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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/C22H15F6N7O3S/c1-2-30-39(37,38)20-18(34-7-8-35-15(19(34)36)10-16(32-35)22(26,27)28)31-17-9-12(5-6-33(17)20)14-4-3-13(11-29-14)21(23,24)25/h3-11,30H,2H2,1H3
ARBYHTOHIWOHNC-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(C=N1)C(F)(F)F)N1C=CN2N=C(C=C2C1=O)C(F)(F)F
C22H15F6N7O3S
null
null
N-ethyl-2-[4-oxo-2-(trifluoromethyl)-4H,5H-pyrazolo[1,5-a]pyrazin-5-yl]-7-[5-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C25H32F5N3O5/c26-17-11-19(15-32(14-17)22(34)8-10-37-23-3-1-2-9-36-23)33(18-5-6-18)24(35)31-13-16-4-7-20(12-21(16)27)38-25(28,29)30/h4,7,12,17-19,23H,1-3,5-6,8-11,13-15H2,(H,31,35)/t17-,19+,23?/m0/s1
ARBZOZLIBCUVCA-SFMYHHMXSA-N
F[C@H]1C[C@H](CN(C1)C(=O)CCOC1CCCCO1)N(C1CC1)C(=O)NCC1=C(F)C=C(OC(F)(F)F)C=C1
C25H32F5N3O5
FC1CC(CN(C1)C(=O)CCOC1CCCCO1)N(C1CC1)C(=O)NCC1=C(F)C=C(OC(F)(F)F)C=C1
null
3-cyclopropyl-3-[(3R,5S)-5-fluoro-1-[3-(oxan-2-yloxy)propanoyl]piperidin-3-yl]-1-{[2-fluoro-4-(trifluoromethoxy)phenyl]methyl}urea
null
null
null
InChI=1S/C24H29ClFN3O4/c25-17-9-7-16(18(26)13-17)8-10-21(30)28-20(12-15-5-6-15)24(33)29-19(22(31)23(27)32)11-14-3-1-2-4-14/h7-10,13-15,19-20H,1-6,11-12H2,(H2,27,32)(H,28,30)(H,29,33)/b10-8+/t19?,20-/m0/s1
ARBZYTIRCLHKNG-AGGPBGAKSA-N
C1CCC(C1)CC(C(=O)C(=O)N)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/C3=C(C=C(C=C3)Cl)F
C24H29ClFN3O4
C1CCC(C1)CC(C(=O)C(=O)N)NC(=O)C(CC2CC2)NC(=O)C=CC3=C(C=C(C=C3)Cl)F
3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopentyl-2-oxobutanamide
3-[(2S)-2-[(2E)-3-(4-chloro-2-fluorophenyl)prop-2-enamido]-3-cyclopropylpropanamido]-4-cyclopentyl-2-oxobutanamide
null
null
null
InChI=1S/C20H20O2/c21-18-13-7-12-17(14-18)19(15-8-3-1-4-9-15)20(22)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2/t17-,19-/m1/s1
ARCFNOZUOCSVTN-NJPLCYPESA-N
[H][C@]1(CCCC(=O)C1)[C@H](C(=O)C1=CC=CC=C1)C1=CC=CC=C1
C20H20O2
[H]C1(CCCC(=O)C1)C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
null
(3R)-3-[(1S)-2-oxo-1,2-diphenylethyl]cyclohexan-1-one
null
null
null
InChI=1S/C29H38N2O3/c1-18(2)33-25-9-7-21(14-19(25)3)22-6-8-24-23(15-22)16-29(4,5)27(24)30-28(32)34-26-17-31-12-10-20(26)11-13-31/h6-9,14-15,18,20,26-27H,10-13,16-17H2,1-5H3,(H,30,32)/t26-,27+/m1/s1
ARCHCLGMZYLKRK-SXOMAYOGSA-N
CC1=C(C=CC(=C1)C2=CC3=C(C=C2)[C@@H](C(C3)(C)C)NC(=O)O[C@@H]4CN5CCC4CC5)OC(C)C
C29H38N2O3
CC1=C(C=CC(=C1)C2=CC3=C(C=C2)C(C(C3)(C)C)NC(=O)OC4CN5CCC4CC5)OC(C)C
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
(3S)-1-azabicyclo[2.2.2]octan-3-yl N-[(1R)-2,2-dimethyl-5-[3-methyl-4-(propan-2-yloxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
null
null
null
InChI=1S/C47H36N8/c1-46(2,3)30-9-17-35(18-10-30)55(36-19-11-31(12-20-36)47(4,5)6)34-15-7-28(8-16-34)39-24-41-40(23-29(39)25-48)53-44-37-21-13-32(26-49)51-42(37)43-38(45(44)54-41)22-14-33(27-50)52-43/h7-24H,1-6H3
ARCIWOGMPMTLMY-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=NC3=C(N=C2C=C1C#N)C1=CC=C(N=C1C1=NC(=CC=C31)C#N)C#N)C1=CC=C(C=C1)C(C)(C)C
C47H36N8
null
null
12-{4-[bis(4-tert-butylphenyl)amino]phenyl}quinoxalino[2,3-f]1,10-phenanthroline-3,6,11-tricarbonitrile
null
null
null
InChI=1S/C21H18Cl2N4S/c1-13-12-27(26-18(13)17-15(22)10-7-11-16(17)23)21(2,3)20-25-24-19(28-20)14-8-5-4-6-9-14/h4-12H,1-3H3
ARCJWQHMOKSYIA-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(Cl)C=CC=C1Cl)C(C)(C)C1=NN=C(S1)C1=CC=CC=C1
C21H18Cl2N4S
CC1=CN(N=C1C1=C(Cl)C=CC=C1Cl)C(C)(C)C1=NN=C(S1)C1=CC=CC=C1
null
2-{2-[3-(2,6-dichlorophenyl)-4-methyl-1H-pyrazol-1-yl]propan-2-yl}-5-phenyl-1,3,4-thiadiazole
null
null
null
InChI=1S/C32H28F2N8O2/c33-26-13-21(24-7-2-1-4-20(24)16-40-10-8-23(43)17-40)14-27(34)30(26)41-11-9-25-28(15-35)39-42(29(25)18-41)22-6-3-5-19(12-22)31-36-32(44)38-37-31/h1-7,12-14,23,43H,8-11,16-18H2,(H2,36,37,38,44)/t23-/m1/s1
ARCQNXSSBSGPHH-HSZRJFAPSA-N
O[C@@H]1CCN(CC2=C(C=CC=C2)C2=CC(F)=C(N3CCC4=C(C3)N(N=C4C#N)C3=CC(=CC=C3)C3=NNC(=O)N3)C(F)=C2)C1
C32H28F2N8O2
OC1CCN(CC2=C(C=CC=C2)C2=CC(F)=C(N3CCC4=C(C3)N(N=C4C#N)C3=CC(=CC=C3)C3=NNC(=O)N3)C(F)=C2)C1
null
6-(3,5-difluoro-2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-[1,1'-biphenyl]-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carbonitrile
null
null
null
InChI=1S/C22H28N4O4S/c1-13(20(28)26-30)16(10-14-11-24-12-31-14)21(29)25-18-15-4-2-3-5-17(15)22(19(18)27)6-8-23-9-7-22/h2-5,11-13,16,18-19,23,27,30H,6-10H2,1H3,(H,25,29)(H,26,28)/t13-,16+,18-,19-/m0/s1
ARCROPUPFVEQHN-BIGGFVEDSA-N
C[C@@H]([C@@H](CC1=CN=CS1)C(=O)N[C@@H]1[C@H](O)C2(CCNCC2)C2=CC=CC=C12)C(=O)NO
C22H28N4O4S
null
null
(2S,3R)-N-hydroxy-N'-[(2R,3S)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methyl-3-[(1,3-thiazol-5-yl)methyl]butanediamide
null
null
null
InChI=1S/C13H23N.ClH/c1-2-14-13-4-3-10-5-11(8-13)7-12(6-10)9-13;/h10-12,14H,2-9H2,1H3;1H
ARCSOOPCGDMIJV-UHFFFAOYSA-N
Cl.CCNC12CC3CC(CC(C3)CC1)C2
C13H24ClN
null
null
N-ethyltricyclo[4.3.1.1³,⁸]undecan-3-amine hydrochloride
null
null
null
InChI=1S/C22H17NO3S/c24-22-23(26-18-14-8-3-9-15-18)21(27)20(25-22)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19-20H
ARCWCUPGQNVKNO-UHFFFAOYSA-N
C1=CC=C(C=C1)C(C2C(=S)N(C(=O)O2)OC3=CC=CC=C3)C4=CC=CC=C4
C22H17NO3S
C1=CC=C(C=C1)C(C2C(=S)N(C(=O)O2)OC3=CC=CC=C3)C4=CC=CC=C4
5-benzhydryl-3-phenoxy-4-sulfanylidene-1,3-oxazolidin-2-one
5-(diphenylmethyl)-3-phenoxy-4-sulfanylidene-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C22H10O20/c23-13(24)3-1(4(14(25)26)8(18(33)34)11(21(39)40)7(3)17(31)32)2-5(15(27)28)9(19(35)36)12(22(41)42)10(20(37)38)6(2)16(29)30/h(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
ARCYMNOTWNVHJH-UHFFFAOYSA-N
C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C2=C(C(=C(C(=C2C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
C22H10O20
C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C2=C(C(=C(C(=C2C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
6-(2,3,4,5,6-pentacarboxyphenyl)benzene-1,2,3,4,5-pentacarboxylic acid
[1,1'-biphenyl]-2,2',3,3',4,4',5,5',6,6'-decacarboxylic acid
null
null
null
InChI=1S/C85H137N31O25/c1-44(118)66(78(137)108-53(22-12-34-101-85(96)97)80(139)115-35-13-23-60(115)76(135)102-42-63(121)103-54(81(140)141)18-6-8-30-87)114-75(134)59(43-117)113-70(129)51(20-10-32-99-83(92)93)105-71(130)56(37-45-15-3-2-4-16-45)112-77(136)61-24-14-36-116(61)79(138)52(21-11-33-100-84(94)95)107-69(128)49(17...
