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chemical-structure

Dataset card Data Studio Files
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 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/C33H35IO8/c1-24(35)41-32-33(34,19-18-29(36)37-2)31(40-22-27-16-10-5-11-17-27)30(39-21-26-14-8-4-9-15-26)28(42-32)23-38-20-25-12-6-3-7-13-25/h3-19,28,30-32H,20-23H2,1-2H3/b19-18+/t28-,30-,31+,32-,33-/m1/s1
AZEAHPQENMESBW-FCMSDAGWSA-N
COC(=O)\C=C\[C@]1(I)[C@H](OC(C)=O)O[C@H](COCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1
C33H35IO8
null
null
methyl (2E)-3-[(2S,3R,4S,5R,6R)-2-(acetyloxy)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-3-iodooxan-3-yl]prop-2-enoate
null
null
null
InChI=1S/C45H47NO8/c1-44(2,3)53-36-21-15-14-20-35(36)46-39(40(46)43(48)54-45(4,5)6)32-22-24-34(25-23-32)52-38-27-33(42(47)49-7)26-37(50-28-30-16-10-8-11-17-30)41(38)51-29-31-18-12-9-13-19-31/h8-27,39-40H,28-29H2,1-7H3/t39-,40-,46?/m0/s1
AZEAPNONOINUPK-VFKUWLHBSA-N
COC(=O)C1=CC(OC2=CC=C(C=C2)[C@H]2[C@H](N2C2=C(OC(C)(C)C)C=CC=C2)C(=O)OC(C)(C)C)=C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)=C1
C45H47NO8
null
null
tert-butyl (2S,3S)-3-{4-[2,3-bis(benzyloxy)-5-(methoxycarbonyl)phenoxy]phenyl}-1-[2-(tert-butoxy)phenyl]aziridine-2-carboxylate
null
null
null
InChI=1S/C133H209N39O44S8/c1-58(2)37-77(149-95(185)47-144-108(191)75(40-90(135)180)151-110(193)73(25-19-33-140-132(138)139)150-126(209)104(64(11)176)166-117(200)84(56-222)156-124(207)101(61(7)8)163-121(204)87-28-22-35-169(87)130(213)78(39-67-42-141-72-24-18-17-23-70(67)72)153-113(196)79(50-173)154-115(198)82(54-220)158...
AZEFHUHNDJJXBI-IUBIMYBYSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(O)=O)...
C133H209N39O44S8
null
null
(4S)-4-{2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-sulfanyl...
null
null
null
InChI=1S/C19H21ClN4O4/c1-13-3-4-16(26-6-5-18-21-11-15(20)12-22-18)9-14(13)10-17(23-25-2)19-24-28-8-7-27-19/h3-4,9,11-12H,5-8,10H2,1-2H3/b23-17+
AZENEAZVWVLINS-HAVVHWLPSA-N
CO\N=C(/CC1=CC(OCCC2=NC=C(Cl)C=N2)=CC=C1C)C1=NOCCO1
C19H21ClN4O4
null
null
(E)-(2-{5-[2-(5-chloropyrimidin-2-yl)ethoxy]-2-methylphenyl}-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene)(methoxy)amine
null
null
null
InChI=1S/C32H31Cl2NO4S/c1-20(2)38-31(36)30(32(37)39-21(3)4)29(40-24-13-9-6-10-14-24)18-26(25-16-15-23(33)17-28(25)34)27(19-35)22-11-7-5-8-12-22/h5-17,20-21,26-27H,18H2,1-4H3/t26-,27+/m1/s1
AZEQIXYGRLRDPO-SXOMAYOGSA-N
CC(C)OC(=O)C(C(=O)OC(C)C)=C(C[C@@H]([C@@H](C#N)C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1)SC1=CC=CC=C1
C32H31Cl2NO4S
null
null
1,3-bis(propan-2-yl) 2-[(3S,4R)-4-cyano-3-(2,4-dichlorophenyl)-4-phenyl-1-(phenylsulfanyl)butylidene]propanedioate
null
null
null
InChI=1S/C26H26F3NO3/c1-4-13-9-12(3)10-14(5-2)18(13)20-23(31)19-17-11-15(25(33-17)21(19)24(20)32)22-16(26(27,28)29)7-6-8-30-22/h6-10,15,17,19,21,25,32H,4-5,11H2,1-3H3
AZERXICBJJCRPY-UHFFFAOYSA-N
CCC1=CC(C)=CC(CC)=C1C1=C(O)C2C3OC(CC3C3=C(C=CC=N3)C(F)(F)F)C2C1=O
C26H26F3NO3
CCC1=CC(C)=CC(CC)=C1C1=C(O)C2C3OC(CC3C3=C(C=CC=N3)C(F)(F)F)C2C1=O
null
4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-8-[3-(trifluoromethyl)pyridin-2-yl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C34H27ClF5N5O3/c1-44-33(46)45(43-42-44)29-4-2-3-26(21-9-10-21)27(29)19-47-30-16-13-24(17-28(30)34(38,39)40)31(22-11-14-25(35)15-12-22)41-48-18-20-5-7-23(8-6-20)32(36)37/h2-8,11-17,21,32H,9-10,18-19H2,1H3
AZEYYWVWEQVTGR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC=C(C=C2)C(F)F)C2=CC=C(Cl)C=C2)C(F)(F)F)C(=CC=C1)C1CC1
C34H27ClF5N5O3
null
null
1-[2-({4-[(4-chlorophenyl)({[4-(difluoromethyl)phenyl]methoxy}imino)methyl]-2-(trifluoromethyl)phenoxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H19Cl2NO4/c1-3-9-23-16(21)19(11-15(20)22-4-2)8-7-12-5-6-13(17)10-14(12)18/h3,5-6,10H,1,4,7-9,11H2,2H3
AZEZUCNONJPCQL-UHFFFAOYSA-N
CCOC(=O)CN(CCC1=C(Cl)C=C(Cl)C=C1)C(=O)OCC=C
C16H19Cl2NO4
null
null
ethyl 2-{[2-(2,4-dichlorophenyl)ethyl][(prop-2-en-1-yloxy)carbonyl]amino}acetate
null
null
null
InChI=1S/C19H14Cl2FN7O3S/c1-9(30)23-15-6-3-11(20)17(25-15)13-8-33-18(24-13)32-7-10-14(5-4-12(22)16(10)21)29-19(31)28(2)26-27-29/h3-6,8H,7H2,1-2H3,(H,23,25,30)
AZFAPGIEQJNWFD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(Cl)C=CC(NC(C)=O)=N2)C(Cl)=C(F)C=C1
C19H14Cl2FN7O3S
null
null
N-[5-chloro-6-(2-{[2-chloro-3-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridin-2-yl]acetamide
null
null
null
InChI=1S/C51H35NS2/c1-51(2)44-15-7-3-12-38(44)39-26-24-36(31-45(39)51)52(35-25-28-50-43(30-35)41-14-6-10-18-48(41)54-50)46-16-8-4-11-37(46)33-21-19-32(20-22-33)34-23-27-49-42(29-34)40-13-5-9-17-47(40)53-49/h3-31H,1-2H3
AZFGGEUJWRICEN-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2SC3=CC=CC=C3C2=C1)C1=C(C=CC=C1)C1=CC=C(C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C51H35NS2
null
null
N-(9,9-dimethyl-9H-fluoren-2-yl)-N-(4'-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-[1,1'-biphenyl]-2-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C9H12N2O5/c1-2-5-16-9(15)11-6(8(13)14)3-4-7(10)12/h1,6H,3-5H2,(H2,10,12)(H,11,15)(H,13,14)/t6-/m0/s1
AZFGVJGYQYBPAK-LURJTMIESA-N
C#CCOC(=O)N[C@@H](CCC(=O)N)C(=O)O
C9H12N2O5
C#CCOC(=O)NC(CCC(=O)N)C(=O)O
(2S)-5-amino-5-oxo-2-(prop-2-ynoxycarbonylamino)pentanoic acid
(2S)-4-carbamoyl-2-{[(prop-2-yn-1-yloxy)carbonyl]amino}butanoic acid
{"alternativeParents":["CHEMONTID:0000331","CHEMONTID:0001162","CHEMONTID:0001662","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004478","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004315","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"]...
