)4)24(20)29(22)25;2*1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;/h5-12,14-16H,1-4H3;2*1-9,11-12H;/q-1;2*-3;+7/i1D3,2D3,3D3,4D3;;;
MVRWVPXOOGXIBR-OUTXPNTFSA-N
[C--]12=[Ir+7]34(=[C--]5N(C=CN5C5=CC=CC=C5)C5=CC=CC=[C-]35)([N]3=C5N6C(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C7=C6C(=CC=C7C6=CC=CC=C6)C6=C5[C-]4=CC=C6)=C3)[C-]3=CC=CC=C3N1C=CN2C1=CC=CC=C1
C57H45IrN6
null
null
13,13,14,14-tetra(²H₃)methyl-5',5'',16-triphenyl-10λ⁵-spiro[1,10λ⁵-diaza-9-iridahexacyclo[10.8.0.0²,¹⁰.0³,⁸.0⁴,¹⁹.0¹⁵,²⁰]icosane-9,7':6,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1'(12'),1''(12''),2(10),3,3',3'',5,6'(9),6''(9),7,8',8'',10',10'',11,15(20),16,18-octadecaene-9,9,9,9,9,9,9-heptakis(ylium)-6',...
null
null
null
InChI=1S/C18H22N2O2/c1-5-16-12(2)18(21)13(3)17(20-16)11-19-22-14(4)15-9-7-6-8-10-15/h6-11,14H,5H2,1-4H3,(H,20,21)
MVRXVGLCIZFPPO-UHFFFAOYSA-N
CCC1=NC(C=NOC(C)C2=CC=CC=C2)=C(C)C(O)=C1C
C18H22N2O2
null
null
2-ethyl-3,5-dimethyl-6-{[(1-phenylethoxy)imino]methyl}pyridin-4-ol
null
null
null
InChI=1S/C49H68N12O18/c1-23(50)41(70)58-34(21-62)46(75)59-35(22-63)45(74)56-32(17-28-18-51-30-13-9-8-12-29(28)30)44(73)61-39(25(3)64)47(76)53-19-36(66)52-20-37(67)60-40(26(4)65)48(77)55-31(14-15-38(68)69)43(72)54-24(2)42(71)57-33(49(78)79)16-27-10-6-5-7-11-27/h5-13,18,23-26,31-35,39-40,51,62-65H,14-17,19-22,50H2,1-4H3,...
MVRYRZISSUJSRK-DXWAAXQSSA-N
C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C49H68N12O18
null
null
(4S)-4-[(2S,3R)-2-(2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]acetamido}acetamido)-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C32H24ClF2N9O4S/c1-17-19(33)6-4-8-24(17)49(47,48)42-21-10-9-20(34)29(27(21)35)40-31-30-22(37-16-38-31)11-12-25(39-30)44-23-7-3-2-5-18(23)28(41-44)32(46)43-14-13-36-26(45)15-43/h2-12,16,42H,13-15H2,1H3,(H,36,45)(H,37,38,40)
MVSDGCGLBJRYNQ-UHFFFAOYSA-N
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=C(C(=C(C=C2)F)NC3=NC=NC4=C3N=C(C=C4)N5C6=CC=CC=C6C(=N5)C(=O)N7CCNC(=O)C7)F
C32H24ClF2N9O4S
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=C(C(=C(C=C2)F)NC3=NC=NC4=C3N=C(C=C4)N5C6=CC=CC=C6C(=N5)C(=O)N7CCNC(=O)C7)F
3-chloro-N-[2,4-difluoro-3-[[6-[3-(3-oxopiperazine-1-carbonyl)indazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
3-chloro-N-[2,4-difluoro-3-({6-[3-(3-oxopiperazine-1-carbonyl)-1H-indazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl}amino)phenyl]-2-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C28H19BrF3N3O6/c1-2-34-25(37)23(22(16-33-34)40-27(39)18-11-7-4-8-12-18)26(38)35(24(36)17-9-5-3-6-10-17)19-13-14-21(20(29)15-19)41-28(30,31)32/h3-16H,2H2,1H3
MVSFGIGBJMTKEK-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C2=CC=CC=C2)=C(C(=O)N(C(=O)C2=CC=CC=C2)C2=CC(Br)=C(OC(F)(F)F)C=C2)C1=O
C28H19BrF3N3O6
null
null
5-({N-[3-bromo-4-(trifluoromethoxy)phenyl]-1-phenylformamido}carbonyl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl benzoate
null
null
null
InChI=1S/C21H17BrF2N2O3/c1-3-8-28-19(27)10-17(14-4-6-16(22)7-5-14)18(11-25)15-9-13(2)20(26-12-15)29-21(23)24/h4-7,9,12,17-18,21H,10H2,1-2H3/t17-,18-/m1/s1
MVSHHOOTIKAKSG-YTXKPMTASA-N
CC#COC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC(F)F)C(C)=C1)C1=CC=C(Br)C=C1
C21H17BrF2N2O3
null
null
prop-1-yn-1-yl (3S,4S)-3-(4-bromophenyl)-4-cyano-4-[6-(difluoromethoxy)-5-methylpyridin-3-yl]butanoate
null
null
null