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chemical-structure

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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/C77H130N24O25/c1-8-38(4)58(83)72(121)100-60(41(7)104)74(123)92-44(17-9-12-26-78)63(112)87-40(6)62(111)99-59(37(2)3)73(122)95-50(34-57(108)109)67(116)88-39(5)61(110)97-52(35-102)70(119)91-46(19-11-14-28-80)65(114)89-45(18-10-13-27-79)64(113)90-47(20-15-29-86-77(84)85)66(115)93-48(31-42-22-24-43(105)25-23-42)68(...
ABPJCRJYBHVAOC-LYBDOLBTSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
C77H130N24O25
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxybutanamido]hexanamido]propanamido]-3-methylbutanamido]-3-carboxypropanamido]propanamido]-3-hydroxypropanamido]hexanamido]hexana...
null
null
null
InChI=1S/C9H15O3S2/c1-7(6-8(2)10)9-13(11)4-3-5-14(9)12/h7H,3-6H2,1-2H3/q-1/t7-,13+,14+/m0/s1
ABPLJRKLNWWOPZ-UQYDATMWSA-N
C[C@@H](CC(C)=O)[C-]1[S@](=O)CCC[S@]1=O
C9H15O3S2
CC(CC(C)=O)[C-]1S(=O)CCCS1=O
null
(1R,3R)-1,3-dioxo-2-[(2S)-4-oxopentan-2-yl]-1λ⁴,3λ⁴-dithian-2-ide
null
null
null
InChI=1S/C25H24F3N7O2/c1-14-21-22(29)32-18-6-4-15(8-19(18)35(21)13-30-14)23(36)34(12-24(2,3)37)11-17-10-33-9-16(25(26,27)28)5-7-20(33)31-17/h4-10,13,37H,11-12H2,1-3H3,(H2,29,32)
ABPNHCVQOUBNGF-UHFFFAOYSA-N
CC1=C2C(=NC3=C(N2C=N1)C=C(C=C3)C(=O)N(CC4=CN5C=C(C=CC5=N4)C(F)(F)F)CC(C)(C)O)N
C25H24F3N7O2
CC1=C2C(=NC3=C(N2C=N1)C=C(C=C3)C(=O)N(CC4=CN5C=C(C=CC5=N4)C(F)(F)F)CC(C)(C)O)N
4-amino-N-(2-hydroxy-2-methylpropyl)-3-methyl-N-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]imidazo[1,5-a]quinoxaline-8-carboxamide
4-amino-N-(2-hydroxy-2-methylpropyl)-3-methyl-N-{[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl}imidazo[1,5-a]quinoxaline-8-carboxamide
null
null
null
InChI=1S/C24H36N6S/c1-28(2)14-9-26-24(31)27-10-15-29-11-6-19(7-12-29)18-30-13-8-21-17-25-16-20-4-3-5-22(30)23(20)21/h3-5,16-17,19H,6-15,18H2,1-2H3,(H2,26,27,31)
ABPPOELSDQGNBG-UHFFFAOYSA-N
CN(C)CCNC(=S)NCCN1CCC(CN2CCC3=C4C(C=CC=C24)=CN=C3)CC1
C24H36N6S
null
null
1-{2-[4-({2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-2-yl}methyl)piperidin-1-yl]ethyl}-3-[2-(dimethylamino)ethyl]thiourea
null
null
null
InChI=1S/C15H12ClFN4O/c1-7-5-8(6-10-14(7)19-15(18)21-20-10)12-9(16)3-4-11(22-2)13(12)17/h3-6H,1-2H3,(H2,18,19,21)
ABPQZHRJSKWCTI-UHFFFAOYSA-N
COC1=CC=C(Cl)C(=C1F)C1=CC2=C(N=C(N)N=N2)C(C)=C1
C15H12ClFN4O
CC1=C2C(=CC(=C1)C3=C(C=CC(=C3F)OC)Cl)N=NC(=N2)N
7-(6-chloro-2-fluoro-3-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
7-(6-chloro-2-fluoro-3-methoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001693","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0004107","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:000...
{"in":1,"wo":2,"ep":3,"ca":2,"us":2}
null
InChI=1S/C21H14ClF4N5O2/c1-30-21(32)31(29-28-30)18-4-2-3-13(20(25)26)14(18)10-33-12-5-6-27-17(9-12)11-7-15(23)19(22)16(24)8-11/h2-9,20H,10H2,1H3
ABPRKXNBJRSFBD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=NC(=C2)C2=CC(F)=C(Cl)C(F)=C2)C(=CC=C1)C(F)F
C21H14ClF4N5O2
null
null
1-[2-({[2-(4-chloro-3,5-difluorophenyl)pyridin-4-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H16BrClF6N6O3S/c1-34-18(17(23)19(31-34)39-22(28,29)30)10-7-15(38-3)16(8-12(10)21(25,26)27)40-9-11-13(24)5-4-6-14(11)36-20(37)35(2)32-33-36/h4-8H,9H2,1-3H3
ABPVMJUCHANQNT-UHFFFAOYSA-N
COC1=CC(C2=C(Br)C(OC(F)(F)F)=NN2C)=C(C=C1SCC1=C(C=CC=C1Cl)N1N=NN(C)C1=O)C(F)(F)F
C22H16BrClF6N6O3S
null
null
1-{2-[({4-[4-bromo-1-methyl-3-(trifluoromethoxy)-1H-pyrazol-5-yl]-2-methoxy-5-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H25NO2/c1-5-9-19(25)21-20(15-10-7-6-8-11-15)18-14-16(23(2,3)4)12-13-17(18)22(26)24-21/h6-8,10-14H,5,9H2,1-4H3,(H,24,26)
ABPVPCGATXWHSX-UHFFFAOYSA-N
CCCC(=O)C1=C(C2=CC=CC=C2)C2=CC(=CC=C2C(=O)N1)C(C)(C)C
C23H25NO2
null
null
3-butanoyl-6-tert-butyl-4-phenyl-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C37H64N10O14S2/c1-19(41-32(55)21(39)14-17-62-3)30(53)43-24(10-13-29(51)52)34(57)46-23(9-12-28(49)50)33(56)42-20(2)31(54)44-25(15-18-63-4)36(59)45-22(8-11-27(40)48)35(58)47-26(37(60)61)7-5-6-16-38/h19-26H,5-18,38-39H2,1-4H3,(H2,40,48)(H,41,55)(H,42,56)(H,43,53)(H,44,54)(H,45,59)(H,46,57)(H,47,58)(H,49,50)(H,51,...