ARCZTSWKOXQTNR-SVJWVNESSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(O...
C85H137N31O25
null
null
(2S)-6-amino-2-(2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanoyl]pyr...
null
null
null
InChI=1S/C28H24N2O4/c1-28(2)27(31)25(20-14-15-29-24(16-20)32-3)26(34-28)19-9-12-22(13-10-19)33-17-21-11-8-18-6-4-5-7-23(18)30-21/h4-16H,17H2,1-3H3
ARDAHJFPNCMYJF-UHFFFAOYSA-N
COC1=CC(=CC=N1)C1=C(OC(C)(C)C1=O)C1=CC=C(OCC2=NC3=C(C=CC=C3)C=C2)C=C1
C28H24N2O4
null
null
4-(2-methoxypyridin-4-yl)-2,2-dimethyl-5-{4-[(quinolin-2-yl)methoxy]phenyl}-2,3-dihydrofuran-3-one
null
null
null
InChI=1S/C12H10ClNO4/c1-12(18-2,11(13)17)14-9(15)7-5-3-4-6-8(7)10(14)16/h3-6H,1-2H3/t12-/m1/s1
ARDBUHYLHGFZIK-GFCCVEGCSA-N
CO[C@@](C)(N1C(=O)C2=CC=CC=C2C1=O)C(Cl)=O
C12H10ClNO4
COC(C)(N1C(=O)C2=CC=CC=C2C1=O)C(Cl)=O
null
(2R)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methoxypropanoyl chloride
null
null
null
InChI=1S/C25H26F4N6OS/c1-6-15-12-17(22-16(7-2)23(26)30-33(22)4)14(3)11-21(15)37-13-18-19(25(27,28)29)9-8-10-20(18)35-24(36)34(5)31-32-35/h8-12H,6-7,13H2,1-5H3
ARDKNDPTMCQZRG-UHFFFAOYSA-N
CCC1=C(N(C)N=C1F)C1=CC(CC)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1C
C25H26F4N6OS
null
null
1-[2-({[2-ethyl-4-(4-ethyl-3-fluoro-1-methyl-1H-pyrazol-5-yl)-5-methylphenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H25N3O6/c1-16-15-32-22(33-16)9-4-10-28-23(18-6-2-5-17(11-18)13-26)27-14-21(24(28)30)25(31)34-20-8-3-7-19(29)12-20/h2,5-6,11-12,14,16,22H,3-4,7-10,15H2,1H3
ARDMBUGWSZYZAO-UHFFFAOYSA-N
CC1COC(CCCN2C(=O)C(=CN=C2C2=CC(=CC=C2)C#N)C(=O)OC2=CC(=O)CCC2)O1
C25H25N3O6
null
null
3-oxocyclohex-1-en-1-yl 2-(3-cyanophenyl)-1-[3-(4-methyl-1,3-dioxolan-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C21H20F4N4O5S/c1-4-35(31,32)19-15(16-26-9-14(10-27-16)33-11-21(24,25)20(22)23)28-17(34-19)12-5-7-13(8-6-12)18(30)29(2)3/h5-10,20H,4,11H2,1-3H3
ARDNANAOHXSICD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(O1)C1=CC=C(C=C1)C(=O)N(C)C)C1=NC=C(OCC(F)(F)C(F)F)C=N1
C21H20F4N4O5S
null
null
4-[5-(ethanesulfonyl)-4-[5-(2,2,3,3-tetrafluoropropoxy)pyrimidin-2-yl]-1,3-oxazol-2-yl]-N,N-dimethylbenzamide
null
null
null
InChI=1S/C29H30OS/c1-19(2)23-12-11-20(3)28-26(18-23)21(4)17-27(28)29(22-9-7-6-8-10-22)31-25-15-13-24(30-5)14-16-25/h6-19,29H,1-5H3
ARDQWAXYSOWQPT-UHFFFAOYSA-N
COC1=CC=C(SC(C2=CC(C)=C3C=C(C=CC(C)=C23)C(C)C)C2=CC=CC=C2)C=C1
C29H30OS
null
null
3-{[(4-methoxyphenyl)sulfanyl](phenyl)methyl}-1,4-dimethyl-7-(propan-2-yl)azulene
null
null
null
InChI=1S/C29H52N6O11/c1-8-14(5)21(26(42)31-18(29(45)46)10-11-19(38)39)34-27(43)22(15(6)9-2)33-25(41)20(13(3)4)32-28(44)23(16(7)37)35-24(40)17(30)12-36/h13-18,20-23,36-37H,8-12,30H2,1-7H3,(H,31,42)(H,32,44)(H,33,41)(H,34,43)(H,35,40)(H,38,39)(H,45,46)/t14-,15-,16+,17-,18-,20-,21-,22-,23-/m1/s1
ARDRTPUQAKCDLH-URZXLJHZSA-N
CC[C@@H](C)[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)N
C29H52N6O11
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CO)N
(2R)-2-[[(2R,3R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
null
null
null
null
InChI=1S/C16H15N3O4/c17-8-13-6-4-12(5-7-13)2-1-3-15-19-14(10-22-15)9-18-23-11-16(20)21/h4-7,9-10H,1-3,11H2,(H,20,21)
ARDWLQKQXVBJCE-UHFFFAOYSA-N
OC(=O)CON=CC1=COC(CCCC2=CC=C(C=C2)C#N)=N1
C16H15N3O4
null
null
2-{[({2-[3-(4-cyanophenyl)propyl]-1,3-oxazol-4-yl}methylidene)amino]oxy}acetic acid
null
null
null
InChI=1S/C21H15ClF3N3O5/c1-2-28-20(30)14(19(29)26-16-13(24)9-8-12(23)15(16)25)17(18(22)27-28)33-21(31)32-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,26,29)
ARDZMKYAJXYNNB-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)OCC2=CC=CC=C2)=C(C(=O)NC2=C(F)C(F)=CC=C2F)C1=O
C21H15ClF3N3O5
null
null
benzyl 3-chloro-1-ethyl-6-oxo-5-[(2,3,6-trifluorophenyl)carbamoyl]-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C12H16O4/c1-14-9-7-11(15-2)10(5-4-6-13)12(8-9)16-3/h6-8H,4-5H2,1-3H3
AREHVUYGACETQB-UHFFFAOYSA-N
COC1=CC(=C(C(=C1)OC)CCC=O)OC
C12H16O4
COC1=CC(=C(C(=C1)OC)CCC=O)OC
3-(2,4,6-trimethoxyphenyl)propanal
3-(2,4,6-trimethoxyphenyl)propanal
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0002434","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000138",...