null
null
InChI=1S/C52H36N2O/c1-51(2)40-23-11-14-26-45(40)54(50-42(51)29-30-46-49(50)37-20-8-13-25-44(37)53(46)33-16-4-3-5-17-33)34-28-31-48-43(32-34)52(41-24-12-15-27-47(41)55-48)38-21-9-6-18-35(38)36-19-7-10-22-39(36)52/h3-32H,1-2H3
AZFHMLQUBCVYCK-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC=C3OC4=CC=CC=C4C4(C5=CC=CC=C5C5=CC=CC=C45)C3=C2)C2=C1C=CC1=C2C2=CC=CC=C2N1C1=CC=CC=C1
C52H36N2O
null
null
8,8-dimethyl-5-phenyl-13-{spiro[fluorene-9,9'-xanthen]-7'-yl}-5H,8H,13H-quinolino[3,2-c]carbazole
null
null
null
InChI=1S/C73H82BN3S/c1-45-38-61-64-62(39-45)77(50-27-30-54-56(41-50)71(11,12)35-33-69(54,7)8)65-52-43-57-58(73(15,16)37-36-72(57,13)14)44-63(52)78-66(65)74(64)59-31-28-51(75(47-20-18-17-19-21-47)48-24-22-46(23-25-48)67(2,3)4)42-60(59)76(61)49-26-29-53-55(40-49)70(9,10)34-32-68(53,5)6/h17-31,38-44H,32-37H2,1-16H3
AZFJGLJWSDSDKW-UHFFFAOYSA-N
B12C3=C(C=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)N(C6=C1C(=CC(=C6)C)N(C7=C2SC8=CC9=C(C=C87)C(CCC9(C)C)(C)C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C
C73H82BN3S
B12C3=C(C=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)N(C6=C1C(=CC(=C6)C)N(C7=C2SC8=CC9=C(C=C87)C(CCC9(C)C)(C)C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C
N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine
N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.0²,¹⁴.0⁴,¹³.0⁶,¹¹.0²⁰,²⁸.0²²,²⁷]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine
null
null
null
InChI=1S/C21H21Cl2N5O2S/c1-12-6-5-7-17(28-20(29)27(4)25-26-28)14(12)10-30-18-9-15(22)13(8-16(18)23)19-21(2,3)31-11-24-19/h5-9,11,19H,10H2,1-4H3
AZFJKRKIGXPIMI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3N=CSC3(C)C)C(Cl)=C2)C(C)=CC=C1
C21H21Cl2N5O2S
null
null
1-(2-{[2,5-dichloro-4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-4-yl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C6H6N3O3.Pd/c2*1-9-5(11)3(2-10)4(7)8-6(9)12;/h2*2H,1H3,(H2,7,8,12);/q2*-1;+2
AZFJRBHQESKXAN-UHFFFAOYSA-N
CN1C(=O)N=C(N)[C-]2C=[O][Pd++]3([O]=C[C-]4C(N)=NC(=O)N(C)C4=[O]3)[O]=C12
C12H12N6O6Pd
null
null
5,5'-diamino-8,8'-dimethyl-7,7'-dioxo-7,7',8,8'-tetrahydro-4aH,4'aH-2,2'-spirobi[1λ³,3λ³-dioxa-2-palladacyclohexa[4,5-d]pyrimidine]-2,2-bis(ylium)-4a,4'a-diide
null
null
null
InChI=1S/C26H38N4O8/c31-21(27-17-9-10-17)15-37-25(35)19-5-3-13-29(19)23(33)7-1-2-8-24(34)30-14-4-6-20(30)26(36)38-16-22(32)28-18-11-12-18/h17-20H,1-16H2,(H,27,31)(H,28,32)/t19-,20-/m1/s1
AZFOFVRIIMZFOP-WOJBJXKFSA-N
C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)OCC(=O)NC3CC3)C(=O)OCC(=O)NC4CC4
C26H38N4O8
C1CC(N(C1)C(=O)CCCCC(=O)N2CCCC2C(=O)OCC(=O)NC3CC3)C(=O)OCC(=O)NC4CC4
[2-(cyclopropylamino)-2-oxoethyl] (2R)-1-[6-[(2R)-2-[2-(cyclopropylamino)-2-oxoethoxy]carbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
(cyclopropylcarbamoyl)methyl (2R)-1-{6-[(2R)-2-{[(cyclopropylcarbamoyl)methoxy]carbonyl}pyrrolidin-1-yl]-6-oxohexanoyl}pyrrolidine-2-carboxylate
null
{"ep":2,"us":2,"wo":1}
null
InChI=1S/C22H16F7N7O2/c1-34-20(37)36(33-32-34)16-9-12(23)8-13(11-2-3-11)14(16)10-38-17-5-7-35(31-17)19-18(22(27,28)29)15(4-6-30-19)21(24,25)26/h4-9,11H,2-3,10H2,1H3
AZFUKURXFGGJJX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(C(=CC=N2)C(F)(F)F)C(F)(F)F)C(=CC(F)=C1)C1CC1
C22H16F7N7O2
null
null
1-{2-[({1-[3,4-bis(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-cyclopropyl-5-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C49H84N14O18/c1-6-25(4)38(62-43(74)31(14-16-36(69)70)57-48(79)39(26(5)66)63-40(71)28(52)11-7-9-17-50)47(78)60-34(22-65)45(76)61-37(24(2)3)46(77)56-30(13-15-35(67)68)42(73)59-33(21-64)44(75)55-29(12-8-10-18-51)41(72)58-32(49(80)81)19-27-20-53-23-54-27/h20,23-26,28-34,37-39,64-66H,6-19,21-22,50-52H2,1-5H3,(H,53,...
AZFWOFBSSSIRJT-ZTIXEVHVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C49H84N14O18
null
null
(4S)-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hyd...
null
null
null
InChI=1S/C37H25NO2/c1-3-11-25(12-4-1)37(26-13-5-2-6-14-26)31-16-8-7-15-29(31)30-21-19-27(23-32(30)37)38-28-20-22-35-36(24-28)40-34-18-10-9-17-33(34)39-35/h1-24,38H
AZFXODZVQIGXEN-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)NC5=CC6=C(C=C5)OC7=CC=CC=C7O6)C8=CC=CC=C8
C37H25NO2
C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)NC5=CC6=C(C=C5)OC7=CC=CC=C7O6)C8=CC=CC=C8
N-(9,9-diphenylfluoren-2-yl)dibenzo-p-dioxin-2-amine
N-(9,9-diphenyl-9H-fluoren-2-yl)oxanthren-2-amine
null
null
null
InChI=1S/C10H16N5O13P3.C3H9N3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;4-1-2-7-3(5)6/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);1-2,4H2,(H3,5,6)/t4-,6-,7-,10-;/m1./s1
AZFYOKHCKZPHNU-MCDZGGTQSA-N
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.C(CSC(=N)N)N
C13H25N8O13P3S
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.C(CSC(=N)N)N
2-aminoethyl carbamimidothioate;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; [(2-aminoethyl)sulfanyl]methanimidamide
null
null
null
InChI=1S/C22H27N5O4S/c1-16-12-17(2)27(24-16)15-32(29,30)26-11-7-10-19(13-26)21-23-20(14-31-21)25(3)22(28)18-8-5-4-6-9-18/h4-6,8-9,12,14,19H,7,10-11,13,15H2,1-3H3
AZFZOLNFKCYZDQ-UHFFFAOYSA-N
CN(C(=O)C1=CC=CC=C1)C1=COC(=N1)C1CCCN(C1)[S](=O)(=O)CN1N=C(C)C=C1C
C22H27N5O4S
CN(C(=O)C1=CC=CC=C1)C1=COC(=N1)C1CCCN(C1)S(=O)(=O)CN1N=C(C)C=C1C
null
N-(2-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)methanesulfonyl]piperidin-3-yl}-1,3-oxazol-4-yl)-N-methylbenzamide
null
null
null
InChI=1S/C22H17F3N2O4/c1-13-19(31-21(26-13)15-2-5-16(6-3-15)22(23,24)25)11-27-9-8-14-4-7-17(10-18(14)27)30-12-20(28)29/h2-10H,11-12H2,1H3,(H,28,29)
AZGAQQATSCKSGD-UHFFFAOYSA-N
CC1=C(CN2C=CC3=CC=C(OCC(O)=O)C=C23)OC(=N1)C1=CC=C(C=C1)C(F)(F)F
C22H17F3N2O4
CC1=C(CN2C=CC3=CC=C(OCC(O)=O)C=C23)OC(=N1)C1=CC=C(C=C1)C(F)(F)F
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]oxyacetic acid
2-{[1-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl}methyl)-1H-indol-6-yl]oxy}acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004342","CHEMONTID:0004551","CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002641","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:000...