ABPXUFPNEFTXDS-CAQMSIDYSA-N
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C37H64N10O14S2
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanamido]-4-carboxybutanamido]-4-carboxybutanamido]propanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]hexanoic acid
null
null
null
InChI=1S/C19H18N2O4S/c1-19-7-2-4-12(10-20-21-17(22)14-5-3-9-26-14)15(19)18(23)25-16(19)13-6-8-24-11-13/h3,5-6,8-11,16H,2,4,7H2,1H3,(H,21,22)/t16-,19+/m0/s1
ABPXWTMPUZMHAC-QFBILLFUSA-N
C[C@@]12CCCC(C=NNC(=O)C3=CC=CS3)=C1C(=O)O[C@H]2C1=COC=C1
C19H18N2O4S
null
null
N'-{[(1R,7aR)-1-(furan-3-yl)-7a-methyl-3-oxo-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-yl]methylidene}thiophene-2-carbohydrazide
null
null
null
InChI=1S/C16H22BClN2O2/c1-20(10-12-5-3-2-4-6-12)19-9-13-7-15-14(8-16(13)18)11-22-17(15)21/h7-9,12,21H,2-6,10-11H2,1H3
ABPYWDRUERZNGX-UHFFFAOYSA-N
CN(CC1CCCCC1)N=CC1=C(Cl)C=C2COB(O)C2=C1
C16H22BClN2O2
null
null
5-chloro-6-{[2-(cyclohexylmethyl)-2-methylhydrazin-1-ylidene]methyl}-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C15H13FO/c1-11(10-17)13-7-8-14(15(16)9-13)12-5-3-2-4-6-12/h2-11H,1H3/t11-/m1/s1
ABPZAFDGAHUVOV-LLVKDONJSA-N
C[C@H](C=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
C15H13FO
CC(C=O)C1=CC(=C(C=C1)C2=CC=CC=C2)F
(2S)-2-(3-fluoro-4-phenylphenyl)propanal
(2S)-2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanal
{"alternativeparents":["CHEMONTID:0001563","CHEMONTID:0000051","CHEMONTID:0001257","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000041","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
{"ep":42,"jp":1,"us":48,"wo":21}
null
InChI=1S/C20H26N10/c1-11-13(3)29-9-17-22-18(26-25-17)10-30-14(4)12(2)28(6)20(30)8-16-21-15(23-24-16)7-19(29)27(11)5/h7-10H2,1-6H3
ABQALIUSIDABHG-UHFFFAOYSA-N
CC1=C(C)[N+](C)=C2CC3=NN=C(CC4=[N+](C)C(C)=C(C)N4CC4=NN=C(CN12)[N-]4)[N-]3
C20H26N10
null
null
4,5,6,15,16,17-hexamethyl-3,6,10,11,15,18,21,22,23,24-decaazapentacyclo[18.2.1.1⁹,¹².0³,⁷.0¹⁴,¹⁸]tetracosa-1(22),4,6,9,11,14,16,20-octaene-6,15-diium-23,24-diide
null
null
null
InChI=1S/C23H29N5O3S/c1-17-6-8-18(9-7-17)22-16-21(23(29)26-15-5-3-2-4-14-24)27-28(22)19-10-12-20(13-11-19)32(25,30)31/h6-13,16H,2-5,14-15,24H2,1H3,(H,26,29)(H2,25,30,31)
ABQGILBJUANZMS-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(=O)NCCCCCCN
C23H29N5O3S
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(=O)NCCCCCCN
N-(6-aminohexyl)-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
N-(6-aminohexyl)-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxamide
null
{"us":1}
null
InChI=1S/C12H5BrClFN4OS/c13-7-5-21-19-9(7)10-11(8(15)1-2-16-10)20-12-17-3-6(14)4-18-12/h1-5H
ABQHPTQPZNROKZ-UHFFFAOYSA-N
FC1=CC=NC(C2=NSC=C2Br)=C1OC1=NC=C(Cl)C=N1
C12H5BrClFN4OS
null
null
2-{[2-(4-bromo-1,2-thiazol-3-yl)-4-fluoropyridin-3-yl]oxy}-5-chloropyrimidine
null
null
null
InChI=1S/C20H17ClF6N4O5S/c1-4-34-13-9-31-17(37(33)5-2)15(29-18(31)28-14(13)21)30(3)16(32)10-6-11(35-19(22,23)24)8-12(7-10)36-20(25,26)27/h6-9H,4-5H2,1-3H3
ABQHVVLEKNOXIW-UHFFFAOYSA-N
CCOC1=CN2C(=NC(N(C)C(=O)C3=CC(OC(F)(F)F)=CC(OC(F)(F)F)=C3)=C2[S](=O)CC)N=C1Cl
C20H17ClF6N4O5S
null
null
N-[7-chloro-3-(ethanesulfinyl)-6-ethoxyimidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3,5-bis(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C12H9BrN2O4/c13-8-3-1-2-7(4-8)5-9-11(18)15(6-10(16)17)12(19)14-9/h1-5H,6H2,(H,14,19)(H,16,17)/b9-5-
ABQITCGNUVJTEW-UITAMQMPSA-N
OC(=O)CN1C(=O)N\C(=C/C2=CC(Br)=CC=C2)C1=O
C12H9BrN2O4
OC(=O)CN1C(=O)NC(=CC2=CC(Br)=CC=C2)C1=O
2-[(4Z)-4-[(3-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
2-[(4Z)-4-[(3-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
null
null
null
InChI=1S/C10H14N2/c1-9-8-10(4-6-11-9)5-7-12(2)3/h4-8H,1-3H3/b7-5-
ABQJPDCATHYDEM-ALCCZGGFSA-N
CN(C)\C=C/C1=CC=NC(C)=C1
C10H14N2
CC1=NC=CC(=C1)C=CN(C)C
(Z)-N,N-dimethyl-2-(2-methylpyridin-4-yl)ethenamine
dimethyl[(Z)-2-(2-methylpyridin-4-yl)ethenyl]amine
null
{"wo":1}
null
InChI=1S/C29H26N3Si.2C23H25N2.Ir/c1-18-10-8-11-19(2)26(18)22-17-16-20-28(30-22)27-24(14-9-15-25(27)33(3,4)5)32-23-13-7-6-12-21(23)31-29(20)32;2*1-15(2)18-9-8-10-19(16(3)4)23(18)22-13-12-20(17(5)25-22)21-11-6-7-14-24-21;/h6-15,17H,1-5H3;2*6-11,13-16H,1-5H3;/q3*-1;+3
ABQLCAYUSXZLKO-UHFFFAOYSA-N
C1(C2=C(C=CC=C2C(C)C)C(C)C)=NC(C)=C2[C-]([Ir+3]34([C-]5=CC(C6=C(C=CC=C6C(C)C)C(C)C)=NC(C)=C5C5=CC=CC=[N]35)([C-]3=CC(C5=C(C)C=CC=C5C)=NC5=C3C3=[N]4C4=CC=CC=C4N3C3=CC=CC(=C53)[Si](C)(C)C)[N]3=CC=CC=C23)=C1
C75H76IrN7Si
null
null
null
null
null
null
InChI=1S/2C38H38N5.Ru/c2*1-37(2,3)29-21-17-25(18-22-29)31-32(26-19-23-30(24-20-26)38(4,5)6)36(42-34(40)28-15-11-8-12-16-28)43-35(31)41-33(39)27-13-9-7-10-14-27;/h2*7-24,39-40H,1-6H3;/q2*-1;+2
ABQMSZIXKSQSJY-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=C(C2=NC(=[NH][Ru++]3456[NH]=C(N=C1[N-]23)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C(C)(C)C.CC(C)(C)C1=CC=C(C=C1)C1=C(C(=NC(=[NH]4)C2=CC=CC=C2)[N-]5C1=NC(=[NH]6)C1=CC=CC=C1)C1=CC=C(C=C1)C(C)(C)C
C76H76N10Ru
null
null
null
null
null
null
InChI=1S/C14H21INO5P/c1-4-19-14(17)13(22(18,20-5-2)21-6-3)16-12-10-8-7-9-11(12)15/h7-10,13,16H,4-6H2,1-3H3
ABQNZGKFEDULQV-UHFFFAOYSA-N
CCOC(=O)C(NC1=C(I)C=CC=C1)[P](=O)(OCC)OCC
C14H21INO5P
null
null
ethyl 2-(diethoxyphosphoryl)-2-[(2-iodophenyl)amino]acetate
null
null
null
InChI=1S/C23H20ClN7O2/c24-16-8-11-30-18(16)22(33)31(14-4-2-1-3-5-14)21(28-30)17-9-10-29(17)20-15(12-26-23(25)27-20)19(32)13-6-7-13/h1-5,8,11-13,17H,6-7,9-10H2,(H2,25,26,27)/t17-/m0/s1
ABQOSUIWBGFZEI-KRWDZBQOSA-N
C1CN([C@@H]1C2=NN3C=CC(=C3C(=O)N2C4=CC=CC=C4)Cl)C5=NC(=NC=C5C(=O)C6CC6)N
C23H20ClN7O2
Nc1ncc(C(=O)C2CC2)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
2-[(2S)-1-[2-amino-5-(cyclopropanecarbonyl)pyrimidin-4-yl]azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
2-[(2S)-1-(2-amino-5-cyclopropanecarbonylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenyl-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
null
{"us":2}
null
InChI=1S/C19H15ClF4N2O3/c1-2-28-16(27)7-11(17-13(20)4-3-5-14(17)21)12(8-25)10-6-15(22)18(26-9-10)29-19(23)24/h3-6,9,11-12,19H,2,7H2,1H3/t11-,12-/m0/s1
ABQOUEPRMBDOKM-XXCBQWOASA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(OC(F)F)C(F)=C1)C1=C(Cl)C=CC=C1F
C19H15ClF4N2O3
null
null
ethyl (3S,4R)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-[6-(difluoromethoxy)-5-fluoropyridin-3-yl]butanoate
null
null
null
InChI=1S/C25H17N5O2/c1-16(31)23-25(30-20-13-7-6-12-19(20)26-28-30)24(29(27-23)18-10-3-2-4-11-18)22-15-17-9-5-8-14-21(17)32-22/h2-15H,1H3
ABQOWMLZKAJGRA-UHFFFAOYSA-N
CC(=O)C1=NN(C(C2=CC3=CC=CC=C3O2)=C1N1N=NC2=CC=CC=C12)C1=CC=CC=C1
C25H17N5O2
null
null
1-[5-(1-benzofuran-2-yl)-4-(1H-1,2,3-benzotriazol-1-yl)-1-phenyl-1H-pyrazol-3-yl]ethan-1-one
null
null
null
InChI=1S/C19H20N6OS.H2O4S/c1-24-5-7-25(8-6-24)11-2-3-13-14(10-11)22-17(21-13)15-16(20)12-4-9-27-19(12)23-18(15)26;1-5(2,3)4/h2-4,9-10H,5-8H2,1H3,(H,21,22)(H3,20,23,26);(H2,1,2,3,4)
ABQWQVOBFMPQTG-UHFFFAOYSA-N
O[S](O)(=O)=O.CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)SC=C2
C19H22N6O5S2
null
null
4-amino-5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-6H,7H-thieno[2,3-b]pyridin-6-one; sulfuric acid
null
null
null
InChI=1S/C39H64N12O20/c1-16(41)31(62)51-30(17(2)53)38(69)48-22(13-28(58)59)36(67)47-21(8-11-27(56)57)35(66)46-20(7-10-26(43)55)34(65)45-19(6-9-25(42)54)33(64)44-18(5-3-4-12-40)32(63)50-24(15-52)37(68)49-23(39(70)71)14-29(60)61/h16-24,30,52-53H,3-15,40-41H2,1-2H3,(H2,42,54)(H2,43,55)(H,44,64)(H,45,65)(H,46,66)(H,47,67)(...
