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/C64H45NO2/c1-63(2)55-24-14-12-23-52(55)54-40-61-62(41-57(54)63)67-60-39-50(35-37-59(60)66-61)65(48-31-26-43(27-32-48)42-16-6-3-7-17-42)49-33-28-44(29-34-49)45-30-36-53-51-22-13-15-25-56(51)64(58(53)38-45,46-18-8-4-9-19-46)47-20-10-5-11-21-47/h3-41H,1-2H3
AZYBCWXMOFQQGL-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC3=C(OC4=CC(=CC=C4O3)N(C3=CC=C(C=C3)C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=C4C5=CC=CC=C5C(C4=C3)(C3=CC=CC=C3)C3=CC=CC=C3)C=C12
C64H45NO2
null
null
N-{[1,1'-biphenyl]-4-yl}-N-[4-(9,9-diphenyl-9H-fluoren-2-yl)phenyl]-11,11-dimethyl-11H-indeno[1,2-b]oxanthren-2-amine
null
null
null
InChI=1S/C28H15ClF5N5O2/c29-21-3-2-17(30)10-19(21)25-24-20(27(41)38-25)7-14(13-1-4-23-35-12-36-39(23)11-13)8-22(24)37-26(40)15-5-16(28(32,33)34)9-18(31)6-15/h1-12,25H,(H,37,40)(H,38,41)/t25-/m0/s1
AZYFKIDXECDHIY-VWLOTQADSA-N
C1=CC(=C(C=C1F)[C@H]2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C5=CN6C(=NC=N6)C=C5)C(=O)N2)Cl
C28H15ClF5N5O2
C1=CC(=C(C=C1F)C2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C5=CN6C(=NC=N6)C=C5)C(=O)N2)Cl
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}-2,3-dihydro-1H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C58H45N3/c1-40-23-35-56-52(37-40)53-39-49(33-36-57(53)61(56)48-31-29-47(30-32-48)59(43-15-7-4-8-16-43)44-17-9-5-10-18-44)60(45-19-11-6-12-20-45)46-27-24-41(25-28-46)42-26-34-51-50-21-13-14-22-54(50)58(2,3)55(51)38-42/h4-39H,1-3H3
AZYGDKXYFQMITJ-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)C8=CC=CC=C8C7(C)C)C9=CC=C(C=C9)N(C1=CC=CC=C1)C1=CC=CC=C1
C58H45N3
CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)C8=CC=CC=C8C7(C)C)C9=CC=C(C=C9)N(C1=CC=CC=C1)C1=CC=CC=C1
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-N-phenyl-9-[4-(N-phenylanilino)phenyl]carbazol-3-amine
N-[4-(9,9-dimethyl-9H-fluoren-2-yl)phenyl]-9-[4-(diphenylamino)phenyl]-6-methyl-N-phenyl-9H-carbazol-3-amine
{"intermediateNodes":["CHEMONTID:0002452"],"alternativeParents":["CHEMONTID:0000020","CHEMONTID:0000210","CHEMONTID:0002334","CHEMONTID:0002497","CHEMONTID:0000284","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Tertiary aromatic amine","Carbazole","Fluorene","1-phenylpyrrole","Indole","I...
{"ep":1,"us":2}
null
InChI=1S/C16H19NO3/c1-20-16(19)14(12-8-4-2-5-9-12)17-15(18)13-10-6-3-7-11-13/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,17,18)
AZYIHOBPANSGMO-UHFFFAOYSA-N
COC(=O)C(=C1CCCCC1)NC(=O)C2=CC=CC=C2
C16H19NO3
COC(=O)C(=C1CCCCC1)NC(=O)C2=CC=CC=C2
methyl 2-benzamido-2-cyclohexylideneacetate
methyl 2-cyclohexylidene-2-(phenylformamido)acetate
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0000321","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000179","intermediateNodes":["CHEMONTID:0000178"]...
null
null
InChI=1S/C9H14BrCl3O/c1-8(5-14)3-9(13,4-10)7(12)2-6(8)11/h6-7,14H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1
AZYKBTZKLMIFCH-XAVMHZPKSA-N
C[C@]1(CO)C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl
C9H14BrCl3O
CC1(CO)CC(Cl)(CBr)C(Cl)CC1Cl
null
[(1R,2R,4S,5R)-5-(bromomethyl)-2,4,5-trichloro-1-methylcyclohexyl]methanol
null
null
null
InChI=1S/C35H22N4O/c1-2-6-23(7-3-1)28-17-21-33-32(22-28)36-35(40-33)27-12-10-24(11-13-27)25-14-18-29(19-15-25)39-37-31-20-16-26-8-4-5-9-30(26)34(31)38-39/h1-22H
AZYOEXCQEFOSPI-UHFFFAOYSA-N
O1C2=CC=C(C=C2N=C1C1=CC=C(C=C1)C1=CC=C(C=C1)N1N=C2C=CC3=CC=CC=C3C2=N1)C1=CC=CC=C1
C35H22N4O
null
null
2-(4'-{2H-naphtho[1,2-d][1,2,3]triazol-2-yl}-[1,1'-biphenyl]-4-yl)-5-phenyl-1,3-benzoxazole
null
null
null
InChI=1S/C32H12BF24.C21H21N2O2S.C12H18.Ru/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-7-8(2)10(4)12(6)11(5)9(...
AZYOSNYPGSAGNC-XCTBJJFSSA-N
[Ru++]123456([NH2][C@]([H])([C@@]([N-]1[S](C1=CC=C(C=C1)C)(=O)=O)(C1=CC=CC=C1)[H])C1=CC=CC=C1)([F]C(F)(F)C1=CC(=C[C-]([B+3]([C-]7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)([C-]7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)[C-]7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)=C1)C(F)(F)F)[C]1(C)=[C]2(C)[C]3(C)=[C]4(C)[C]5(C)=[C]61C
C65H51BF24N2O2RuS
null
null
null
null
null
null
InChI=1S/C26H41N7O9/c1-26(2,3)42-25(37)31-19(13-8-9-15-29-24(36)41-17-18-11-6-5-7-12-18)21(34)30-20(22(35)40-4)14-10-16-28-23(27)32-33(38)39/h5-7,11-12,19-20H,8-10,13-17H2,1-4H3,(H,29,36)(H,30,34)(H,31,37)(H3,27,28,32)/t19-,20-/m0/s1
AZYUMAPUXKAVGQ-PMACEKPBSA-N
COC(=O)[C@H](CCCNC(=N)N[N](=O)=O)NC(=O)[C@H](CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C
C26H41N7O9
COC(=O)C(CCCNC(=N)NN(=O)=O)NC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C
null
methyl (2S)-2-[(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanamido]-5-(N'-nitrocarbamimidamido)pentanoate
null
null
null
InChI=1S/C25H30N8O5/c1-15-5-16(7-17(6-15)22(27)35)10-32-11-20(30-14-32)25(3-2-4-25)24(37)33(12-21(26)34)19(23(36)31-38)8-18-9-28-13-29-18/h5-7,9,11,13-14,19,38H,2-4,8,10,12H2,1H3,(H2,26,34)(H2,27,35)(H,28,29)(H,31,36)/t19-/m1/s1
AZYUTNJELPDMMP-LJQANCHMSA-N
CC1=CC(CN2C=NC(=C2)C2(CCC2)C(=O)N(CC(N)=O)[C@H](CC2=CN=CN2)C(=O)NO)=CC(=C1)C(N)=O
C25H30N8O5
CC1=CC(CN2C=NC(=C2)C2(CCC2)C(=O)N(CC(N)=O)C(CC2=CN=CN2)C(=O)NO)=CC(=C1)C(N)=O
null
3-[(4-{1-[(carbamoylmethyl)[(1R)-1-(hydroxycarbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl]cyclobutyl}-1H-imidazol-1-yl)methyl]-5-methylbenzamide
null
null
null
InChI=1S/C18H15FN4O2/c1-11-9-22-10-23(11)15(8-21)17-24-16(18(2,3)25-17)13-6-12(7-20)4-5-14(13)19/h4-6,9-10,16H,1-3H3
AZYVQUQACDRMFQ-UHFFFAOYSA-N
CC1=CN=CN1C(C#N)=C1OC(C2=CC(=CC=C2F)C#N)C(C)(C)O1
C18H15FN4O2
null
null
3-{2-[cyano(5-methyl-1H-imidazol-1-yl)methylidene]-5,5-dimethyl-1,3-dioxolan-4-yl}-4-fluorobenzonitrile
null
null
null
InChI=1S/C20H19F6N3O7S/c1-18(22,23)19(9-14(28-36-19)10-6-11(21)8-12(7-10)34-3)17(31)27-15-13(4-5-35-15)16(30)29(2)37(32,33)20(24,25)26/h6-8H,4-5,9H2,1-3H3,(H,27,31)
AZYWNAKWGZSTGP-UHFFFAOYSA-N
COC1=CC(F)=CC(=C1)C1=NOC(C1)(C(=O)NC1=C(CCO1)C(=O)N(C)[S](=O)(=O)C(F)(F)F)C(C)(F)F
C20H19F6N3O7S
null
null
5-(1,1-difluoroethyl)-3-(3-fluoro-5-methoxyphenyl)-N-{3-[methyl(trifluoromethanesulfonyl)carbamoyl]-4,5-dihydrofuran-2-yl}-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C65H108N18O20/c1-7-35(6)52(63(101)75-42(64(102)103)19-11-13-23-67)83-55(93)41(20-21-50(87)88)74-60(98)47(30-84)82-62(100)49(32-86)80-58(96)45(27-36-29-72-39-17-9-8-15-37(36)39)78-57(95)43(25-33(2)3)76-56(94)44(26-34(4)5)77-61(99)48(31-85)81-59(97)46(28-51(89)90)79-54(92)40(18-10-12-22-66)73-53(91)38(68)16-14-2...
