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/C10H16O3/c1-3-8(9-7-13-9)5-6-10(11)12-4-2/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+/t8-,9+/m1/s1
ADPAVECYEYFWDT-RKWMXMRGSA-N
CC[C@H](/C=C/C(=O)OCC)[C@@H]1CO1
C10H16O3
CCC(C=CC(=O)OCC)C1CO1
ethyl (E,4R)-4-[(2R)-oxiran-2-yl]hex-2-enoate
ethyl (2E,4R)-4-[(2R)-oxiran-2-yl]hex-2-enoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003626","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Fatty acid ester","Enoate ester","Alpha,beta-unsaturated carboxylic ester","Carboxylic acid este...
{"jp":2,"ep":2,"us":2}
null
InChI=1S/C22H22FNO2/c1-17(25)10-9-15-22(16-24-21(26)18(2)23,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-14H,2,15-16H2,1H3,(H,24,26)/b10-9+
ADPDKCYQASFNGI-MDZDMXLPSA-N
CC(=O)\C=C\CC(CNC(=O)C(F)=C)(C1=CC=CC=C1)C1=CC=CC=C1
C22H22FNO2
null
null
2-fluoro-N-[(4E)-6-oxo-2,2-diphenylhept-4-en-1-yl]prop-2-enamide
null
null
null
InChI=1S/C20H18F4N4O2/c1-19-10-26(2)16-9-13(21)5-8-15(16)17(19)25-27(11-19)18(29)28(30)14-6-3-12(4-7-14)20(22,23)24/h3-9,30H,10-11H2,1-2H3
ADPDTBFBGLAQDY-UHFFFAOYSA-N
CN1CC2(C)CN(N=C2C2=CC=C(F)C=C12)C(=O)N(O)C1=CC=C(C=C1)C(F)(F)F
C20H18F4N4O2
null
null
7-fluoro-N-hydroxy-3a,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-2H,3H,3aH,4H,5H-pyrazolo[4,3-c]quinoline-2-carboxamide
null
null
null
InChI=1S/C10H18O3S/c1-8(11)14-10-5-3-4-9(10)13-7-6-12-2/h9-10H,3-7H2,1-2H3/t9-,10+/m0/s1
ADPFUQJXAILZDY-NLJMKPLXSA-N
COCCO[C@H]1CCC[C@H]1SC(C)=O
C10H18O3S
null
null
1-{[(1R,2S)-2-(2-methoxyethoxy)cyclopentyl]sulfanyl}ethan-1-one
null
null
null
InChI=1S/C20H21Cl2NO7/c1-4-30-20(27)15-10(2)23-13(8-29-9-14(24)25)17(19(26)28-3)16(15)11-6-5-7-12(21)18(11)22/h5-7,16,23H,4,8-9H2,1-3H3,(H,24,25)
ADPGANJQMOAGOS-UHFFFAOYSA-N
CCOC(=O)C1=C(C)NC(COCC(O)=O)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
C20H21Cl2NO7
null
null
2-{[4-(2,3-dichlorophenyl)-5-(ethoxycarbonyl)-3-(methoxycarbonyl)-6-methyl-1,4-dihydropyridin-2-yl]methoxy}acetic acid
null
null
null
InChI=1S/C22H18N4O3.Na/c1-26-20-16-6-4-3-5-13(16)11-17(20)19(25-26)21(27)18(12-23)22(28)24-14-7-9-15(29-2)10-8-14;/h3-10,18H,11H2,1-2H3,(H,24,28);
ADPGWOTUWJILNJ-UHFFFAOYSA-N
[Na].COC1=CC=C(NC(=O)C(C#N)C(=O)C2=NN(C)C3=C2CC2=CC=CC=C32)C=C1
C22H18N4NaO3
null
null
2-cyano-N-(4-methoxyphenyl)-3-{1-methyl-1H,4H-indeno[1,2-c]pyrazol-3-yl}-3-oxopropanamide sodium
null
null
null
InChI=1S/C13H22O3S/c1-9(2)11-5-4-10(3)6-7-16-13(15)17-12(11)8-14/h5,9-10,12,14H,4,6-8H2,1-3H3/b11-5-
ADPKJJGYRAMHRC-WZUFQYTHSA-N
CC(C)C1=C/CC(C)CCOC(=O)SC\1CO
C13H22O3S
null
null
4-(hydroxymethyl)-8-methyl-5-(propan-2-yl)-2,4,7,8,9,10-hexahydro-1,3-oxathiecin-2-one
null
null
null
InChI=1S/C19H16F5N3O3/c20-18(21)30-11-5-3-4-10(8-11)12-9-25-16(28)15(12)17(29)27-26-14-7-2-1-6-13(14)19(22,23)24/h1-8,12,15,18,26H,9H2,(H,25,28)(H,27,29)
ADPOKPSMSGNEMJ-UHFFFAOYSA-N
FC(F)OC1=CC=CC(=C1)C1CNC(=O)C1C(=O)NNC1=C(C=CC=C1)C(F)(F)F
C19H16F5N3O3
null
null
4-[3-(difluoromethoxy)phenyl]-2-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
null
null
null
InChI=1S/C13H9N5/c1-2-9-10(7-15-13(9)14-5-1)8-3-4-11-12(6-8)17-18-16-11/h1-7H,(H,14,15)(H,16,17,18)
ADPOMPYLPJLVCC-UHFFFAOYSA-N
C1=CC2=C(NC=C2C3=CC4=NNN=C4C=C3)N=C1
C13H9N5
C1=CC2=C(NC=C2C3=CC4=NNN=C4C=C3)N=C1
5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-benzotriazole
6-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1H-1,2,3-benzotriazole
null
{"us":1}
null
InChI=1S/C38H33BN2/c1-20-9-14-29-25(16-20)33-23(4)34-26-17-21(2)10-15-30(26)41-32-19-24(38(5,6)7)11-13-28(32)39-27-12-8-22(3)18-31(27)40(29)36(33)35(39)37(34)41/h8-19H,1-7H3/i1D3,2D3,3D3
ADPOMVZZPIPPFM-GQALSZNTSA-N
[2H]C([2H])([2H])C1=CC=C2N3C4=C(C2=C1)C(C)=C1C2=CC(=CC=C2N2C1=C4B(C1=CC=C(C=C21)C([2H])([2H])[2H])C1=CC=C(C=C31)C(C)(C)C)C([2H])([2H])[2H]
C38H33BN2
null
null
19-tert-butyl-4,11,26-tri(²H₃)methyl-33-methyl-8,22-diaza-15-boranonacyclo[27.3.1.0²,⁷.0⁸,³².0⁹,¹⁴.0¹⁵,³¹.0¹⁶,²¹.0²²,³⁰.0²³,²⁸]tritriaconta-1(33),2,4,6,9,11,13,16,18,20,23,25,27,29,31-pentadecaene
null
null
null
InChI=1S/C61H101N21O24/c1-25(2)19-37(79-58(104)45(29(7)83)81-56(102)39(22-43(91)92)77-49(95)32(62)20-31-23-67-24-70-31)55(101)78-38(21-42(89)90)54(100)72-27(5)47(93)80-44(26(3)4)57(103)76-36(14-16-41(87)88)53(99)74-33(11-9-17-68-60(63)64)51(97)73-34(12-10-18-69-61(65)66)52(98)75-35(13-15-40(85)86)50(96)71-28(6)48(94)82...
ADPRBYCVFAYNDM-JRFGOXQRSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C61H101N21O24
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-carboxypropanamido]propanamido]-3-methylbutanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S,2R)-1-c...
null
null
null
InChI=1S/C19H24O6/c1-4-25-15(20)11-13-10-9-12-7-5-6-8-14(12)16(13)17(18(21)23-2)19(22)24-3/h5-8,13,16-17H,4,9-11H2,1-3H3
ADPSRPNBMRHCKD-UHFFFAOYSA-N
CCOC(=O)CC1CCC2=CC=CC=C2C1C(C(=O)OC)C(=O)OC
C19H24O6
CCOC(=O)CC1CCC2=CC=CC=C2C1C(C(=O)OC)C(=O)OC
dimethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanedioate
1,3-dimethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanedioate
null
null
null
InChI=1S/C17H13F5N8O3S/c1-23-34(31,32)15-14(28-12-4-10(2-3-29(12)15)30-9-24-8-27-30)11-5-26-13(6-25-11)33-7-16(18,19)17(20,21)22/h2-6,8-9,23H,7H2,1H3
ADPZLGXMCJIQSO-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC=N1)C1=NC=C(OCC(F)(F)C(F)(F)F)N=C1
C17H13F5N8O3S
null
null
N-methyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C28H17ClF3N5O8/c1-2-19-23(36(35-24(19)37(41)42)25-20(29)13-17(14-33-25)28(30,31)32)34-27(40)45-26(22(39)16-9-5-3-6-10-16)44-21(38)15-43-18-11-7-4-8-12-18/h1,3-14,26H,15H2,(H,34,40)
ADQHQFAPEQZCHL-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(N=C1)N1N=C(C(C#C)=C1NC(=O)OC(OC(=O)COC1=CC=CC=C1)C(=O)C1=CC=CC=C1)[N](=O)=O
C28H17ClF3N5O8
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-ethynyl-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-phenylethyl 2-phenoxyacetate
null
null
null
InChI=1S/C90H148N28O24/c1-44(2)34-52(91)74(128)116-73(49(11)120)86(140)111-58(21-15-31-100-90(97)98)87(141)117-32-16-22-64(117)83(137)103-41-69(124)105-59(35-45(3)4)80(134)113-61(38-50-39-101-53-19-13-12-18-51(50)53)76(130)102-40-70(125)106-63(43-119)82(136)112-60(36-46(5)6)81(135)114-62(37-47(7)8)88(142)118-33-17-23-6...