ABQXUBGZQYXNDK-YHIQARAPSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O
C39H64N12O20
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-4-carboxybutanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]hexanamido]-3-hydroxypropanamido]butanedioic acid
null
null
null
InChI=1S/C19H16Cl2F3N5O2/c1-9-16(10(17(30)25-2)7-15(21)26-9)27-18(31)13-8-14(19(22,23)24)28-29(13)12-6-4-3-5-11(12)20/h3-7,13H,8H2,1-2H3,(H,25,30)(H,27,31)
ABQYGJXFCCGYLZ-UHFFFAOYSA-N
CNC(=O)C1=CC(Cl)=NC(C)=C1NC(=O)C1CC(=NN1C1=C(Cl)C=CC=C1)C(F)(F)F
C19H16Cl2F3N5O2
null
null
6-chloro-3-[1-(2-chlorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-amido]-N,2-dimethylpyridine-4-carboxamide
null
null
null
InChI=1S/C18H16ClF2N3O2/c1-2-3-5-12-8-15(26-24-12)16-13(17(20)21)6-4-7-14(16)25-18-22-9-11(19)10-23-18/h4,6-10,17H,2-3,5H2,1H3
ABQZYFQGPYBTKM-UHFFFAOYSA-N
CCCCC1=NOC(=C1)C1=C(OC2=NC=C(Cl)C=N2)C=CC=C1C(F)F
C18H16ClF2N3O2
null
null
2-[2-(3-butyl-1,2-oxazol-5-yl)-3-(difluoromethyl)phenoxy]-5-chloropyrimidine
null
null
null
InChI=1S/C21H12ClN3/c22-17-8-4-3-7-15(17)16-11-13-5-1-2-6-14(13)19-20(16)25-12-18-21(19)24-10-9-23-18/h1-12H
ABRAXTGOVNCHKT-UHFFFAOYSA-N
ClC1=C(C=CC=C1)C1=C2N=CC3=NC=CN=C3C2=C2C=CC=CC2=C1
C21H12ClN3
null
null
11-(2-chlorophenyl)-3,6,9-triazatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
null
null
null
InChI=1S/C29H41N3O6/c1-5-36-27-13-12-23(22-28(27)37-6-2)26-11-8-14-32(30-26)29(33)24-9-7-10-25(21-24)38-20-19-35-18-17-34-16-15-31(3)4/h7,9-10,12-13,21-22H,5-6,8,11,14-20H2,1-4H3
ABRBGPQBHYDHPJ-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=NN(CCC1)C(=O)C1=CC(OCCOCCOCCN(C)C)=CC=C1
C29H41N3O6
CCOC1=C(OCC)C=C(C=C1)C1=NN(CCC1)C(=O)C1=CC(OCCOCCOCCN(C)C)=CC=C1
null
{2-[2-(2-{3-[3-(3,4-diethoxyphenyl)-1,4,5,6-tetrahydropyridazine-1-carbonyl]phenoxy}ethoxy)ethoxy]ethyl}dimethylamine
null
null
null
InChI=1S/2C29H24N3.C28H30N3.Ir/c2*1-22(2)28-17-16-25(20-30-28)31-18-19-32(21-31)29-26(23-10-5-3-6-11-23)14-9-15-27(29)24-12-7-4-8-13-24;1-27(2,3)16-18-13-14-22-25(21(18)17-28(4,5)6)31-23-12-8-7-10-19(23)24-20(26(31)30-22)11-9-15-29-24;/h2*3-15,17-20,22H,1-2H3;7-10,12-15H,16-17H2,1-6H3;/q2*-3;-1;+7
ABRCFXBACZFWHR-UHFFFAOYSA-N
C1=C2C(N3C4=C(C(CC(C)(C)C)=CC=C4[N]4=C3C3=C2N=CC=[C-]3[Ir+7]42=34=[C--]5N(C6=CN=C(C=[C-]26)C(C)C)C=CN5C2=C(C5=CC=CC=C5)C=CC=C2C2=CC=CC=C2)CC(C)(C)C)=CC=C1.C1=C(C2=CC=CC=C2)C(N2C=CN([C--]=32)C2=CN=C(C=[C-]42)C(C)C)=C(C2=CC=CC=C2)C=C1
C86H78IrN9
null
null
5,6-bis(2,2-dimethylpropyl)-5',5''-bis({3-phenyl-[1,1'-biphenyl]-2-yl})-10',10''-bis(propan-2-yl)-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':5,7''-bis([2,5,11]triaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10''...
null
null
null
InChI=1S/C21H14F5N3O4S/c1-2-34(32,33)17-7-5-15(12-3-4-13(22)14(23)11-12)29(31)19(17)28-10-9-27-16(20(28)30)6-8-18(27)21(24,25)26/h3-11H,2H2,1H3
ABRDCPHKVLEPET-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2C=CN3C(=CC=C3C(F)(F)F)C2=O)[N](=O)=C(C=C1)C1=CC(F)=C(F)C=C1
C21H14F5N3O4S
null
null
6-(3,4-difluorophenyl)-3-(ethanesulfonyl)-2-[1-oxo-6-(trifluoromethyl)-1H,2H-pyrrolo[1,2-a]pyrazin-2-yl]-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C20H64N2O9Si10/c1-32(2,21)23-34(5,6)25-36(9,10)27-38(13,14)29-40(17,18)31-41(19,20)30-39(15,16)28-37(11,12)26-35(7,8)24-33(3,4)22/h21-22H2,1-20H3
ABRDYOSFNCCRBT-UHFFFAOYSA-N
C[Si](C)(N)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)N
C20H64N2O9Si10
C[Si](C)(N)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)N
null
2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20-octadecamethyl-3,5,7,9,11,13,15,17,19-nonaoxa-2,4,6,8,10,12,14,16,18,20-decasilahenicosane-2,20-diamine
null
null
null
InChI=1S/C17H26O4/c1-11-4-6-13-16(2,12(11)5-7-15(20)21)9-8-14(19)17(13,3)10-18/h5,7,12-14,18-19H,1,4,6,8-10H2,2-3H3,(H,20,21)/b7-5+/t12-,13+,14-,16+,17+/m1/s1
ABRILZQPRHWMRY-JOAVWQPASA-N
[H][C@]12CCC(=C)[C@@H](\C=C\C(O)=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO
C17H26O4
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C(=O)O
(E)-3-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
(2E)-3-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]prop-2-enoic acid
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001292","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass"...
null
null
InChI=1S/C57H41N4OP/c58-38-39-16-18-40(19-17-39)45-20-22-47-34-57(36-49(47)32-45)35-48-23-21-46(33-50(48)37-57)41-24-28-52(29-25-41)63(62,51-14-8-3-9-15-51)53-30-26-44(27-31-53)56-60-54(42-10-4-1-5-11-42)59-55(61-56)43-12-6-2-7-13-43/h1-33H,34-37H2
ABRJQMSTDIXJKJ-UHFFFAOYSA-N
O=[P](C1=CC=CC=C1)(C1=CC=C(C=C1)C1=CC=C2CC3(CC4=CC=C(C=C4C3)C3=CC=C(C=C3)C#N)CC2=C1)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C57H41N4OP
O=P(C1=CC=CC=C1)(C1=CC=C(C=C1)C1=CC=C2CC3(CC4=CC=C(C=C4C3)C3=CC=C(C=C3)C#N)CC2=C1)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
4-[5'-(4-{[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl](phenyl)phosphoroso}phenyl)-1,1',3,3'-tetrahydro-2,2'-spirobi[inden]-6-yl]benzonitrile
null
null
null
InChI=1S/C19H18ClIN2O4S2/c1-5-23-17(24)14(15(16(21)22-23)27-19(25)26-9(2)3)13-12-10(20)7-6-8-11(12)29-18(13)28-4/h6-9H,5H2,1-4H3
ABRKIOVQTDSNIL-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC(C)C)=C(C2=C(SC)SC3=CC=CC(Cl)=C23)C1=O
C19H18ClIN2O4S2
CCN1N=C(I)C(OC(=O)OC(C)C)=C(C2=C(SC)SC3=CC=CC(Cl)=C23)C1=O
null
5-[4-chloro-2-(methylsulfanyl)-1-benzothiophen-3-yl]-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C30H41FN2O6S/c1-3-5-15-33(40(36,37)19-6-14-31)17-16-32-21-26(23-9-12-27-24(20-23)13-18-39-27)28(30(34)35)29(32)22-7-10-25(11-8-22)38-4-2/h7-12,20,26,28-29H,3-6,13-19,21H2,1-2H3,(H,34,35)/t26-,28-,29+/m1/s1
ABRKPVOPRLBEJV-CMYDWJSCSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCC)C=C1)C(O)=O)C1=CC=C2OCCC2=C1)[S](=O)(=O)CCCF
C30H41FN2O6S
null
null
(2R,3R,4S)-1-[2-(N-butyl3-fluoropropanesulfonamido)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C22H16BrF2N3O3/c1-3-12-10-26-11-18(23)20(12)28-22(29)31-21(27-28)14-6-13(7-16(8-14)30-2)17-5-4-15(24)9-19(17)25/h4-11H,3H2,1-2H3
ABRLLJBGSSPNTH-UHFFFAOYSA-N
CCC1=CN=CC(Br)=C1N1N=C(OC1=O)C1=CC(=CC(OC)=C1)C1=C(F)C=C(F)C=C1
C22H16BrF2N3O3
null
null