null
null
InChI=1S/C25H33N3O7/c1-16-15-33-25(2,35-16)9-11-28-22(6-4-5-10-27-32-3)26-14-19(23(28)30)24(31)34-21-13-20(29)17-7-8-18(21)12-17/h10,13-14,16-18H,4-9,11-12,15H2,1-3H3
AZGCNQJLMUDKTO-UHFFFAOYSA-N
CON=CCCCC1=NC=C(C(=O)OC2=CC(=O)C3CCC2C3)C(=O)N1CCC1(C)OCC(C)O1
C25H33N3O7
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 1-[2-(2,4-dimethyl-1,3-dioxolan-2-yl)ethyl]-2-[4-(methoxyimino)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H20F3N5O2/c1-2-21(31)29-12-19(30-11-18(27-28-30)16-4-3-9-26-10-16)20(13-29)32-14-15-5-7-17(8-6-15)22(23,24)25/h2-11,19-20H,1,12-14H2/t19-,20-/m1/s1
AZGCPBIUNCLWPF-YLBUIOQXSA-N
FC(F)(F)C1=CC=C(CO[C@@H]2CN(C[C@H]2N2C=C(N=N2)C2=CN=CC=C2)C(=O)C=C)C=C1
C22H20F3N5O2
null
null
1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one
null
null
null
InChI=1S/C19H14F6N4O/c1-2-11-9-16(30)29(15-6-4-3-5-13(15)18(20,21)22)28-14(11)10-12-7-8-26-17(27-12)19(23,24)25/h3-9H,2,10H2,1H3
AZGHADIDRNCCNB-UHFFFAOYSA-N
CCC1=CC(=O)N(N=C1CC1=NC(=NC=C1)C(F)(F)F)C1=C(C=CC=C1)C(F)(F)F
C19H14F6N4O
null
null
5-ethyl-2-[2-(trifluoromethyl)phenyl]-6-{[2-(trifluoromethyl)pyrimidin-4-yl]methyl}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C26H24F2N4O3S2/c1-5-8-17-9-7-10-20(32-26(33)31(3)29-30-32)19(17)14-34-21-12-11-18(13-16(21)6-2)23-22(36-4)15-37-24(23)35-25(27)28/h7,9-13,15,25H,6,14H2,1-4H3
AZGHYPKUUWLJOH-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=CC(=C1)C1=C(OC(F)F)SC=C1SC
C26H24F2N4O3S2
null
null
1-[2-({4-[2-(difluoromethoxy)-4-(methylsulfanyl)thiophen-3-yl]-2-ethylphenoxy}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/C23H31N3O8S/c1-3-8-26-23(31)25(9-4-5-11-35(32)12-10-34-14-33-2)22(30)18(24-26)21(29)17-19(27)15-6-7-16(13-15)20(17)28/h3,15-16,27H,1,4-14H2,2H3
AZGHZZPSGSRAGN-UHFFFAOYSA-N
COCOCC[S](=O)CCCCN1C(=O)N(CC=C)N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C1=O
C23H31N3O8S
null
null
6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-4-{4-[2-(methoxymethoxy)ethanesulfinyl]butyl}-2-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C62H41NSSi/c1-40-34-36-43(65(42-18-3-2-4-19-42)59-32-15-9-23-48(59)49-24-10-16-33-60(49)65)39-56(40)63(55-29-17-31-58-61(55)50-25-8-14-30-57(50)64-58)41-35-37-47-46-22-7-13-28-53(46)62(54(47)38-41)51-26-11-5-20-44(51)45-21-6-12-27-52(45)62/h2-39H,1H3
AZGILTDSHRVWTC-UHFFFAOYSA-N
CC1=CC=C(C=C1N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=C2C(SC3=CC=CC=C23)=CC=C1)[Si]1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
C62H41NSSi
CC1=CC=C(C=C1N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=C2C(SC3=CC=CC=C23)=CC=C1)[Si]1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
null
N-(2-methyl-5-{8-phenyl-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-8-yl}phenyl)-N-{9,9'-spirobi[fluoren]-2-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine
null
null
null
InChI=1S/C28H30ClN7O2/c1-5-26(37)31-18-6-8-20-21(17-35(3)24(20)14-18)27-22(29)16-30-28(33-27)32-19-7-9-23(25(15-19)38-4)36-12-10-34(2)11-13-36/h5-9,14-17H,1,10-13H2,2-4H3,(H,31,37)(H,30,32,33)
AZGMFQXDATWTEW-UHFFFAOYSA-N
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=C(C(=N3)C4=CN(C5=C4C=CC(=C5)NC(=O)C=C)C)Cl)OC
C28H30ClN7O2
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=C(C(=N3)C4=CN(C5=C4C=CC(=C5)NC(=O)C=C)C)Cl)OC
N-[3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
N-[3-(5-chloro-2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methyl-1H-indol-6-yl]prop-2-enamide
null
null
null
InChI=1S/C19H18N2O/c1-2-3-13-17(22)19-20-16-12-8-7-11-15(16)18(21-19)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
AZGMNNIHAVIXGA-UHFFFAOYSA-N
CCCCC(=O)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1
C19H18N2O
null
null
1-(4-phenylquinazolin-2-yl)pentan-1-one
null
null
null
InChI=1S/C22H26O4S/c1-5-13-12-18(14-9-8-10-15(11-14)25-4)27-22(13)19-20(23)16(6-2)26-17(7-3)21(19)24/h8-12,16-17,23H,5-7H2,1-4H3
AZGQGPYXNILLNM-UHFFFAOYSA-N
CCC1OC(CC)C(=O)C(C2=C(CC)C=C(S2)C2=CC(OC)=CC=C2)=C1O
C22H26O4S
null
null
2,6-diethyl-4-[3-ethyl-5-(3-methoxyphenyl)thiophen-2-yl]-5-hydroxy-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C14H12N2O/c15-14(17)8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16-13/h1-7,16H,8H2,(H2,15,17)
AZGZENWQNIJEAN-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)CC(=O)N
C14H12N2O
C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)CC(=O)N
2-(9H-carbazol-3-yl)acetamide
2-(9H-carbazol-3-yl)acetamide
null
{"au":1,"ca":3,"cn":1,"ep":4,"no":2,"us":1,"wo":3}
null
InChI=1S/C21H29NO2/c1-4-24-21(19-12-14-20(23)15-13-19)17(3)22-16(2)10-11-18-8-6-5-7-9-18/h5-9,12-17,21-23H,4,10-11H2,1-3H3
AZGZQUZRVHZWDI-UHFFFAOYSA-N
CCOC(C(C)NC(C)CCC1=CC=CC=C1)C1=CC=C(O)C=C1
C21H29NO2
null
null
4-{1-ethoxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol
null
null
null
InChI=1S/C5H11O5P/c1-2-10-5(6)3-4-11(7,8)9/h2-4H2,1H3,(H2,7,8,9)
AZHFBKAQVODQAV-UHFFFAOYSA-N
CCOC(=O)CCP(=O)(O)O
C5H11O5P
CCOC(=O)CCP(=O)(O)O
(3-ethoxy-3-oxopropyl)phosphonic acid
(3-ethoxy-3-oxopropyl)phosphonic acid
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001302","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001302","subst...