ADQJXADGAISHFV-ZKIYVBEXSA-N
CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(...
C90H148N28O24
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-hydroxypropa...
null
null
null
InChI=1S/C25H24N6O5S/c26-22-12-13-27-25(30-22)29-14-16-8-10-18(11-9-16)23(32)28-15-20(24(33)34)31-37(35,36)21-7-3-5-17-4-1-2-6-19(17)21/h1-13,20,31H,14-15H2,(H,28,32)(H,33,34)(H3,26,27,29,30)/t20-/m0/s1
ADQNURJKBSYYMI-FQEVSTJZSA-N
NC1=NC(NCC2=CC=C(C=C2)C(=O)NC[C@H](N[S](=O)(=O)C2=CC=CC3=C2C=CC=C3)C(O)=O)=NC=C1
C25H24N6O5S
null
null
(2S)-3-[(4-{[(4-aminopyrimidin-2-yl)amino]methyl}phenyl)formamido]-2-(naphthalene-1-sulfonamido)propanoic acid
null
null
null
InChI=1S/C20H15ClF3N3O3S/c1-3-8-27(18(28)13-10-14(20(22,23)24)12-15(21)11-13)17-19(31(29,30)4-2)26-9-6-5-7-16(26)25-17/h1,5-7,9-12H,4,8H2,2H3
ADQNURMGOBWIBV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC=CN12)N(CC#C)C(=O)C1=CC(=CC(Cl)=C1)C(F)(F)F
C20H15ClF3N3O3S
null
null
3-chloro-N-[3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-N-(prop-2-yn-1-yl)-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C24H21BrN4O5/c1-3-32-24(30)20(14-31-2)29-19-11-16(9-10-18(19)23(25)28-29)13-33-21-12-22(27-15-26-21)34-17-7-5-4-6-8-17/h4-12,14-15H,3,13H2,1-2H3/b20-14-
ADQOOBBBQHLQFN-ZHZULCJRSA-N
CCOC(=O)C(=C\OC)\N1N=C(Br)C2=CC=C(COC3=NC=NC(OC4=CC=CC=C4)=C3)C=C12
C24H21BrN4O5
null
null
ethyl (2Z)-2-(3-bromo-6-{[(6-phenoxypyrimidin-4-yl)oxy]methyl}-1H-indazol-1-yl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C25H24BrN5O3/c1-15-11-16(2)13-18(12-15)34-22-9-10-23(27-24(22)17-7-8-17)33-14-19-20(26)5-4-6-21(19)31-25(32)30(3)28-29-31/h4-6,9-13,17H,7-8,14H2,1-3H3
ADQOOZHMCDDHQI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C3CC3)=C(OC3=CC(C)=CC(C)=C3)C=C2)C(Br)=CC=C1
C25H24BrN5O3
null
null
1-[3-bromo-2-({[6-cyclopropyl-5-(3,5-dimethylphenoxy)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21N3O4/c1-14-6-17(11-25-22(14)27-2)20(10-24)19(8-21(26)29-18-12-28-13-18)16-5-3-4-15(7-16)9-23/h3-7,11,18-20H,8,12-13H2,1-2H3/t19-,20+/m1/s1
ADQPVDOQEBECOS-MYKRFBFLSA-N
COC1=NC=C(C=C1C)[C@H](C#N)[C@H](CC(=O)OC1COC1)C1=CC(=CC=C1)C#N
C22H21N3O4
null
null
oxetan-3-yl (3S,4R)-4-cyano-3-(3-cyanophenyl)-4-(6-methoxy-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C29H37N7O3S/c1-18(2)31-17-25(37)33(3)21-9-12-34(13-10-21)35-14-11-22-26(29(35)39)36(32-28(22)40-4)24-16-20-8-6-5-7-19(20)15-23(24)27(30)38/h5-8,15-16,18,21,31H,9-14,17H2,1-4H3,(H2,30,38)
ADQVCXSXTXJOGM-UHFFFAOYSA-N
CSC1=NN(C2=C1CCN(N1CCC(CC1)N(C)C(=O)CNC(C)C)C2=O)C1=CC2=C(C=CC=C2)C=C1C(N)=O
C29H37N7O3S
null
null
3-[6-(4-{N-methyl-2-[(propan-2-yl)amino]acetamido}piperidin-1-yl)-3-(methylsulfanyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]naphthalene-2-carboxamide
null
null
null
InChI=1S/C12H15NO5S/c1-9(14)11-8-12(13(17-2)18-11)19(15,16)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
ADQVIKRMYQWRFX-UHFFFAOYSA-N
CON1OC(CC1[S](=O)(=O)C1=CC=CC=C1)C(C)=O
C12H15NO5S
null
null
1-[3-(benzenesulfonyl)-2-methoxy-1,2-oxazolidin-5-yl]ethan-1-one
null
null
null
InChI=1S/C20H26ClN3O6/c1-8-13-16(25)24(19(28)23(13)7)15-11(4)9-12(21)14(22-15)17(26)30-20(5,6)18(27)29-10(2)3/h9-10,13H,8H2,1-7H3
ADQWIJXAOIODOX-UHFFFAOYSA-N
CCC1N(C)C(=O)N(C1=O)C1=C(C)C=C(Cl)C(=N1)C(=O)OC(C)(C)C(=O)OC(C)C
C20H26ClN3O6
null
null
propan-2-yl 2-[3-chloro-6-(4-ethyl-3-methyl-2,5-dioxoimidazolidin-1-yl)-5-methylpyridine-2-carbonyloxy]-2-methylpropanoate
null
null
null
InChI=1S/C22H26N8O2S2/c1-5-33-21(19-23-11-16(32-4)12-24-19)26-25-20(15-9-10-15)34-13-17-14(2)7-6-8-18(17)30-22(31)29(3)27-28-30/h6-8,11-12,15H,5,9-10,13H2,1-4H3
ADRDEGBIAXLCQQ-UHFFFAOYSA-N
CCSC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=NC=C(OC)C=N1
C22H26N8O2S2
null
null
1-[2-({[cyclopropyl({2-[(ethylsulfanyl)(5-methoxypyrimidin-2-yl)methylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H24N4O3S/c1-21-13(20-14(23)16(21)25)12-15(24)22(2)17(19-12)26-18-6-9-3-10(7-18)5-11(4-9)8-18/h9-11,17,19H,3-8H2,1-2H3,(H,20,23)/b13-12-
ADRDMOYNRKNZBK-SEYXRHQNSA-N
CN1C(N\C(C1=O)=C1\NC(=O)C(=O)N1C)SC12CC3CC(CC(C3)C1)C2
C18H24N4O3S
null
null
(Z)-2'-(adamantan-1-ylsulfanyl)-1,1'-dimethyl-1',2',4,5-tetrahydro-1H,3H,3'H,5'H-[2,4'-biimidazolidinylidene]-4,5,5'-trione
null
null
null
InChI=1S/C22H27Cl2FN2O3/c1-5-14(2)15(3)12-18-20(22(24)27-26-21(18)23)17-7-6-16(13-19(17)25)30-11-10-29-9-8-28-4/h6-7,13H,5,8-12H2,1-4H3
ADRFLGOEHKAJJL-UHFFFAOYSA-N
CCC(C)=C(C)CC1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCCOCCOC)C=C1
C22H27Cl2FN2O3
null
null