3-(3-bromo-5-ethylpyridin-4-yl)-5-{2',4'-difluoro-5-methoxy-[1,1'-biphenyl]-3-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C44H50O5Si/c1-44(2,3)50(40-20-12-6-13-21-40,41-22-14-7-15-23-41)49-34-39-33-37(24-26-42(45)47-30-28-35-16-8-4-9-17-35)32-38(39)25-27-43(46)48-31-29-36-18-10-5-11-19-36/h4-27,37-39H,28-34H2,1-3H3/b26-24+,27-25+/t37-,38+,39+/m1/s1
ABRODSOAJXTFNE-CKKGFVTISA-N
CC(C)(C)[Si](OC[C@@H]1C[C@@H](C[C@@H]1\C=C\C(=O)OCCC1=CC=CC=C1)\C=C\C(=O)OCCC1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C44H50O5Si
null
null
2-phenylethyl (2E)-3-[(1R,2R,4R)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-4-[(1E)-3-oxo-3-(2-phenylethoxy)prop-1-en-1-yl]cyclopentyl]prop-2-enoate
null
null
null
InChI=1S/C23H24F3N3O3/c1-16-4-3-5-17(12-16)13-29(22(31)21-27-10-11-28(21)2)14-19(30)15-32-20-8-6-18(7-9-20)23(24,25)26/h3-12,19,30H,13-15H2,1-2H3
ABRPWTOCQZBYBI-UHFFFAOYSA-N
CN1C=CN=C1C(=O)N(CC(O)COC1=CC=C(C=C1)C(F)(F)F)CC1=CC(C)=CC=C1
C23H24F3N3O3
null
null
N-{2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl}-1-methyl-N-[(3-methylphenyl)methyl]-1H-imidazole-2-carboxamide
null
null
null
InChI=1S/C24H29FN4O2/c1-17(30)21-16-19(7-8-22(21)25)27-23(31)28-24(9-10-24)11-14-29-13-4-6-20(29)15-18-5-2-3-12-26-18/h2-3,5,7-8,12,16,20H,4,6,9-11,13-15H2,1H3,(H2,27,28,31)
ABRRNZIDQDMYRJ-UHFFFAOYSA-N
CC(=O)C1=C(F)C=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=CC=N3)CC2)=C1
C24H29FN4O2
null
null
1-(3-acetyl-4-fluorophenyl)-3-[1-(2-{2-[(pyridin-2-yl)methyl]pyrrolidin-1-yl}ethyl)cyclopropyl]urea
null
null
null
InChI=1S/C43H42BrFO5/c1-3-36-30-34(13-12-33-16-25-40(26-17-33)50-43(47)38-21-23-39(44)24-22-38)14-19-37(36)20-15-35-18-27-42(41(45)31-35)49-29-11-9-7-5-4-6-8-10-28-48-32(2)46/h14,16-19,21-27,30-31H,3-11,28-29H2,1-2H3
ABRTWTFGMDHPRO-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C#CC1=CC=C(OC(=O)C2=CC=C(Br)C=C2)C=C1)C#CC1=CC(F)=C(OCCCCCCCCCCOC(C)=O)C=C1
C43H42BrFO5
null
null
4-(2-{4-[2-(4-{[10-(acetyloxy)decyl]oxy}-3-fluorophenyl)ethynyl]-3-ethylphenyl}ethynyl)phenyl 4-bromobenzoate
null
null
null
InChI=1S/C22H31F3N2O5S/c1-21(29,13-9-7-5-3-4-6-8-10-14-32-33(2,30)31)20(28)27-18-12-11-17(16-26)19(15-18)22(23,24)25/h11-12,15,29H,3-10,13-14H2,1-2H3,(H,27,28)/t21-/m0/s1
ABRUHJISBLJPGV-NRFANRHFSA-N
C[C@](O)(CCCCCCCCCCO[S](C)(=O)=O)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
C22H31F3N2O5S
CC(O)(CCCCCCCCCCOS(C)(=O)=O)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
null
(11S)-11-{[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl}-11-hydroxy-11-methylundecyl methanesulfonate
null
null
null
InChI=1S/C21H17BrClF6N5O/c1-10-14(9-34(30-10)21(27,28)29)13-7-11(3-6-15(13)22)8-33(12-4-5-12)19(35)16-17(20(24,25)26)31-32(2)18(16)23/h3,6-7,9,12H,4-5,8H2,1-2H3
ABRULXAJLHFLHO-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=CC(C3=CN(N=C3C)C(F)(F)F)=C(Br)C=C2)C2CC2)=C1Cl)C(F)(F)F
C21H17BrClF6N5O
null
null
N-({4-bromo-3-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}methyl)-5-chloro-N-cyclopropyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C13H11F3N4O2/c1-3-22-10-5-9(8(14)4-7(10)6-17)20-13(21)19(2)12(18-20)11(15)16/h4-5,11H,3H2,1-2H3
ABRVGSRGQNLJCK-UHFFFAOYSA-N
CCOC1=C(C=C(F)C(=C1)N1N=C(C(F)F)N(C)C1=O)C#N
C13H11F3N4O2
null
null
4-[3-(difluoromethyl)-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
null
null
null
InChI=1S/C9H13IN2O2/c1-5(2)12-8(10)7(6(3)11-12)9(13)14-4/h5H,1-4H3
ABRWGCJZYNWGMT-UHFFFAOYSA-N
COC(=O)C1=C(I)N(N=C1C)C(C)C
C9H13IN2O2
CC1=NN(C(=C1C(=O)OC)I)C(C)C
methyl 5-iodo-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
methyl 5-iodo-3-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylate
null
{"jp":3,"wo":3,"cn":2,"ep":3,"ca":1,"us":4}
null
InChI=1S/C39H43N6O10P/c1-25(2)36(46)43-38-42-35-34(37(44-38)52-21-9-20-40)41-24-45(35)33-22-31(55-56(47,48)51-5)32(54-33)23-53-39(26-10-7-6-8-11-26,27-12-16-29(49-3)17-13-27)28-14-18-30(50-4)19-15-28/h6-8,10-19,24-25,31-33H,9,21-23H2,1-5H3,(H,47,48)(H,42,43,44,46)/t31-,32+,33+/m0/s1
ABSDPGYAOOBKDY-WIHCDAFUSA-N
COC1=CC=C(C=C1)C(OC[C@H]1O[C@H](C[C@@H]1O[P](O)(=O)OC)N1C=NC2=C(OCCC#N)N=C(NC(=O)C(C)C)N=C12)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
C39H43N6O10P
COC1=CC=C(C=C1)C(OCC1OC(CC1OP(O)(=O)OC)N1C=NC2=C(OCCC#N)N=C(NC(=O)C(C)C)N=C12)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-cyanoethoxy)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate
{[(2R,3S,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[6-(2-cyanoethoxy)-2-(2-methylpropanamido)-9H-purin-9-yl]oxolan-3-yl]oxy}(methoxy)phosphinic acid
null
null
null
InChI=1S/C18H12ClF2N3O2/c19-15-2-1-3-16(26-18(20)21)14(15)11-25-17-8-9-24(23-17)13-6-4-12(10-22)5-7-13/h1-9,18H,11H2
ABSGTMDOQINGMW-UHFFFAOYSA-N
FC(F)OC1=C(COC2=NN(C=C2)C2=CC=C(C=C2)C#N)C(Cl)=CC=C1
C18H12ClF2N3O2
null
null
4-(3-{[2-chloro-6-(difluoromethoxy)phenyl]methoxy}-1H-pyrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C30H39N3O5/c1-20-7-6-8-21(2)26(20)13-11-23-10-12-24-19-38-30(18-25(24)17-23)14-16-33(29(30)36)27(28(35)32-37)9-4-5-15-31-22(3)34/h6-8,10,12,17,27,37H,4-5,9,11,13-16,18-19H2,1-3H3,(H,31,34)(H,32,35)/t27-,30?/m1/s1
ABSJLPGUWKLQCG-NHQUYOMTSA-N
CC(=O)NCCCC[C@@H](N1CCC2(CC3=CC(CCC4=C(C)C=CC=C4C)=CC=C3CO2)C1=O)C(=O)NO
C30H39N3O5
CC(=O)NCCCCC(N1CCC2(CC3=CC(CCC4=C(C)C=CC=C4C)=CC=C3CO2)C1=O)C(=O)NO
null
(2R)-2-{6-[2-(2,6-dimethylphenyl)ethyl]-2'-oxo-1,4-dihydrospiro[2-benzopyran-3,3'-pyrrolidin]-1'-yl}-6-acetamido-N-hydroxyhexanamide
null
null
null
InChI=1S/C26H20Cl2N2O3/c27-19-9-6-18(7-10-19)24(25(31)26(32)33)30-22-3-1-2-16(14-22)4-12-21-13-8-17-5-11-20(28)15-23(17)29-21/h1-15,24-25,30-31H,(H,32,33)/b12-4+/t24-,25-/m1/s1
ABSMLZIUFOTERP-KJTLUFOTSA-N
O[C@H]([C@H](NC1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1)C1=CC=C(Cl)C=C1)C(O)=O
C26H20Cl2N2O3
OC(C(NC1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1)C1=CC=C(Cl)C=C1)C(O)=O
null
(2R,3R)-3-(4-chlorophenyl)-3-({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}amino)-2-hydroxypropanoic acid
null
null
null
InChI=1S/C20H20BrFN2O4S/c1-6-24-18(25)15(13-10(2)29-12-9-7-8-11(22)14(12)13)16(17(21)23-24)27-19(26)28-20(3,4)5/h7-9H,6H2,1-5H3
ABSSIUBBMJSUMK-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC(C)(C)C)=C(C2=C(C)SC3=CC=CC(F)=C23)C1=O
C20H20BrFN2O4S