{"ep":14,"jp":27,"tw":1,"us":11}
null
InChI=1S/C14H10ClIN4O/c1-9-2-3-11(20-13(15)4-5-19-20)12(6-9)21-14-17-7-10(16)8-18-14/h2-8H,1H3
AZHHHNMTQPSMKG-UHFFFAOYSA-N
CC1=CC(OC2=NC=C(I)C=N2)=C(C=C1)N1N=CC=C1Cl
C14H10ClIN4O
null
null
2-[2-(5-chloro-1H-pyrazol-1-yl)-5-methylphenoxy]-5-iodopyrimidine
null
null
null
InChI=1S/C20H17NO/c1-14-10-11-16-17-8-5-9-19(20(17)21-18(16)12-14)22-13-15-6-3-2-4-7-15/h2-12,21H,13H2,1H3
AZHILVHZBHLDBW-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C3=C(N2)C(=CC=C3)OCC4=CC=CC=C4
C20H17NO
CC1=CC2=C(C=C1)C3=C(N2)C(=CC=C3)OCC4=CC=CC=C4
7-methyl-1-phenylmethoxy-9H-carbazole
1-(benzyloxy)-7-methyl-9H-carbazole
null
null
null
InChI=1S/C21H32ClN3O4S/c1-14-17(22)12-18(25(30(5,27)28)13-15-6-7-15)19(23-14)16-8-10-24(11-9-16)20(26)29-21(2,3)4/h12,15-16H,6-11,13H2,1-5H3
AZHJYLBCURPQDL-UHFFFAOYSA-N
CC1=C(C=C(C(=N1)C2CCN(CC2)C(=O)OC(C)(C)C)N(CC3CC3)S(=O)(=O)C)Cl
C21H32ClN3O4S
CC1=C(C=C(C(=N1)C2CCN(CC2)C(=O)OC(C)(C)C)N(CC3CC3)S(=O)(=O)C)Cl
tert-butyl 4-[5-chloro-3-[cyclopropylmethyl(methylsulfonyl)amino]-6-methyl-2-pyridinyl]piperidine-1-carboxylate
tert-butyl 4-{5-chloro-3-[N-(cyclopropylmethyl)methanesulfonamido]-6-methylpyridin-2-yl}piperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0003137","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"ca":1,"us":1}
null
InChI=1S/C45H25N5S2/c46-25-27(26-47)21-30-15-18-43(51-30)44-19-20-45(52-44)50-41-12-6-3-9-34(41)35-17-13-28(23-42(35)50)36-24-39(48-38-11-5-2-8-32(36)38)29-14-16-33-31-7-1-4-10-37(31)49-40(33)22-29/h1-24,49H
AZHNDOABAIGMNB-UHFFFAOYSA-N
N#CC(=CC1=CC=C(S1)C1=CC=C(S1)N1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC(=NC2=C1C=CC=C2)C1=CC=C2C(NC3=CC=CC=C23)=C1)C#N
C45H25N5S2
null
null
2-[(5'-{2-[2-(9H-carbazol-2-yl)quinolin-4-yl]-9H-carbazol-9-yl}-[2,2'-bithiophen]-5-yl)methylidene]propanedinitrile
null
null
null
InChI=1S/C16H20N2O7S2/c1-5-25-16(26)11-10-8-6-7-9-17(10)12(14(19)23-2)13(15(20)24-3)18(11)27(4,21)22/h6-11H,5H2,1-4H3/t10-,11-/m0/s1
AZHQHMHRPFBGEJ-DUJBIPCPSA-N
[H][C@@]12C=CC=CN1C(C(=O)OC)=C(N([C@@H]2C(=S)OCC)[S](C)(=O)=O)C(=O)OC
C16H20N2O7S2
null
null
3,4-dimethyl (1S,9aS)-1-(ethoxymethanethioyl)-2-methanesulfonyl-1H,2H,9aH-pyrido[1,2-a]pyrazine-3,4-dicarboxylate
null
null
null
InChI=1S/C16H13ClF3NS/c1-10-9-21-6-4-12(10)15(5-7-22-15)13-3-2-11(8-14(13)17)16(18,19)20/h2-4,6,8-9H,5,7H2,1H3
AZHYSHZGDWDXJQ-UHFFFAOYSA-N
CC1=CN=CC=C1C1(CCS1)C1=C(Cl)C=C(C=C1)C(F)(F)F
C16H13ClF3NS
null
null
4-{2-[2-chloro-4-(trifluoromethyl)phenyl]thietan-2-yl}-3-methylpyridine
null
null
null
InChI=1S/C14H14F5N3O3S/c1-3-10(11-22-9(6-20)7-25-11)12(2,8-21)26(23,24)5-4-13(15,16)14(17,18)19/h7,10H,3-5H2,1-2H3
AZICLBRNZRCNEW-UHFFFAOYSA-N
CCC(C1=NC(=CO1)C#N)C(C)(C#N)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C14H14F5N3O3S
null
null
2-[1-cyano-1-methyl-1-(3,3,4,4,4-pentafluorobutanesulfonyl)butan-2-yl]-1,3-oxazole-4-carbonitrile
null
null
null
InChI=1S/C19H15F6N5O4S/c1-2-35(32,33)13-5-12(11-3-4-28-29-8-11)7-26-16(13)30-10-27-14(6-15(30)31)34-9-18(21,22)17(20)19(23,24)25/h3-8,10,17H,2,9H2,1H3
AZIDNGVXPGPEOR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CN=NC=C1)N1C=NC(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C19H15F6N5O4S
null
null
3-[3-(ethanesulfonyl)-5-(pyridazin-4-yl)pyridin-2-yl]-6-(2,2,3,4,4,4-hexafluorobutoxy)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H31FO3/c1-4-6-7-8-10-24(26)28-21-14-11-19(12-15-21)20-13-16-23(22(25)17-20)27-18(3)9-5-2/h11-18H,4-10H2,1-3H3/t18-/m0/s1
AZIFLPKGMFJFKF-SFHVURJKSA-N
CCCCCCC(=O)OC1=CC=C(C=C1)C1=CC(F)=C(O[C@@H](C)CCC)C=C1
C24H31FO3
CCCCCCC(=O)OC1=CC=C(C=C1)C1=CC(F)=C(OC(C)CCC)C=C1
null
3'-fluoro-4'-[(2S)-pentan-2-yloxy]-[1,1'-biphenyl]-4-yl heptanoate
null
null
null
InChI=1S/C15H12O3.C3H7NO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)18;1-4(2)3-5/h2-9H,1H3,(H,17,18);3H,1-2H3
AZIJTQIWWHAGPK-UHFFFAOYSA-N
CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O.CN(C)C=O
C18H19NO4
CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O.CN(C)C=O
4-(4-acetylphenyl)benzoic acid;N,N-dimethylformamide
4'-acetyl-[1,1'-biphenyl]-4-carboxylic acid; N,N-dimethylformamide
null
null
null
InChI=1S/C21H30N2O4.ClH/c1-21(9-10-21)23-12-4-11-22(13-14-23)20(25)8-6-17(24)16-5-7-18(26-2)19(15-16)27-3;/h5,7,15H,4,6,8-14H2,1-3H3;1H
AZIVITDIOMSISP-UHFFFAOYSA-N
Cl.COC1=C(OC)C=C(C=C1)C(=O)CCC(=O)N1CCCN(CC1)C1(C)CC1
C21H31ClN2O4
CC1(CC1)N2CCCN(CC2)C(=O)CCC(=O)C3=CC(=C(C=C3)OC)OC.Cl
1-(3,4-dimethoxyphenyl)-4-[4-(1-methylcyclopropyl)-1,4-diazepan-1-yl]butane-1,4-dione;hydrochloride
1-(3,4-dimethoxyphenyl)-4-[4-(1-methylcyclopropyl)-1,4-diazepan-1-yl]butane-1,4-dione hydrochloride
{"alternativeparents":["CHEMONTID:0000350","CHEMONTID:0004111","CHEMONTID:0000138","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0002923","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003921","CHEMONTID:000394...
{"ep":1,"us":3}
null
InChI=1S/C20H17Cl2F2N3O/c1-4-9-28-16-8-6-14(24)18(19(16)22)17-11(2)26-27(3)20(17)25-15-7-5-12(23)10-13(15)21/h4-8,10,25H,1,9H2,2-3H3
AZIVWMXIZZTANH-UHFFFAOYSA-N
CN1N=C(C)C(=C1NC1=C(Cl)C=C(F)C=C1)C1=C(Cl)C(OCC=C)=CC=C1F
C20H17Cl2F2N3O
null
null
N-(2-chloro-4-fluorophenyl)-4-[2-chloro-6-fluoro-3-(prop-2-en-1-yloxy)phenyl]-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C50H65N3O6/c1-27(2)40-43(57)38-37-30(33-26-46(4,5)59-47(6,7)39(33)42(37)56)25-31-32-24-29-16-17-34-48(8,35(54)18-20-49(34,9)50(29,10)44(32)53(40)41(31)38)19-11-14-28(3)45(58)51-21-13-23-52-22-12-15-36(52)55/h11,14,19,25-26,29,34-35,39-40,42,54,56H,1,12-13,15-18,20-24H2,2-10H3,(H,51,58)
AZIYXOTYELZFJG-UHFFFAOYSA-N
CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C2(C)CCC(O)C3(C)C=CC=C(C)C(=O)NCCCN2CCCC2=O)C2=CC(C)(C)OC(C)(C)C2C1O
C50H65N3O6
null
null
5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]penta-2,4-dienamide
null
null
null