AZYWPYRLRJUVTB-SGAPJETKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O
C65H108N18O20
null
null
(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]...
null
null
null
InChI=1S/C15H15NO3/c1-2-4-12(5-3-1)9-17-13-6-14(8-16-7-13)18-10-15-11-19-15/h1-8,15H,9-11H2/t15-/m0/s1
AZZGXQGRSDHUST-HNNXBMFYSA-N
C1[C@@H](O1)COC2=CN=CC(=C2)OCC3=CC=CC=C3
C15H15NO3
C1C(O1)COC2=CN=CC(=C2)OCC3=CC=CC=C3
3-[[(2R)-oxiran-2-yl]methoxy]-5-phenylmethoxypyridine
3-(benzyloxy)-5-{[(2R)-oxiran-2-yl]methoxy}pyridine
null
null
null
InChI=1S/C23H14F7N5O2/c1-37-18-10-13(35-11-32-21(34-35)23(28,29)30)5-6-14(18)15-9-12(24)4-7-17(15)33-20(36)19-16(22(25,26)27)3-2-8-31-19/h2-11H,1H3,(H,33,36)
AZZGXRAOJSSUOU-UHFFFAOYSA-N
COC1=C(C=CC(=C1)N1C=NC(=N1)C(F)(F)F)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC(F)=C1
C23H14F7N5O2
null
null
N-{5-fluoro-2'-methoxy-4'-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-[1,1'-biphenyl]-2-yl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C25H16Cl2F4N4O2S/c1-12(23-32-11-33-38-23)34-22(36)17-7-6-16(14-4-2-3-5-15(14)17)20-10-24(37-35-20,25(29,30)31)13-8-18(26)21(28)19(27)9-13/h2-9,11-12H,10H2,1H3,(H,34,36)/t12-,24?/m1/s1
AZZNZCVAEKNWCR-CRWJYURKSA-N
C[C@@H](NC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2)C1=NC=NS1
C25H16Cl2F4N4O2S
null
null
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(1R)-1-(1,2,4-thiadiazol-5-yl)ethyl]naphthalene-1-carboxamide
null
null
null
InChI=1S/C18H19F2N5O5S/c1-2-31(28,29)11-5-6-12(23-16(26)10-3-4-10)22-15(11)24-8-7-13-21-9-14(30-17(19)20)25(13)18(24)27/h5-6,9-10,17H,2-4,7-8H2,1H3,(H,22,23,26)
AZZPKKSWFMVKSG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(NC(=O)C2CC2)C=C1)N1CCC2=NC=C(OC(F)F)N2C1=O
C18H19F2N5O5S
null
null
N-{6-[3-(difluoromethoxy)-5-oxo-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-6-yl]-5-(ethanesulfonyl)pyridin-2-yl}cyclopropanecarboxamide
null
null
null
InChI=1S/C74H113N21O21/c1-39(2)30-48(90-67(109)50(33-43-20-22-44(96)23-21-43)91-68(110)51(34-56(77)97)92-65(107)46(17-11-27-81-74(79)80)88-66(108)49(86-58(99)36-76)32-42-14-7-6-8-15-42)64(106)83-37-59(100)85-45(16-9-10-26-75)63(105)82-38-60(101)87-53(35-57(78)98)72(114)95-29-13-19-55(95)70(112)93-52(31-40(3)4)71(113)94...
AZZRBBCAEOIPNO-NRVONEEQSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C74H113N21O21
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]acetamido}hexanamido]acetamido}-3-carbamoylpropanoyl]pyrrolidin...
null
null
null
InChI=1S/C23H25N3O4/c1-7-26-22(28)19(20(13(2)25-26)30-14(3)27)18-17-9-8-15(12-24)10-16(17)11-23(4,5)21(18)29-6/h8-10H,7,11H2,1-6H3
AZZXNXFKRZCLRH-UHFFFAOYSA-N
CCN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(OC)C(C)(C)CC2=CC(=CC=C12)C#N
C23H25N3O4
null
null
5-(6-cyano-2-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C17H21NO2/c1-20-16(19)17-10-4-6-13(11-18)15(17)9-8-12-5-2-3-7-14(12)17/h8,14H,2-7,9-10H2,1H3/t14-,17+/m1/s1
AZZXVENMPDANIR-CAKDRYDPSA-N
[H][C@@]12CCCCC1=CCC1=C(CCC[C@]21C(=O)OC)C#N
C17H21NO2
[H]C12CCCCC1=CCC1=C(CCCC21C(=O)OC)C#N
null
methyl (4aS,4bR)-1-cyano-2,3,4,4a,4b,5,6,7,8,10-decahydrophenanthrene-4a-carboxylate
null
null
null
InChI=1S/C15H15N7O2/c1-7-19-10-4-9(12(23)5-11(10)20-7)14(24)21-8-2-3-13(18-6-8)22-15(16)17/h2-6,23H,1H3,(H,19,20)(H,21,24)(H4,16,17,18,22)
AZZZBCRVJFZYMA-UHFFFAOYSA-N
CC1=NC2=CC(O)=C(C=C2N1)C(=O)NC1=CN=C(NC(N)=N)C=C1
C15H15N7O2
null
null
N-(6-carbamimidamidopyridin-3-yl)-5-hydroxy-2-methyl-1H-1,3-benzodiazole-6-carboxamide
null
null
null
InChI=1S/C25H20ClF2NS2/c26-20-8-5-10-22(28)25(20)30-15-14-24(29-23-11-4-3-9-21(23)27)31-19-13-12-17-6-1-2-7-18(17)16-19/h1-11,14-15,19H,12-13,16H2/b15-14+,29-24?