null
null
3-bromo-1-ethyl-5-(4-fluoro-2-methyl-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C27H24F9NO2/c1-16-9-10-18(11-17(16)2)15-39-21-7-4-6-20(12-21)37(14-23(38)26(31,32)33)13-19-5-3-8-22(24(19)28)25(29,30)27(34,35)36/h3-12,23,38H,13-15H2,1-2H3
ABSSPEFZGULRKZ-UHFFFAOYSA-N
CC1=C(C)C=C(COC2=CC=CC(=C2)N(CC(O)C(F)(F)F)CC2=C(F)C(=CC=C2)C(F)(F)C(F)(F)F)C=C1
C27H24F9NO2
CC1=C(C)C=C(COC2=CC=CC(=C2)N(CC(O)C(F)(F)F)CC2=C(F)C(=CC=C2)C(F)(F)C(F)(F)F)C=C1
null
3-({3-[(3,4-dimethylphenyl)methoxy]phenyl}({[2-fluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl})amino)-1,1,1-trifluoropropan-2-ol
null
null
null
InChI=1S/C26H32ClN3O5S/c1-7-28-25(32)26(5,6)30-22(31)20-16(4)21(23-29-12-13-33-23)36-24(20)34-14-19(35-15(2)3)17-10-8-9-11-18(17)27/h8-13,15,19H,7,14H2,1-6H3,(H,28,32)(H,30,31)
ABSUBFCRZRHAEZ-UHFFFAOYSA-N
CCNC(=O)C(C)(C)NC(=O)C1=C(OCC(OC(C)C)C2=C(Cl)C=CC=C2)SC(=C1C)C1=NC=CO1
C26H32ClN3O5S
null
null
2-({2-[2-(2-chlorophenyl)-2-(propan-2-yloxy)ethoxy]-4-methyl-5-(1,3-oxazol-2-yl)thiophen-3-yl}formamido)-N-ethyl-2-methylpropanamide
null
null
null
InChI=1S/C19H15F3N4O2S/c1-25-9-8-13(17-23-11-4-2-3-5-14(11)29-17)26(19(25)28)18(27)24-12-7-6-10(20)15(21)16(12)22/h2-7,13H,8-9H2,1H3,(H,24,27)
ABSVGDNGAPMDOB-UHFFFAOYSA-N
CN1CCC(N(C(=O)NC2=C(F)C(F)=C(F)C=C2)C1=O)C1=NC2=CC=CC=C2S1
C19H15F3N4O2S
null
null
6-(1,3-benzothiazol-2-yl)-3-methyl-2-oxo-N-(2,3,4-trifluorophenyl)-1,3-diazinane-1-carboxamide
null
null
null
InChI=1S/C18H13F6N5O4S/c1-2-34(31,32)15-14(25-13-6-5-12(18(22,23)24)26-29(13)15)28-7-10-3-4-11(8-27(10)16(28)30)33-9-17(19,20)21/h3-8H,2,9H2,1H3
ABSWGSABLJAMJK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(F)(F)F)N1C=C2C=CC(OCC(F)(F)F)=CN2C1=O
C18H13F6N5O4S
CCS(=O)(=O)C1=C(N=C2C=CC(=NN12)C(F)(F)F)N1C=C2C=CC(OCC(F)(F)F)=CN2C1=O
null
2-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-6-(2,2,2-trifluoroethoxy)-2H,3H-imidazo[1,5-a]pyridin-3-one
null
null
null
InChI=1S/C20H32Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-20-16-19(23)17(21)15-18(20)22/h15-16,23H,2-14H2,1H3
ABSYEHREJBNEMZ-UHFFFAOYSA-N
CCCCCCCCCCCCCCOC1=C(C=C(C(=C1)O)Cl)Cl
C20H32Cl2O2
CCCCCCCCCCCCCCOC1=C(C=C(C(=C1)O)Cl)Cl
2,4-dichloro-5-tetradecoxyphenol
2,4-dichloro-5-(tetradecyloxy)phenol
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002772","CHEMONTID:0002771","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002564","intermediateNodes":["CHEMONTID:0001099"],"kingdom":"CHEMONTID:0000000","molecula...
{"de":1,"ep":1,"fi":1,"us":2}
null
InChI=1S/C19H30F2N2O3/c1-5-12-22(14-8-10-19(20,21)11-9-14)16(24)15-7-6-13-23(15)17(25)26-18(2,3)4/h5,14-15H,1,6-13H2,2-4H3/t15-/m0/s1
ABSZRHPSDVPGMG-HNNXBMFYSA-N
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(CC=C)C1CCC(F)(F)CC1
C19H30F2N2O3
CC(C)(C)OC(=O)N1CCCC1C(=O)N(CC=C)C1CCC(F)(F)CC1
tert-butyl (2S)-2-[(4,4-difluorocyclohexyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate
tert-butyl (2S)-2-[(4,4-difluorocyclohexyl)(prop-2-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2/t11-,12-/m1/s1
ABSZYEUMTNJQPI-XXCBQWOASA-N
O[C@@H]1CCCC[C@H]1NC1=CC=CC=C1
C12H17NO
null
null
(1R,2R)-2-(phenylamino)cyclohexan-1-ol
null
null
null
InChI=1S/C37H26Br2N4O3/c38-24-15-17-31-29(21-24)36(45)42(26-9-3-1-4-10-26)34(40-31)19-23(28-13-7-8-14-33(28)44)20-35-41-32-18-16-25(39)22-30(32)37(46)43(35)27-11-5-2-6-12-27/h1-18,21-23,44H,19-20H2
ABTAGGKIIICIBA-UHFFFAOYSA-N
OC1=C(C=CC=C1)C(CC1=NC2=CC=C(Br)C=C2C(=O)N1C1=CC=CC=C1)CC1=NC2=CC=C(Br)C=C2C(=O)N1C1=CC=CC=C1
C37H26Br2N4O3
null
null
6-bromo-2-[3-(6-bromo-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)-2-(2-hydroxyphenyl)propyl]-3-phenyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C24H15F2N3O/c25-18-10-6-16(7-11-18)23-14-22(28-30-23)21-15-29(20-4-2-1-3-5-20)27-24(21)17-8-12-19(26)13-9-17/h1-15H
ABTFJTGYNORKCB-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=CC(=NO1)C1=CN(N=C1C1=CC=C(F)C=C1)C1=CC=CC=C1
C24H15F2N3O
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C4=NOC(=C4)C5=CC=C(C=C5)F
5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole
5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-1,2-oxazole
null
null
null
InChI=1S/C17H14N4O4/c22-16(23)9-25-15-3-1-2-12(8-15)17(24)20-13-4-6-14(7-5-13)21-11-18-10-19-21/h1-8,10-11H,9H2,(H,20,24)(H,22,23)
ABTGWPQMRHPOQK-UHFFFAOYSA-N
C1=CC(=CC(=C1)OCC(=O)O)C(=O)NC2=CC=C(C=C2)N3C=NC=N3
C17H14N4O4
C1=CC(=CC(=C1)OCC(=O)O)C(=O)NC2=CC=C(C=C2)N3C=NC=N3
2-[3-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenoxy]acetic acid
2-(3-{[4-(1H-1,2,4-triazol-1-yl)phenyl]carbamoyl}phenoxy)acetic acid
null
null
null
InChI=1S/C19H15Cl2F5N2O3S/c1-32-5-4-10(20)11(21)6-18(23)15-13(3-2-12(22)14(15)16(29)31-18)30-17-27-7-9(8-28-17)19(24,25)26/h2-3,7-8,10-11H,4-6H2,1H3
ABTNYPMTAQLBST-UHFFFAOYSA-N
CSCCC(Cl)C(Cl)CC1(F)OC(=O)C2=C(F)C=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
C19H15Cl2F5N2O3S
null
null
3-[2,3-dichloro-5-(methylsulfanyl)pentyl]-3,7-difluoro-4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C25H26N6O3S/c1-6-16-12-17(23-22(15(2)3)27-24(34-23)35-5)10-11-21(16)33-14-19-18(13-26)8-7-9-20(19)31-25(32)30(4)28-29-31/h7-12,15H,6,14H2,1-5H3
ABTPRCIWVYLMAW-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=CC(=C1)C1=C(N=C(O1)SC)C(C)C
C25H26N6O3S
null
null
2-({2-ethyl-4-[2-(methylsulfanyl)-4-(propan-2-yl)-1,3-oxazol-5-yl]phenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C27H25F3N6O4S/c1-14(32-15(2)37)16-6-5-7-18(12-16)33-25-31-11-10-19(34-25)23-22(17-8-9-20(39-3)21(13-17)40-4)35-26(41-23)36-24(38)27(28,29)30/h5-14H,1-4H3,(H,32,37)(H,31,33,34)(H,35,36,38)
ABTSOXDYDMSEHT-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=C(SC(NC(=O)C(F)(F)F)=N1)C1=NC(NC2=CC(=CC=C2)C(C)NC(C)=O)=NC=C1
C27H25F3N6O4S
null
null
N-[4-(3,4-dimethoxyphenyl)-5-(2-{[3-(1-acetamidoethyl)phenyl]amino}pyrimidin-4-yl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
null
null
null
InChI=1S/C46H74N14O12/c1-23(2)36(43(69)53-22-34(61)59-37(24(3)4)44(70)55-26(6)39(65)58-33(45(71)72)16-17-35(62)63)60-42(68)31(14-9-10-18-47)56-38(64)25(5)54-41(67)32(15-11-19-51-46(49)50)57-40(66)29(48)20-27-21-52-30-13-8-7-12-28(27)30/h7-8,12-13,21,23-26,29,31-33,36-37,52H,9-11,14-20,22,47-48H2,1-6H3,(H,53,69)(H,54,67...