InChI=1S/C16H21ClN6O10S/c1-18-12(25)13(32-11(24)7-30-4-3-29-2)33-16(26)22-9-31-8-21(15(22)20-23(27)28)6-10-5-19-14(17)34-10/h5,13H,3-4,6-9H2,1-2H3,(H,18,25)/b20-15+
AZJBZSBASOFDDE-HMMYKYKNSA-N
CNC(=O)C(OC(=O)COCCOC)OC(=O)N1COCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O
C16H21ClN6O10S
null
null
[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinane-3-carbonyloxy](methylcarbamoyl)methyl 2-(2-methoxyethoxy)acetate
null
null
null
InChI=1S/C23H21ClN2O3/c1-15-11-21(16-7-5-4-6-8-16)25-14-19(15)17-9-10-20(24)18(12-17)13-22(26-29-3)23(27)28-2/h4-12,14H,13H2,1-3H3/b26-22-
AZJDXCKEYPUMEZ-ROMGYVFFSA-N
CO\N=C(\CC1=C(Cl)C=CC(=C1)C1=CN=C(C=C1C)C1=CC=CC=C1)C(=O)OC
C23H21ClN2O3
null
null
methyl (2Z)-3-[2-chloro-5-(4-methyl-6-phenylpyridin-3-yl)phenyl]-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C27H30N6O3/c1-24(2,35)21-12-30-22(13-29-21)33-16-27(36-23(33)34)9-8-26(6-7-26)25(3,14-27)15-32-17-31-19-5-4-18(11-28)10-20(19)32/h4-5,10,12-13,17,35H,6-9,14-16H2,1-3H3/t25-,27-/m1/s1
AZJFKEARJGBPBO-XNMGPUDCSA-N
C[C@@]1(C[C@]2(CCC13CC3)CN(C(=O)O2)C4=NC=C(N=C4)C(C)(C)O)CN5C=NC6=C5C=C(C=C6)C#N
C27H30N6O3
CC1(CC2(CCC13CC3)CN(C(=O)O2)C4=NC=C(N=C4)C(C)(C)O)CN5C=NC6=C5C=C(C=C6)C#N
3-[[(6R,12S)-8-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-12-methyl-9-oxo-10-oxa-8-azadispiro[2.2.46.23]dodecan-12-yl]methyl]benzimidazole-5-carbonitrile
1-{[(4S,6R)-9-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-methyl-8-oxo-7-oxa-9-azadispiro[2.2.4⁶.2³]dodecan-4-yl]methyl}-1H-1,3-benzodiazole-6-carbonitrile
null
null
null
InChI=1S/C18H19NO/c20-18(17-11-5-3-6-12-17)13-7-2-1-4-9-16-10-8-14-19-15-16/h3-6,8-12,14-15H,1-2,7,13H2/b9-4-
AZJKWRIETMPLKI-WTKPLQERSA-N
C1=CC=C(C=C1)C(=O)CCCC/C=C\C2=CN=CC=C2
C18H19NO
C1=CC=C(C=C1)C(=O)CCCCC=CC2=CN=CC=C2
(Z)-1-phenyl-7-pyridin-3-ylhept-6-en-1-one
(6Z)-1-phenyl-7-(pyridin-3-yl)hept-6-en-1-one
null
null
null
InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21+,22-,23+/m0/s1
AZJPPZHRNFQRRE-AZIXLERZSA-N
[H][C@]12CC3=CC=C(O)C=C3[C@@]3(CCN1CC1CCC1)CC(=C)C[C@H](C)[C@@]23[H]
C23H31NO
C=C1C[C@H](C)[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1
null
(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-ol
{"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0004007","CHEMONTID:0000048","CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000058","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":36,"cn":2,"cr":1,"de":4,"ep":58,"gb":2,"hk":1,"in":8,"jp":9,"no":4,"nz":1,"rs":1,"sg":2,"tw":1,"us":181,"wo":98}
XORPHANOL
InChI=1S/C26H22N4O5S/c1-35-19-8-7-17(23(31)20-9-10-28-36-20)22-21(19)18(15-27-22)24(32)26(34)30-13-11-29(12-14-30)25(33)16-5-3-2-4-6-16/h2-10,15,27H,11-14H2,1H3
AZJPQRHLLGCRBQ-UHFFFAOYSA-N
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(C=C1)C(=O)C1=CC=NS1
C26H22N4O5S
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(C=C1)C(=O)C1=CC=NS1
null
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,2-thiazole-5-carbonyl)-1H-indol-3-yl]ethane-1,2-dione
null
null
null
InChI=1S/C19H20FNO5/c1-19(2,18(21)23)26-16-9-11(17(22)25-4)5-7-13(16)14-10-12(24-3)6-8-15(14)20/h5-10H,1-4H3,(H2,21,23)
AZJRVUCAIDXDHK-UHFFFAOYSA-N
CC(C)(C(=O)N)OC1=C(C=CC(=C1)C(=O)OC)C2=C(C=CC(=C2)OC)F
C19H20FNO5
CC(C)(C(=O)N)OC1=C(C=CC(=C1)C(=O)OC)C2=C(C=CC(=C2)OC)F
methyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-(2-fluoro-5-methoxyphenyl)benzoate
methyl 2-(1-carbamoyl-1-methylethoxy)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-carboxylate
null
null
null
InChI=1S/C17H17NO3/c1-21-17(20)15-9-7-14(8-10-15)16(19)18-12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)
AZJUYXNPKUTNIU-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C(=O)NCCC1=CC=CC=C1
C17H17NO3
COC(=O)C1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2
methyl 4-(2-phenylethylcarbamoyl)benzoate
methyl 4-[(2-phenylethyl)carbamoyl]benzoate
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0003416","CHEMONTID:0001663","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"fi":1,"no":1,"us":3}
null
InChI=1S/C56H35N5O/c1-4-17-36(18-5-1)43-35-44-41-23-10-13-26-46(41)61(48-28-16-30-50-51(48)42-24-11-15-29-49(42)62-50)53(44)54-52(43)58-56(60(54)40-21-8-3-9-22-40)38-33-31-37(32-34-38)55-57-45-25-12-14-27-47(45)59(55)39-19-6-2-7-20-39/h1-35H
AZKGTTFZPBRSJW-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)N1C2=CC=CC=C2C2=CC(=C3N=C(N(C3=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1)C1=CC=CC=C1
C56H35N5O
O1C2=CC=CC=C2C2=C(C=CC=C12)N1C2=CC=CC=C2C2=CC(=C3N=C(N(C3=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1)C1=CC=CC=C1
null
2-[4-(10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-1,4-diphenyl-1H,10H-imidazo[4,5-a]carbazol-2-yl)phenyl]-1-phenyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C9H10N2O5/c1-5-4-7(12)8(10(13)14)6(2)9(5,3)11(15)16/h4H,1-3H3
AZKKGSPMZQWPRW-UHFFFAOYSA-N
CC1=CC(=O)C(=C(C)C1(C)[N](=O)=O)[N](=O)=O
C9H10N2O5
null
null
3,4,5-trimethyl-2,4-dinitrocyclohexa-2,5-dien-1-one
null
null
null
InChI=1S/C42H36N2O2S/c1-2-3-4-11-24-44-38-22-18-31(25-36(29-43)42(45)46)27-40(38)47-41-28-35(21-23-39(41)44)32-19-16-30(17-20-32)26-37(33-12-7-5-8-13-33)34-14-9-6-10-15-34/h5-10,12-23,25-28H,2-4,11,24H2,1H3,(H,45,46)
AZKKPSRKQSFXGB-UHFFFAOYSA-N
CCCCCCN1C2=CC=C(C=C(C#N)C(O)=O)C=C2SC2=CC(=CC=C12)C1=CC=C(C=C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C42H36N2O2S
null
null
2-cyano-3-{7-[4-(2,2-diphenylethenyl)phenyl]-10-hexyl-10H-phenothiazin-3-yl}prop-2-enoic acid
null
null
null
InChI=1S/C15H16F3N3O2S2/c1-8-7-24-14(19-8)23-6-5-21(10-3-4-10)13(22)11-12(15(16,17)18)20-9(2)25-11/h7,10H,3-6H2,1-2H3
AZKKXIZHIYVZQZ-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)N(CCOC1=NC(C)=CS1)C1CC1)C(F)(F)F
C15H16F3N3O2S2
null
null
N-cyclopropyl-2-methyl-N-{2-[(4-methyl-1,3-thiazol-2-yl)oxy]ethyl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C23H21F5N2O3S/c1-4-12-7-8-13-9-10-15(34-22(24)25)17(14(13)11-12)18-19(33-16(31)5-2)20(23(26,27)28)29-30(6-3)21(18)32/h7-11,22H,4-6H2,1-3H3