3,6-dichloro-4-(2,3-dimethylpent-2-en-1-yl)-5-{2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl}pyridazine
null
null
null
InChI=1S/C28H26N4O2/c1-4-32(5-2)23-15-14-22-16-24(21-12-10-20(18-29)11-13-21)27(34-26(22)17-23)31-28(33)30-25-9-7-6-8-19(25)3/h6-17H,4-5H2,1-3H3,(H,30,33)
ADRINKQISQNDJJ-UHFFFAOYSA-N
CCN(CC)C1=CC=C2C=C(C(OC2=C1)=NC(=O)NC1=C(C)C=CC=C1)C1=CC=C(C=C1)C#N
C28H26N4O2
CCN(CC)C1=CC=C2C=C(C(OC2=C1)=NC(=O)NC1=C(C)C=CC=C1)C1=CC=C(C=C1)C#N
null
3-[3-(4-cyanophenyl)-7-(diethylamino)-2H-chromen-2-ylidene]-1-(2-methylphenyl)urea
null
null
null
InChI=1S/C10H14/c1-5-7-9-10(3,4)8-6-2/h2H,8-9H2,1,3-4H3
ADRJXDVXKDLNPA-UHFFFAOYSA-N
CC#CCC(C)(C)CC#C
C10H14
null
null
4,4-dimethylocta-1,6-diyne
null
null
null
InChI=1S/C18H14Br4N4O/c1-10(24-17(27)12-4-2-3-5-14(12)19)6-13-15(20)7-11(8-16(13)21)26-9-23-18(22)25-26/h2-5,7-10H,6H2,1H3,(H,24,27)
ADRMUGWIUDHGIY-UHFFFAOYSA-N
CC(CC1=C(Br)C=C(C=C1Br)N1C=NC(Br)=N1)NC(=O)C1=C(Br)C=CC=C1
C18H14Br4N4O
null
null
2-bromo-N-{1-[2,6-dibromo-4-(3-bromo-1H-1,2,4-triazol-1-yl)phenyl]propan-2-yl}benzamide
null
null
null
InChI=1S/C24H26BrClN6O2S/c1-6-14-11-21(17(26)12-15(14)22-18(7-2)30(3)27-23(22)25)35-13-16-19(9-8-10-20(16)34-5)32-24(33)31(4)28-29-32/h8-12H,6-7,13H2,1-5H3
ADRNIYDEIIAJDV-UHFFFAOYSA-N
CCC1=C(C(Br)=NN1C)C1=C(CC)C=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C(Cl)=C1
C24H26BrClN6O2S
null
null
1-[2-({[4-(3-bromo-5-ethyl-1-methyl-1H-pyrazol-4-yl)-2-chloro-5-ethylphenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H35ClN4O3/c1-31-21-13-20(25)19(24)12-18(21)23(30)27-14-16-8-11-28(15-16)10-5-9-26-22(29)17-6-3-2-4-7-17/h12-13,16-17H,2-11,14-15,25H2,1H3,(H,26,29)(H,27,30)
ADROSMPMEUJSLD-UHFFFAOYSA-N
COC1=CC(=C(C=C1C(=O)NCC2CCN(C2)CCCNC(=O)C3CCCCC3)Cl)N
C23H35ClN4O3
COC1=CC(=C(C=C1C(=O)NCC2CCN(C2)CCCNC(=O)C3CCCCC3)Cl)N
4-amino-5-chloro-N-[[1-[3-(cyclohexanecarbonylamino)propyl]pyrrolidin-3-yl]methyl]-2-methoxybenzamide
4-amino-5-chloro-N-({1-[3-(cyclohexylformamido)propyl]pyrrolidin-3-yl}methyl)-2-methoxybenzamide
{"alternativeParents":["CHEMONTID:0003099","CHEMONTID:0004670","CHEMONTID:0003999","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0003449","CHEMONTID:0001030","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:000034...
{"ep":1,"us":1}
null
InChI=1S/C43H36ClF3N4O8/c1-28(37(30-21-23-34(44)24-22-30)50-56-26-29-13-6-4-7-14-29)48-57-27-32-15-10-11-20-36(32)38(49-55-3)39(52)51(2)40(42(54)58-35-18-8-5-9-19-35)59-41(53)31-16-12-17-33(25-31)43(45,46)47/h4-25,40H,26-27H2,1-3H3/b48-28+,49-38+,50-37-
ADRQJEVZZASRHE-LXNMMWEPSA-N
CO\N=C(\C(=O)N(C)C(OC(=O)C1=CC(=CC=C1)C(F)(F)F)C(=O)OC1=CC=CC=C1)C1=C(CO\N=C(/C)\C(=N\OCC2=CC=CC=C2)\C2=CC=C(Cl)C=C2)C=CC=C1
C43H36ClF3N4O8
CON=C(C(=O)N(C)C(OC(=O)C1=CC(=CC=C1)C(F)(F)F)C(=O)OC1=CC=CC=C1)C1=C(CON=C(C)C(=NOCC2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=CC=C1
null
phenyl 2-[(2E)-2-{2-[(3E,5E)-5-(4-chlorophenyl)-4-methyl-8-phenyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamido]-2-[(E)-3-(trifluoromethyl)benzoyloxy]acetate
null
null
null
InChI=1S/C21H18N2O4/c1-3-27-21(26)18-12-15-7-4-5-10-17(15)19(20(18)25)23-22-16-9-6-8-14(11-16)13(2)24/h4-12,25H,3H2,1-2H3
ADRWMJHIAOJOEK-UHFFFAOYSA-N
CCOC(=O)C1=CC2=C(C=CC=C2)C(N=NC2=CC(=CC=C2)C(C)=O)=C1O
C21H18N2O4
null
null
ethyl 4-[2-(3-acetylphenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylate
null
null
null
InChI=1S/C17H26N4O3S/c1-19-6-8-20(9-7-19)14-15-2-4-16(5-3-15)18-17(22)21-10-12-25(23,24)13-11-21/h2-5H,6-14H2,1H3,(H,18,22)
ADSCXPOQVBOLRZ-UHFFFAOYSA-N
CN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)N3CCS(=O)(=O)CC3
C17H26N4O3S
CN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)N3CCS(=O)(=O)CC3
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
N-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1,1-dioxo-1λ⁶-thiomorpholine-4-carboxamide
null
null
null
InChI=1S/C14H13F3N6O5S.C9H9Cl2NO/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3;1-2-9(13)12-6-3-4-7(10)8(11)5-6/h4-6H,1-3H3,(H,21,22);3-5H,2H2,1H3,(H,12,13)
ADSGNVZVYFOIJQ-UHFFFAOYSA-N
CCC(=O)NC1=CC(Cl)=C(Cl)C=C1.COC1=NC2=NC(N[S](=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1
C23H22Cl2F3N7O6S
null
null
N-(3,4-dichlorophenyl)propanamide; N-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C36H56N8O10/c1-19(2)15-27(33(50)44-30(20(3)4)35(52)41-26(36(53)54)11-7-8-14-37)42-32(49)25(12-13-29(46)47)40-34(51)28(18-45)43-31(48)23(38)16-21-17-39-24-10-6-5-9-22(21)24/h5-6,9-10,17,19-20,23,25-28,30,39,45H,7-8,11-16,18,37-38H2,1-4H3,(H,40,51)(H,41,52)(H,42,49)(H,43,48)(H,44,50)(H,46,47)(H,53,54)/t23-,25-,2...