null
null
InChI=1S/C23H29ClN4O5/c1-32-19-13-28(10-3-4-14-5-7-15(8-6-14)23(30)31)11-9-18(19)26-21(29)16-12-17(24)20(25)27-22(16)33-2/h5-8,12,18-19H,3-4,9-11,13H2,1-2H3,(H2,25,27)(H,26,29)(H,30,31)/t18-,19+/m1/s1
AREIZHHMMNRMEI-QINVSXPYSA-N
CO[C@H]1CN(CCCC2=CC=C(C=C2)C(O)=O)CC[C@H]1NC(=O)C1=C(OC)N=C(N)C(Cl)=C1
C23H29ClN4O5
COC1CN(CCCC2=CC=C(C=C2)C(O)=O)CCC1NC(=O)C1=C(OC)N=C(N)C(Cl)=C1
null
4-{3-[(3S,4R)-4-(6-amino-5-chloro-2-methoxypyridine-3-amido)-3-methoxypiperidin-1-yl]propyl}benzoic acid
null
null
null
InChI=1S/C16H17FN2O2/c1-3-10-19(2)16(21)13-8-9-14(18-15(13)20)11-4-6-12(17)7-5-11/h4-9H,3,10H2,1-2H3,(H,18,20)
AREKAIPNZPPRGA-UHFFFAOYSA-N
CCCN(C)C(=O)C1=CC=C(NC1=O)C2=CC=C(C=C2)F
C16H17FN2O2
CCCN(C)C(=O)C1=CC=C(NC1=O)C2=CC=C(C=C2)F
6-(4-fluorophenyl)-N-methyl-2-oxo-N-propyl-1H-pyridine-3-carboxamide
6-(4-fluorophenyl)-N-methyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C16H10BrCl2FN2/c1-9-2-5-11(6-3-9)22-14(15(17)21-16(22)19)12-7-4-10(20)8-13(12)18/h2-8H,1H3
AREKKHDYKKMPSF-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1C(Cl)=NC(Br)=C1C1=C(Cl)C=C(F)C=C1
C16H10BrCl2FN2
null
null
4-bromo-2-chloro-5-(2-chloro-4-fluorophenyl)-1-(4-methylphenyl)-1H-imidazole
null
null
null
InChI=1S/C50H30N4/c1-3-13-33-29-35(22-21-31(33)11-1)47-50(52-44-18-8-7-17-43(44)51-47)54-46-20-10-6-16-38(46)40-26-27-41-42(49(40)54)28-25-39-37-15-5-9-19-45(37)53(48(39)41)36-24-23-32-12-2-4-14-34(32)30-36/h1-30H
ARELGMCOEZIEOP-UHFFFAOYSA-N
C1=CC=C2C(=C1)N(C1=C3C=CC4=C(N(C5=CC=CC=C45)C4=NC5=C(C=CC=C5)N=C4C4=CC5=C(C=CC=C5)C=C4)C3=CC=C21)C1=CC2=C(C=CC=C2)C=C1
C50H30N4
null
null
3-(naphthalen-2-yl)-15-[3-(naphthalen-2-yl)quinoxalin-2-yl]-3,15-diazahexacyclo[11.11.0.0²,¹⁰.0⁴,⁹.0¹⁴,²².0¹⁶,²¹]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
null
null
null
InChI=1S/C19H11Cl2F5N2O/c1-9-15(10-5-6-12(20)13(21)7-10)16(11-3-2-4-14(22)17(11)23)18(28-27-9)29-8-19(24,25)26/h2-7H,8H2,1H3
ARELNDAEKZCAMB-UHFFFAOYSA-N
CC1=C(C2=CC(Cl)=C(Cl)C=C2)C(=C(OCC(F)(F)F)N=N1)C1=C(F)C(F)=CC=C1
C19H11Cl2F5N2O
null
null
4-(3,4-dichlorophenyl)-5-(2,3-difluorophenyl)-3-methyl-6-(2,2,2-trifluoroethoxy)pyridazine
null
null
null
InChI=1S/C27H24N2O7/c1-17-8-7-15-28(16-17)23(24(30)19-9-5-4-6-10-19)21(18-11-13-20(14-12-18)29(33)34)22-25(31)35-27(2,3)36-26(22)32/h4-16,21,23H,1-3H3
ARENVGZXMQBLED-UHFFFAOYSA-N
CC1=C[N+](=CC=C1)C(C([C-]1C(=O)OC(C)(C)OC1=O)C1=CC=C(C=C1)[N](=O)=O)C(=O)C1=CC=CC=C1
C27H24N2O7
CC1=C[N+](=CC=C1)C(C([C-]1C(=O)OC(C)(C)OC1=O)C1=CC=C(C=C1)N(=O)=O)C(=O)C1=CC=CC=C1
null
2,2-dimethyl-5-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]-4,6-dioxo-1,3-dioxan-5-ide
null
null
null
InChI=1S/C51H66N10O18/c1-24(43(70)55-35(16-17-40(68)69)45(72)60-42(26(3)65)50(77)61-41(25(2)64)49(76)57-37(51(78)79)19-28-10-14-31(67)15-11-28)54-46(73)36(20-29-21-53-34-7-5-4-6-32(29)34)56-47(74)39(23-63)59-48(75)38(22-62)58-44(71)33(52)18-27-8-12-30(66)13-9-27/h4-15,21,24-26,33,35-39,41-42,53,62-67H,16-20,22-23,52H2,...
AREOGLBQZBNDRB-IZCHQEFLSA-N
[H]N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C51H66N10O18
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-4-{[(1S,2R)-1-{[(1S,2R)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C12H7BrIN5O2S/c1-20-6-4-16-12(17-5-6)21-9-7(14)2-3-15-8(9)10-18-11(13)22-19-10/h2-5H,1H3
ARERBQQHFMYGKA-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC=C2I)C2=NSC(Br)=N2)N=C1
C12H7BrIN5O2S
null
null
2-{[2-(5-bromo-1,2,4-thiadiazol-3-yl)-4-iodopyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C18H18N2O4/c21-15(14-9-5-7-12-6-1-2-8-13(12)14)19-20-16(22)18(17(23)24)10-3-4-11-18/h1-2,5-9H,3-4,10-11H2,(H,19,21)(H,20,22)(H,23,24)
ARESMPNCCXFZOZ-UHFFFAOYSA-N
OC(=O)C1(CCCC1)C(=O)NNC(=O)C1=CC=CC2=C1C=CC=C2
C18H18N2O4
OC(=O)C1(CCCC1)C(=O)NNC(=O)C1=CC=CC2=C1C=CC=C2
null
1-{[(naphthalen-1-yl)formohydrazido]carbonyl}cyclopentane-1-carboxylic acid
null
null
null
InChI=1S/C22H23ClO5.C4H11NO/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24;1-5(2)3-4-6/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26);6H,3-4H2,1-2H3/b2-1-;/t15-,21+,22+;/m1./s1
AREYDXLXXQFSHS-OJGXRUSNSA-N
CN(C)CCO.OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1C1=C(O)C=CC=C1)C1=C(Cl)C=CC=C1
C26H34ClNO6
null
null
(4Z)-6-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid; 2-(dimethylamino)ethan-1-ol
null
null
null
InChI=1S/C16H11FN4O/c17-11-3-1-2-4-12(11)21-16(22)10-5-6-13-14(9-10)20-15(19-13)7-8-18/h1-6,9H,7H2,(H,19,20)(H,21,22)
AREYLUJYLJEKJF-UHFFFAOYSA-N
FC1=C(NC(=O)C2=CC=C3N=C(CC#N)NC3=C2)C=CC=C1
C16H11FN4O
null
null
2-(cyanomethyl)-N-(2-fluorophenyl)-1H-1,3-benzodiazole-6-carboxamide
null
null
null
InChI=1S/C68H113N15O18S/c1-16-36(12)53(81-56(88)37(13)72-57(89)42(69)27-40-28-71-43-20-18-17-19-41(40)43)66(98)80-52(35(10)11)65(97)77-47(25-33(6)7)59(91)75-45(23-31(2)3)60(92)78-49(29-84)63(95)76-46(24-32(4)5)61(93)79-50(30-102)64(96)73-44(21-22-51(70)87)58(90)74-48(26-34(8)9)62(94)82-54(38(14)85)67(99)83-55(39(15)86)...
ARFCAUNVRFAPBU-WETSSKOWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C68H113N15O18S
null
null
(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-sulfanylpropanamido]-4-carbamoyl...