AZKMBDZPLNOXOP-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)CC)=C(C1=O)C1=C(SC(F)F)C=CC2=C1C=C(CC)C=C2)C(F)(F)F
C23H21F5N2O3S
null
null
5-{2-[(difluoromethyl)sulfanyl]-7-ethylnaphthalen-1-yl}-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C21H28N4O6/c1-13-10-24-21(2,31-13)12-25-17(7-8-18(27)22-3)23-11-16(19(25)28)20(29)30-15-6-4-5-14(26)9-15/h9,11,13,24H,4-8,10,12H2,1-3H3,(H,22,27)
AZKONOFUSLZHAW-UHFFFAOYSA-N
CNC(=O)CCC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1CC1(C)NCC(C)O1
C21H28N4O6
null
null
3-oxocyclohex-1-en-1-yl 1-[(2,5-dimethyl-1,3-oxazolidin-2-yl)methyl]-2-[2-(methylcarbamoyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C15H18O/c1-4-6-12-15(3,11-5-2)13-7-9-14(16)10-8-13/h4,7-10,16H,1,5,11H2,2-3H3
AZKXHUYHGPIXBM-UHFFFAOYSA-N
CCCC(C)(C#CC=C)C1=CC=C(O)C=C1
C15H18O
null
null
4-(4-methyloct-7-en-5-yn-4-yl)phenol
null
null
null
InChI=1S/C19H13F9O/c20-16(21,17(22,23)18(24,25)19(26,27)28)14(11-12-7-3-1-4-8-12)15(29)13-9-5-2-6-10-13/h1-10,14H,11H2
AZKYLWNQNVKVQO-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(CC1=CC=CC=C1)C(=O)C1=CC=CC=C1
C19H13F9O
null
null
2-benzyl-3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-1-one
null
null
null
InChI=1S/C20H35NO2Si/c1-19(2,3)23-18(22)21-16-20(4,24(5,6)7)15-11-14-17-12-9-8-10-13-17/h8-10,12-13H,11,14-16H2,1-7H3,(H,21,22)
AZLCFTZFQFAEOU-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC(C)(CCCC1=CC=CC=C1)[Si](C)(C)C
C20H35NO2Si
CC(C)(C)OC(=O)NCC(C)(CCCC1=CC=CC=C1)[Si](C)(C)C
null
tert-butyl N-[2-methyl-5-phenyl-2-(trimethylsilyl)pentyl]carbamate
null
null
null
InChI=1S/C20H21F2N3O3/c21-15-5-2-1-4-14(15)19(26)24-17-7-3-6-16(22)18(17)20(27)23-8-9-25-10-12-28-13-11-25/h1-7H,8-13H2,(H,23,27)(H,24,26)
AZLFJMCLHPQKFF-UHFFFAOYSA-N
C1COCCN1CCNC(=O)C2=C(C=CC=C2F)NC(=O)C3=CC=CC=C3F
C20H21F2N3O3
C1COCCN1CCNC(=O)C2=C(C=CC=C2F)NC(=O)C3=CC=CC=C3F
2-fluoro-6-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
2-fluoro-6-(2-fluorobenzamido)-N-[2-(morpholin-4-yl)ethyl]benzamide
null
{"wo":1}
null
InChI=1S/C28H30N8O5/c1-30-28(40)41-17-22-21-10-13-35(27(39)25(21)36(32-22)19-7-5-6-18(14-19)26(29)38)20-8-9-23(31-15-20)33(2)24(37)16-34-11-3-4-12-34/h5-10,13-15H,3-4,11-12,16-17H2,1-2H3,(H2,29,38)(H,30,40)
AZLJQEGTRKFVTK-UHFFFAOYSA-N
CNC(=O)OCC1=NN(C2=C1C=CN(C1=CN=C(C=C1)N(C)C(=O)CN1CCCC1)C2=O)C1=CC(=CC=C1)C(N)=O
C28H30N8O5
null
null
[1-(3-carbamoylphenyl)-6-{6-[N-methyl-2-(pyrrolidin-1-yl)acetamido]pyridin-3-yl}-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl]methyl N-methylcarbamate
null
null
null
InChI=1S/C12H22O17S2/c13-1-4(14)7(16)11(5(15)2-26-30(20,21)22)29-12-10(19)9(18)8(17)6(28-12)3-27-31(23,24)25/h1,4-12,14-19H,2-3H2,(H,20,21,22)(H,23,24,25)/t4-,5+,6+,7+,8-,9-,10+,11-,12-/m0/s1
AZLLYKVQKFGEAD-YPAZOXBYSA-N
O[C@H](CO[S](O)(=O)=O)[C@H](O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
C12H22O17S2
OC(COS(O)(=O)=O)C(OC1OC(COS(O)(=O)=O)C(O)C(O)C1O)C(O)C(O)C=O
null
{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-1-(sulfooxy)hexan-3-yl]oxy}oxan-2-yl]methoxy}sulfonic acid
null
null
null
InChI=1S/C18H19NO3S/c20-18(19-16-10-4-1-5-11-16)14-8-3-9-15-23(21,22)17-12-6-2-7-13-17/h1-7,9-13H,8,14-15H2,(H,19,20)/b9-3-
AZLMHXFHHWSMPO-OQFOIZHKSA-N
O=C(CC\C=C/C[S](=O)(=O)C1=CC=CC=C1)NC1=CC=CC=C1
C18H19NO3S
null
null
(4Z)-6-(benzenesulfonyl)-N-phenylhex-4-enamide
null
null
null
InChI=1S/C17H15BrN2O/c1-11-15(10-13-4-2-3-5-16(13)21)17(20-19-11)12-6-8-14(18)9-7-12/h2-9,21H,10H2,1H3,(H,19,20)
AZLULGRNWFZSKB-UHFFFAOYSA-N
CC1=NNC(=C1CC1=C(O)C=CC=C1)C1=CC=C(Br)C=C1
C17H15BrN2O
CC1=NNC(=C1CC1=C(O)C=CC=C1)C1=CC=C(Br)C=C1
2-[[3-(4-bromophenyl)-5-methyl-1H-pyrazol-4-yl]methyl]phenol
2-{[5-(4-bromophenyl)-3-methyl-1H-pyrazol-4-yl]methyl}phenol
null
{"wo":1}
null
InChI=1S/C25H30O14/c1-34-15-7-11(3-4-14(15)27)21(31)36-9-12-5-6-25(33)13(22(32)35-2)10-37-23(17(12)25)39-24-20(30)19(29)18(28)16(8-26)38-24/h3-5,7,10,16-20,23-24,26-30,33H,6,8-9H2,1-2H3/t16-,17+,18-,19+,20-,23+,24+,25+/m1/s1
AZLWQZHYZULOEX-BNFWLUPDSA-N
COC1=C(C=CC(=C1)C(=O)OCC2=CC[C@]3([C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
C25H30O14
COC1=C(C=CC(=C1)C(=O)OCC2=CCC3(C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O
methyl (1S,4aR,7aR)-4a-hydroxy-7-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
methyl (1S,4aR,7aR)-4a-hydroxy-7-[(4-hydroxy-3-methoxybenzoyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
{"alternativeParents":["CHEMONTID:0004081","CHEMONTID:0001498","CHEMONTID:0004702","CHEMONTID:0002207","CHEMONTID:0002347","CHEMONTID:0000051","CHEMONTID:0001564","CHEMONTID:0001565","CHEMONTID:0000190","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0004646","CHEMONTID:000012...
null
null
InChI=1S/C18H16Cl2F2N2O2/c1-11-3-2-4-13(24-11)9-23-15(25)17(10-18(17,19)20)12-5-7-14(8-6-12)26-16(21)22/h2-8,16H,9-10H2,1H3,(H,23,25)
AZLYFMQBCFSNCF-UHFFFAOYSA-N
CC1=NC(CNC(=O)C2(CC2(Cl)Cl)C2=CC=C(OC(F)F)C=C2)=CC=C1
C18H16Cl2F2N2O2
null
null
2,2-dichloro-1-[4-(difluoromethoxy)phenyl]-N-[(6-methylpyridin-2-yl)methyl]cyclopropane-1-carboxamide
null
null
null
InChI=1S/C48H85N15O14/c1-9-24(5)35(60-42(71)33(20-34(66)67)58-40(69)30(15-13-17-54-48(51)52)56-45(74)37(26(7)64)62-39(68)29(50)18-23(3)4)43(72)61-36(25(6)10-2)44(73)63-38(27(8)65)46(75)59-32(19-28-21-53-22-55-28)41(70)57-31(47(76)77)14-11-12-16-49/h21-27,29-33,35-38,64-65H,9-20,49-50H2,1-8H3,(H,53,55)(H,56,74)(H,57,70)...
AZMAYGPEFFGDOM-PRBPLUNDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(O)=O
C48H85N15O14
null
null
(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]hexanoic acid
null
null
null
InChI=1S/C41H72N16O12/c1-21(2)18-26(54-37(67)28-11-7-17-57(28)39(69)25(12-13-29(43)59)53-36(66)27-10-6-16-56(27)30(60)19-42)35(65)55-32(22(3)58)38(68)52-24(9-5-15-49-41(46)47)34(64)51-23(8-4-14-48-40(44)45)33(63)50-20-31(61)62/h21-28,32,58H,4-20,42H2,1-3H3,(H2,43,59)(H,50,63)(H,51,64)(H,52,68)(H,53,66)(H,54,67)(H,55,65...