ADSGPDYAZZSPHP-VAZFOVGVSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C36H56N8O10
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-methylbutanamido]hexanoic acid
null
null
null
InChI=1S/C22H18ClN5O2/c23-14-11-9-13(10-12-14)20-18-16(7-4-8-17(18)29)24-21-19(22(30)27-28(20)21)26-25-15-5-2-1-3-6-15/h1-3,5-6,9-12,19-20H,4,7-8H2,(H,27,30)
ADSGSRCQEIFTPH-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1N2NC(=O)C(N=NC3=CC=CC=C3)C2=NC2=C1C(=O)CCC2
C22H18ClN5O2
null
null
9-(4-chlorophenyl)-3-(2-phenyldiazen-1-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrazolo[3,2-b]quinazoline-2,8-dione
null
null
null
InChI=1S/C14H18O4/c1-15-11-7-12(14-17-9-13(11)18-14)16-8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13+,14+/m0/s1
ADSIZFMHWCAFJM-REWJHTLYSA-N
CO[C@H]1C[C@H]([C@@H]2OC[C@H]1O2)OCC3=CC=CC=C3
C14H18O4
COC1CC(C2OCC1O2)OCC3=CC=CC=C3
(1R,2S,4R,5R)-2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
(1R,2S,4R,5R)-4-(benzyloxy)-2-methoxy-6,8-dioxabicyclo[3.2.1]octane
{"alternativeParents":["CHEMONTID:0001729","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0001656","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C22H23FIN5O3/c1-4-19(15-11-14(31-3)10-13-8-9-17(23)21(13)15)25-32-12-16-18(24)6-5-7-20(16)29-22(30)28(2)26-27-29/h5-7,10-11,17H,4,8-9,12H2,1-3H3
ADSMJQGPAVYZPW-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1I)N1N=NN(C)C1=O)C1=C2C(F)CCC2=CC(OC)=C1
C22H23FIN5O3
null
null
1-{2-[({[1-(3-fluoro-6-methoxy-2,3-dihydro-1H-inden-4-yl)propylidene]amino}oxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H35N5O4/c1-32(2,3)41-30(40)18-22-14-17-29(39)37(27-11-7-4-8-24(22)27)20-28(38)33-19-21-12-15-23(16-13-21)34-31-35-25-9-5-6-10-26(25)36-31/h4-13,15-16,22H,14,17-20H2,1-3H3,(H,33,38)(H2,34,35,36)/t22-/m1/s1
ADSNLCBGSURNHE-JOCHJYFZSA-N
CC(C)(C)OC(=O)C[C@H]1CCC(=O)N(CC(=O)NCC2=CC=C(NC3=NC4=CC=CC=C4N3)C=C2)C2=CC=CC=C12
C32H35N5O4
null
null
tert-butyl 2-[(5R)-1-{[({4-[(1H-1,3-benzodiazol-2-yl)amino]phenyl}methyl)carbamoyl]methyl}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]acetate
null
null
null
InChI=1S/C25H26Cl3N3O3/c1-15(2)34-25(32)17-8-6-16(7-9-17)21-22(24(28)31-30-23(21)27)19-11-10-18(14-20(19)26)33-13-5-4-12-29-3/h6-11,14-15,29H,4-5,12-13H2,1-3H3
ADSNLHWBUOKCND-UHFFFAOYSA-N
CNCCCCOC1=CC(Cl)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1=CC=C(C=C1)C(=O)OC(C)C
C25H26Cl3N3O3
null
null
propan-2-yl 4-(3,6-dichloro-5-{2-chloro-4-[4-(methylamino)butoxy]phenyl}pyridazin-4-yl)benzoate
null
null
null
InChI=1S/C29H28F2N2O6S/c1-17(32-28(36)37-16-18-7-3-2-4-8-18)26(35)33-27-23(25(34)24-20(30)10-5-11-21(24)31)19-9-6-12-29(15-22(19)40-27)38-13-14-39-29/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3,(H,32,36)(H,33,35)/t17-/m0/s1
ADSOEZIPGSHWKW-KRWDZBQOSA-N
C[C@@H](C(=O)NC1=C(C2=C(S1)CC3(CCC2)OCCO3)C(=O)C4=C(C=CC=C4F)F)NC(=O)OCC5=CC=CC=C5
C29H28F2N2O6S
CC(C(=O)NC1=C(C2=C(S1)CC3(CCC2)OCCO3)C(=O)C4=C(C=CC=C4F)F)NC(=O)OCC5=CC=CC=C5
benzyl N-[(2S)-1-[[3'-(2,6-difluorobenzoyl)spiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydrocyclohepta[b]thiophene]-2'-yl]amino]-1-oxopropan-2-yl]carbamate
benzyl N-[(1S)-1-{[3-(2,6-difluorobenzoyl)-4,5,6,8-tetrahydrospiro[cyclohepta[b]thiophene-7,2'-[1,3]dioxolan]-2-yl]carbamoyl}ethyl]carbamate
null
null
null
InChI=1S/C29H27F6N5O3/c1-3-4-11-24(36-43-16-19-8-5-6-10-23(19)30)18-13-14-26(20(15-18)27(31)32)42-17-21-22(29(33,34)35)9-7-12-25(21)40-28(41)39(2)37-38-40/h5-10,12-15,27H,3-4,11,16-17H2,1-2H3
ADSONVBDDFAMDY-UHFFFAOYSA-N
CCCCC(=NOCC1=C(F)C=CC=C1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C29H27F6N5O3
CCCCC(=NOCC1=C(F)C=CC=C1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
null
1-(2-{[2-(difluoromethyl)-4-(1-{[(2-fluorophenyl)methoxy]imino}pentyl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H23ClN2O2/c1-13-10-19(17(21)12-18(13)22-20(24)23(2)3)25-16-9-8-14-6-4-5-7-15(14)11-16/h8-12H,4-7H2,1-3H3,(H,22,24)
ADSSPSCRVHHSON-UHFFFAOYSA-N
CN(C)C(=O)NC1=CC(Cl)=C(OC2=CC=C3CCCCC3=C2)C=C1C
C20H23ClN2O2
null
null
1-[5-chloro-2-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]-3,3-dimethylurea
null
null
null
InChI=1S/C23H28N2O4/c1-17(18-10-12-19(13-11-18)23(27)28)24-22(26)21-9-5-6-14-25(21)15-16-29-20-7-3-2-4-8-20/h2-4,7-8,10-13,17,21H,5-6,9,14-16H2,1H3,(H,24,26)(H,27,28)/t17-,21+/m0/s1
ADSVKUMNMQPBKC-LAUBAEHRSA-N
C[C@H](NC(=O)[C@H]1CCCCN1CCOC1=CC=CC=C1)C1=CC=C(C=C1)C(O)=O
C23H28N2O4
C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1
4-[(1S)-1-[[(2R)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
4-[(1S)-1-{[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]formamido}ethyl]benzoic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0002565","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003...
{"tw":1,"cn":2,"us":4}
null
InChI=1S/C22H23NO4S/c1-16-8-10-19(11-9-16)28(25,26)23-15-20(17-6-4-3-5-7-17)27-21-14-18(24)12-13-22(21,23)2/h3-13,20-21H,14-15H2,1-2H3/t20-,21-,22+/m0/s1
ADSZQLOXAYUWEE-XWIYYFDGSA-N
[H][C@]12CC(=O)C=C[C@@]1(C)N(C[C@H](O2)C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C22H23NO4S
null
null
(2R,4aR,8aS)-4a-methyl-4-(4-methylbenzenesulfonyl)-2-phenyl-3,4,4a,7,8,8a-hexahydro-2H-1,4-benzoxazin-7-one
null
null
null
InChI=1S/2C9H12O.2ClH.2Cl.2Ru/c2*1-8(7-10)9-5-3-2-4-6-9;;;;;;/h2*2-6,8,10H,7H2,1H3;2*1H;;;;/q;;;;2*-1;2*+2/p-2
ADTCWXLFMSGBLF-UHFFFAOYSA-L
[Ru++]1234567([Cl-])[Cl-][Ru++]89%10%11%12([Cl-])([Cl-]1)[CH]1=[CH]8[CH]9=[C]%10(C(C)CO)[CH]%11=[CH]%121.CC(CO)[C]21=[CH]3[CH]4=[CH]5[CH]6=[CH]71
C18H24Cl4O2Ru2
[Ru++]1234567([Cl-])[Cl-][Ru++]89%10%11%12([Cl-])([Cl-]1)[CH]1=[CH]8[CH]9=[C]%10(C(C)CO)[CH]%11=[CH]%121.CC(CO)[C]21=[CH]3[CH]4=[CH]5[CH]6=[CH]71
null
null
null
null
null
InChI=1S/C12H10BN/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H,13H2
ADTDWLOHUGFQDA-UHFFFAOYSA-N
BN1C2=CC=CC=C2C2=CC=CC=C12
C12H10BN
BN1C2=CC=CC=C2C3=CC=CC=C31
carbazol-9-ylborane
9-boranyl-9H-carbazole
{"alternativeparents":["CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"class":"CHEMONTID:0000211","directparent":"CHEMONTID:0000210","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C21H27Cl2NO4/c1-6-11-27-17-13-16(23)15(22)12-14(17)18(25)21(5)7-9-24(10-8-21)19(26)28-20(2,3)4/h6,12-13H,1,7-11H2,2-5H3
ADTFVOVWUNSAKU-UHFFFAOYSA-N
CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)C2=CC(=C(C=C2OCC=C)Cl)Cl
C21H27Cl2NO4
CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)C2=CC(=C(C=C2OCC=C)Cl)Cl
tert-butyl 4-(4,5-dichloro-2-prop-2-enoxybenzoyl)-4-methylpiperidine-1-carboxylate
tert-butyl 4-[4,5-dichloro-2-(prop-2-en-1-yloxy)benzoyl]-4-methylpiperidine-1-carboxylate
null
null
null
InChI=1S/C25H26N4O4S2/c1-2-8-20(23(30)27-35(32,33)18-13-19-9-4-3-5-10-19)24(31)28-14-16-29(17-15-28)25-26-21-11-6-7-12-22(21)34-25/h2-7,9-13,18,20H,1,8,14-17H2,(H,27,30)/b18-13+
ADTGIFBBFSVQEN-QGOAFFKASA-N
C=CCC(C(=O)NS(=O)(=O)/C=C/C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC4=CC=CC=C4S3
C25H26N4O4S2
C=CCC(C(=O)NS(=O)(=O)C=CC1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC4=CC=CC=C4S3
2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide
2-[(E)-4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-[(E)-2-phenylethenesulfonyl]pent-4-enamide
null
{"ep":3,"us":1}
null
InChI=1S/C13H15NO2/c1-3-10-12(13(15)16-4-2)9-7-5-6-8-11(9)14-10/h5-8,14H,3-4H2,1-2H3
ADTJIPTWXPOYFQ-UHFFFAOYSA-N
CCC1=C(C2=CC=CC=C2N1)C(=O)OCC
C13H15NO2
CCC1=C(C2=CC=CC=C2N1)C(=O)OCC
ethyl 2-ethyl-1H-indole-3-carboxylate
ethyl 2-ethyl-1H-indole-3-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002554","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Indolecarboxylic...