AZZZNICAUMTGQV-AGNMECPDSA-N
FC1=CC=CC(Cl)=C1S\C=C\C(SC1CCC2=CC=CC=C2C1)=NC1=C(F)C=CC=C1
C25H20ClF2NS2
null
null
(2E)-3-[(2-chloro-6-fluorophenyl)sulfanyl]-N-(2-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C12H12F3N5O4S/c1-25(21,22)6-7-2-3-9(23-18-7)20-5-4-8(17-20)10-16-11(24-19-10)12(13,14)15/h4-5,9H,2-3,6H2,1H3
BAADEADGPXOJBE-UHFFFAOYSA-N
C[S](=O)(=O)CC1=NOC(CC1)N1C=CC(=N1)C1=NOC(=N1)C(F)(F)F
C12H12F3N5O4S
null
null
3-(methanesulfonylmethyl)-6-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-1-yl}-5,6-dihydro-4H-1,2-oxazine
null
null
null
InChI=1S/C22H16N6O4S/c29-18-12-8-16(9-13-18)20-25-27-22(33-20)23-21(30)26-24-19(14-4-2-1-3-5-14)15-6-10-17(11-7-15)28(31)32/h1-13,29H,(H2,23,26,27,30)
BAANFXMTMMEUJJ-UHFFFAOYSA-N
OC1=CC=C(C=C1)C1=NN=C(NC(=O)NN=C(C2=CC=CC=C2)C2=CC=C(C=C2)[N](=O)=O)S1
C22H16N6O4S
null
null
3-[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-1-{[(4-nitrophenyl)(phenyl)methylidene]amino}urea
null
null
null
InChI=1S/C19H25F3N4O3/c1-12(19(20,21)22)29-15-8-13(6-7-23-15)10-26-16(28-5)9-14(25-26)17(27)24-11-18(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,24,27)
BAAPYRGBSLIIQM-UHFFFAOYSA-N
COC1=CC(=NN1CC1=CC=NC(OC(C)C(F)(F)F)=C1)C(=O)NCC(C)(C)C
C19H25F3N4O3
null
null
N-(2,2-dimethylpropyl)-5-methoxy-1-({2-[(1,1,1-trifluoropropan-2-yl)oxy]pyridin-4-yl}methyl)-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C23H25ClN2O4S/c1-14-11-20(14)25-19-10-9-17(12-18(19)23(2,3)13-21(25)27)26(31(4,29)30)22(28)15-5-7-16(24)8-6-15/h5-10,12,14,20H,11,13H2,1-4H3
BAAQZIKLZYUVLO-UHFFFAOYSA-N
CC1CC1N1C(=O)CC(C)(C)C2=CC(=CC=C12)N(C(=O)C1=CC=C(Cl)C=C1)[S](C)(=O)=O
C23H25ClN2O4S
null
null
4-chloro-N-[4,4-dimethyl-1-(2-methylcyclopropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-N-methanesulfonylbenzamide
null
null
null
InChI=1S/C21H26FN5/c1-4-5-7-15-11-10-13(2)17(12-15)18(16-8-6-9-16)24-21-26-19(14(3)22)25-20(23)27-21/h10-12,14,16,18H,6-9H2,1-3H3,(H3,23,24,25,26,27)
BAAYZGSKGJBMNX-UHFFFAOYSA-N
CC#CCC1=CC=C(C)C(=C1)C(NC1=NC(N)=NC(=N1)C(C)F)C1CCC1
C21H26FN5
null
null
N2-{[5-(but-2-yn-1-yl)-2-methylphenyl](cyclobutyl)methyl}-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C24H15F16NO3/c25-18(26,27)11-44-17(43)41-15(12-7-3-1-4-8-12)14(16(42)13-9-5-2-6-10-13)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)40/h1-10,14-15H,11H2,(H,41,43)/t14-,15-/m1/s1
BAAZFLGXECIQHU-PTTDRDKLSA-N
FC(F)(F)COC(=O)N[C@@H]([C@H](C(=O)C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1
C24H15F16NO3
null
null
2,2,2-trifluoroethyl N-[(1S,2R)-3-oxo-1,3-diphenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propyl]carbamate
null
null
null
InChI=1S/C38H52O16/c1-18(2)13-28(43)47-16-25-11-12-26(49-21(6)39)36(10)31(34(52-24(9)42)38(46)20(5)35(45)53-27(38)15-25)37(17-48-37)33(51-23(8)41)30(50-22(7)40)32(36)54-29(44)14-19(3)4/h11-12,15,18-20,26-27,30-34,46H,13-14,16-17H2,1-10H3/b12-11-,25-15+/t20-,26-,27-,30+,31+,32-,33+,34-,36+,37-,38-/m0/s1
BABABLBWTGFRAX-BOZCQHDUSA-N
C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\COC(=O)CC(C)C)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)CC(C)C)C)OC(=O)C)O
C38H52O16
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC(=O)CC(C)C)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)CC(C)C)C)OC(=O)C)O
[(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,12,15,16-tetraacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate
[(1'S,2R,2'S,3'S,4'R,7'S,8'E,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',15',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-yl]methyl 3-methylbutanoate
{"alternativeParents":["CHEMONTID:0002890","CHEMONTID:0000324","CHEMONTID:0001245","CHEMONTID:0002648","CHEMONTID:0001670","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001538","intermediateNodes":[...
null
null
InChI=1S/C21H21N5O2/c1-21(2,3)11-17(27)24-14-7-4-6-13(10-14)18-15(12-23-26-18)20-25-19-16(28-20)8-5-9-22-19/h4-10,12H,11H2,1-3H3,(H,23,26)(H,24,27)
BABBMLQUPRTYNL-UHFFFAOYSA-N
CC(C)(C)CC(=O)NC1=CC=CC(=C1)C1=NNC=C1C1=NC2=NC=CC=C2O1
C21H21N5O2
null
null
3,3-dimethyl-N-[3-(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}-1H-pyrazol-3-yl)phenyl]butanamide
null
null
null
InChI=1S/C28H24N4O3S/c1-35-25-16-17(11-13-29-25)21-6-4-7-22(31-21)28(34)32-14-12-18-15-24(27(33)30-19-9-10-19)36-26(18)20-5-2-3-8-23(20)32/h2-8,11,13,15-16,19H,9-10,12,14H2,1H3,(H,30,33)
BABCBPUBJOCZNL-UHFFFAOYSA-N
COC1=NC=CC(=C1)C2=NC(=CC=C2)C(=O)N3CCC4=C(C5=CC=CC=C53)SC(=C4)C(=O)NC6CC6
C28H24N4O3S
COC1=NC=CC(=C1)C2=NC(=CC=C2)C(=O)N3CCC4=C(C5=CC=CC=C53)SC(=C4)C(=O)NC6CC6
N-cyclopropyl-6-[6-(2-methoxy-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
N-cyclopropyl-9-{2'-methoxy-[2,4'-bipyridine]-6-carbonyl}-3-thia-9-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxamide
null
null
null
InChI=1S/C47H27N3O/c1-3-13-29(14-4-1)45-48-46(30-15-5-2-6-16-30)50-47(49-45)32-25-31-17-7-8-20-33(31)37(26-32)44-42-36-23-12-19-28-18-11-22-34(41(28)36)38(42)27-40-43(44)35-21-9-10-24-39(35)51-40/h1-27H
BABMEBUTTZPIJU-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=CC=CC=C4C(=C3)C5=C6C7=CC=CC8=C7C(=CC=C8)C6=CC9=C5C1=CC=CC=C1O9)C1=CC=CC=C1
C47H27N3O
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=CC=CC=C4C(=C3)C5=C6C7=CC=CC8=C7C(=CC=C8)C6=CC9=C5C1=CC=CC=C1O9)C1=CC=CC=C1
2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
2-(4-{11-oxahexacyclo[13.7.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁹,²³]tricosa-1(23),2,4(12),5,7,9,13,15,17,19,21-undecaen-3-yl}naphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C24H23Cl3N4O4/c1-16-4-5-17(12-18(16)14-28-24(32)33-2)23-29-15-31(30-23)20-7-6-19(34-11-8-22(26)27)13-21(20)35-10-3-9-25/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,28,32)
BABNYSNYZLXCGL-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C=N1)C1=C(OCC=CCl)C=C(OCC=C(Cl)Cl)C=C1
C24H23Cl3N4O4
null
null
methyl N-{[5-(1-{2-[(3-chloroprop-2-en-1-yl)oxy]-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenyl}-1H-1,2,4-triazol-3-yl)-2-methylphenyl]methyl}carbamate
null
null
null
InChI=1S/C21H18ClF3N2O3/c1-5-15-10(2)19(29-12(4)28)18-11(3)17(7-6-16(18)27-15)30-20-14(22)8-13(9-26-20)21(23,24)25/h6-9H,5H2,1-4H3
BABOLDCJLURLFO-UHFFFAOYSA-N
CCC1=NC2=C(C(C)=C(OC3=C(Cl)C=C(C=N3)C(F)(F)F)C=C2)C(OC(C)=O)=C1C
C21H18ClF3N2O3
null
null
6-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-ethyl-3,5-dimethylquinolin-4-yl acetate
null
null
null
InChI=1S/C19H24N2O4S2/c22-26(23,17-8-3-1-4-9-17)18-10-7-11-19(16-18)27(24,25)20-12-15-21-13-5-2-6-14-21/h1,3-4,7-11,16,20H,2,5-6,12-15H2
BABQLAAIHBFMFT-UHFFFAOYSA-N
C1CCN(CC1)CCNS(=O)(=O)C2=CC=CC(=C2)S(=O)(=O)C3=CC=CC=C3
C19H24N2O4S2
C1CCN(CC1)CCNS(=O)(=O)C2=CC=CC(=C2)S(=O)(=O)C3=CC=CC=C3
3-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
3-(benzenesulfonyl)-N-[2-(piperidin-1-yl)ethyl]benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0000505","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C47H31F9O4S/c1-59-34-26-22-32(23-27-34)38-12-4-8-16-42(38)40-14-6-2-10-36(40)30-18-20-31(21-19-30)37-11-3-7-15-41(37)43-17-9-5-13-39(43)33-24-28-35(29-25-33)60-61(57,58)47(55,56)45(50,51)44(48,49)46(52,53)54/h2-29H,1H3
BABQMWLGEQLQPU-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C=CC=C1)C1=C(C=CC=C1)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=C(C=CC=C1)C1=CC=C(O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
C47H31F9O4S
COC1=CC=C(C=C1)C1=C(C=CC=C1)C1=C(C=CC=C1)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=C(C=CC=C1)C1=CC=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
null
2'-{4'-[2'-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]-[1,1'-biphenyl]-2-yl}-[1,1'-biphenyl]-4-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
null
null
null
InChI=1S/C14H28N6O4/c1-8(2)6-9(15)12(22)19-7-11(21)20-10(13(23)24)4-3-5-18-14(16)17/h8-10H,3-7,15H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t9-,10-/m0/s1
BABSVXFGKFLIGW-UWVGGRQHSA-N
CC(C)C[C@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C14H28N6O4
CC(C)CC(N)C(=O)NCC(=O)NC(CCCNC(N)=N)C(O)=O
(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
(2S)-2-{2-[(2S)-2-amino-4-methylpentanamido]acetamido}-5-carbamimidamidopentanoic acid
{"alternativeParents":["CHEMONTID:0004329","CHEMONTID:0004148","CHEMONTID:0002309","CHEMONTID:0000338","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0000375","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003152","CHEMONTID:0003633","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:000046...