AZMCQFOUPZAZMB-HCYDHKEMSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
C41H72N16O12
null
null
2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetic acid
null
null
null
InChI=1S/C36H38ClN3O5/c1-23-18-24(2)31(25(3)19-23)32-33(45-35(42)38-16-8-5-9-17-38)30-21-40(36(43)44-22-26-10-6-4-7-11-26)29(20-39(30)34(32)41)27-12-14-28(37)15-13-27/h4,6-7,10-15,18-19,29-30H,5,8-9,16-17,20-22H2,1-3H3
AZMGDLWDXZZYAJ-UHFFFAOYSA-N
CC1=CC(C)=C(C2=C(OC(=O)N3CCCCC3)C3CN(C(CN3C2=O)C2=CC=C(Cl)C=C2)C(=O)OCC2=CC=CC=C2)C(C)=C1
C36H38ClN3O5
null
null
2-[(benzyloxy)carbonyl]-3-(4-chlorophenyl)-6-oxo-7-(2,4,6-trimethylphenyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl piperidine-1-carboxylate
null
null
null
InChI=1S/C18H19NO4S/c1-3-23-18(20)13-8-15-6-9-16(10-7-15)19-24(21,22)17-11-4-14(2)5-12-17/h4-13,19H,3H2,1-2H3/b13-8+
AZMIZVZXJNAHHP-MDWZMJQESA-N
CCOC(=O)/C=C/C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C
C18H19NO4S
CCOC(=O)C=CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C
ethyl (E)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
ethyl (2E)-3-[4-(4-methylbenzenesulfonamido)phenyl]prop-2-enoate
{"alternativeParents":["CHEMONTID:0004517","CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000037","CHEMONTID:0000324","CHEMONTID:0001585","CHEMONTID:0003626","CHEMONTID:0003137","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C31H55NO2SSi/c1-21(32-35(33)28(2,3)4)25-14-15-26-24-13-12-22-20-23(34-36(10,11)29(5,6)7)16-18-30(22,8)27(24)17-19-31(25,26)9/h12,23-27H,13-20H2,1-11H3/b32-21+/t23-,24-,25+,26-,27-,30-,31+,35+/m0/s1
AZMMMWMMVIBUAB-PWZOJKGMSA-N
[H][C@@]12CC[C@H](\C(C)=N\[S@](=O)C(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[Si](C)(C)C(C)(C)C
C31H55NO2SSi
CC(=NS(=O)C(C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C(C)(C)C)C)C
(NE)-N-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]-2-methylpropane-2-sulfinamide
(R)-N-[(1E)-1-[(1S,3aS,3bS,7S,9aR,9bS,11aS)-7-[(tert-butyldimethylsilyl)oxy]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethylidene]-2-methylpropane-2-sulfinamide
null
null
null
InChI=1S/C27H24ClF3O4/c1-3-13-10-18(34-19-8-7-17(28)12-20(19)35-27(29,30)31)11-14(4-2)21(13)24-25(32)22-15-5-6-16(9-15)23(22)26(24)33/h5-8,10-12,15-16,22-23,32H,3-4,9H2,1-2H3
AZMOLHXDCOFBEF-UHFFFAOYSA-N
CCC1=CC(OC2=C(OC(F)(F)F)C=C(Cl)C=C2)=CC(CC)=C1C1=C(O)C2C3CC(C=C3)C2C1=O
C27H24ClF3O4
null
null
4-{4-[4-chloro-2-(trifluoromethoxy)phenoxy]-2,6-diethylphenyl}-5-hydroxytricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C23H18F11N5O3S/c1-11(38(2)20(40)12-5-13(22(29,30)31)7-15(6-12)43(41)23(32,33)34)19-36-17(8-21(26,27)28)37-39(19)18-4-3-14(9-35-18)42-10-16(24)25/h3-7,9,11,16H,8,10H2,1-2H3
AZMPCMOGECRVKV-UHFFFAOYSA-N
CC(N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)F)[S](=O)C(F)(F)F)C1=NC(CC(F)(F)F)=NN1C1=CC=C(OCC(F)F)C=N1
C23H18F11N5O3S
CC(N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)F)S(=O)C(F)(F)F)C1=NC(CC(F)(F)F)=NN1C1=CC=C(OCC(F)F)C=N1
null
N-(1-{1-[5-(2,2-difluoroethoxy)pyridin-2-yl]-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethyl)-N-methyl-3-trifluoromethanesulfinyl-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C18H15FO3/c1-11-9-14(13-5-3-4-6-16(13)19)15-10-12(18(20)21-2)7-8-17(15)22-11/h3-11H,1-2H3
AZMRVBCKEYZATP-UHFFFAOYSA-N
CC1C=C(C2=C(O1)C=CC(=C2)C(=O)OC)C3=CC=CC=C3F
C18H15FO3
CC1C=C(C2=C(O1)C=CC(=C2)C(=O)OC)C3=CC=CC=C3F
methyl 4-(2-fluorophenyl)-2-methyl-2H-chromene-6-carboxylate
methyl 4-(2-fluorophenyl)-2-methyl-2H-chromene-6-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Neoflavene","Benzopyran","1-benzopyran","Alkyl aryl ether","Fluorobenzene","...
{"us":1}
null
InChI=1S/C13H5ClF4N4O2/c14-7-3-20-12(21-4-7)24-8-1-6(13(16,17)18)2-19-10(8)11-22-9(15)5-23-11/h1-5H
AZMSLLKYMBDEBY-UHFFFAOYSA-N
FC1=COC(=N1)C1=C(OC2=NC=C(Cl)C=N2)C=C(C=N1)C(F)(F)F
C13H5ClF4N4O2
null
null
5-chloro-2-{[2-(4-fluoro-1,3-oxazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C18H13ClF2N4/c1-10-17(13-5-4-12(19)8-14(13)20)18(25(2)24-10)23-16-6-3-11(9-22)7-15(16)21/h3-8,23H,1-2H3
AZMUGFAWFMRZSY-UHFFFAOYSA-N
CN1N=C(C)C(=C1NC1=C(F)C=C(C=C1)C#N)C1=C(F)C=C(Cl)C=C1
C18H13ClF2N4
null
null
4-{[4-(4-chloro-2-fluorophenyl)-1,3-dimethyl-1H-pyrazol-5-yl]amino}-3-fluorobenzonitrile
null
null
null
InChI=1S/C23H25F3N2O4/c1-4-19-20(28-14(2)21(17-8-9-17)22(19)31-15(3)29)13-27-30-11-10-16-6-5-7-18(12-16)32-23(24,25)26/h5-7,12-13,17H,4,8-11H2,1-3H3
AZMWCBPWWLNOMP-UHFFFAOYSA-N
CCC1=C(OC(C)=O)C(C2CC2)=C(C)N=C1C=NOCCC1=CC(OC(F)(F)F)=CC=C1
C23H25F3N2O4
CCC1=C(OC(C)=O)C(C2CC2)=C(C)N=C1C=NOCCC1=CC(OC(F)(F)F)=CC=C1
null
3-cyclopropyl-5-ethyl-2-methyl-6-[({2-[3-(trifluoromethoxy)phenyl]ethoxy}imino)methyl]pyridin-4-yl acetate
null
null
null
InChI=1S/C14H11N3O3/c1-20-11-4-2-3-10-12(11)14(19)17(13(10)18)16-9-5-7-15-8-6-9/h2-8H,1H3,(H,15,16)
AZMWIJUSLRFCKP-UHFFFAOYSA-N
COC1=CC=CC2=C1C(=O)N(C2=O)NC3=CC=NC=C3
C14H11N3O3
COC1=CC=CC2=C1C(=O)N(C2=O)NC3=CC=NC=C3
4-methoxy-2-(pyridin-4-ylamino)isoindole-1,3-dione
4-methoxy-2-[(pyridin-4-yl)amino]-2,3-dihydro-1H-isoindole-1,3-dione
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004749","intermediateNodes":["CHEMONTID:0001820"],"kingdom":"CHEMONTI...
{"de":1,"ep":2,"jp":2,"wo":2}
null
InChI=1S/C16H12BrN3O/c17-13-11-2-1-3-12-15(11)20(9-8-19-16(12)21)14(13)10-4-6-18-7-5-10/h1-7H,8-9H2,(H,19,21)
AZMZEZVOSVDYDZ-UHFFFAOYSA-N
BrC1=C(N2CCNC(=O)C3=C2C1=CC=C3)C1=CC=NC=C1
C16H12BrN3O
null
null
3-bromo-2-(pyridin-4-yl)-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C19H21BrF8N2O/c1-4-11-6-14(12(20)7-13(11)29-10-30(3)5-2)31-9-16(18(23,24)25)8-15(16)17(21,22)19(26,27)28/h6-7,10,15H,4-5,8-9H2,1-3H3
AZNFICOPJUFLLB-UHFFFAOYSA-N
CCN(C)C=NC1=C(CC)C=C(OCC2(CC2C(F)(F)C(F)(F)F)C(F)(F)F)C(Br)=C1
C19H21BrF8N2O
null
null
N'-(5-bromo-2-ethyl-4-{[2-(1,1,2,2,2-pentafluoroethyl)-1-(trifluoromethyl)cyclopropyl]methoxy}phenyl)-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C23H26ClN5OS/c1-4-21-16(3)15-31(30)29(21)22-13-17(9-11-25-22)20-10-12-26-23(27-20)28(5-2)19-8-6-7-18(24)14-19/h6-14,16,21H,4-5,15H2,1-3H3
AZNHODOXUQZUMA-UHFFFAOYSA-N
CCC1C(C)C[S](=O)N1C1=CC(=CC=N1)C1=NC(=NC=C1)N(CC)C1=CC(Cl)=CC=C1
C23H26ClN5OS
null
null
2-(4-{2-[(3-chlorophenyl)(ethyl)amino]pyrimidin-4-yl}pyridin-2-yl)-3-ethyl-4-methyl-1λ⁴,2-thiazolidin-1-one
null
null
null
InChI=1S/C20H22ClN7O6/c1-13-8-23-15(10-22-13)20(30)34-19(18(29)25(2)33-3)27-7-6-26(17(27)12-28(31)32)11-14-4-5-16(21)24-9-14/h4-5,8-10,12,19H,6-7,11H2,1-3H3/b17-12+
AZNHQTRUXWUUKU-SFQUDFHCSA-N
CON(C)C(=O)C(OC(=O)C1=NC=C(C)N=C1)N1CCN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O
C20H22ClN7O6
null
null
[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidin-1-yl][methoxy(methyl)carbamoyl]methyl 5-methylpyrazine-2-carboxylate
null
null
null
InChI=1S/C15H20O2/c1-14(2)9-15(3,4)12-7-10(8-13(16)17)5-6-11(12)14/h5-7H,8-9H2,1-4H3,(H,16,17)
AZNIADCDQCUBMG-UHFFFAOYSA-N
CC1(CC(C2=C1C=CC(=C2)CC(=O)O)(C)C)C
C15H20O2
CC1(CC(C2=C1C=CC(=C2)CC(=O)O)(C)C)C
2-(1,1,3,3-tetramethyl-2H-inden-5-yl)acetic acid
2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)acetic acid
{"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000027","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Indane","Monocarboxylic acid or de...