{"ep":1,"us":1}
null
InChI=1S/4C17H20N2.2CNS.Co/c4*1-3-19(4-2)17-9-7-15(8-10-17)5-6-16-11-13-18-14-12-16;2*2-1-3;/h4*5-14H,3-4H2,1-2H3;;;/q;;;;2*-1;+2
ADTKHIMPKIULHV-UHFFFAOYSA-N
CCN(CC)C1=CC=C(C=CC2=CC=[N](C=C2)[Co++]([N-]=C=S)([N-]=C=S)([N]2=CC=C(C=CC3=CC=C(C=C3)N(CC)CC)C=C2)([N]2=CC=C(C=CC3=CC=C(C=C3)N(CC)CC)C=C2)[N]2=CC=C(C=CC3=CC=C(C=C3)N(CC)CC)C=C2)C=C1
C70H80CoN10S2
null
null
null
null
null
null
InChI=1S/C21H20BrClFN5OS/c1-4-11(2)26-21(31)14-9-13(23)10-15(22)18(14)27-20(30)17-8-12(3)28-29(17)19-16(24)6-5-7-25-19/h5-11H,4H2,1-3H3,(H,26,31)(H,27,30)
ADTKWPQMUQPKCJ-UHFFFAOYSA-N
CCC(C)NC(=S)C1=C(NC(=O)C2=CC(C)=NN2C2=C(F)C=CC=N2)C(Br)=CC(Cl)=C1
C21H20BrClFN5OS
null
null
N-{2-bromo-6-[(butan-2-yl)carbamothioyl]-4-chlorophenyl}-1-(3-fluoropyridin-2-yl)-3-methyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C28H31N5O3/c1-21-27(23-10-6-3-7-11-23)28-29-24(22-8-4-2-5-9-22)20-25(33(28)30-21)32-15-13-31(14-16-32)17-19-36-18-12-26(34)35/h2-11,20H,12-19H2,1H3,(H,34,35)
ADTLDFPVQRMFNU-UHFFFAOYSA-N
CC1=NN2C(N=C(C=C2N2CCN(CCOCCC(O)=O)CC2)C2=CC=CC=C2)=C1C1=CC=CC=C1
C28H31N5O3
null
null
3-[2-(4-{2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethoxy]propanoic acid
null
null
null
InChI=1S/C17H17N3O4/c1-12-6-7-16(13(2)8-12)19(11-17(21)22)18-10-14-4-3-5-15(9-14)20(23)24/h3-10H,11H2,1-2H3,(H,21,22)
ADTMARRNVZSFIV-UHFFFAOYSA-N
CC1=CC(C)=C(C=C1)N(CC(O)=O)N=CC1=CC(=CC=C1)[N](=O)=O
C17H17N3O4
null
null
2-[1-(2,4-dimethylphenyl)-2-[(3-nitrophenyl)methylidene]hydrazin-1-yl]acetic acid
null
null
null
InChI=1S/C121H139N50O60P9/c1-201-49-12-8-47(9-13-49)121(46-6-4-3-5-7-46,48-10-14-50(202-2)15-11-48)203-16-52-82(73(174)112(214-52)163-37-153-62-92(123)133-27-143-102(62)163)223-233(185,186)205-18-54-84(75(176)114(216-54)165-39-155-64-94(125)135-29-145-104(64)165)225-235(189,190)207-20-56-86(77(178)116(218-56)167-41-157...
ADTNCXRTZRLDAQ-XCOKKUGNSA-N
[H][C@]1(O[C@H](CO[P](O)(=O)O[C@@H]2[C@@H](CO[P](O)(=O)O[C@@H]3[C@@H](CO[P](O)(=O)O[C@@H]4[C@@H](CO[P](O)(=O)O[C@@H]5[C@@H](CO[P](O)(=O)O[C@@H]6[C@@H](CO[P](O)(=O)O[C@@H]7[C@@H](CO[P](O)(=O)O[C@@H]8[C@@H](CO[P](O)(=O)O[C@@H]9[C@@H](CO[P](O)(=O)O[C@@H]%10[C@@H](COC(C%11=CC=CC=C%11)(C%11=CC=C(OC)C=C%11)C%11=CC=C(OC)C=C%1...
C121H139N50O60P9
null
null
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...
null
null
null
InChI=1S/C31H46N10O11S/c32-18(3-1-9-35-31(33)34)26(48)36-13-23(43)38-20(12-24(44)45)30(52)41-10-2-4-22(41)29(51)39-19(11-16-5-7-17(42)8-6-16)28(50)40-21(15-53)27(49)37-14-25(46)47/h5-8,18-22,42,53H,1-4,9-15,32H2,(H,36,48)(H,37,49)(H,38,43)(H,39,51)(H,40,50)(H,44,45)(H,46,47)(H4,33,34,35)/t18-,19-,20-,21-,22-/m0/s1
ADTYKEDMDGAFSJ-YFNVTMOMSA-N
N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
C31H46N10O11S
null
null
(3S)-3-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-[(2S)-2-{[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
null
null
null
InChI=1S/C20H16F3N5O4S/c1-3-33(30,31)18-10-13(20(21,22)23)8-9-17(18)27-12(2)14(11-24-27)19(29)32-28-16-7-5-4-6-15(16)25-26-28/h4-11H,3H2,1-2H3
ADUDCBSGNIJQMH-UHFFFAOYSA-N
CCS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)N2C(=C(C=N2)C(=O)ON3C4=CC=CC=C4N=N3)C
C20H16F3N5O4S
CCS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)N2C(=C(C=N2)C(=O)ON3C4=CC=CC=C4N=N3)C
benzotriazol-1-yl 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
1H-1,2,3-benzotriazol-1-yl 1-[2-(ethanesulfonyl)-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C21H26ClNO3/c1-2-14-23(15-13-22)16-17-26-20(24)21(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,25H,2,13-17H2,1H3
ADUIJCCNUGTGDH-UHFFFAOYSA-N
CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl
C21H26ClNO3
CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl
2-[2-chloroethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
2-[(2-chloroethyl)(propyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
{"alternativeParents":["CHEMONTID:0001670","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073","CHEMONTID:0001026"],"directParent":"CHEMONTID:0000369","intermediateNodes":[...
null
null
InChI=1S/C45H25N3O/c1-2-11-26(12-3-1)43-46-44(34-20-9-18-32-36-24-29-15-6-7-16-30(29)31-17-8-19-33(40(32)34)41(31)36)48-45(47-43)35-21-10-22-38-42(35)37-23-27-13-4-5-14-28(27)25-39(37)49-38/h1-25H
ADUNHHMYLWZRRR-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=CC3=CC=CC=C3C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=C3C2=CC=CC3=C2C=CC=CC2=C1
C45H25N3O
O1C2=CC=CC(=C2C2=CC3=CC=CC=C3C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=C3C2=CC=CC3=C2C=CC=CC2=C1
null
2-{benzo[b]fluoranthen-4-yl}-4-{17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-12-yl}-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C19H20N4O4S/c1-20-22-8-4-9-23-18(15-7-3-10-28-15)21-11-12(19(23)27)17(26)16-13(24)5-2-6-14(16)25/h3,7-8,10-11,20,24H,2,4-6,9H2,1H3
ADUNKYYXINNKIY-UHFFFAOYSA-N
CNN=CCCN1C(=O)C(=CN=C1C1=CC=CS1)C(=O)C1=C(O)CCCC1=O
C19H20N4O4S
null
null
5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-[3-(2-methylhydrazin-1-ylidene)propyl]-2-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C42H42P4.3CO.Br.Mn/c1-7-19-37(20-8-1)43(33-35-45(39-23-11-3-12-24-39)40-25-13-4-14-26-40)31-32-44(38-21-9-2-10-22-38)34-36-46(41-27-15-5-16-28-41)42-29-17-6-18-30-42;3*1-2;;/h1-30H,31-36H2;;;;;/q;;;;-1;+1
ADURSMKTLMBKIT-UHFFFAOYSA-N
[Br-][Mn+]1(C#[O])(C#[O])(C#[O])[P](CCP(C2=CC=CC=C2)C2=CC=CC=C2)(CC[P]1(CCP(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 |c:14,16,21,23,35,37,42,44,49,51,56,58,t:12,19,33,40,47,54,(9.11,9.95,;9.11,7.12,;11.9,6.62,;13.32,6.62,;11.28,8.94,;12.7,8.94,;10.3,9.69,;11.53,10.4,;8.51,5.4,;9.74,4.69,;10.97,5.4,;12.53,4.5,;13...