{"ca":114,"cn":7,"de":4,"ep":23,"jp":9,"sg":1,"us":17,"wo":7}
null
InChI=1S/C12H16N2O3.ClH/c13-9-3-4-10(14-5-1-2-6-14)11(7-9)17-8-12(15)16;/h3-4,7H,1-2,5-6,8,13H2,(H,15,16);1H
BABTYMXIKVNYLU-UHFFFAOYSA-N
C1CCN(C1)C2=C(C=C(C=C2)N)OCC(=O)O.Cl
C12H17ClN2O3
C1CCN(C1)C2=C(C=C(C=C2)N)OCC(=O)O.Cl
2-(5-amino-2-pyrrolidin-1-ylphenoxy)acetic acid;hydrochloride
2-[5-amino-2-(pyrrolidin-1-yl)phenoxy]acetic acid hydrochloride
null
null
null
InChI=1S/C17H14ClF3N4S/c1-11-8-12(4-5-15(11)26-17(19,20)21)24(2)16-13(18)9-22-10-14(16)25-7-3-6-23-25/h3-10H,1-2H3
BACDKWLXXNQPKJ-UHFFFAOYSA-N
CN(C1=CC(C)=C(SC(F)(F)F)C=C1)C1=C(Cl)C=NC=C1N1C=CC=N1
C17H14ClF3N4S
CN(C1=CC(C)=C(SC(F)(F)F)C=C1)C1=C(Cl)C=NC=C1N1C=CC=N1
null
3-chloro-N-methyl-N-{3-methyl-4-[(trifluoromethyl)sulfanyl]phenyl}-5-(1H-pyrazol-1-yl)pyridin-4-amine
null
null
null
InChI=1S/C21H18Cl2N2O/c1-13-11-16(9-10-24-13)15-3-6-18(7-4-15)25-21(26)14(2)19-8-5-17(22)12-20(19)23/h3-12,14H,1-2H3,(H,25,26)
BACFBFPJGPWTBL-UHFFFAOYSA-N
CC(C(=O)NC1=CC=C(C=C1)C1=CC=NC(C)=C1)C1=C(Cl)C=C(Cl)C=C1
C21H18Cl2N2O
CC1=NC=CC(=C1)C2=CC=C(C=C2)NC(=O)C(C)C3=C(C=C(C=C3)Cl)Cl
2-(2,4-dichlorophenyl)-N-[4-(2-methylpyridin-4-yl)phenyl]propanamide
2-(2,4-dichlorophenyl)-N-[4-(2-methylpyridin-4-yl)phenyl]propanamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0002564","CHEMONTID:0004152","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002317","...
{"us":1}
null
InChI=1S/2C17H16BN2.C14H11N2.Ir/c2*1-14-8-7-9-15(2)17(14)20-13-6-4-11-18(20)16-10-3-5-12-19-16;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h2*3-10,12-13H,1-2H3;2-7,9-10H,1H3;/q2*-1;-3;+5
BACGCRMQRGHQDM-UHFFFAOYSA-N
CN1C2=CC=CC=C2N2C3=CC=CC=[C-]3[Ir+5]34([C-]5=CC=CN(B5C5=CC=CC=[N]35)C3=C(C)C=CC=C3C)([C-]3=CC=CN(B3C3=CC=CC=[N]43)C3=C(C)C=CC=C3C)=[C--]12
C48H43B2IrN6
null
null
null
null
null
null
InChI=1S/C36H26BrClF3N5O4/c1-45-35(47)46(44-43-45)31-8-5-9-32(50-36(39,40)41)29(31)22-48-33-19-16-27(20-30(33)37)34(26-14-17-28(38)18-15-26)42-49-21-23-10-12-25(13-11-23)24-6-3-2-4-7-24/h2-20H,21-22H2,1H3
BACHFWZCKMDGBN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCC2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C(OC(F)(F)F)=CC=C1
C36H26BrClF3N5O4
null
null
1-{2-[(4-{[({[1,1'-biphenyl]-4-yl}methoxy)imino](4-chlorophenyl)methyl}-2-bromophenoxy)methyl]-3-(trifluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H28F2N6O4S/c1-16-11-19(25(28)29)32-35(16)14-23(38)34-9-7-33(8-10-34)22-15-39-27(30-22)31-26(40)24-20(36)12-18(13-21(24)37)17-5-3-2-4-6-17/h2-6,11,15,18,24-25H,7-10,12-14H2,1H3,(H,30,31,40)
BACJMZWDIQTJOG-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCN(CC1)C1=COC(NC(=S)C2C(=O)CC(CC2=O)C2=CC=CC=C2)=N1)C(F)F
C27H28F2N6O4S
null
null
N-[4-(4-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,3-oxazol-2-yl]-2,6-dioxo-4-phenylcyclohexane-1-carbothioamide
null
null
null
InChI=1S/C28H36N2O8/c1-17(2)29-27(31)34-16-22(36-28(32)30-18(3)4)24-23-21(35-26(38-24)20-13-9-6-10-14-20)15-33-25(37-23)19-11-7-5-8-12-19/h5-14,17-18,21-26H,15-16H2,1-4H3,(H,29,31)(H,30,32)/t21-,22+,23+,24+,25?,26?/m0/s1
BACOAWGOGBSNQF-KPOBGVCPSA-N
[H][C@]12COC(O[C@@]1([H])[C@]([H])(OC(O2)C1=CC=CC=C1)[C@@H](COC(=O)NC(C)C)OC(=O)NC(C)C)C1=CC=CC=C1
C28H36N2O8
[H]C12COC(OC1([H])C([H])(OC(O2)C1=CC=CC=C1)C(COC(=O)NC(C)C)OC(=O)NC(C)C)C1=CC=CC=C1
null
(2R)-2-[(4R,4aR,8aS)-2,6-diphenyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-{[(propan-2-yl)carbamoyl]oxy}ethyl N-(propan-2-yl)carbamate
null
null
null
InChI=1S/C20H22I2O4/c1-5-25-19(23)10-13-8-16(21)20(17(22)9-13)26-14-6-7-18(24-4)15(11-14)12(2)3/h6-9,11-12H,5,10H2,1-4H3
BACSDKMNGRRXFJ-UHFFFAOYSA-N
CCOC(=O)CC1=CC(I)=C(OC2=CC(C(C)C)=C(OC)C=C2)C(I)=C1
C20H22I2O4
CCOC(=O)CC1=CC(I)=C(OC2=CC(C(C)C)=C(OC)C=C2)C(I)=C1
null
ethyl 2-{3,5-diiodo-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}acetate
null
null
null
InChI=1S/C17H13Cl2FN2O4/c1-8(2)3-4-24-16-13-12(15(23)26-16)11(20)5-10(19)14(13)25-17-21-6-9(18)7-22-17/h5-7,16H,1,3-4H2,2H3
BACSVTYEDZPUKE-UHFFFAOYSA-N
CC(=C)CCOC1OC(=O)C2=C(F)C=C(Cl)C(OC3=NC=C(Cl)C=N3)=C12
C17H13Cl2FN2O4
null
null
5-chloro-4-[(5-chloropyrimidin-2-yl)oxy]-7-fluoro-3-[(3-methylbut-3-en-1-yl)oxy]-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C22H17ClF3N7O/c1-12-29-7-8-32(12)14-5-6-17(16(23)10-14)30-21(34)18-11-19(22(24,25)26)31-33(18)15-4-2-3-13(9-15)20(27)28/h2-11H,1H3,(H3,27,28)(H,30,34)
BACUCBCHRWEBCY-UHFFFAOYSA-N
CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=CC(=NN2C2=CC(=CC=C2)C(N)=N)C(F)(F)F)C=C1
C22H17ClF3N7O
null
null
1-(3-carbamimidoylphenyl)-N-[2-chloro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H17F4N3O2S/c1-4-11-21-22-15(25-11)23(5-2)14(24)9-7-8-10(16(18,19)20)13(12(9)17)26-6-3/h7-8H,4-6H2,1-3H3
BACYDJLOAQOARP-UHFFFAOYSA-N
CCSC1=C(C=CC(C(=O)N(CC)C2=NN=C(CC)O2)=C1F)C(F)(F)F