null
null
null
InChI=1S/C23H27NO4S/c1-13-8-14(2)20(15(3)9-13)24-16(4)12-29-23(24)21(25)17-10-18(26-5)22(28-7)19(11-17)27-6/h8-12,25H,1-7H3
ARFCGASXPZHJQT-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C(O)=C1SC=C(C)N1C1=C(C)C=C(C)C=C1C
C23H27NO4S
null
null
[4-methyl-3-(2,4,6-trimethylphenyl)-2,3-dihydro-1,3-thiazol-2-ylidene](3,4,5-trimethoxyphenyl)methanol
null
null
null
InChI=1S/C12H8N3O2P/c13-14-15-18(16)12-8-4-2-6-10(12)9-5-1-3-7-11(9)17-18/h1-8H
ARFDMXRAVMQDRR-UHFFFAOYSA-N
[N-]=[N+]=N[P]1(=O)OC2=CC=CC=C2C2=CC=CC=C12
C12H8N3O2P
null
null
9-azido-8-oxa-9λ⁵-phosphatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaen-9-one
null
null
null
InChI=1S/C37H25N5/c1-2-7-26(8-3-1)27-9-4-10-30(23-27)42-21-15-37(16-22-42)33-13-11-28(35-38-17-5-18-39-35)24-31(33)32-25-29(12-14-34(32)37)36-40-19-6-20-41-36/h1-25H
ARFGOXWOFZLWBP-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=CC(=C1)N1C=CC2(C=C1)C1=CC=C(C=C1C1=CC(=CC=C21)C1=NC=CC=N1)C1=NC=CC=N1
C37H25N5
C1=CC=C(C=C1)C1=CC=CC(=C1)N1C=CC2(C=C1)C1=CC=C(C=C1C1=CC(=CC=C21)C1=NC=CC=N1)C1=NC=CC=N1
null
1'-{[1,1'-biphenyl]-3-yl}-3,6-bis(pyrimidin-2-yl)-1'H-spiro[fluorene-9,4'-pyridine]
null
null
null
InChI=1S/C17H16F2N2O2/c1-10-6-12(4-5-20-10)21-8-14(15(9-21)17(22)23)13-3-2-11(18)7-16(13)19/h2-7,14-15H,8-9H2,1H3,(H,22,23)/t14-,15+/m0/s1
ARFHHGPOBCMFOP-LSDHHAIUSA-N
CC1=NC=CC(=C1)N2C[C@H]([C@@H](C2)C(=O)O)C3=C(C=C(C=C3)F)F
C17H16F2N2O2
CC1=NC=CC(=C1)N2CC(C(C2)C(=O)O)C3=C(C=C(C=C3)F)F
(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methylpyridin-4-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C24H28F3NS2/c1-4-17(5-2)22(6-3)30-23(28-21-13-8-7-12-20(21)25)14-15-29-19-11-9-10-18(16-19)24(26)27/h7-17,22,24H,4-6H2,1-3H3/b15-14-,28-23?
ARFHIBFCQBXLCS-BGOYOBAPSA-N
CCC(CC)C(CC)SC(\C=C/SC1=CC(=CC=C1)C(F)F)=NC1=C(F)C=CC=C1
C24H28F3NS2
null
null
(2Z)-3-{[3-(difluoromethyl)phenyl]sulfanyl}-1-[(4-ethylhexan-3-yl)sulfanyl]-N-(2-fluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C15H13/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15/h1-9H,10-11H2
ARFIZDNUAUNCDA-UHFFFAOYSA-N
C1CC2=CC=CC=C2[C]1C1=CC=CC=C1
C15H13
null
null
1-phenyl-2,3-dihydro-1H-inden-1-yl
null
null
null
InChI=1S/C26H31NO4/c1-17-7-6-8-18(2)24(17)25(28)31-20-11-12-26(13-14-27(3)23(26)16-20)19-9-10-21(29-4)22(15-19)30-5/h6-10,15-16,23H,11-14H2,1-5H3
ARFKTVSYGGZPBI-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C)C(=O)OC2=CC3C(CC2)(CCN3C)C4=CC(=C(C=C4)OC)OC
C26H31NO4
CC1=C(C(=CC=C1)C)C(=O)OC2=CC3C(CC2)(CCN3C)C4=CC(=C(C=C4)OC)OC
[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2,6-dimethylbenzoate
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indol-6-yl 2,6-dimethylbenzoate
null
null
null
InChI=1S/C26H17F12OP.C4H8O.Br.Ni/c27-23(28,29)14-7-15(24(30,31)32)10-18(9-14)40(21-6-5-13-3-1-2-4-20(13)22(21)39)19-11-16(25(33,34)35)8-17(12-19)26(36,37)38;1-2-4-5-3-1;;/h5-12,39H,1-4H2;1-4H2;;/q;;-1;+2/p-1
ARFMFRSOBCFTPF-UHFFFAOYSA-M
FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)[P]1(C2=C([O-][Ni++]1([Br-])[O]1CCCC1)C1=C(CCCC1)C=C2)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F |c:6,8,16,35,40,42,t:4,28,38,(2.68,5.05,;2.92,3.53,;1.4,3.29,;3.16,2.01,;4.44,3.77,;5,5.21,;6.52,5.45,;7.49,4.25,;6.93,2.81,;5.41,2.57,;7.56,1.41,;6.15,.78,;8.19,,;8.97,2.03,;7.07,6.89,;8.21,5.86,;9.55,6...
C30H24BrF12NiO2P
FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)[P]1(C2=C([O-][Ni++]1([Br-])[O]1CCCC1)C1=C(CCCC1)C=C2)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
null
null
null
null
null
InChI=1S/C23H25N2O8PS/c1-4-35(30,31)21-8-5-17(6-9-21)33-19-12-16(11-18(13-19)32-15(2)3)23(26)25-22-10-7-20(14-24-22)34(27,28)29/h5-15H,4H2,1-3H3,(H,24,25,26)(H2,27,28,29)
ARFNCGXYAJYXKV-UHFFFAOYSA-N
CCS(=O)(=O)C1=CC=C(C=C1)OC2=CC(=CC(=C2)C(=O)NC3=NC=C(C=C3)P(=O)(O)O)OC(C)C
C23H25N2O8PS
CCS(=O)(=O)C1=CC=C(C=C1)OC2=CC(=CC(=C2)C(=O)NC3=NC=C(C=C3)P(=O)(O)O)OC(C)C
[6-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-3-pyridinyl]phosphonic acid
(6-{3-[4-(ethanesulfonyl)phenoxy]-5-(propan-2-yloxy)benzamido}pyridin-3-yl)phosphonic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000178","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0000089","CHEMONTID:0001302","CHEMONTID:0004144","CHEMONTID:0000505","CHEMONTID:0001663","CHEMONTID:000...
{"us":3}
null
InChI=1S/C29H40N2O7/c1-7-8-18-31(24-16-14-23(15-17-24)26(32)35-20-19-30(5)6)25(37-28(34)38-29(2,3)4)27(33)36-21-22-12-10-9-11-13-22/h9-17,25H,7-8,18-21H2,1-6H3
ARFNKZKAVDQDHG-UHFFFAOYSA-N
CCCCN(C(OC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1)C1=CC=C(C=C1)C(=O)OCCN(C)C
C29H40N2O7
CCCCN(C(OC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1)C1=CC=C(C=C1)C(=O)OCCN(C)C
null
2-(dimethylamino)ethyl 4-{[2-(benzyloxy)-1-{[(tert-butoxy)carbonyl]oxy}-2-oxoethyl](butyl)amino}benzoate
null
null
null
InChI=1S/C19H17F2N3O4/c1-3-27-19(25)13-5-4-6-15(21)14(13)11-28-17-7-8-24(23-17)16-9-12(20)10-22-18(16)26-2/h4-10H,3,11H2,1-2H3
ARFOAECTWBMYAB-UHFFFAOYSA-N
CCOC(=O)C1=C(COC2=NN(C=C2)C2=C(OC)N=CC(F)=C2)C(F)=CC=C1
C19H17F2N3O4
null
null
ethyl 3-fluoro-2-({[1-(5-fluoro-2-methoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)benzoate
null
null
null
InChI=1S/C15H18N4.Au/c1-15(2,11-16-9-13-5-3-7-18-13)12-17-10-14-6-4-8-19-14;/h3-10H,11-12H2,1-2H3;/q-2;+3
ARFOSWVDFXPUKN-UHFFFAOYSA-N
CC1(C)C[N]2=CC3=CC=C[N-]3[Au+3]22[N-]3C=CC=C3C=[N]2C1
C15H18AuN4
CC1(C)C[N]2=CC3=CC=C[N-]3[Au+3]22[N-]3C=CC=C3C=[N]2C1
null
null
null
null
null
InChI=1S/C27H25N5O6/c28-25(34)24(14-17-4-2-1-3-5-17)31-23-8-6-18(27(35)30-10-12-38-13-11-30)15-21(23)29-26(31)20-16-19(33)7-9-22(20)32(36)37/h1-9,15-16,24,33H,10-14H2,(H2,28,34)/t24-/m0/s1
ARFVBIZTXICRCR-DEOSSOPVSA-N
NC(=O)[C@H](CC1=CC=CC=C1)N1C2=CC=C(C=C2N=C1C1=C(C=CC(O)=C1)[N](=O)=O)C(=O)N1CCOCC1
C27H25N5O6
null
null
(2S)-2-[2-(5-hydroxy-2-nitrophenyl)-5-(morpholine-4-carbonyl)-1H-1,3-benzodiazol-1-yl]-3-phenylpropanamide
null
null
null
InChI=1S/C8H11ClO/c1-2-5-8(10)6-3-4-7-9/h5H,1,3-4,6-7H2
ARFXMBDQCINERQ-UHFFFAOYSA-N
ClCCCCC(=O)C=C=C
C8H11ClO
null
null
8-chloroocta-1,2-dien-4-one
null
null
null
InChI=1S/C18H12BrNO3/c1-10-7-12(19)8-11-9-14-16(23-15(10)11)18(22)20(17(14)21)13-5-3-2-4-6-13/h2-9,16H,1H3
ARFZELFKGNPQEP-UHFFFAOYSA-N
CC1=C2OC3C(=O)N(C(=O)C3=CC2=CC(Br)=C1)C1=CC=CC=C1
C18H12BrNO3
null
null