ABTWVXNMTDHHPO-AZEDZMMTSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C46H74N14O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]propanamido]hexanamido]-3-methylbutanamido]acetamido}-3-methylbutanamido]propanamido]pentanedioic acid
null
null
null
InChI=1S/C23H29NO7S/c1-15-13-16(2)22(17(3)14-15)32(28,29)24-20(23(26)27)11-12-31-19-8-5-18(6-9-19)7-10-21(25)30-4/h5-6,8-9,13-14,20,24H,7,10-12H2,1-4H3,(H,26,27)/t20-/m0/s1
ABTYFVHGUOAFKX-FQEVSTJZSA-N
COC(=O)CCC1=CC=C(OCC[C@H](N[S](=O)(=O)C2=C(C)C=C(C)C=C2C)C(O)=O)C=C1
C23H29NO7S
COC(=O)CCC1=CC=C(OCCC(NS(=O)(=O)C2=C(C)C=C(C)C=C2C)C(O)=O)C=C1
null
(2S)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-(2,4,6-trimethylbenzenesulfonamido)butanoic acid
null
null
null
InChI=1S/C15H8ClF4IN4/c1-7-24-13(21)12(10-3-2-9(17)4-11(10)16)25(7)14-22-5-8(6-23-14)15(18,19)20/h2-6H,1H3
ABUBAKIXYFEMBM-UHFFFAOYSA-N
CC1=NC(I)=C(N1C1=NC=C(C=N1)C(F)(F)F)C1=C(Cl)C=C(F)C=C1
C15H8ClF4IN4
null
null
2-[5-(2-chloro-4-fluorophenyl)-4-iodo-2-methyl-1H-imidazol-1-yl]-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C21H27N3OS/c1-2-3-4-5-6-9-14-25-18-12-13-22-17(15-18)16-26-21-23-19-10-7-8-11-20(19)24-21/h7-8,10-13,15H,2-6,9,14,16H2,1H3,(H,23,24)
ABUBWBDOBKMNQX-UHFFFAOYSA-N
CCCCCCCCOC1=CC(=NC=C1)CSC2=NC3=CC=CC=C3N2
C21H27N3OS
CCCCCCCCOC1=CC(=NC=C1)CSC2=NC3=CC=CC=C3N2
2-[(4-octoxypyridin-2-yl)methylsulfanyl]-1H-benzimidazole
2-({[4-(octyloxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
null
{"ca":1}
null
InChI=1S/C21H22F6N2O/c1-4-29(18(30)11-14-5-7-15(8-6-14)20(22,23)24)19(13(2)3)16-12-28-10-9-17(16)21(25,26)27/h5-10,12-13,19H,4,11H2,1-3H3
ABUCOOBBLOVNRO-UHFFFAOYSA-N
CCN(C(C(C)C)C1=CN=CC=C1C(F)(F)F)C(=O)CC1=CC=C(C=C1)C(F)(F)F
C21H22F6N2O
CCN(C(C(C)C)C1=CN=CC=C1C(F)(F)F)C(=O)CC1=CC=C(C=C1)C(F)(F)F
null
N-ethyl-N-{2-methyl-1-[4-(trifluoromethyl)pyridin-3-yl]propyl}-2-[4-(trifluoromethyl)phenyl]acetamide
null
null
null
InChI=1S/C8H5NO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,5H2
ABUFACZBIOTVCH-UHFFFAOYSA-N
N#CC1=C2OCOC2=CC=C1
C8H5NO2
C1OC2=CC=CC(=C2O1)C#N
1,3-benzodioxole-4-carbonitrile
2H-1,3-benzodioxole-4-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["Benzodioxole","Benzenoid","Oxacycle","Nitrile","Carbonitrile","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnic...
{"us":1}
null
InChI=1S/C29H27NO/c1-19-11-13-21(14-12-19)28-18-25(20-7-4-3-5-8-20)23-9-6-10-24-26-17-22(31-2)15-16-27(26)30(28)29(23)24/h3-5,7-8,11-18,23,25H,6,9-10H2,1-2H3/t23-,25-/m0/s1
ABUGMMLQEZTCRX-ZCYQVOJMSA-N
[H][C@@]12CCCC3=C1N(C1=CC=C(OC)C=C31)C(=C[C@H]2C1=CC=CC=C1)C1=CC=C(C)C=C1
C29H27NO
null
null
(4R,5S)-12-methoxy-2-(4-methylphenyl)-4-phenyl-1-azatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-2,9(16),10,12,14-pentaene
null
null
null
InChI=1S/C68H42N2/c1-2-16-47-37-52-38-54(33-29-49(52)35-45(47)14-1)69(65-25-11-18-44-13-5-6-20-55(44)65)53-31-27-43(28-32-53)50-30-34-67-63(40-50)64-41-61-58-23-9-7-21-56(58)57-22-8-10-24-59(57)62(61)42-68(64)70(67)66-26-12-19-51-36-46-15-3-4-17-48(46)39-60(51)66/h1-42H
ABUHLZFGTNBFFG-UHFFFAOYSA-N
C1=CC2=CC3=C(C=C(C=C3)N(C3=CC=C(C=C3)C3=CC=C4N(C5=CC6=C(C=C5C4=C3)C3=CC=CC=C3C3=CC=CC=C63)C3=CC=CC4=C3C=C3C=CC=CC3=C4)C3=CC=CC4=C3C=CC=C4)C=C2C=C1
C68H42N2
null
null
N-{4-[10-(anthracen-1-yl)-10H-phenanthro[9,10-b]carbazol-13-yl]phenyl}-N-(naphthalen-1-yl)anthracen-2-amine
null
null
null
InChI=1S/C23H40N4SSi2/c1-29(13-5-3-6-14-29)17-9-11-27-20-26-21-22(27)24-19-25-23(21)28-12-10-18-30(2)15-7-4-8-16-30/h19-20H,3-18H2,1-2H3
ABUICAGIHROQBJ-UHFFFAOYSA-N
C[Si]1(CCCSC2=C3N=CN(CCC[Si]4(C)CCCCC4)C3=NC=N2)CCCCC1
C23H40N4SSi2
null
null
9-[3-(1-methylsilinan-1-yl)propyl]-6-{[3-(1-methylsilinan-1-yl)propyl]sulfanyl}-9H-purine
null
null
null
InChI=1S/C54H32N2O/c1-3-13-33(14-4-1)48-32-49(34-15-5-2-6-16-34)56-54(55-48)39-26-24-35-27-38(25-23-36(35)28-39)52-40-18-8-7-17-37(40)29-51-53(52)47-30-45-43-21-11-9-19-41(43)42-20-10-12-22-44(42)46(45)31-50(47)57-51/h1-32H
ABUJRECEDBPHFQ-UHFFFAOYSA-N
O1C2=CC3=C(C=C2C2=C(C4=CC5=C(C=C4)C=C(C=C5)C4=NC(=CC(=N4)C4=CC=CC=C4)C4=CC=CC=C4)C4=CC=CC=C4C=C12)C1=CC=CC=C1C1=CC=CC=C31
C54H32N2O
O1C2=CC3=C(C=C2C2=C(C4=CC5=C(C=C4)C=C(C=C5)C4=NC(=CC(=N4)C4=CC=CC=C4)C4=CC=CC=C4)C4=CC=CC=C4C=C12)C1=CC=CC=C1C1=CC=CC=C31
null
2-(6-{14-oxaheptacyclo[15.12.0.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁸,²³.0²⁴,²⁹]nonacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-5-yl}naphthalen-2-yl)-4,6-diphenylpyrimidine
null
null
null
InChI=1S/C36H36O4/c1-5-17-33-29(13-1)21-22-30-14-2-6-18-34(30)38-27-11-12-28-40-36-20-8-4-16-32(36)24-23-31-15-3-7-19-35(31)39-26-10-9-25-37-33/h1-8,13-24H,9-12,25-28H2/b22-21+,24-23+
ABUKQHCQOLGWBP-RLPYSRNMSA-N
C1CCOC2=CC=CC=C2\C=C\C2=CC=CC=C2OCCCCOC2=CC=CC=C2\C=C\C2=CC=CC=C2OC1
C36H36O4
C1CCOC2=CC=CC=C2C=CC3=CC=CC=C3OCCCCOC4=CC=CC=C4C=CC5=CC=CC=C5OC1
(2E,22E)-10,15,30,35-tetraoxapentacyclo[34.4.0.04,9.016,21.024,29]tetraconta-1(40),2,4,6,8,16,18,20,22,24,26,28,36,38-tetradecaene
(2E,22E)-10,15,30,35-tetraoxapentacyclo[34.4.0.0⁴,⁹.0¹⁶,²¹.0²⁴,²⁹]tetraconta-1(40),2,4,6,8,16,18,20,22,24,26,28,36,38-tetradecaene
null
null
null
InChI=1S/C14H13N3O3/c18-10(7-16-6-5-15-9-16)8-17-13(19)11-3-1-2-4-12(11)14(17)20/h1-6,9-10,18H,7-8H2
ABUWJLFYAOBREB-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=O)N(C2=O)CC(CN3C=CN=C3)O
C14H13N3O3
C1=CC=C2C(=C1)C(=O)N(C2=O)CC(CN3C=CN=C3)O
2-(2-hydroxy-3-imidazol-1-ylpropyl)isoindole-1,3-dione
2-[2-hydroxy-3-(1H-imidazol-1-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione
{"intermediateNodes":["CHEMONTID:0001820"],"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0002311","CHEMONTID:0001658","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phthalimide","Isoindole","Benzenoid",...