C16H17F4N3O2S
null
null
N-ethyl-N-(5-ethyl-1,3,4-oxadiazol-2-yl)-3-(ethylsulfanyl)-2-fluoro-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C9H10ClNOS2/c1-2-12-9(13)14-6-7-3-4-8(10)11-5-7/h3-5H,2,6H2,1H3
BADCGKJZWSFCCM-UHFFFAOYSA-N
CCOC(=S)SCC1=CN=C(Cl)C=C1
C9H10ClNOS2
CCOC(=S)SCC1=CN=C(C=C1)Cl
O-ethyl (6-chloropyridin-3-yl)methylsulfanylmethanethioate
{[(6-chloropyridin-3-yl)methyl]sulfanyl}(ethoxy)methanethione
null
null
null
InChI=1S/C33H34N8O6/c1-32(2)29(43)41(31(45)39(32)4)19-27(28(42)38-46)40(18-21-7-6-14-37-17-21)30(44)33(3,36)24-10-12-25(13-11-24)47-20-26-22(15-34)8-5-9-23(26)16-35/h5-14,17,27,46H,18-20,36H2,1-4H3,(H,38,42)/t27-,33?/m1/s1
BADKOFBLVKOONA-KOBZZRQBSA-N
CN1C(=O)N(C[C@@H](N(CC2=CN=CC=C2)C(=O)C(C)(N)C2=CC=C(OCC3=C(C=CC=C3C#N)C#N)C=C2)C(=O)NO)C(=O)C1(C)C
C33H34N8O6
null
null
2-amino-2-{4-[(2,6-dicyanophenyl)methoxy]phenyl}-N-[(1R)-1-(hydroxycarbamoyl)-2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-N-[(pyridin-3-yl)methyl]propanamide
null
null
null
InChI=1S/C15H13ClFN5O2/c1-19-15(23)13(21-24-2)6-9-5-11(3-4-12(9)16)22-14(17)10(7-18)8-20-22/h3-5,8H,6H2,1-2H3,(H,19,23)/b21-13+
BADOENPSDKXHHP-FYJGNVAPSA-N
CNC(=O)C(\CC1=C(Cl)C=CC(=C1)N1N=CC(C#N)=C1F)=N\OC
C15H13ClFN5O2
null
null
(2E)-3-[2-chloro-5-(4-cyano-5-fluoro-1H-pyrazol-1-yl)phenyl]-2-(methoxyimino)-N-methylpropanamide
null
null
null
InChI=1S/C17H7F10N3O/c18-9-2-11(30-6-8(16(22,23)24)1-13(30)17(25,26)27)12(3-10(9)19)31-15-28-4-7(5-29-15)14(20)21/h1-6,14H
BADQZZBDUQOGSQ-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(C=C(F)C(F)=C2)N2C=C(C=C2C(F)(F)F)C(F)(F)F)N=C1
C17H7F10N3O
null
null
2-{2-[2,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-4,5-difluorophenoxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C31H33N5O7/c37-19-35-28(39)15-33-30(41)26(14-20-8-2-1-3-9-20)36-29(40)17-32-27(38)16-34-31(42)43-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25-26,37H,14-19H2,(H,32,38)(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t26-/m0/s1
BADSZNGWUWRHDI-SANMLTNESA-N
OCNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
C31H33N5O7
OCNC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
null
(9H-fluoren-9-yl)methyl N-{[({[(1S)-1-({[(hydroxymethyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamate
null
null
null
InChI=1S/C22H27F5N4O3/c1-7-16(13-10-8-9-11-15(13)22(25,26)27)31(30(6)20(33)34-21(2,3)4)19(32)14-12-29(5)28-17(14)18(23)24/h8-12,16,18H,7H2,1-6H3
BADWFGSNFQVZGT-UHFFFAOYSA-N
CCC(N(N(C)C(=O)OC(C)(C)C)C(=O)C1=CN(C)N=C1C(F)F)C1=C(C=CC=C1)C(F)(F)F
C22H27F5N4O3
null
null
N'-[(tert-butoxy)carbonyl]-3-(difluoromethyl)-N',1-dimethyl-N-{1-[2-(trifluoromethyl)phenyl]propyl}-1H-pyrazole-4-carbohydrazide
null
null
null
InChI=1S/C15H11Cl2F3N2/c1-9(10-5-2-3-6-11(10)15(18,19)20)21-22-13-8-4-7-12(16)14(13)17/h2-8,22H,1H3
BADXUISUIBKZQA-UHFFFAOYSA-N
CC(=NNC1=C(Cl)C(Cl)=CC=C1)C1=C(C=CC=C1)C(F)(F)F
C15H11Cl2F3N2
null
null
1-(2,3-dichlorophenyl)-2-{1-[2-(trifluoromethyl)phenyl]ethylidene}hydrazine
null
null
null
InChI=1S/C29H26N8O4/c30-28-21-16-18(8-10-23(21)41-33-28)37-27-20(26(32-37)22-6-3-5-14-36(22)40)12-15-34(29(27)39)19-9-11-24(31-17-19)35-13-4-1-2-7-25(35)38/h3,5-6,8-11,14,16-17H,1-2,4,7,12-13,15H2,(H2,30,33)
BADYIHYQEAGWSX-UHFFFAOYSA-N
NC1=NOC2=CC=C(C=C12)N1N=C(C2=C1C(=O)N(CC2)C1=CN=C(C=C1)N1CCCCCC1=O)C1=CC=CC=[N]1=O
C29H26N8O4
null
null
1-{5-[1-(3-amino-1,2-benzoxazol-5-yl)-7-oxo-3-(1-oxo-1λ⁵-pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}azepan-2-one
null
null
null
InChI=1S/C26H34FNOS2/c1-6-8-23(12-11-19(2)3)31-26(28-22-10-7-9-21(27)18-22)15-16-30-24-13-14-25(29-5)20(4)17-24/h7,9-10,13-19,23H,6,8,11-12H2,1-5H3/b16-15+,28-26?
BAECGBUVMYYOFL-DTEBMNKUSA-N
CCCC(CCC(C)C)SC(\C=C\SC1=CC(C)=C(OC)C=C1)=NC1=CC(F)=CC=C1
C26H34FNOS2
null
null
(2E)-N-(3-fluorophenyl)-3-[(4-methoxy-3-methylphenyl)sulfanyl]-1-[(7-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/CH7N2PSi.4CO.W/c2-4(3)1-5;4*1-2;/h2-3H2,5H3;;;;;/q-2;;;;;+2
BAEHZCLHTVHQDY-UHFFFAOYSA-N
N[P]1(N)[C--]([SiH3])=[W++]1(C#[O])(C#[O])(C#[O])C#[O]
C5H7N2O4PSiW
null
null
1,1-diamino-2,2,2,2-tetrakis(hydroxymethyl)-3-silyl-1λ⁵-phospha-2-tungstacycloprop-2-ene-2,2-bis(ylium)-3,3-diuid-1-yl
null
null
null
InChI=1S/C6H8Cl2O/c1-3-4(2)6(7,8)5(3)9/h3-4H,1-2H3/t3-,4+/m0/s1
BAEYWHUXGUIZSP-PWECYVOMSA-N
C[C@H]1[C@@H](C)C(Cl)(Cl)C1=O
C6H8Cl2O
CC1C(C)C(Cl)(Cl)C1=O
(3R,4S)-2,2-dichloro-3,4-dimethylcyclobutan-1-one
(3R,4S)-2,2-dichloro-3,4-dimethylcyclobutan-1-one
null
null
null
InChI=1S/C59H85N15O13/c1-6-32(2)48(61)56(84)66-31-47(77)69-46(29-38-30-65-41-18-11-10-17-40(38)41)54(82)70-42(19-12-13-25-60)52(80)67-33(3)50(78)73-45(27-36-15-8-7-9-16-36)55(83)74-49(35(5)75)57(85)68-34(4)51(79)72-44(28-37-21-23-39(76)24-22-37)53(81)71-43(58(86)87)20-14-26-64-59(62)63/h7-11,15-18,21-24,30,32-35,42-46,...