7-bromo-5-methyl-2-phenyl-1H,2H,3H,3aH-chromeno[2,3-c]pyrrole-1,3-dione
null
null
null
InChI=1S/C55H41N5/c1-34-19-24-48-42(29-34)43-30-35(2)20-25-49(43)59(48)47-18-12-11-17-41(47)40-23-28-52(60-50-26-21-36(3)31-44(50)45-32-37(4)22-27-51(45)60)46(33-40)55-57-53(38-13-7-5-8-14-38)56-54(58-55)39-15-9-6-10-16-39/h5-33H,1-4H3
ARGAKWBHAUALIF-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C=C(C=C4)C5=CC=CC=C5N6C7=C(C=C(C=C7)C)C8=C6C=CC(=C8)C)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
C55H41N5
CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C=C(C=C4)C5=CC=CC=C5N6C7=C(C=C(C=C7)C)C8=C6C=CC(=C8)C)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
9-[2-[4-(3,6-dimethylcarbazol-9-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
9-[4'-(3,6-dimethyl-9H-carbazol-9-yl)-3'-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-2-yl]-3,6-dimethyl-9H-carbazole
null
null
null
InChI=1S/C12H11ClN2OS/c13-9-3-4-14-10-6-8(17-12(9)10)7-15-5-1-2-11(15)16/h3-4,6H,1-2,5,7H2
ARGDUKSQEXIQSI-UHFFFAOYSA-N
C1CC(=O)N(C1)CC2=CC3=NC=CC(=C3S2)Cl
C12H11ClN2OS
C1CC(=O)N(C1)CC2=CC3=NC=CC(=C3S2)Cl
1-[(7-chlorothieno[3,2-b]pyridin-2-yl)methyl]pyrrolidin-2-one
1-({7-chlorothieno[3,2-b]pyridin-2-yl}methyl)pyrrolidin-2-one
null
null
null
InChI=1S/C32H28S9.F6P/c1-5-33-29-30(34-6-2)39-27(38-29)23-19-15-11-9-13-17(19)21-22-18-14-10-12-16-20(18)24(26(22)37-25(21)23)28-40-31(35-7-3)32(41-28)36-8-4;1-7(2,3,4,5)6/h9-16H,5-8H2,1-4H3;/q;-1
ARGDUNCOPNVZLX-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].CCSC1=C(SCC)SC(S1)=C1C2=C(C3=CC=CC=C13)C1=C(S2)C(=C2SC(SCC)=C(SCC)S2)C2=CC=CC=C12
C32H28F6PS9
null
null
9,13-bis[4,5-bis(ethylsulfanyl)-2H-1,3-dithiol-2-ylidene]-11-thiapentacyclo[10.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C17H28N4O3/c1-11(2)14(15(22)19-24)20(5)16(23)17(7-6-8-17)13-9-21(10-18-13)12(3)4/h9-12,14,24H,6-8H2,1-5H3,(H,19,22)/t14-/m1/s1
ARGIERVYFPFJRK-CQSZACIVSA-N
CC(C)[C@@H](N(C)C(=O)C1(CCC1)C1=CN(C=N1)C(C)C)C(=O)NO
C17H28N4O3
CC(C)C(N(C)C(=O)C1(CCC1)C1=CN(C=N1)C(C)C)C(=O)NO
null
(2R)-N-hydroxy-3-methyl-2-(N-methyl-1-{1-[1-(propan-2-yl)-1H-imidazol-4-yl]cyclobutyl}formamido)butanamide
null
null
null
InChI=1S/C20H20BrNO5/c1-9-6-11(21)4-5-12(9)13-16(23)14-15(17(13)24)20(2)7-10(18(14)27-20)8-22-19(25)26-3/h4-7,14-15,18,23H,8H2,1-3H3,(H,22,25)
ARGIWDOHDCUAOF-UHFFFAOYSA-N
COC(=O)NCC1=CC2(C)OC1C1C2C(=O)C(=C1O)C1=C(C)C=C(Br)C=C1
C20H20BrNO5
COC(=O)NCC1=CC2(C)OC1C1C2C(=O)C(=C1O)C1=C(C)C=C(Br)C=C1
null
methyl N-{[4-(4-bromo-2-methylphenyl)-5-hydroxy-1-methyl-3-oxo-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-8-yl]methyl}carbamate
null
null
null
InChI=1S/C44H26N4O/c1-3-12-27(13-4-1)42-46-43(28-14-5-2-6-15-28)48-44(47-42)37-23-31(35-22-29-16-7-8-18-32(29)33-19-9-10-20-34(33)35)25-40-41(37)36-26-38-30(17-11-21-45-38)24-39(36)49-40/h1-26H
ARGNSHUOKFGRRL-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C(=CC(=C3)C5=CC6=CC=CC=C6C7=CC=CC=C75)OC8=C4C=C9C(=C8)C=CC=N9)C1=CC=CC=C1
C44H26N4O
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C(=CC(=C3)C5=CC6=CC=CC=C6C7=CC=CC=C75)OC8=C4C=C9C(=C8)C=CC=N9)C1=CC=CC=C1
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-g]quinoline
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(phenanthren-9-yl)-17-oxa-7-azatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C18H15NO/c1-14-9-11-15(12-10-14)20-18-8-3-2-6-16(18)17-7-4-5-13-19-17/h2-13H,1H3
ARGOLAPLEGDPRT-UHFFFAOYSA-N
CC1=CC=C(OC2=C(C=CC=C2)C2=CC=CC=N2)C=C1
C18H15NO
CC1=CC=C(OC2=C(C=CC=C2)C2=CC=CC=N2)C=C1
null
2-[2-(4-methylphenoxy)phenyl]pyridine
null
null
null
InChI=1S/C21H14ClF3N4O4/c1-32-15-6-5-13(33-21(23,24)25)8-14(15)17-18(30)28-7-3-2-4-16(28)29(19(17)31)11-12-9-26-20(22)27-10-12/h2-10H,11H2,1H3
ARGOLRNISXGQES-UHFFFAOYSA-N
COC1=C(C=C(OC(F)(F)F)C=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)N=C2)C1=O
C21H14ClF3N4O4
null
null
1-[(2-chloropyrimidin-5-yl)methyl]-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C16H19NO5/c18-12(10-17-5-7-20-8-6-17)11-21-15-9-16(19)22-14-4-2-1-3-13(14)15/h1-4,9,12,18H,5-8,10-11H2
ARHAGSCPEROKGD-UHFFFAOYSA-N
C1COCCN1CC(COC2=CC(=O)OC3=CC=CC=C32)O
C16H19NO5
C1COCCN1CC(COC2=CC(=O)OC3=CC=CC=C32)O
4-(2-hydroxy-3-morpholin-4-ylpropoxy)chromen-2-one
4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-2H-chromen-2-one
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0000128","CHEMONTID:0000481","CHEMONTID:0002448","CHEMONTID:0000392","CHEMONTID:0003891","CHEMONTID:0004144","CHEMONTID:0001897","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0001167","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000455...
null
null
InChI=1S/C44H26N4O/c1-2-9-29-22-32(20-17-27(29)8-1)42-46-43(48-44(47-42)38-14-7-13-37-36-12-5-6-15-40(36)49-41(37)38)33-21-18-28-16-19-31(23-35(28)24-33)39-25-30-10-3-4-11-34(30)26-45-39/h1-26H
ARHBJTBSXBAZIY-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=NC(=NC(=N3)C4=CC=CC5=C4OC6=CC=CC=C56)C7=CC8=C(C=CC(=C8)C9=CC1=CC=CC=C1C=N9)C=C7
C44H26N4O
C1=CC=C2C=C(C=CC2=C1)C3=NC(=NC(=N3)C4=CC=CC5=C4OC6=CC=CC=C56)C7=CC8=C(C=CC(=C8)C9=CC1=CC=CC=C1C=N9)C=C7
3-[7-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]isoquinoline
3-{7-[4-(naphthalen-2-yl)-6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,3,5-triazin-2-yl]naphthalen-2-yl}isoquinoline
null
null
null
InChI=1S/C25H32N4/c1-18(2)23-13-22(23)11-8-19-6-9-21(10-7-19)24(29-28-16-25(3,4)5)12-20-14-26-17-27-15-20/h6-7,9-10,14-15,17-18,22-23,28H,12-13,16H2,1-5H3
ARHCILGMARPJET-UHFFFAOYSA-N
CC(C)C1CC1C#CC1=CC=C(C=C1)C(CC1=CN=CN=C1)=NNCC(C)(C)C
C25H32N4
null
null
5-{2-[2-(2,2-dimethylpropyl)hydrazin-1-ylidene]-2-(4-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}phenyl)ethyl}pyrimidine
null
null
null
InChI=1S/C15H10F2N2O/c1-9-2-4-10(5-3-9)14-18-19-15(20-14)12-7-6-11(16)8-13(12)17/h2-8H,1H3
ARHGGXSYPXOVAV-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NN=C(O1)C1=C(F)C=C(F)C=C1
C15H10F2N2O
null
null
2-(2,4-difluorophenyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
null
null
null
InChI=1S/C44H78N12O13/c1-8-23(5)34(54-39(63)29(20-33(48)59)52-41(65)31-14-12-18-56(31)43(67)25(7)49-36(60)26(46)15-16-32(47)58)42(66)50-27(13-10-11-17-45)37(61)51-28(19-22(3)4)38(62)53-30(21-57)40(64)55-35(44(68)69)24(6)9-2/h22-31,34-35,57H,8-21,45-46H2,1-7H3,(H2,47,58)(H2,48,59)(H,49,60)(H,50,66)(H,51,61)(H,52,65)(H,5...