{"jp":2,"ca":1,"us":1}
null
InChI=1S/C20H15F4N3O2/c1-12-4-2-3-5-15(12)16(7-18(28)29-11-20(22,23)24)17(9-26)14-6-13(8-25)19(21)27-10-14/h2-6,10,16-17H,7,11H2,1H3/t16-,17+/m0/s1
ABUYKRWZPQYTJA-DLBZAZTESA-N
CC1=C(C=CC=C1)[C@H](CC(=O)OCC(F)(F)F)[C@H](C#N)C1=CN=C(F)C(=C1)C#N
C20H15F4N3O2
null
null
2,2,2-trifluoroethyl (3R,4S)-4-cyano-4-(5-cyano-6-fluoropyridin-3-yl)-3-(2-methylphenyl)butanoate
null
null
null
InChI=1S/CH4N2O.Ba.2I/c2-1(3)4;;;/h(H4,2,3,4);;;/q;+2;2*-1
ABUYRTUEYVNCBZ-UHFFFAOYSA-N
NC(N)=[O][Ba++]([I-])[I-]
CH4BaI2N2O
null
null
null
null
null
null
InChI=1S/C23H21FN4O3/c1-5-18(14-6-7-14)27-23(31)21(29)19-12(2)20(28(4)13(19)3)22(30)26-16-8-9-17(24)15(10-16)11-25/h1,8-10,14,18H,6-7H2,2-4H3,(H,26,30)(H,27,31)/t18-/m1/s1
ABVBCLLFCXMWJU-GOSISDBHSA-N
CC1=C(N(C(=C1C(=O)C(=O)N[C@H](C#C)C2CC2)C)C)C(=O)NC3=CC(=C(C=C3)F)C#N
C23H21FN4O3
CC1=C(N(C(=C1C(=O)C(=O)NC(C#C)C2CC2)C)C)C(=O)NC3=CC(=C(C=C3)F)C#N
N-(3-cyano-4-fluorophenyl)-4-[2-[[(1S)-1-cyclopropylprop-2-ynyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
N-(3-cyano-4-fluorophenyl)-4-({[(1S)-1-cyclopropylprop-2-yn-1-yl]carbamoyl}carbonyl)-1,3,5-trimethyl-1H-pyrrole-2-carboxamide
null
null
null
InChI=1S/C20H30N2O/c1-20(2,3)16-10-11-18-17(15-16)21-19(23-18)9-5-8-14-22-12-6-4-7-13-22/h10-11,15H,4-9,12-14H2,1-3H3
ABVDKFUFENSZBG-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C(C=C1)OC(=N2)CCCCN3CCCCC3
C20H30N2O
CC(C)(C)C1=CC2=C(C=C1)OC(=N2)CCCCN3CCCCC3
5-tert-butyl-2-(4-piperidin-1-ylbutyl)-1,3-benzoxazole
5-tert-butyl-2-[4-(piperidin-1-yl)butyl]-1,3-benzoxazole
null
null
null
InChI=1S/C7H14O3/c1-7(2)5-9-4-6(8-3)10-7/h6H,4-5H2,1-3H3
ABVFGAOJQRAAQV-UHFFFAOYSA-N
CC1(COCC(O1)OC)C
C7H14O3
CC1(COCC(O1)OC)C
6-methoxy-2,2-dimethyl-1,4-dioxane
6-methoxy-2,2-dimethyl-1,4-dioxane
{"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0001656","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001313","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclass":"CHEMONTID:0001313","substituents":["Para-dioxane","Oxacy...
null
null
InChI=1S/C26H26F4N6O3/c1-7-9-16-10-8-11-20(36-24(38)34(6)31-32-36)17(16)14-39-22-13-19(27)21(12-18(22)26(28,29)30)35-15(2)25(3,4)33(5)23(35)37/h8,10-13,15H,14H2,1-6H3
ABVHJQKYURUWIW-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(N2C(C)C(C)(C)N(C)C2=O)C(F)=C1)C(F)(F)F
C26H26F4N6O3
null
null
1-(2-{[5-fluoro-4-(3,4,4,5-tetramethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H24N10O3/c1-27-14-21-28-10-11-34(21)17-8-6-16(7-9-17)29-23(36)20-13-19(24(37)38-2)33-35(20)18-5-3-4-15(12-18)22-30-25(26)32-31-22/h3-13,27H,14H2,1-2H3,(H,29,36)(H3,26,30,31,32)
ABVHPTFJQPZPMV-UHFFFAOYSA-N
CNCC1=NC=CN1C1=CC=C(NC(=O)C2=CC(=NN2C2=CC(=CC=C2)C2=NN=C(N)N2)C(=O)OC)C=C1
C25H24N10O3
null
null
methyl 1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-5-[(4-{2-[(methylamino)methyl]-1H-imidazol-1-yl}phenyl)carbamoyl]-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C20H36O3/c1-15(8-6-12-19(2,3)23-14-22-5)16-10-11-17-18(21)9-7-13-20(16,17)4/h15-17H,6-14H2,1-5H3/t15-,16-,17+,20-/m1/s1
ABVKFPSAFUDPJH-PDOICOKGSA-N
[H][C@@]1(CC[C@@]2([H])C(=O)CCC[C@]12C)[C@H](C)CCCC(C)(C)OCOC
C20H36O3
CC(CCCC(C)(C)OCOC)C1CCC2C1(CCCC2=O)C
(1R,3aR,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
(1R,3aR,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000118","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"substituents":["Sesquiterpenoid","Ketone","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aldehyde","A...
null
null
InChI=1S/C8H14N2O5/c1-5(7(12)15-3)10-8(13)9-4-6(11)14-2/h5H,4H2,1-3H3,(H2,9,10,13)
ABVMEJSAHOFJEB-UHFFFAOYSA-N
COC(=O)CNC(=O)NC(C)C(=O)OC
C8H14N2O5
null
null
methyl 2-{[(2-methoxy-2-oxoethyl)carbamoyl]amino}propanoate
null
null
null
InChI=1S/C60H40N2S/c1-3-15-43(16-4-1)49-19-7-11-23-55(49)61(56-24-12-8-20-50(56)44-17-5-2-6-18-44)47-33-27-41(28-34-47)42-29-35-48(36-30-42)62-57-25-13-9-21-51(57)53-39-45(31-37-58(53)62)46-32-38-60-54(40-46)52-22-10-14-26-59(52)63-60/h1-40H
ABVNOWWSPQGHMX-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=C(C=CC=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C60H40N2S
null
null
N,N-bis({[1,1'-biphenyl]-2-yl})-4'-(3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazol-9-yl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C12H9BrN.C5H5.Fe/c13-11-7-3-4-8-12(11)14-9-10-5-1-2-6-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2
ABVRDFMFECSPNT-UHFFFAOYSA-N
[Fe++]123456789[CH]%10=[CH]1[CH]2=[CH]3[CH-]4%10.[CH]51=[CH]6[C-]7([CH]8=[CH]91)C=NC1=C(C=CC=C1)Br
C17H14BrFeN
null
null
6'-{[(2-bromophenyl)imino]methyl}-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C69H119N27O23S3/c1-6-32(4)52(95-62(114)44-14-10-23-96(44)65(117)41(26-47(73)99)91-58(110)38(16-18-49(101)102)84-53(105)33(70)19-24-122-5)64(116)92-42(29-120)61(113)86-35(12-8-21-81-68(76)77)55(107)89-39(25-46(72)98)59(111)87-37(15-17-45(71)97)57(109)90-40(27-50(103)104)60(112)85-34(11-7-20-80-67(74)75)54(106)8...