BAEZCCQUBLSSSR-MJWRGWHXSA-N
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C59H85N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S,3S)-2-amino-3-methylpentanamido]acetamido}-3-(1H-indol-3-yl)propanamido]hexanamido]propanamido]-3-phenylpropanamido]-3-hydroxybutanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C18H17ClF6N2OS2/c19-14-5-4-6-15(29-16-26-9-12(10-27-16)18(23,24)25)13(14)11-30(28)8-3-1-2-7-17(20,21)22/h4-6,9-10H,1-3,7-8,11H2
BAFBFAWBPUTSCB-UHFFFAOYSA-N
FC(F)(F)CCCCC[S](=O)CC1=C(SC2=NC=C(C=N2)C(F)(F)F)C=CC=C1Cl
C18H17ClF6N2OS2
null
null
2-({3-chloro-2-[(6,6,6-trifluorohexanesulfinyl)methyl]phenyl}sulfanyl)-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C19H18BrF2IN2O5S/c1-19(2)8-12(29-18(21)22)13(10-7-9(20)5-6-11(10)19)14-15(30-31(4,27)28)16(23)24-25(3)17(14)26/h5-7,18H,8H2,1-4H3
BAFBMSCGIVOXDF-UHFFFAOYSA-N
CN1N=C(I)C(O[S](C)(=O)=O)=C(C1=O)C1=C(CC(C)(C)C2=CC=C(Br)C=C12)OC(F)F
C19H18BrF2IN2O5S
null
null
5-[7-bromo-2-(difluoromethoxy)-4,4-dimethyl-3,4-dihydronaphthalen-1-yl]-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C18H15N5/c1-12-3-2-4-13(9-12)22-18-20-8-6-17(23-18)15-11-21-16-5-7-19-10-14(15)16/h2-11,21H,1H3,(H,20,22,23)
BAFCYDARDJQRBZ-UHFFFAOYSA-N
CC1=CC=CC(NC2=NC=CC(=N2)C2=CNC3=CC=NC=C23)=C1
C18H15N5
CC1=CC(=CC=C1)NC2=NC=CC(=N2)C3=CNC4=C3C=NC=C4
N-(3-methylphenyl)-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
N-(3-methylphenyl)-4-{1H-pyrrolo[3,2-c]pyridin-3-yl}pyrimidin-2-amine
null
{"ep":1,"us":4,"wo":1}
null
InChI=1S/C25H22Cl2N6O4S2/c1-6-13-10-16-21(29-18(38-16)12-39(5,36)37)19(24(35)31-25(2,3)4)20(13)30-23(34)15-11-17(27)32-33(15)22-14(26)8-7-9-28-22/h1,7-11H,12H2,2-5H3,(H,30,34)(H,31,35)
BAFIXYITMNHQFO-UHFFFAOYSA-N
CC(C)(C)NC(=O)C1=C2N=C(C[S](C)(=O)=O)SC2=CC(C#C)=C1NC(=O)C1=CC(Cl)=NN1C1=C(Cl)C=CC=N1
C25H22Cl2N6O4S2
null
null
N-tert-butyl-5-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-6-ethynyl-2-(methanesulfonylmethyl)-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/C25H33ClN6O8S/c1-5-41(34,35)20-12-11-18(22(26)21(20)19-13-17(14-36-4)40-29-19)23(27-24-28-30-31-32(24)3)37-15(2)38-25(33)39-16-9-7-6-8-10-16/h11-12,15-17H,5-10,13-14H2,1-4H3
BAFKPMWAZKTZBF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C2=NOC(COC)C2)C(Cl)=C(C=C1)C(OC(C)OC(=O)OC1CCCCC1)=NC1=NN=NN1C
C25H33ClN6O8S
null
null
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-chloro-4-(ethanesulfonyl)-3-[5-(methoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzene-1-carboximidate
null
null
null
InChI=1S/C22H15F3N4O3/c1-11-3-6-18(17(25)7-11)29-20(12-4-5-15(23)16(24)8-12)26-9-13(22(29)32)19(30)14-10-27-28(2)21(14)31/h3-10,31H,1-2H3
BAFQAZIXLDIMMA-UHFFFAOYSA-N
CN1N=CC(C(=O)C2=CN=C(N(C2=O)C2=C(F)C=C(C)C=C2)C2=CC(F)=C(F)C=C2)=C1O
C22H15F3N4O3
null
null
2-(3,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)-5-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H24F4/c1-14-2-12-19(22(26)21(14)25)18-10-8-17(9-11-18)16-6-3-15(4-7-16)5-13-20(23)24/h2,8-12,15-16,20H,3-7,13H2,1H3/t15-,16-
BAFSBPFUZKKGRX-WKILWMFISA-N
CC1=C(F)C(F)=C(C=C1)C1=CC=C(C=C1)[C@H]1CC[C@H](CCC(F)F)CC1
C22H24F4
null
null
2,3-difluoro-4-methyl-4'-[(1r,4r)-4-(3,3-difluoropropyl)cyclohexyl]-1,1'-biphenyl
null
null
null
InChI=1S/C15H27NO3/c1-4-11(2)12(3)19-10-15(9-17)14(18)13-5-7-16(15)8-6-13/h11-13,17H,4-10H2,1-3H3/t11?,12?,15-/m1/s1
BAFVYGLCGBZUOB-KOHJWAIASA-N
CCC(C)C(C)OC[C@@]1(CO)N2CCC(CC2)C1=O
C15H27NO3
null
null
(2R)-2-(hydroxymethyl)-2-{[(3-methylpentan-2-yl)oxy]methyl}-1-azabicyclo[2.2.2]octan-3-one
null
null
null
InChI=1S/C17H26O3S/c1-3-4-5-6-7-8-9-10-15-20-21(18,19)17-13-11-16(2)12-14-17/h9-14H,3-8,15H2,1-2H3
BAGDQBUBVQTVSS-UHFFFAOYSA-N
CCCCCCCC=CCO[S](=O)(=O)C1=CC=C(C)C=C1
C17H26O3S
CCCCCCCC=CCOS(=O)(=O)C1=CC=C(C)C=C1
null
dec-2-en-1-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C26H22N4O3/c1-15-10-19(17(3)30-21-7-5-9-28-23(21)22-13-32-14-29-22)26-20(11-15)24(31)16(2)25(33-26)18-6-4-8-27-12-18/h4-14,17,30H,1-3H3/t17-/m1/s1
BAGFTUKMOTUITK-QGZVFWFLSA-N
CC1=CC2=C(C(=C1)[C@@H](C)NC3=C(N=CC=C3)C4=COC=N4)OC(=C(C2=O)C)C5=CN=CC=C5
C26H22N4O3
CC1=CC2=C(C(=C1)C(C)NC3=C(N=CC=C3)C4=COC=N4)OC(=C(C2=O)C)C5=CN=CC=C5
3,6-dimethyl-8-[(1R)-1-[[2-(1,3-oxazol-4-yl)pyridin-3-yl]amino]ethyl]-2-pyridin-3-ylchromen-4-one
3,6-dimethyl-8-[(1R)-1-{[2-(1,3-oxazol-4-yl)pyridin-3-yl]amino}ethyl]-2-(pyridin-3-yl)-4H-chromen-4-one
null
null
null
InChI=1S/C23H27F2NS2/c1-4-7-17(3)22(5-2)28-23(26-20-12-10-18(24)11-13-20)14-15-27-21-9-6-8-19(25)16-21/h6,8-17,22H,4-5,7H2,1-3H3/b15-14+,26-23?