ARHGJQXNJPOLSQ-KKYHKPCUSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(O)=O
C44H78N12O13
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-methylpentanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C27H34N2O3S2/c1-19-6-7-20(2)25(18-19)34-26(16-17-33-24-14-10-22(11-15-24)29(30)31)28-21-8-12-23(13-9-21)32-27(3,4)5/h8-17,19-20,25H,6-7,18H2,1-5H3/b17-16+,28-26?
ARHGMDRWRIYMDN-WJOAWRPDSA-N
CC1CCC(C)C(C1)SC(\C=C\SC1=CC=C(C=C1)[N](=O)=O)=NC1=CC=C(OC(C)(C)C)C=C1
C27H34N2O3S2
null
null
(2E)-N-[4-(tert-butoxy)phenyl]-1-[(2,5-dimethylcyclohexyl)sulfanyl]-3-[(4-nitrophenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H23F3N4O3/c1-5-7-17(30)31-18-15(20(2,3)4)11-16(29)28(18)19-25-12-27(26-19)14-9-6-8-13(10-14)21(22,23)24/h6,8-12,18H,5,7H2,1-4H3
ARHJRDWNCFGQDA-UHFFFAOYSA-N
CCCC(=O)OC1N(C(=O)C=C1C(C)(C)C)C1=NN(C=N1)C1=CC(=CC=C1)C(F)(F)F
C21H23F3N4O3
null
null
3-tert-butyl-5-oxo-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}-2,5-dihydro-1H-pyrrol-2-yl butanoate
null
null
null
InChI=1S/C42H74N12O15S/c1-19(2)14-25(50-40(66)32(20(3)4)54-41(67)33(21(5)6)53-34(60)22(44)15-29(45)56)37(63)52-28(18-55)39(65)48-24(11-13-70-7)36(62)49-26(17-31(58)59)38(64)47-23(10-8-9-12-43)35(61)51-27(42(68)69)16-30(46)57/h19-28,32-33,55H,8-18,43-44H2,1-7H3,(H2,45,56)(H2,46,57)(H,47,64)(H,48,65)(H,49,62)(H,50,66)(H,...
ARHJVOZIZPYJBX-HFELWZQXSA-N
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(O)=O
C42H74N12O15S
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]hexanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C20H16Br2N2O2/c1-13(2)16-7-4-8-17(20(22)25)18(16)12-26-19-9-10-24(23-19)15-6-3-5-14(21)11-15/h3-11H,1,12H2,2H3
ARHPYUSLAPYGRH-UHFFFAOYSA-N
CC(=C)C1=CC=CC(C(Br)=O)=C1COC1=NN(C=C1)C1=CC(Br)=CC=C1
C20H16Br2N2O2
null
null
2-({[1-(3-bromophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(prop-1-en-2-yl)benzoyl bromide
null
null
null
InChI=1S/C16H18N2O2/c19-14(11-5-6-11)18-9-7-16(8-10-18)12-3-1-2-4-13(12)17-15(16)20/h1-4,11H,5-10H2,(H,17,20)
ARHRZQQRZXMQRP-UHFFFAOYSA-N
C1CC1C(=O)N2CCC3(CC2)C4=CC=CC=C4NC3=O
C16H18N2O2
C1CC1C(=O)N2CCC3(CC2)C4=CC=CC=C4NC3=O
1'-(cyclopropanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
1'-cyclopropanecarbonyl-1,2-dihydrospiro[indole-3,4'-piperidin]-2-one
null
null
null
InChI=1S/C15H12N2O3/c1-3-20-10-7-17-13-11(8(10)2)14(18)9-5-4-6-16-12(9)15(13)19/h4-7H,3H2,1-2H3
ARHSSTNFYCORCW-UHFFFAOYSA-N
CCOC1=CN=C2C(=O)C3=NC=CC=C3C(=O)C2=C1C
C15H12N2O3
CCOC1=CN=C2C(=C1C)C(=O)C3=C(C2=O)N=CC=C3
3-ethoxy-4-methylpyrido[3,2-g]quinoline-5,10-dione
3-ethoxy-4-methyl-5H,10H-pyrido[3,2-g]quinoline-5,10-dione
null
null
null
InChI=1S/C30H32N6O3/c1-39-20-30(11-15-35(19-30)18-27(37)36-14-10-21-4-2-3-5-23(21)17-36)29(38)32-24-6-7-26-25(16-24)28(34-33-26)22-8-12-31-13-9-22/h2-9,12-13,16H,10-11,14-15,17-20H2,1H3,(H,32,38)(H,33,34)
ARHUFYQIQOOFCN-UHFFFAOYSA-N
COCC1(CCN(CC(=O)N2CCC3=CC=CC=C3C2)C1)C(=O)NC1=CC=C2NN=C(C2=C1)C1=CC=NC=C1
C30H32N6O3
COCC1(CCN(CC(=O)N2CCC3=CC=CC=C3C2)C1)C(=O)NC1=CC=C2NN=C(C2=C1)C1=CC=NC=C1
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
3-(methoxymethyl)-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-N-[3-(pyridin-4-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0000080","CHEMONTID:0003282","CHEMONTID:0002256","CHEMONTID:0002448","CHEMONTID:0003449","CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000087","CHEMONTID:0001663","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000...
{"wo":1,"ep":1,"us":3}
null
InChI=1S/C20H26N2O6S/c1-2-10-29(26,27)13-22-18(14-6-3-4-7-14)21-12-17(19(22)24)20(25)28-16-9-5-8-15(23)11-16/h11-12,14H,2-10,13H2,1H3
ARHUKTCXHYXHHJ-UHFFFAOYSA-N
CCC[S](=O)(=O)CN1C(=O)C(=CN=C1C1CCCC1)C(=O)OC1=CC(=O)CCC1
C20H26N2O6S
null
null
3-oxocyclohex-1-en-1-yl 2-cyclopentyl-6-oxo-1-[(propane-1-sulfonyl)methyl]-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C23H26BrCl2N3O/c1-2-3-4-5-6-23(30)27-15-19-14-22(16-7-9-17(24)10-8-16)29(28-19)21-12-11-18(25)13-20(21)26/h7-13,22H,2-6,14-15H2,1H3,(H,27,30)
ARHUQAZCTKIJMN-UHFFFAOYSA-N
CCCCCCC(=O)NCC1=NN(C(C1)C2=CC=C(C=C2)Br)C3=C(C=C(C=C3)Cl)Cl
C23H26BrCl2N3O
CCCCCCC(=O)NCC1=NN(C(C1)C2=CC=C(C=C2)Br)C3=C(C=C(C=C3)Cl)Cl
N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]heptanamide
N-{[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl}heptanamide
{"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0001096","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0000088","CHEMONTID:0001663","CHEMONTID:0003295","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002564","...