{"ca":1,"ep":1,"jp":2,"us":2,"wo":1}
null
InChI=1S/C20H20N2O/c1-22-14-19(18-6-3-4-8-20(18)22)17(7-5-13-21)15-9-11-16(23-2)12-10-15/h3-4,6,8-12,14,17H,5,7H2,1-2H3
AZNLUGUGYRVOOV-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(CCC#N)C1=CN(C)C2=CC=CC=C12
C20H20N2O
null
null
4-(4-methoxyphenyl)-4-(1-methyl-1H-indol-3-yl)butanenitrile
null
null
null
InChI=1S/C10H9NO/c1-8-10(12-7-11-8)9-5-3-2-4-6-9/h2-7H,1H3/p+1
AZNMFVGFAFVVDA-UHFFFAOYSA-O
[H+].CC1=C(OC=N1)C1=CC=CC=C1
C10H10NO
null
null
hydrogen 4-methyl-5-phenyl-1,3-oxazole
null
null
null
InChI=1S/C17H19N3O3/c1-2-23-16(21)11-19-12-6-5-7-13(10-12)20-17(22)14-8-3-4-9-15(14)18/h3-10,19H,2,11,18H2,1H3,(H,20,22)
AZNMQRHPSROAJK-UHFFFAOYSA-N
CCOC(=O)CNC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2N
C17H19N3O3
CCOC(=O)CNC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2N
ethyl 2-[3-[(2-aminobenzoyl)amino]anilino]acetate
ethyl 2-{[3-(2-aminobenzamido)phenyl]amino}acetate
null
null
null
InChI=1S/C15H16ClF3N4O2S2/c1-3-10-20-23(15(25)22(10)14(18)19)12-9(17)7-8(16)13(26)21(12)6-5-11(24)27-4-2/h7,14H,3-6H2,1-2H3
AZNPTSKINULFTA-UHFFFAOYSA-N
CCSC(=O)CCN1C(=S)C(Cl)=CC(F)=C1N1N=C(CC)N(C(F)F)C1=O
C15H16ClF3N4O2S2
null
null
1-{5-chloro-1-[3-(ethylsulfanyl)-3-oxopropyl]-3-fluoro-6-sulfanylidene-1,6-dihydropyridin-2-yl}-4-(difluoromethyl)-3-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C8H7FINO/c9-5-8(12)11-7-4-2-1-3-6(7)10/h1-4H,5H2,(H,11,12)
AZOATWFEEZTGQF-UHFFFAOYSA-N
C1=CC=C(C(=C1)NC(=O)CF)I
C8H7FINO
C1=CC=C(C(=C1)NC(=O)CF)I
2-fluoro-N-(2-iodophenyl)acetamide
2-fluoro-N-(2-iodophenyl)acetamide
null
{"gb":1}
null
InChI=1S/C23H24F5N3/c1-3-7-17-14-29-15-18(8-4-2)21(17)31-12-11-20(30-31)19-10-6-5-9-16(19)13-22(24,25)23(26,27)28/h5-6,9-12,14-15H,3-4,7-8,13H2,1-2H3
AZOIBCBMXWBXSO-UHFFFAOYSA-N
CCCC1=CN=CC(CCC)=C1N1C=CC(=N1)C1=C(CC(F)(F)C(F)(F)F)C=CC=C1
C23H24F5N3
null
null
4-{3-[2-(2,2,3,3,3-pentafluoropropyl)phenyl]-1H-pyrazol-1-yl}-3,5-dipropylpyridine
null
null
null
InChI=1S/C28H22N6O/c35-28(21-9-3-1-4-10-21,22-11-5-2-6-12-22)19-31-26-23-13-7-8-14-24(23)32-25(33-26)20-17-30-27-29-15-16-34(27)18-20/h1-18,35H,19H2,(H,31,32,33)
AZOIYJBOBAXMMH-UHFFFAOYSA-N
C1=CC=C(C=C1)C(CNC2=NC(=NC3=CC=CC=C32)C4=CN5C=CN=C5N=C4)(C6=CC=CC=C6)O
C28H22N6O
C1=CC=C(C=C1)C(CNC2=NC(=NC3=CC=CC=C32)C4=CN5C=CN=C5N=C4)(C6=CC=CC=C6)O
2-[(2-imidazo[1,2-a]pyrimidin-6-ylquinazolin-4-yl)amino]-1,1-diphenylethanol
2-[(2-{imidazo[1,2-a]pyrimidin-6-yl}quinazolin-4-yl)amino]-1,1-diphenylethan-1-ol
null
{"wo":1,"us":1}
null
InChI=1S/C18H21N5O3S/c1-12(24)10-22-27(19,25)14-8-6-13(7-9-14)23-18-15-4-3-5-16(26-2)17(15)20-11-21-18/h3-9,11-12,24H,10H2,1-2H3,(H2,19,22,25)(H,20,21,23)/t12-,27+/m1/s1
AZOLXLYGHKVSSI-MUDIAHQHSA-N
COC1=CC=CC2=C1N=CN=C2NC1=CC=C(C=C1)[S@@](=N)(=O)NC[C@@H](C)O
C18H21N5O3S
COC1=CC=CC2=C1N=CN=C2NC1=CC=C(C=C1)S(=N)(=O)NCC(C)O
null
(S)-N-[(2R)-2-hydroxypropyl]-4-[(8-methoxyquinazolin-4-yl)amino]benzene-1-sulfonoimidamide
null
null
null
InChI=1S/C21H11F7N6O/c22-10-3-4-14(32-20(35)17-12(21(26,27)28)2-1-7-29-17)11(8-10)13-5-6-16(19(25)31-13)34-30-9-15(33-34)18(23)24/h1-9,18H,(H,32,35)
AZOMBSGVJGMEDO-UHFFFAOYSA-N
FC(F)C1=NN(N=C1)C1=CC=C(N=C1F)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC(F)=C1
C21H11F7N6O
null
null
N-(2-{5-[4-(difluoromethyl)-2H-1,2,3-triazol-2-yl]-6-fluoropyridin-2-yl}-4-fluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C13H7Cl2F6NOS/c14-7-1-2-11(12(15)3-7)13(23)22-9-4-8(16)5-10(6-9)24(17,18,19,20)21/h1-6H,(H,22,23)
AZOOGDSMDNXSBV-UHFFFAOYSA-N
FC1=CC(NC(=O)C2=C(Cl)C=C(Cl)C=C2)=CC(=C1)[S](F)(F)(F)(F)F
C13H7Cl2F6NOS
null
null
2,4-dichloro-N-[3-fluoro-5-(pentafluoro-λ⁶-sulfanyl)phenyl]benzamide
null
null
null
InChI=1S/C31H30ClF3N6O8S3/c1-5-52(46)22-20(13-36)39-41(23-19(32)11-16(14-37-23)31(33,34)35)24(22)38-28(44)48-26(27(50)51-18-9-7-6-8-10-18)47-25(43)21-12-17(42)15-40(21)29(45)49-30(2,3)4/h6-11,14,17,21,26,42H,5,12,15H2,1-4H3,(H,38,44)
AZOOMPHOJCTOCO-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)C(=S)SC2=CC=CC=C2)N(N=C1C#N)C1=C(Cl)C=C(C=N1)C(F)(F)F
C31H30ClF3N6O8S3
null
null
1-tert-butyl 2-{1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(ethanesulfinyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(phenylsulfanyl)-2-sulfanylideneethyl} 4-hydroxypyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C10H13As/c1-4-9-6-5-7-10(8-9)11(2)3/h4-8H,1H2,2-3H3
AZOSYAJZYUVQTQ-UHFFFAOYSA-N
C[As](C)C1=CC(C=C)=CC=C1
C10H13As
C[As](C)C1=CC=CC(=C1)C=C
(3-ethenylphenyl)-dimethylarsane
(3-ethenylphenyl)dimethylarsane
null
null
null