BAGJZJRQWCQTJU-VAWXRNAASA-N
CCCC(C)C(CC)SC(\C=C\SC1=CC(F)=CC=C1)=NC1=CC=C(F)C=C1
C23H27F2NS2
null
null
(2E)-N-(4-fluorophenyl)-3-[(3-fluorophenyl)sulfanyl]-1-[(4-methylheptan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H13N3/c23-13-18(22-24-19-11-5-6-12-20(19)25-22)21-16-9-3-1-7-14(16)15-8-2-4-10-17(15)21/h1-12H,(H,24,25)
BAGKQJSJQJCQLU-UHFFFAOYSA-N
N#CC(C1=NC2=CC=CC=C2N1)=C1C2=CC=CC=C2C2=CC=CC=C12
C22H13N3
null
null
2-(1H-1,3-benzodiazol-2-yl)-2-(9H-fluoren-9-ylidene)acetonitrile
null
null
null
InChI=1S/C20H20F2N2O2S/c1-5-24-19(26)17(18(25)12(4)23-24)16-14-9-11(3)10(2)8-13(14)6-7-15(16)27-20(21)22/h6-9,20,25H,5H2,1-4H3
BAGMFBSWFFNGJU-UHFFFAOYSA-N
CCN1N=C(C)C(O)=C(C1=O)C1=C(SC(F)F)C=CC2=C1C=C(C)C(C)=C2
C20H20F2N2O2S
null
null
4-{2-[(difluoromethyl)sulfanyl]-6,7-dimethylnaphthalen-1-yl}-2-ethyl-5-hydroxy-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C28H25FN4O2/c1-19-13-16-35-26(19)18-32(2)27(34)17-25(21-7-3-4-8-22(21)29)33-24-10-6-5-9-23(24)31-28(33)20-11-14-30-15-12-20/h3-16,25H,17-18H2,1-2H3/t25-/m0/s1
BAGNICIHYGPYBX-VWLOTQADSA-N
CN(CC1=C(C)C=CO1)C(=O)C[C@H](N1C2=CC=CC=C2N=C1C1=CC=NC=C1)C1=C(F)C=CC=C1
C28H25FN4O2
null
null
(3S)-3-(2-fluorophenyl)-N-methyl-N-[(3-methylfuran-2-yl)methyl]-3-[2-(pyridin-4-yl)-1H-1,3-benzodiazol-1-yl]propanamide
null
null
null
InChI=1S/C22H18ClF4N5O4S/c1-11(2)35-16-6-4-5-15(32-21(33)31(3)29-30-32)13(16)10-34-17-8-7-12(9-14(17)24)18-19(28-20(23)37-18)36-22(25,26)27/h4-9,11H,10H2,1-3H3
BAGRKQIMTDIXOJ-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=C(OC(F)(F)F)N=C(Cl)S1
C22H18ClF4N5O4S
null
null
1-[2-({4-[2-chloro-4-(trifluoromethoxy)-1,3-thiazol-5-yl]-2-fluorophenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H18ClF3N2O3/c1-29-27-20(21-28-31-9-8-30-21)17-12-16-13(6-7-14(16)11-19(17)23)10-15-4-2-3-5-18(15)22(24,25)26/h2-6,11-12H,7-10H2,1H3
BAGXVVOSSOGJRG-UHFFFAOYSA-N
CON=C(C1=NOCCO1)C1=C(Cl)C=C2CC=C(CC3=C(C=CC=C3)C(F)(F)F)C2=C1
C22H18ClF3N2O3
null
null
[(6-chloro-3-{[2-(trifluoromethyl)phenyl]methyl}-1H-inden-5-yl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine
null
null
null
InChI=1S/C14H22N2O2/c1-18-13-8-5-4-7-12(13)11-16-14(17)9-3-2-6-10-15/h4-5,7-8H,2-3,6,9-11,15H2,1H3,(H,16,17)
BAHFCFAJHPTFNG-UHFFFAOYSA-N
COC1=CC=CC=C1CNC(=O)CCCCCN
C14H22N2O2
COC1=CC=CC=C1CNC(=O)CCCCCN
6-amino-N-[(2-methoxyphenyl)methyl]hexanamide
6-amino-N-[(2-methoxyphenyl)methyl]hexanamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C17H13ClF6N6O4S/c1-2-35(32,33)10-3-9(30-8-27-15(18)28-30)5-25-13(10)29-7-26-11(4-12(29)31)34-6-16(20,21)14(19)17(22,23)24/h3-5,7-8,14H,2,6H2,1H3
BAHFRELZVYLKSL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(Cl)=N1)N1C=NC(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C17H13ClF6N6O4S
null
null
3-[5-(3-chloro-1H-1,2,4-triazol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-6-(2,2,3,4,4,4-hexafluorobutoxy)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C15H6ClF8NOS/c16-9-5-25-6-10(17)11(9)12(13(18,19)14(12,20)21)7-2-1-3-8(4-7)27(26)15(22,23)24/h1-6H
BAHFXVCDAIYJSD-UHFFFAOYSA-N
FC1=C(C(Cl)=CN=C1)C1(C2=CC(=CC=C2)[S](=O)C(F)(F)F)C(F)(F)C1(F)F
C15H6ClF8NOS
null
null
3-chloro-5-fluoro-4-[2,2,3,3-tetrafluoro-1-(3-trifluoromethanesulfinylphenyl)cyclopropyl]pyridine
null
null
null
InChI=1S/C18H23NO5/c1-13(20)18(8-5-9-19,11-15(21)12-22-2)14-6-7-16(23-3)17(10-14)24-4/h6-7,10H,5,8,11-12H2,1-4H3
BAHHAJNVJSUREZ-UHFFFAOYSA-N
COCC(=O)CC(CCC#N)(C(C)=O)C1=CC(OC)=C(OC)C=C1
C18H23NO5
null
null
4-acetyl-4-(3,4-dimethoxyphenyl)-7-methoxy-6-oxoheptanenitrile
null
null
null
InChI=1S/C40H24S2/c1-3-13-25(14-4-1)35-24-33-32(23-36-39(40(33)42-35)31-21-11-12-22-34(31)41-36)38-29-19-9-7-17-27(29)37(26-15-5-2-6-16-26)28-18-8-10-20-30(28)38/h1-24H
BAHJJULXVCJOOI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(S2)C4=C(C=C3C5=C6C=CC=CC6=C(C7=CC=CC=C75)C8=CC=CC=C8)SC9=CC=CC=C94
C40H24S2
C1=CC=C(C=C1)C2=CC3=C(S2)C4=C(C=C3C5=C6C=CC=CC6=C(C7=CC=CC=C75)C8=CC=CC=C8)SC9=CC=CC=C94
2-phenyl-4-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzothiole
4-phenyl-7-(10-phenylanthracen-9-yl)-3,10-dithiatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),4,7,11,13,15-heptaene
null
null
null
InChI=1S/C15H16N2O/c1-2-16-15(13-9-5-3-6-10-13)17(18)14-11-7-4-8-12-14/h3-12,18H,2H2,1H3
BAHLJKBVXXCZEE-UHFFFAOYSA-N
CCN=C(N(O)C1=CC=CC=C1)C1=CC=CC=C1
C15H16N2O
CCN=C(C1=CC=CC=C1)N(C2=CC=CC=C2)O
N'-ethyl-N-hydroxy-N-phenylbenzenecarboximidamide
N'-ethyl-N-hydroxy-N-phenylbenzenecarboximidamide
{"alternativeParents":["CHEMONTID:0003633","CHEMONTID:0000007","CHEMONTID:0004603","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Organic 1,3-dipolar compou...
null
null
InChI=1S/C31H30N2O3S2/c1-22-8-14-28(15-9-22)38(34,35)33-20-24-16-18-32(26-10-12-27(36-2)13-11-26)30(24)29(25-17-19-37-21-25)31(33)23-6-4-3-5-7-23/h3-15,17,19,21,24,31H,16,18,20H2,1-2H3/t24-,31-/m1/s1
BAHMEGMRAONMLS-IKLZYIEHSA-N
[H][C@]12CCN(C1=C([C@H](N(C2)[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1)C1=CSC=C1)C1=CC=C(OC)C=C1
C31H30N2O3S2
null
null
(3aR,6R)-1-(4-methoxyphenyl)-5-(4-methylbenzenesulfonyl)-6-phenyl-7-(thiophen-3-yl)-1H,2H,3H,3aH,4H,5H,6H-pyrrolo[3,2-c]pyridine
null
null
null
InChI=1S/C18H15N11O3/c1-10-17(25-24-15(21-10)16-22-11(7-19)8-20-23-16)32-9-12-13(5-4-6-14(12)31-3)29-18(30)28(2)26-27-29/h4-6,8H,9H2,1-3H3
BAHOQLAGSIMQBK-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN=C(N=C1C)C1=NN=CC(=N1)C#N
C18H15N11O3
null
null
3-(6-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-methyl-1,2,4-triazin-3-yl)-1,2,4-triazine-5-carbonitrile
null
null
null
InChI=1S/C21H18F4N6O3/c1-30-21(32)31(29-28-30)16-5-3-4-12(18(22)23)14(16)10-34-17-7-6-11(8-13(17)19(24)25)15-9-26-20(27-15)33-2/h3-9,18-19H,10H2,1-2H3,(H,26,27)
BAHRKXLBGMMUSE-UHFFFAOYSA-N
COC1=NC=C(N1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C21H18F4N6O3
null
null
1-[3-(difluoromethyl)-2-{[2-(difluoromethyl)-4-(2-methoxy-1H-imidazol-5-yl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H18N4O2/c1-2-17(13-18-10-9-16-5-3-4-6-20(16)22-18)23-21-14-15-7-11-19(12-8-15)24(25)26/h3-14,23H,2H2,1H3/b17-13-,21-14?