{"wo":2}
null
InChI=1S/C13H10BrClN2O3S/c1-8-2-7-11(12(15)16-8)13(18)17-21(19,20)10-5-3-9(14)4-6-10/h2-7H,1H3,(H,17,18)
ARHVERBRASNVPZ-UHFFFAOYSA-N
CC1=NC(Cl)=C(C=C1)C(=O)N[S](=O)(=O)C1=CC=C(Br)C=C1
C13H10BrClN2O3S
Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c(Cl)n1
N-(4-bromophenyl)sulfonyl-2-chloro-6-methylpyridine-3-carboxamide
N-(4-bromobenzenesulfonyl)-2-chloro-6-methylpyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0002253","CHEMONTID:0004233","CHEMONTID:0004532","CHEMONTID:0004152","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000265","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C18H29N3O2/c1-23-16(22)18(14-19)17(15-20-21-18)12-10-8-6-4-2-3-5-7-9-11-13-17/h2-13,15H2,1H3
ARIAARFLLICMPI-UHFFFAOYSA-N
COC(=O)C1(N=NCC11CCCCCCCCCCCC1)C#N
C18H29N3O2
null
null
methyl 1-cyano-2,3-diazaspiro[4.12]heptadec-2-ene-1-carboxylate
null
null
null
InChI=1S/C25H28ClN5O3/c1-25(2,3)34-24(33)30-11-8-15-9-12-31(19(15)14-30)23-22-18(5-4-10-27-22)21(28-29-23)17-7-6-16(26)13-20(17)32/h4-7,10,13,15,19,32H,8-9,11-12,14H2,1-3H3/t15-,19-/m0/s1
ARIBCOUBTMOYOB-KXBFYZLASA-N
[H][C@]12CCN(C3=NN=C(C4=C(O)C=C(Cl)C=C4)C4=C3N=CC=C4)[C@@]1([H])CN(CC2)C(=O)OC(C)(C)C
C25H28ClN5O3
[H]C12CCN(C3=NN=C(C4=C(O)C=C(Cl)C=C4)C4=C3N=CC=C4)C1([H])CN(CC2)C(=O)OC(C)(C)C
null
tert-butyl (3aR,7aR)-1-[5-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-8-yl]-octahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
null
null
null
InChI=1S/C21H19BrF2N2O5/c1-3-30-18(27)9-14(13-6-4-5-7-17(13)22)16(10-25)12-8-15(20(28)29-2)19(26-11-12)31-21(23)24/h4-8,11,14,16,21H,3,9H2,1-2H3/t14-,16+/m0/s1
ARIBDBQYKMQDEU-GOEBONIOSA-N
CCOC(=O)C[C@H]([C@H](C#N)C1=CN=C(OC(F)F)C(=C1)C(=O)OC)C1=C(Br)C=CC=C1
C21H19BrF2N2O5
null
null
methyl 5-[(1S,2R)-2-(2-bromophenyl)-1-cyano-4-ethoxy-4-oxobutyl]-2-(difluoromethoxy)pyridine-3-carboxylate
null
null
null
InChI=1S/C14H20N6O3/c1-21-10-5-8(6-11(22-2)12(10)23-3)4-9-7-17-14(20-16)18-13(9)19-15/h5-7H,4,15-16H2,1-3H3,(H2,17,18,19,20)
ARIDIUFLVJPVMS-UHFFFAOYSA-N
COC1=CC(CC2=CNC(NC2=NN)=NN)=CC(OC)=C1OC
C14H20N6O3
null
null
2,4-dihydrazinylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine
null
null
null
InChI=1S/C27H31F6NS2/c1-5-7-8-16-25(4,6-2)36-24(34-21-11-9-20(10-12-21)26(28,29)30)15-17-35-22-13-14-23(19(3)18-22)27(31,32)33/h9-15,17-18H,5-8,16H2,1-4H3/b17-15+,34-24?
ARIHOCLUCRQHRU-AHCWTOCSSA-N
CCCCCC(C)(CC)SC(\C=C\SC1=CC(C)=C(C=C1)C(F)(F)F)=NC1=CC=C(C=C1)C(F)(F)F
C27H31F6NS2
null
null
(2E)-3-{[3-methyl-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(3-methyloctan-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C18H25N3OS.ClH/c1-15(2)23-12-17-11-18(20(3)22-17,13-21-10-9-19-14-21)16-7-5-4-6-8-16;/h4-10,14-15,17H,11-13H2,1-3H3;1H/t17-,18-;/m1./s1
ARIIMSOAVNCWGJ-CSFCUWNOSA-N
Cl.CC(C)SC[C@H]1C[C@](CN2C=CN=C2)(N(C)O1)C1=CC=CC=C1
C18H26ClN3OS
Cl.CC(C)SCC1CC(CN2C=CN=C2)(N(C)O1)C1=CC=CC=C1
null
(3S,5R)-3-[(1H-imidazol-1-yl)methyl]-2-methyl-3-phenyl-5-[(propan-2-ylsulfanyl)methyl]-1,2-oxazolidine hydrochloride
null
null
null
InChI=1S/C66H74N6O7.Cu/c1-51-41-57(53-15-7-3-8-16-53)45-63(67-51)65-47-59(55-19-11-5-12-20-55)43-61(69-65)49-72-26-31-76-35-33-73-28-23-71(24-29-74-34-36-77-32-27-72)25-30-75-37-38-78-39-40-79-50-62-44-60(56-21-13-6-14-22-56)48-66(70-62)64-46-58(42-52(2)68-64)54-17-9-4-10-18-54;/h3-22,41-48H,23-40,49-50H2,1-2H3;/q;+1
ARIKFAPPHPWYCI-UHFFFAOYSA-N
CC1=[N]2C(=CC(=C1)C1=CC=CC=C1)C1=CC(=CC3=[N]1[Cu+]21[N]2=C(C)C=C(C=C2C2=CC(=CC(CN4CCOCCOCCN(CCOCCOCCOC3)CCOCCOCC4)=[N]12)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C66H74CuN6O7
null
null
null
null
null
null
InChI=1S/C20H19F4N3O3/c1-3-29-19(18(28)26-11-16-5-4-15(21)10-25-16)9-17(27-30-19)13-6-12(2)7-14(8-13)20(22,23)24/h4-8,10H,3,9,11H2,1-2H3,(H,26,28)
ARIKSQOPGRHYEY-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(=CC(C)=C1)C(F)(F)F)C(=O)NCC1=CC=C(F)C=N1
C20H19F4N3O3
null
null
5-ethoxy-N-[(5-fluoropyridin-2-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C22H16F3N5O3S/c1-2-34(32,33)21-19(26-18-9-8-16(27-30(18)21)14-6-4-3-5-7-14)29-11-10-28-13-15(22(23,24)25)12-17(28)20(29)31/h3-13H,2H2,1H3
ARILOMMAICZIFT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C1=CC=CC=C1)N1C=CN2C=C(C=C2C1=O)C(F)(F)F
C22H16F3N5O3S
null
null
2-[3-(ethanesulfonyl)-6-phenylimidazo[1,2-b]pyridazin-2-yl]-7-(trifluoromethyl)-1H,2H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C17H17F7N2O2S2/c1-14(2,10-4-5-11(8-25)26-9-10)12(13(29)28-3)30(27)7-6-15(18,19)16(20,21)17(22,23)24/h4-5,9,12H,6-7H2,1-3H3
ARITXXYSYXITKU-UHFFFAOYSA-N
COC(=S)C([S](=O)CCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=CN=C(C=C1)C#N
C17H17F7N2O2S2
COC(=S)C(S(=O)CCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=CN=C(C=C1)C#N
null
methyl 3-(6-cyanopyridin-3-yl)-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-3-methylbutanethioate
null
null
null
InChI=1S/C20H20ClF4N3O4S/c1-19(2,17(30)26-10-7-32-8-10)9-33-14-5-13(12(22)4-11(14)21)28-16(29)6-15(20(23,24)25)27(3)18(28)31/h4-6,10H,7-9H2,1-3H3,(H,26,30)
ARIWMAHLUXPKHJ-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SCC(C)(C)C(=O)NC2COC2)=C(Cl)C=C1F
C20H20ClF4N3O4S
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SCC(C)(C)C(=O)NC2COC2)=C(Cl)C=C1F
null
3-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-2,2-dimethyl-N-(oxetan-3-yl)propanamide
null
null
null
InChI=1S/C14H17BrN4O/c15-11-1-2-12(16-7-11)18-13-17-8-14(20-13)9-19-5-3-10(14)4-6-19/h1-2,7,10H,3-6,8-9H2,(H,16,17,18)/t14-/m0/s1
ARJCOJIALDUDLU-AWEZNQCLSA-N
C1CN2CCC1[C@@]3(C2)CN=C(O3)NC4=NC=C(C=C4)Br
C14H17BrN4O
C1CN2CCC1C3(C2)CN=C(O3)NC4=NC=C(C=C4)Br
(3R)-N-(5-bromo-2-pyridinyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
(2R)-N-(5-bromopyridin-2-yl)-3'H-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazol]-5'-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000252","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0000084","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001231","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000...
{"wo":1,"us":5}
null
InChI=1S/C66H109N15O10S/c1-50(52-25-7-3-8-26-52)80(43-56(71)82)63(89)46-79(42-24-18-36-70)62(88)48-81(51(2)53-27-9-4-10-28-53)64(90)47-78(41-23-17-35-69)61(87)45-77(40-22-16-34-68)60(86)44-76(39-21-15-33-67)59(85)32-12-6-20-38-72-57(83)30-11-5-19-37-73-58(84)31-14-13-29-55-65-54(49-92-55)74-66(91)75-65/h3-4,7-10,25-28,...