ABVRUXSZKITWLY-DLNXBTFGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(O)=O
C69H119N27O23S3
null
null
(4S)-4-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-{[(2S)-1-[(2S)-2-{[(1S,2S)-1-{[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]butyl]ca...
null
null
null
InChI=1S/C16H20N2O3/c1-9(2)8-17-13(7-6-10(3)14(17)19)18-15(20)11(4)12(5)16(18)21/h6-7,9H,8H2,1-5H3
ABVSKOOEPVTFSG-UHFFFAOYSA-N
CC(C)CN1C(=CC=C(C)C1=O)N1C(=O)C(C)=C(C)C1=O
C16H20N2O3
null
null
3,4-dimethyl-1-[5-methyl-1-(2-methylpropyl)-6-oxo-1,6-dihydropyridin-2-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
null
null
null
InChI=1S/C21H15BrF2N4O3S/c1-30-15-9-14(26-21(31-2)18(15)28-17(24)10-16(23)27-28)11-5-3-4-6-13(11)25-20(29)19-12(22)7-8-32-19/h3-10H,1-2H3,(H,25,29)
ABVXYHWCGRUICU-UHFFFAOYSA-N
COC1=CC(=NC(OC)=C1N1N=C(F)C=C1F)C1=C(NC(=O)C2=C(Br)C=CS2)C=CC=C1
C21H15BrF2N4O3S
null
null
3-bromo-N-{2-[5-(3,5-difluoro-1H-pyrazol-1-yl)-4,6-dimethoxypyridin-2-yl]phenyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C32H35N3O3/c36-32(33-30-16-15-26-9-7-8-14-29(26)25-30)38-24-22-35-19-17-34(18-20-35)21-23-37-31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-16,25,31H,17-24H2,(H,33,36)
ABVZDKSNCIDFOS-UHFFFAOYSA-N
O=C(NC1=CC2=C(C=CC=C2)C=C1)OCCN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1
C32H35N3O3
null
null
2-{4-[2-(diphenylmethoxy)ethyl]piperazin-1-yl}ethyl N-(naphthalen-2-yl)carbamate
null
null
null
InChI=1S/C46H67NO11S2/c1-11-20-53-60-44(59)47(9)38-31(8)54-37(23-36(38)51-10)56-40-27(4)14-13-15-32-25-52-42-39(48)30(7)21-35(46(32,42)50)43(49)55-34-22-33(17-16-28(40)5)57-45(24-34)19-18-29(6)41(58-45)26(3)12-2/h11,13-16,18-19,21,26-27,29,31,33-42,48,50H,1,12,17,20,22-25H2,2-10H3/b14-13+,28-16+,32-15+/t26-,27-,29-,31-...
ABWAXGOSDIQEDM-XKMFUVTFSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H]([C@H](C)O4)N(C)C(=S)SOCC=C)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H67NO11S2
null
null
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[methyl({[(prop-2-en-1-yloxy)sulfanyl]methanethioyl})amino]oxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pen...
null
null
null
InChI=1S/C26H22NO3PS2/c28-31(29,30)10-2-1-9-27-21-5-3-15-17-7-11-32-23(17)13-19(15)25(21)26-20-14-24-18(8-12-33-24)16(20)4-6-22(26)27/h3-8,11-12H,1-2,9-10,13-14H2,(H2,28,29,30)
ABWBSTWAWYXBLW-UHFFFAOYSA-N
O[P](O)(=O)CCCCN1C2=C(C3=C(C=C2)C2=C(C3)SC=C2)C2=C1C=CC1=C2CC2=C1C=CS2
C26H22NO3PS2
OP(O)(=O)CCCCN1C2=C(C3=C(C=C2)C2=C(C3)SC=C2)C2=C1C=CC1=C2CC2=C1C=CS2
null
(4-{6,22-dithia-14-azaheptacyclo[13.10.0.0²,¹³.0³,¹⁰.0⁵,⁹.0¹⁸,²⁵.0¹⁹,²³]pentacosa-1(15),2(13),3(10),5(9),7,11,16,18(25),19(23),20-decaen-14-yl}butyl)phosphonic acid
null
null
null
InChI=1S/C17H22N2O10/c1-17(15(25)27-2,8-10-3-4-11(20)12(21)7-10)19-18-16(26)29-9-28-14(24)6-5-13(22)23/h3-4,7,19-21H,5-6,8-9H2,1-2H3,(H,18,26)(H,22,23)
ABWIRGYPGUVLHQ-UHFFFAOYSA-N
CC(CC1=CC(=C(C=C1)O)O)(C(=O)OC)NNC(=O)OCOC(=O)CCC(=O)O
C17H22N2O10
CC(CC1=CC(=C(C=C1)O)O)(C(=O)OC)NNC(=O)OCOC(=O)CCC(=O)O
4-[[[3-(3,4-dihydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]carbamoyloxymethoxy]-4-oxobutanoic acid
4-{[(N'-{2-[(3,4-dihydroxyphenyl)methyl]-1-methoxy-1-oxopropan-2-yl}hydrazinecarbonyl)oxy]methoxy}-4-oxobutanoic acid
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0001986","CHEMONTID:0002811","CHEMONTID:0000135","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0000324","CHEMONTID:0004715","CHEMONTID:0003416","CHEMONTID:0001656","CHEMONTID:0001205","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000027...
{"us":2}
null
InChI=1S/C18H16N2O2/c1-22-17-9-7-14(8-10-17)12-20-18(16(13-21)11-19-20)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3
ABWMXVLNCMVOIO-UHFFFAOYSA-N
COC1=CC=C(CN2N=CC(C=O)=C2C2=CC=CC=C2)C=C1
C18H16N2O2
COC1=CC=C(C=C1)CN2C(=C(C=N2)C=O)C3=CC=CC=C3
1-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
1-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carbaldehyde
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{"wo":1}
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InChI=1S/C15H11N5O5/c21-7-20(10-3-1-8(2-4-10)14(23)24)6-9-5-16-12-11(17-9)13(22)19-15(25)18-12/h1-5,7H,6H2,(H,23,24)(H2,16,18,19,22,25)
ABWPEXXXVCIHGS-UHFFFAOYSA-N
OC(=O)C1=CC=C(C=C1)N(CC1=CNC2=NC(=O)NC(=O)C2=N1)C=O
C15H11N5O5
null
null
4-{N-[(2,4-dioxo-2,3,4,8-tetrahydropteridin-6-yl)methyl]formamido}benzoic acid
null
null
null
InChI=1S/C26H29ClFN5O4S/c1-26(2,3)37-30-19(24-29-6-11-38-24)14-31-7-9-32(10-8-31)22-18(28)12-16-21(20(22)27)33(15-4-5-15)13-17(23(16)34)25(35)36/h6,11-13,15H,4-5,7-10,14H2,1-3H3,(H,35,36)/b30-19+
ABWSUFBWCGBNHO-NDZAJKAJSA-N
CC(C)(C)O/N=C(\CN1CCN(CC1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F)/C5=NC=CS5
C26H29ClFN5O4S
CC(C)(C)O/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1
8-chloro-1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
7-{4-[(2E)-2-[(tert-butoxy)imino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl}-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
null
null
InChI=1S/C13H15ClFNO2/c14-11-2-1-9(15)7-10(11)13-3-5-17-8-12(13)18-6-4-16-13/h1-2,7,12,16H,3-6,8H2/t12-,13-/m0/s1/i6D2
ABWUIARWNAYUAL-ZLDQIHNSSA-N
[H][C@]12COCC[C@]1(NCC([2H])([2H])O2)C1=C(Cl)C=CC(F)=C1
C13H15ClFNO2
[H]C12COCCC1(NCC([2H])([2H])O2)C1=C(Cl)C=CC(F)=C1
null
(4aR,8aS)-8a-(2-chloro-5-fluorophenyl)-octahydro(3,3-²H₂)pyrano[3,4-b][1,4]oxazine
null
null
null
InChI=1S/C20H18ClFO3/c1-11-3-6-14(25-18-8-5-13(21)9-16(18)22)10-15(11)19-17(23)7-4-12(2)20(19)24/h3,5-6,8-10,12,19H,4,7H2,1-2H3
ABWVFJHGCWUZML-UHFFFAOYSA-N
CC1CCC(=O)C(C1=O)C1=CC(OC2=C(F)C=C(Cl)C=C2)=CC=C1C
C20H18ClFO3
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2-[5-(4-chloro-2-fluorophenoxy)-2-methylphenyl]-4-methylcyclohexane-1,3-dione
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null
null
InChI=1S/C20H14F3N5O3S2/c1-2-33(30)15-9-13(31-12-5-7-24-8-6-12)10-25-18(15)28-11-26-17-14(19(28)29)3-4-16(27-17)32-20(21,22)23/h3-11H,2H2,1H3
ABWYYFRYPIGTOV-UHFFFAOYSA-N
CC[S](=O)C1=C(N=CC(OC2=CC=NC=C2)=C1)N1C=NC2=NC(SC(F)(F)F)=CC=C2C1=O
C20H14F3N5O3S2
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3-[3-(ethanesulfinyl)-5-(pyridin-4-yloxy)pyridin-2-yl]-7-[(trifluoromethyl)sulfanyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one
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