C45H42BrMnO3P4
null
null
null
null
null
null
InChI=1S/C20H23Cl2N3O5/c1-2-20(11-16(24-30-20)13-8-14(21)10-15(22)9-13)17(26)23-19(4-7-28-12-19)18(27)25-5-3-6-29-25/h8-10H,2-7,11-12H2,1H3,(H,23,26)
ADUVSZMILVUUOI-UHFFFAOYSA-N
CCC1(CC(=NO1)C1=CC(Cl)=CC(Cl)=C1)C(=O)NC1(CCOC1)C(=O)N1CCCO1
C20H23Cl2N3O5
null
null
3-(3,5-dichlorophenyl)-5-ethyl-N-[3-(1,2-oxazolidine-2-carbonyl)oxolan-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C23H25N5O4/c1-27(2)14-18(23(29)30-5)17-10-6-7-11-19(17)31-20(15-28(3)4)22-25-21(26-32-22)16-9-8-12-24-13-16/h6-15H,1-5H3/b18-14+,20-15-
ADUWEJPUFHXMNT-NAAIVWGJSA-N
COC(=O)C(=C\N(C)C)\C1=C(O\C(=C/N(C)C)C2=NC(=NO2)C2=CN=CC=C2)C=CC=C1
C23H25N5O4
COC(=O)C(=CN(C)C)C1=C(OC(=CN(C)C)C2=NC(=NO2)C2=CN=CC=C2)C=CC=C1
methyl (E)-3-(dimethylamino)-2-[2-[(Z)-2-(dimethylamino)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethenoxy]phenyl]prop-2-enoate
methyl (2E)-3-(dimethylamino)-2-(2-{[(Z)-2-(dimethylamino)-1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]oxy}phenyl)prop-2-enoate
null
null
null
InChI=1S/C25H30N6O3/c1-3-4-7-22-29-23-24(31(22)11-12-33-13-14-34-30-17(2)32)20-9-8-18(15-21(20)28-25(23)26)19-6-5-10-27-16-19/h5-6,8-10,15-16H,3-4,7,11-14H2,1-2H3,(H2,26,28)(H,30,32)
ADUWMGWAEYMVQI-UHFFFAOYSA-N
CCCCC1=NC2=C(N1CCOCCONC(C)=O)C1=CC=C(C=C1N=C2N)C1=CN=CC=C1
C25H30N6O3
null
null
N-(2-{2-[4-amino-2-butyl-7-(pyridin-3-yl)-1H-imidazo[4,5-c]quinolin-1-yl]ethoxy}ethoxy)acetamide
null
null
null
InChI=1S/C89H137N25O33/c1-41(2)36-59(111-82(139)57(25-32-69(124)125)108-87(144)61(39-68(98)123)110-75(132)49(92)37-45-12-16-47(116)17-13-45)86(143)107-55(23-30-66(96)121)81(138)113-62(40-71(128)129)85(142)100-43(4)74(131)102-53(21-28-64(94)119)80(137)112-60(38-46-14-18-48(117)19-15-46)84(141)99-42(3)73(130)101-52(20-27...
ADVBTCXJJSIYAW-ALJVJRFESA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C...
C89H137N25O33
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]propanamido]-4-car...
null
null
null
InChI=1S/C18H11Br2FN2O2/c1-2-25-18(24)8-13(12-4-6-17(20)23-10-12)14(9-22)11-3-5-15(19)16(21)7-11/h1,3-7,10,13-14H,8H2/t13-,14+/m0/s1
ADVDDTZFUMBAFD-DUXBJXIBSA-N
FC1=C(Br)C=CC(=C1)[C@@H](C#N)[C@@H](CC(=O)OC#C)C1=CN=C(Br)C=C1
C18H11Br2FN2O2
null
null
ethynyl (3R,4S)-4-(4-bromo-3-fluorophenyl)-3-(6-bromopyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C18H17BrN2O/c1-2-9-21-17(12-5-6-12)16-4-3-10-20(16)15-8-7-13(19)11-14(15)18(21)22/h2-4,7-8,10-12,17H,1,5-6,9H2
ADVITPLKKSUUDS-UHFFFAOYSA-N
BrC1=CC=C2N3C=CC=C3C(C3CC3)N(CC=C)C(=O)C2=C1
C18H17BrN2O
null
null
12-bromo-7-cyclopropyl-8-(prop-2-en-1-yl)-2,8-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-9-one
null
null
null
InChI=1S/C90H86N6O10/c1-13-93(14-2)89(101)71(43-59-41-57-21-17-19-23-69(57)91-59)95-85(97)65-45-73(103-61-33-25-53(26-34-61)49(5)6)79-81-75(105-63-37-29-55(30-38-63)51(9)10)47-67-78-68(88(100)96(87(67)99)72(90(102)94(15-3)16-4)44-60-42-58-22-18-20-24-70(58)92-60)48-76(106-64-39-31-56(32-40-64)52(11)12)82(84(78)81)80-74...
ADVKXVRSBPHDAS-UHFFFAOYSA-N
CCN(CC)C(=O)C(CC1=CC2=CC=CC=C2N1)N3C(=O)C4=CC(=C5C6=C(C=C7C8=C6C(=C(C=C8C(=O)N(C7=O)C(CC9=CC1=CC=CC=C1N9)C(=O)N(CC)CC)OC1=CC=C(C=C1)C(C)C)C1=C(C=C(C4=C51)C3=O)OC1=CC=C(C=C1)C(C)C)OC1=CC=C(C=C1)C(C)C)OC1=CC=C(C=C1)C(C)C
C90H86N6O10
CCN(CC)C(=O)C(CC1=CC2=CC=CC=C2N1)N3C(=O)C4=CC(=C5C6=C(C=C7C8=C6C(=C(C=C8C(=O)N(C7=O)C(CC9=CC1=CC=CC=C1N9)C(=O)N(CC)CC)OC1=CC=C(C=C1)C(C)C)C1=C(C=C(C4=C51)C3=O)OC1=CC=C(C=C1)C(C)C)OC1=CC=C(C=C1)C(C)C)OC1=CC=C(C=C1)C(C)C
2-[18-[1-(diethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-diethyl-3-(1H-indol-2-yl)propanamide
2-{18-[1-(diethylcarbamoyl)-2-(1H-indol-2-yl)ethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(propan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl}-N,N-diethyl-3-(1H-indol-2-yl)propanamide
null
null
null
InChI=1S/C7H10N2O/c1-6(10)9-7(5-8)3-2-4-7/h2-4H2,1H3,(H,9,10)
ADVOAIQUCPZXLB-UHFFFAOYSA-N
CC(=O)NC1(CCC1)C#N
C7H10N2O
CC(=O)NC1(CCC1)C#N
N-(1-cyanocyclobutyl)acetamide
N-(1-cyanocyclobutyl)acetamide
null
{"jp":1,"wo":2,"cn":2,"ep":1,"us":1}
null
InChI=1S/C37H51NO4/c1-4-18-36(40)20-16-31-29-15-19-35(39)25-37(41-22-23-42-37)21-17-32(35)33(29)30(24-34(31,36)3)26-11-13-28(14-12-26)38(5-2)27-9-7-6-8-10-27/h11-14,27,29-31,39-40H,5-10,15-17,19-25H2,1-3H3/t29-,30+,31-,34-,35+,36-/m0/s1
ADVOUJLGHNTUBM-JHAZNJMQSA-N
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(CC)C1CCCCC1)C1=C3CCC4(C[C@]3(O)CC[C@@]21[H])OCCO4
C37H51NO4
[H]C12CCC(O)(C#CC)C1(C)CC(C1=CC=C(C=C1)N(CC)C1CCCCC1)C1=C3CCC4(CC3(O)CCC21[H])OCCO4
null
(1S,3aS,3bS,5aR,10R,11aS)-10-{4-[cyclohexyl(ethyl)amino]phenyl}-11a-methyl-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-7,2'-[1,3]dioxolane]-1,5a-diol
null
null
null
InChI=1S/C31H47NO2/c1-6-9-10-11-12-13-14-15-16-17-18-19-30-25(4)31(28(7-2)29(8-3)32-30)34-24-26-20-22-27(33-5)23-21-26/h18-23H,6-17,24H2,1-5H3
ADVWQMWNRTZCRS-UHFFFAOYSA-N
CCCCCCCCCCCC=CC1=NC(CC)=C(CC)C(OCC2=CC=C(OC)C=C2)=C1C
C31H47NO2
null
null
2,3-diethyl-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-(tridec-1-en-1-yl)pyridine
null
null
null
InChI=1S/C15H20Cl2O3/c1-15(2,3)14-19-8-12(9-20-14)18-7-10-4-5-11(16)6-13(10)17/h4-6,12,14H,7-9H2,1-3H3
ADVWVTBROYDOIR-UHFFFAOYSA-N
CC(C)(C)C1OCC(CO1)OCC1=C(Cl)C=C(Cl)C=C1
C15H20Cl2O3
null
null
2-tert-butyl-5-[(2,4-dichlorophenyl)methoxy]-1,3-dioxane
null
null
null
InChI=1S/C99H65N5/c1-6-24-66(25-7-1)68-42-48-75(49-43-68)102-91-60-54-77(62-85(91)97-81-36-18-16-28-70(81)46-58-95(97)102)100(72-30-10-3-11-31-72)79-52-56-83-84-57-53-80(65-90(84)99(89(83)64-79)87-38-20-22-40-93(87)104(74-34-14-5-15-35-74)94-41-23-21-39-88(94)99)101(73-32-12-4-13-33-73)78-55-61-92-86(63-78)98-82-37-19-...