ARJFUBUBWOFULP-MBRYJFLLSA-N
[H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)[C@@H](C)C3=CC=CC=C3)[C@@H](C)C3=CC=CC=C3)[C@@]1([H])NC(=O)N2
C66H109N15O10S
null
null
6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanamido)-N-(4-aminobutyl)-N-{[(4-aminobutyl)({[(4-aminobutyl)[({[(4-aminobutyl)({[(carbamoylmethyl)[(1S)-1-phenylethyl]carbamoyl]methyl})carbamoyl]methyl}[(1S)-1-phenylethyl]carbamoyl)methyl]carbamoyl]methyl})carbamoyl]methyl}hexanamide
null
null
null
InChI=1S/C19H15FN4O/c1-12-7-8-13(11-15(12)20)16-9-10-18-21-22-19(24(18)23-16)14-5-3-4-6-17(14)25-2/h3-11H,1-2H3
ARJJBNUTVIROPH-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN=C2C=CC(=NN12)C1=CC(F)=C(C)C=C1
C19H15FN4O
CC1=C(C=C(C=C1)C2=NN3C(=NN=C3C4=CC=CC=C4OC)C=C2)F
6-(3-fluoro-4-methylphenyl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
6-(3-fluoro-4-methylphenyl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
{"alternativeParents":["CHEMONTID:0003314","CHEMONTID:0002117","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:000415...
{"cn":1}
null
InChI=1S/C10H7FO3/c1-13-10(12)8-5-14-9-4-6(11)2-3-7(8)9/h2-5H,1H3
ARJJDURHZPHRNX-UHFFFAOYSA-N
COC(=O)C1=COC2=CC(F)=CC=C12
C10H7FO3
COC(=O)C1=COC2=C1C=CC(=C2)F
methyl 6-fluoro-1-benzofuran-3-carboxylate
methyl 6-fluoro-1-benzofuran-3-carboxylate
{"alternativeparents":["CHEMONTID:0004805","CHEMONTID:0004762","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000301","directparent":"CHEMONTID:0000301","intermediate...
null
null
InChI=1S/12CN.2Ir.10H3N.3Ni/c12*1-2;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;10*1H3;;;/q12*-1;2*+5;;;;;;;;;;;;;+2
ARJKFUUDPUNORD-UHFFFAOYSA-N
N#[C-][Ni++]([C-]#N)([C-]#N)[C-]#N.[NH3][Ir+5]([NH3])([NH3])([NH3])([NH3])[N]#[C-][Ni]([C-]#N)([C-]#N)[C-]#N.[NH3][Ir+5]([NH3])([NH3])([NH3])([NH3])[N]#[C-][Ni]([C-]#N)([C-]#N)[C-]#N
C12H30Ir2N22Ni3
null
null
null
null
null
null
InChI=1S/C27H32N4O8/c1-30(2)20-14-10-13-9-12-5-6-15(29-16(32)11-31-7-3-4-8-31)21(33)17(12)22(34)18(13)24(36)27(14,39)25(37)19(23(20)35)26(28)38/h5-6,13-14,20,33,35-36,39H,3-4,7-11H2,1-2H3,(H2,28,38)(H,29,32)/t13-,14-,20-,27-/m0/s1
ARJWQBQDLMDQCF-LEHLJAITSA-N
[H][C@@]12CC3=CC=C(NC(=O)CN4CCCC4)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
C27H32N4O8
null
null
(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
null
null
null
InChI=1S/C19H12F7IN4O/c20-12-9-10(7-8-28-17(32)11-3-1-2-4-13(11)27)5-6-14(12)31-29-15(18(21,22)23)16(30-31)19(24,25)26/h1-6,9H,7-8H2,(H,28,32)
ARJXQADZPVSRNV-UHFFFAOYSA-N
FC1=C(C=CC(CCNC(=O)C2=C(I)C=CC=C2)=C1)N1N=C(C(=N1)C(F)(F)F)C(F)(F)F
C19H12F7IN4O
null
null
N-(2-{4-[4,5-bis(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-3-fluorophenyl}ethyl)-2-iodobenzamide
null
null
null
InChI=1S/C25H21FN4O3S/c26-19-10-12-20(13-11-19)34(32,33)24-23(27-21-8-4-5-9-22(21)28-24)29-14-16-30(17-15-29)25(31)18-6-2-1-3-7-18/h1-13H,14-17H2
ARJYYLTYJJFDEM-UHFFFAOYSA-N
FC1=CC=C(C=C1)[S](=O)(=O)C1=NC2=C(C=CC=C2)N=C1N1CCN(CC1)C(=O)C1=CC=CC=C1
C25H21FN4O3S
null
null
2-(4-benzoylpiperazin-1-yl)-3-(4-fluorobenzenesulfonyl)quinoxaline
null
null
null
InChI=1S/C12H25N3O8.3ClH/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;;;/h4-11,16-20H,1-3,13-15H2;3*1H/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;/m1.../s1
ARKAHWPYWIAPMJ-VQNFKRBLSA-N
NC[C@H]1O[C@@](CN)(O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.Cl.Cl.Cl
C12H28Cl3N3O8
null
null
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(2S,3S,4S,5R)-2,5-bis(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}oxane-3,4,5-triol trihydrochloride
null
null
null
InChI=1S/C20H23NO/c1-19-15-21(2)14-18(22-19)13-20(19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3
ARKBYNZFGYDJMW-UHFFFAOYSA-N
CN1CC2CC(C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C1)O2
C20H23NO
CN1CC2CC(C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C1)O2
null
1,3-dimethyl-7,7-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane
null
null
null
InChI=1S/C18H15ClN6O4S/c1-24-18(26)25(23-22-24)14-4-3-5-15(27-2)12(14)9-28-17-13(19)6-11(7-21-17)29-16-8-20-10-30-16/h3-8,10H,9H2,1-2H3
ARKCIVFVXLAPFU-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(OC2=CN=CS2)C=N1
C18H15ClN6O4S
null
null
1-[2-({[3-chloro-5-(1,3-thiazol-5-yloxy)pyridin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H18O/c1-2-7-13(8-3-1)15-10-5-4-9-14(15)16-12-6-11-15/h1-3,7-9H,4-6,10-12H2
ARKHAUIDRBHOBK-UHFFFAOYSA-N
C1COC2=CCCCC2(C1)C1=CC=CC=C1
C15H18O
null
null
4a-phenyl-3,4,4a,5,6,7-hexahydro-2H-1-benzopyran
null
null
null
InChI=1S/C14H20N4S/c1-3-9-15-10-11-18-13(16-17(2)14(18)19)12-7-5-4-6-8-12/h4-8,15H,3,9-11H2,1-2H3
ARKJQQZRHZEMNE-UHFFFAOYSA-N
CCCNCCN1C(=S)N(C)N=C1C1=CC=CC=C1
C14H20N4S
CCCNCCN1C(=S)N(C)N=C1C1=CC=CC=C1
null
1-methyl-3-phenyl-4-[2-(propylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
null
null
null
InChI=1S/C27H43BrO2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-26(19,20)4)27(5)13-11-18(29)15-22(27)25(30)24(23)28/h16-17,19-24H,6-15H2,1-5H3/t17-,19-,20+,21+,22-,23+,24?,26-,27-/m1/s1
ARKKQRDDTYKASE-VRLROPJXSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(Br)C(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
C27H43BrO2
[H]C1(CCC2([H])C3([H])C(Br)C(=O)C4([H])CC(=O)CCC4(C)C3([H])CCC12C)C(C)CCCC(C)C
null
(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-bromo-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7-dione
null
null
null
InChI=1S/C65H110N18O28/c1-28(2)20-36(75-54(99)34(14-16-46(89)90)72-53(98)35(15-17-47(91)92)73-63(108)50(30(5)6)82-55(100)33(13-9-11-19-67)71-58(103)38(22-44(69)87)74-52(97)32(68)12-8-10-18-66)56(101)76-37(21-29(3)4)57(102)77-39(23-45(70)88)59(104)80-42(26-84)61(106)81-43(27-85)62(107)83-51(31(7)86)64(109)78-40(24-48(93...
ARKLQUPDFWXOJK-PJOSVBBBSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C65H110N18O28
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-[(2S)-2,6-diaminohexanamido]propanamido]hexanamido]-3-methylbutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxypropa...
null
null
null
InChI=1S/C12H14O2/c1-9-11(12(13)14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-/m1/s1
ARKQBRSTYFPLGS-FOONRALVSA-N
C[C@H]1OC(=O)[C@@H]1CCC1=CC=CC=C1
C12H14O2
null
null
(3R,4R)-4-methyl-3-(2-phenylethyl)oxetan-2-one
null
null
null