BAHUNMBOTANHRB-QONPGHNASA-N
CC\C(NN=CC1=CC=C(C=C1)[N](=O)=O)=C\C1=NC2=C(C=CC=C2)C=C1
C20H18N4O2
null
null
2-[(1Z)-2-{2-[(4-nitrophenyl)methylidene]hydrazin-1-yl}but-1-en-1-yl]quinoline
null
null
null
InChI=1S/C16H10F2N4O4/c17-11-2-1-9(3-13(11)26-20-7-23)16-19-6-22(21-16)10-4-12(18)15-14(5-10)24-8-25-15/h1-7H,8H2,(H,20,23)
BAHWSPXMCUPDLV-UHFFFAOYSA-N
FC1=C2OCOC2=CC(=C1)N1C=NC(=N1)C1=CC(ONC=O)=C(F)C=C1
C16H10F2N4O4
null
null
N-{2-fluoro-5-[1-(7-fluoro-2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]phenoxy}formamide
null
null
null
InChI=1S/C24H29ClN6O3/c1-4-6-20(14-28-24(33)34-16(3)32)29-21-11-17(9-10-26-21)22-15(2)13-27-23(31-22)30-19-8-5-7-18(25)12-19/h5,7-13,16,20,32H,4,6,14H2,1-3H3,(H,26,29)(H,28,33)(H,27,30,31)
BAICFBIJILITGF-UHFFFAOYSA-N
CCCC(CNC(=O)OC(C)O)NC1=CC(=CC=N1)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1C
C24H29ClN6O3
null
null
1-hydroxyethyl N-{2-[(4-{2-[(3-chlorophenyl)amino]-5-methylpyrimidin-4-yl}pyridin-2-yl)amino]pentyl}carbamate
null
null
null
InChI=1S/C22H25N5O3/c1-5-18-9-7-11-21(27-22(28)26(4)24-25-27)20(18)15-30-23-13-17-8-6-10-19(12-17)29-14-16(2)3/h5-13,16H,1,14-15H2,2-4H3
BAICFKPDSQJRJT-UHFFFAOYSA-N
CC(C)COC1=CC=CC(C=NOCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)=C1
C22H25N5O3
null
null
1-(3-ethenyl-2-{[({[3-(2-methylpropoxy)phenyl]methylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H29N3O3/c1-6-19-12-14-20(15-13-19)16-25-26-17(3)18(4)27-30-23-11-9-8-10-22(23)21(7-2)24(28)29-5/h7-15,25H,6,16H2,1-5H3/b21-7+,26-17+,27-18+
BAICGLHZIQRFLK-KAIKXBLASA-N
CCC1=CC=C(CN\N=C(/C)\C(\C)=N\OC2=C(C=CC=C2)C(=C/C)\C(=O)OC)C=C1
C24H29N3O3
null
null
methyl (2E)-2-(2-{[(E)-[(3E)-3-{2-[(4-ethylphenyl)methyl]hydrazin-1-ylidene}butan-2-ylidene]amino]oxy}phenyl)but-2-enoate
null
null
null
InChI=1S/C16H13NO2S/c1-11(18)17-15-8-9-16(20-15)19-14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,1H3,(H,17,18)
BAIMOUAQDUMCNU-UHFFFAOYSA-N
CC(=O)NC1=CC=C(OC2=CC3=C(C=CC=C3)C=C2)S1
C16H13NO2S
null
null
N-[5-(naphthalen-2-yloxy)thiophen-2-yl]acetamide
null
null
null
InChI=1S/C11H20ClNOS/c1-10(2)6-8(13(5)9(12)14)7-11(3,4)15-10/h8H,6-7H2,1-5H3
BAIUCPGSORJPNG-UHFFFAOYSA-N
CN(C1CC(C)(C)SC(C)(C)C1)C(Cl)=O
C11H20ClNOS
CN(C1CC(C)(C)SC(C)(C)C1)C(Cl)=O
null
N-methyl-N-(2,2,6,6-tetramethylthian-4-yl)carbamoyl chloride
null
null
null
InChI=1S/C35H58N10O8S2/c1-18(2)14-24(31(49)44-26(17-55)34(52)53)42-30(48)23(12-9-13-39-35(37)38)41-32(50)25(15-21-10-7-6-8-11-21)43-33(51)27(19(3)4)45-28(46)20(5)40-29(47)22(36)16-54/h6-8,10-11,18-20,22-27,54-55H,9,12-17,36H2,1-5H3,(H,40,47)(H,41,50)(H,42,48)(H,43,51)(H,44,49)(H,45,46)(H,52,53)(H4,37,38,39)/t20-,22-,23...
AROAVYRHUKEFHM-QFRXHQPMSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CS)C(O)=O
C35H58N10O8S2
null
null
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]propanamido]-3-methylbutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C36H43F2N9O3/c1-22-28-17-45(12-6-14-47(28)43-30(22)32(48)44(2)3)31-25-18-50-35(11-4-7-23-8-9-26(40)24(16-39)29(23)35)15-27(25)41-33(42-31)49-21-34-10-5-13-46(34)20-36(37,38)19-34/h8-9H,4-7,10-15,17-21,40H2,1-3H3
AROFIEWVOMBLME-UHFFFAOYSA-N
CN(C)C(=O)C1=NN2CCCN(CC2=C1C)C1=C2COC3(CCCC4=CC=C(N)C(C#N)=C34)CC2=NC(OCC23CCCN2CC(F)(F)C3)=N1
C36H43F2N9O3
CN(C)C(=O)C1=NN2CCCN(CC2=C1C)C1=C2COC3(CCCC4=CC=C(N)C(C#N)=C34)CC2=NC(OCC23CCCN2CC(F)(F)C3)=N1
null
5-{7-amino-8-cyano-2'-[(2,2-difluoro-hexahydro-1H-pyrrolizin-7a-yl)methoxy]-3,4,5',8'-tetrahydro-2H-spiro[naphthalene-1,7'-pyrano[4,3-d]pyrimidin]-4'-yl}-N,N,3-trimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
null
null
null
InChI=1S/C24H19Cl2F3N6O3/c1-14(36)35(34(2)22(37)32-18-6-4-3-5-7-18)21-30-9-8-19(33-21)20-31-13-23(38-20,24(27,28)29)15-10-16(25)12-17(26)11-15/h3-12H,13H2,1-2H3,(H,32,37)
AROOOCKMQOWSBX-UHFFFAOYSA-N
CN(N(C(C)=O)C1=NC=CC(=N1)C1=NCC(O1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NC1=CC=CC=C1
C24H19Cl2F3N6O3
null
null
N-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]pyrimidin-2-yl}-N-[methyl(phenylcarbamoyl)amino]acetamide
null
null
null
InChI=1S/2C5H8O4.2C3H10N2.Pt/c2*6-4(7)2-1-3-5(8)9;2*4-2-1-3-5;/h2*1-3H2,(H,6,7)(H,8,9);2*1-5H2;/q;;;;+4/p-4
AROOSPDPLBYKKW-UHFFFAOYSA-J
[O-]C(=O)CCCC(=O)[O-][Pt+4]12([NH2]CCC[NH2]1)([NH2]CCC[NH2]2)[O-]C(=O)CCCC([O-])=O
C16H32N4O8Pt
null
null
null
null
null
null
InChI=1S/C10H9Cl2FN4OS/c1-5-14-17(10(18)15(5)2)8-7(13)3-6(12)9(19)16(8)4-11/h3H,4H2,1-2H3
AROPOWINFAEGEV-UHFFFAOYSA-N
CN1C(C)=NN(C1=O)C1=C(F)C=C(Cl)C(=S)N1CCl
C10H9Cl2FN4OS
null
null
1-[5-chloro-1-(chloromethyl)-3-fluoro-6-sulfanylidene-1,6-dihydropyridin-2-yl]-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C23H24N2O6S.C14H13F3N2O4S/c26-16-3-1-4-17(27)19(16)20(28)15-13-24-21(18-5-2-12-32-18)25(22(15)29)14-6-8-23(9-7-14)30-10-11-31-23;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h2,5,12-14,26H,1,3-4,6-11H2;4-6,21H,1-3H3
AROQPJUBIOQNEO-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)[S](C)(=O)=O)=C1O.OC1=C(C(=O)C2=CN=C(N(C3CCC4(CC3)OCCO4)C2=O)C2=CC=CS2)C(=O)CCC1
C37H37F3N4O10S2
null
null
3-{1,4-dioxaspiro[4.5]decan-8-yl}-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one; 4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,3-dimethyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/2Cu.HI.2I.Na/h;;1H;;;/q2*+1;;2*-1;+1/p-1
ARORMGHLNUKBQN-UHFFFAOYSA-M
[Na+].[I-][Cu+][I-][Cu+][I-]
Cu2I3Na
null
null
null
null
null
null
InChI=1S/C13H8BrClN4O4S/c1-24(20,21)9-2-3-16-11(8-4-10(15)23-19-8)12(9)22-13-17-5-7(14)6-18-13/h2-6H,1H3
AROZCARYBBFPAN-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC=NC(C2=NOC(Cl)=C2)=C1OC1=NC=C(Br)C=N1
C13H8BrClN4O4S
null
null
5-bromo-2-{[2-(5-chloro-1,2-oxazol-3-yl)-4-methanesulfonylpyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C21H18BrF6N5O6S2/c1-3-31(2)41(37,38)19-17(30-16-5-4-11(22)8-32(16)19)33-10-29-14-7-15(13(23)6-12(14)18(33)34)39-40(35,36)9-20(24,25)21(26,27)28/h4-8,29H,3,9-10H2,1-2H3
ARPAGDODXKGHOH-UHFFFAOYSA-N
CCN(C)[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CNC2=CC(O[S](=O)(=O)CC(F)(F)C(F)(F)F)=C(F)C=C2C1=O
C21H18BrF6N5O6S2
null
null
3-{6-bromo-3-[ethyl(methyl)sulfamoyl]imidazo[1,2-a]pyridin-2-yl}-6-fluoro-4-oxo-1,2,3,4-tetrahydroquinazolin-7-yl 2,2,3,3,3-pentafluoropropane-1-sulfonate
null
null
null