ADVYEDXVXGRDPD-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)N(C5=CC=CC=C5)C6=CC7=C(C=C6)C8=C(C79C1=CC=CC=C1N(C1=CC=CC=C91)C1=CC=CC=C1)C=C(C=C8)N(C1=CC=CC=C1)C1=CC2=C(C=C1)N(C1=C2C2=CC=CC=C2C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C3C=CC2=CC=CC=C21
C99H65N5
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)N(C5=CC=CC=C5)C6=CC7=C(C=C6)C8=C(C79C1=CC=CC=C1N(C1=CC=CC=C91)C1=CC=CC=C1)C=C(C=C8)N(C1=CC=CC=C1)C1=CC2=C(C=C1)N(C1=C2C2=CC=CC=C2C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C3C=CC2=CC=CC=C21
2-N',7-N',10-triphenyl-2-N',7-N'-bis[7-(4-phenylphenyl)benzo[c]carbazol-10-yl]spiro[acridine-9,9'-fluorene]-2',7'-diamine
N2',N7'-bis(7-{[1,1'-biphenyl]-4-yl}-7H-benzo[c]carbazol-10-yl)-N2',N7',10-triphenyl-10H-spiro[acridine-9,9'-fluorene]-2',7'-diamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002457","CHEMONTID:0000274","CHEMONTID:0000020","CHEMONTID:0000210","CHEMONTID:0000041","CHEMONTID:0002334","CHEMONTID:0000023","CHEMONTID:0002497","CHEMONTID:0000284","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Phenylquinoline"...
{"us":2}
null
InChI=1S/C29H32F2N4O/c30-26-9-8-25(18-27(26)31)33-28(36)34-29(19-22-5-1-2-6-23(22)20-29)12-16-35-14-10-21(11-15-35)17-24-7-3-4-13-32-24/h1-9,13,18,21H,10-12,14-17,19-20H2,(H2,33,34,36)
ADVYFSKIFBAGBS-UHFFFAOYSA-N
FC1=C(F)C=C(NC(=O)NC2(CCN3CCC(CC4=CC=CC=N4)CC3)CC3=CC=CC=C3C2)C=C1
C29H32F2N4O
null
null
1-(3,4-difluorophenyl)-3-[2-(2-{4-[(pyridin-2-yl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]urea
null
null
null
InChI=1S/C25H34N6O3/c1-16(2)11-30-14-21-22(15-30)28-24(31-12-19-7-8-20(13-31)34-19)29-23(21)17-3-5-18(6-4-17)27-25(33)26-9-10-32/h3-6,16,19-20,32H,7-15H2,1-2H3,(H2,26,27,33)
ADVYLWVPIUXODG-UHFFFAOYSA-N
CC(C)CN1CC2=C(C1)N=C(N=C2C3=CC=C(C=C3)NC(=O)NCCO)N4CC5CCC(C4)O5
C25H34N6O3
CC(C)CN1CC2=C(C1)N=C(N=C2C3=CC=C(C=C3)NC(=O)NCCO)N4CC5CCC(C4)O5
1-(2-hydroxyethyl)-3-[4-[6-(2-methylpropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
3-(2-hydroxyethyl)-1-{4-[6-(2-methylpropyl)-2-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl}urea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0000307","CHEMONTID:0000392","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0002460","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:000394...
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C23H23ClN2O4/c1-14-19(23(28)29-2)9-17(12-26-14)21(11-25)20(16-5-7-18(24)8-6-16)10-22(27)30-13-15-3-4-15/h5-9,12,15,20-21H,3-4,10,13H2,1-2H3/t20-,21-/m1/s1
ADVZGBZZWJFVGI-NHCUHLMSSA-N
COC(=O)C1=CC(=CN=C1C)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC=C(Cl)C=C1
C23H23ClN2O4
null
null
methyl 5-[(1S,2S)-2-(4-chlorophenyl)-1-cyano-4-(cyclopropylmethoxy)-4-oxobutyl]-2-methylpyridine-3-carboxylate
null
null
null
InChI=1S/C27H28ClF8NS2/c1-3-4-5-6-7-9-18(2)39-24(37-20-12-13-22(28)23(29)17-20)14-15-38-21-11-8-10-19(16-21)25(30,26(31,32)33)27(34,35)36/h8,10-18H,3-7,9H2,1-2H3/b15-14+,37-24?
ADWCBFXPALFMAU-WQNIMVMTSA-N
CCCCCCCC(C)SC(\C=C\SC1=CC=CC(=C1)C(F)(C(F)(F)F)C(F)(F)F)=NC1=CC(F)=C(Cl)C=C1
C27H28ClF8NS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-3-{[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanyl}-1-(nonan-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C30H42N10O12/c1-13(36-29(50)21(12-42)40-28(49)19(7-22(32)43)38-26(47)16(31)11-41)25(46)35-10-24(45)37-18(27(48)39-20(30(51)52)8-23(33)44)6-14-9-34-17-5-3-2-4-15(14)17/h2-5,9,13,16,18-21,34,41-42H,6-8,10-12,31H2,1H3,(H2,32,43)(H2,33,44)(H,35,46)(H,36,50)(H,37,45)(H,38,47)(H,39,48)(H,40,49)(H,51,52)/t13-,16-,18-...
ADWCEZYMMMUIBO-YHGCDCBASA-N
C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(N)=O)C(O)=O
C30H42N10O12
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C20H19N7O2/c1-28-16-9-8-14(10-17(16)29-2)24-20-25-19(21)27(26-20)18-11-15(22-12-23-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H3,21,24,25,26)
ADWFQTSKJNZOAM-UHFFFAOYSA-N
COC1=C(OC)C=C(NC2=NN(C(N)=N2)C2=NC=NC(=C2)C2=CC=CC=C2)C=C1
C20H19N7O2
COC1=C(C=C(C=C1)NC2=NN(C(=N2)N)C3=NC=NC(=C3)C4=CC=CC=C4)OC
3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
N3-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"substituents":["4-phenylpyrimidine","O-dimethoxybenz...
{"ep":1,"us":3}
null
InChI=1S/C28H31N5O3S/c1-16(2)20-6-5-7-23(33-28(34)32(3)30-31-33)22(20)15-36-24-13-12-19(14-21(24)17-8-9-17)25-26(18-10-11-18)37-27(29-25)35-4/h5-7,12-14,16-18H,8-11,15H2,1-4H3
ADWITZXISOFFAG-UHFFFAOYSA-N
COC1=NC(=C(S1)C1CC1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1
C28H31N5O3S
COC1=NC(=C(S1)C1CC1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1
null
1-(2-{[2-cyclopropyl-4-(5-cyclopropyl-2-methoxy-1,3-thiazol-4-yl)phenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,13-14,16-18H,8H2
ADWIXZZTPJDSNB-UHFFFAOYSA-N
OC1CC(OC2=CC(O)=CC=C12)C1=CC=C(O)C=C1
C15H14O4
C1C(C2=C(C=C(C=C2)O)OC1C3=CC=C(C=C3)O)O
2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol
2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol
{"alternativeparents":["CHEMONTID:0002993","CHEMONTID:0002988","CHEMONTID:0002989","CHEMONTID:0003410","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0004150"],"class":"CHEMONTID:0000334","directparent":"CHEMONTID:0003013","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16-,20+/m0/s1
ADWJBSWPWOPVMW-DKICVRJWSA-N
C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@@H](C)CO
C23H33N5O4
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)OC1CN(C)C)C(C)CO
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
{"alternativeParents":["CHEMONTID:0004207","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C17H16O4S/c1-14(18)21-17(13-12-15-8-4-2-5-9-15)22(19,20)16-10-6-3-7-11-16/h2-13,17H,1H3/b13-12+/t17-/m0/s1
ADWJLTMCESKDOH-UJGDBWEASA-N
CC(=O)O[C@H](\C=C\C1=CC=CC=C1)[S](=O)(=O)C1=CC=CC=C1
C17H16O4S
CC(=O)OC(C=CC1=CC=CC=C1)S(=O)(=O)C1=CC=CC=C1
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
(1S,2E)-1-(benzenesulfonyl)-3-phenylprop-2-en-1-yl acetate
null
null
null
InChI=1S/C16H16Br2ClN3O5S/c1-3-8-22-16(24)11(13(14(19)21-22)27-28(25,26)4-2)15(23)20-12-9(17)6-5-7-10(12)18/h5-7H,3-4,8H2,1-2H3,(H,20,23)
ADWKAQJKKDDHHZ-UHFFFAOYSA-N
CCCN1N=C(Cl)C(O[S](=O)(=O)CC)=C(C(=O)NC2=C(Br)C=CC=C2Br)C1=O
C16H16Br2ClN3O5S
null
null
3-chloro-5-[(2,6-dibromophenyl)carbamoyl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl ethane-1-sulfonate
null
null
null
InChI=1S/C34H52O6/c1-9-26(36)40-19-31(5)24-13-14-33(7)25(30(24,4)18-23(35)28(31)37)11-10-22-27-21(3)20(2)12-15-34(27,29(38)39-8)17-16-32(22,33)6/h10,20-21,24-25,27-28,37H,9,11-19H2,1-8H3/t20-,21+,24-,25-,27+,28+,30+,31+,32-,33-,34+/m1/s1
ADWMERLRUPBITC-RAMDJDGXSA-N
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)OC)[C@@]1(C)CC(=O)[C@H](O)[C@@]2(C)COC(=O)CC
C34H52O6
[H]C12CCC3(C)C([H])(CC=C4C5([H])C(C)C(C)CCC5(CCC34C)C(=O)OC)C1(C)CC(=O)C(O)C2(C)COC(=O)CC
null
methyl (1S,2R,4aS,6aS,6bR,8aR,9R,10R,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-11-oxo-9-[(propanoyloxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
null
null
null
InChI=1S/C8H7NOS/c1-6-3-5-11-8(6)7(10)2-4-9/h3,5H,2H2,1H3
ADWQCCUVFYGEJW-UHFFFAOYSA-N
CC1=C(SC=C1)C(=O)CC#N
C8H7NOS
CC1=C(SC=C1)C(=O)CC#N
3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
{"alternativeparents":["CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0003671","intermediatenodes":["CHEMONTID:0000118","CHEMONTID:0003670"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromono...
null
null
InChI=1S/C11H9Cl3N2O2S2.BrH/c12-5-1-6(13)10(7(14)2-5)16-8-3-20(17,18)4-9(8)19-11(16)15;/h1-2,8-9,15H,3-4H2;1H/t8-,9+;/m1./s1
ADWTVUUPGHESDM-RJUBDTSPSA-N
Br.[H][C@]12C[S](=O)(=O)C[C@@]1([H])N(C(=N)S2)C1=C(Cl)C=C(Cl)C=C1Cl
C11H10BrCl3N2O2S2
null
null
(3aR,6aR)-2-imino-3-(2,4,6-trichlorophenyl)-hexahydro-5λ⁶-thieno[3,4-d][1,3]thiazole-5,5-dione hydrobromide
null
null
null
InChI=1S/C15H11BrFN3O3/c16-9-6-19-14(20-7-9)23-12-3-2-11(17)10-8-22-15(21,13(10)12)4-1-5-18/h2-3,6-7,21H,1,4,8H2
ADWZEONMVASTPV-UHFFFAOYSA-N
OC1(CCC#N)OCC2=C(F)C=CC(OC3=NC=C(Br)C=N3)=C12
C15H11BrFN3O3
null
null
3-{7-[(5-bromopyrimidin-2-yl)oxy]-4-fluoro-1-hydroxy-1,3-dihydro-2-benzofuran-1-yl}propanenitrile
null
null
null
InChI=1S/C18H14BrCl2N5O2.C12H22O/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16;1-2-3-4-5-6-7-8-9-10-11-12-13/h3-8H,1-2H3,(H,22,27)(H,24,28);2-5,13H,6-12H2,1H3/b;3-2+,5-4+
ADWZXMIIIMFXPB-PLKIVWSFSA-N
C\C=C\C=C\CCCCCCCO.CNC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(Cl)=C1
C30H36BrCl2N5O3
null
null
(8E,10E)-dodeca-8,10-dien-1-ol; 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C18H19NO3/c1-21-15-8-7-13(11-16(15)22-2)18(20)17-14-6-4-3-5-12(14)9-10-19-17/h7-11H,3-6H2,1-2H3
ADXAWCMCBGSKBW-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C(=O)C1=C2CCCCC2=CC=N1
C18H19NO3
null
null
1-(3,4-dimethoxybenzoyl)-5,6,7,8-tetrahydroisoquinoline
null
{"gb":1}
null
InChI=1S/C20H14Cl3N3O2S/c1-2-11-4-3-5-25-17(11)26(10-15-9-24-20(23)29-15)19(28)16(18(25)27)12-6-13(21)8-14(22)7-12/h3-9H,2,10H2,1H3
ADXCMOZWQGDOSO-UHFFFAOYSA-N
CCC1=CC=CN2C(=O)[C-](C3=CC(Cl)=CC(Cl)=C3)C(=O)[N+](CC3=CN=C(Cl)S3)=C12
C20H14Cl3N3O2S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-9-ethyl-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C30H26Cl2F5N3O5/c1-28(2,3)44-27(43)40(15-25(41)38-14-24(33)34)26(42)22-9-8-21(19-6-4-5-7-20(19)22)23-13-29(45-39-23,30(35,36)37)16-10-17(31)12-18(32)11-16/h4-12,24H,13-15H2,1-3H3,(H,38,41)
ADXDPGVHKHGSFA-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CC(=O)NCC(F)F)C(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Cl)=CC(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2
C30H26Cl2F5N3O5
CC(C)(C)OC(=O)N(CC(=O)NCC(F)F)C(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Cl)=CC(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2
null
tert-butyl N-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carbonyl}-N-{[(2,2-difluoroethyl)carbamoyl]methyl}carbamate
null
null
null
InChI=1S/C16H21ClN2/c17-15-3-1-2-14(10-15)12-19-8-6-13(7-9-19)11-18-16-4-5-16/h1-3,10-11,13,16H,4-9,12H2
ADXDZDCUUPHPHT-UHFFFAOYSA-N
ClC1=CC=CC(CN2CCC(CC2)C=NC2CC2)=C1
C16H21ClN2
null
null
1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-cyclopropylmethanimine
null
null
null
InChI=1S/C20H15BrF3N3O4/c1-9(2)19(29)31-17-13(7-25)26-27(3)18(28)16(17)15-11-5-4-10(20(22,23)24)6-14(11)30-8-12(15)21/h4-6,9H,8H2,1-3H3
ADXFGNUCRBCAJX-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1C#N)C1=C(Br)COC2=CC(=CC=C12)C(F)(F)F
C20H15BrF3N3O4
null
null
5-[3-bromo-7-(trifluoromethyl)-2H-chromen-4-yl]-3-cyano-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C23H20N4O/c1-3-19-10-12-21(28-23-25-13-16(2)14-26-23)22(27-19)20-11-9-18(15-24-20)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3
ADXFSJARRNPXMM-UHFFFAOYSA-N
CCC1=NC(=C(OC2=NC=C(C)C=N2)C=C1)C1=CC=C(C=N1)C1=CC=CC=C1
C23H20N4O
CCC1=NC(=C(OC2=NC=C(C)C=N2)C=C1)C1=CC=C(C=N1)C1=CC=CC=C1
null
6-ethyl-3-[(5-methylpyrimidin-2-yl)oxy]-5'-phenyl-2,2'-bipyridine
null
null
null
InChI=1S/C21H15BrClNO3S/c22-21-16-10-4-6-12-18(16)24(28(25,26)15-8-2-1-3-9-15)19(21)14-27-20-13-7-5-11-17(20)23/h1-13H,14H2
ADXFXGXCUAXNBB-UHFFFAOYSA-N
ClC1=C(OCC2=C(Br)C3=CC=CC=C3N2[S](=O)(=O)C2=CC=CC=C2)C=CC=C1
C21H15BrClNO3S
null
null
1-(benzenesulfonyl)-3-bromo-2-[(2-chlorophenoxy)methyl]-1H-indole
null
null
null
InChI=1S/2C4H6N2.Co.H2O4S.4H2O/c2*1-4-5-2-3-6-4;;1-5(2,3)4;;;;/h2*2-3,5H,1H3;;(H2,1,2,3,4);4*1H2/q;;+2;;;;;/p-2
ADXGVPPFQZXYFW-UHFFFAOYSA-L
[O-][S]([O-])(=O)=O.CC1=[N](C=CN1)[Co++]([OH2])([OH2])([OH2])([OH2])[N]1=C(C)NC=C1
C8H20CoN4O8S
null
null
null
null
null
null
InChI=1S/C4H3ClINOS/c1-8-3-2(5)9-4(6)7-3/h1H3
ADXJNDVTASDTEB-UHFFFAOYSA-N
COC1=C(SC(=N1)I)Cl
C4H3ClINOS
COC1=C(SC(=N1)I)Cl
5-chloro-2-iodo-4-methoxy-1,3-thiazole
5-chloro-2-iodo-4-methoxy-1,3-thiazole
null
null
null
InChI=1S/C11H10N4O/c1-7-8(2)14-9-5-3-4-6-10(9)15(16)13-11(14)12-7/h3-6H,1-2H3
ADXLQJJPWTXLNE-UHFFFAOYSA-N
CC1=C(C)N2C(=N1)N=[N](=O)C1=CC=CC=C21
C11H10N4O
null
null
3,4-dimethyl-2,5,7,8λ⁵-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,7,9,11-hexaen-8-one
null
null
null