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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/C44H50N8O8S/c1-43(2,3)60-41(55)46-24-27-12-14-28(15-13-27)34-35-37-33(50(5)42(56)51(37)30-18-20-44(21-19-30,22-23-53)47-39(54)29-16-17-29)25-45-38(35)52(61(57,58)31-10-8-7-9-11-31)36(34)32-26-49(4)48-40(32)59-6/h7-15,23,25-26,29-30H,16-22,24H2,1-6H3,(H,46,55)(H,47,54)/t30-,44+/i5D3
AIVIEYWAEIEMDS-QZYHRUTJSA-N
[2H]C([2H])([2H])N1C(=O)N([C@H]2CC[C@](CC=O)(CC2)NC(=O)C2CC2)C2=C1C=NC1=C2C(=C(N1[S](=O)(=O)C1=CC=CC=C1)C1=CN(C)N=C1OC)C1=CC=C(CNC(=O)OC(C)(C)C)C=C1
C44H50N8O8S
[2H]C([2H])([2H])N1C(=O)N(C2CCC(CC=O)(CC2)NC(=O)C2CC2)C2=C1C=NC1=C2C(=C(N1S(=O)(=O)C1=CC=CC=C1)C1=CN(C)N=C1OC)C1=CC=C(CNC(=O)OC(C)(C)C)C=C1
null
tert-butyl N-({4-[10-(benzenesulfonyl)-11-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-5-(²H₃)methyl-4-oxo-3-[(1s,4s)-4-cyclopropaneamido-4-(2-oxoethyl)cyclohexyl]-3,5,8,10-tetraazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7,11-tetraen-12-yl]phenyl}methyl)carbamate
null
null
null
InChI=1S/C49H31N3S/c1-4-16-33(17-5-1)43-31-44(51-48(50-43)34-18-6-2-7-19-34)36-22-14-23-37(29-36)46-38-24-11-10-15-32(38)27-28-40(46)42-30-45-47(41-26-13-12-25-39(41)42)53-49(52-45)35-20-8-3-9-21-35/h1-31H
AIVJIBTXGVRFDW-UHFFFAOYSA-N
S1C(=NC2=C1C1=CC=CC=C1C(=C2)C1=C(C2=CC(=CC=C2)C2=NC(=NC(=C2)C2=CC=CC=C2)C2=CC=CC=C2)C2=C(C=CC=C2)C=C1)C1=CC=CC=C1
C49H31N3S
null
null
2,4-diphenyl-6-[3-(2-{2-phenylnaphtho[2,1-d][1,3]thiazol-5-yl}naphthalen-1-yl)phenyl]pyrimidine
null
null
null
InChI=1S/C32H30O12/c1-41-23-11-15(3-7-19(23)33)25-13-31(39,17-5-9-21(35)27(37)29(17)43-25)32(40)14-26(16-4-8-20(34)24(12-16)42-2)44-30-18(32)6-10-22(36)28(30)38/h3-12,25-26,33-40H,13-14H2,1-2H3
AIVKIGFKSJDDEL-UHFFFAOYSA-N
COC1=C(O)C=CC(=C1)C1CC(O)(C2=CC=C(O)C(O)=C2O1)C1(O)CC(OC2=C(O)C(O)=CC=C12)C1=CC(OC)=C(O)C=C1
C32H30O12
null
null
2-(4-hydroxy-3-methoxyphenyl)-4-[4,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4,7,8-triol
null
null
null
InChI=1S/C24H27N3O6/c1-5-33-23(30)17-10-11-18-20(14(17)2)22(29)27(15(3)21(25)28)24(31)26(18)13-12-16-8-6-7-9-19(16)32-4/h6-11,15H,5,12-13H2,1-4H3,(H2,25,28)
AIVPXXYQQROZPT-UHFFFAOYSA-N
CCOC(=O)C1=CC=C2N(CCC3=C(OC)C=CC=C3)C(=O)N(C(C)C(N)=O)C(=O)C2=C1C
C24H27N3O6
null
null
ethyl 3-(1-carbamoylethyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylate
null
null
null
InChI=1S/C22H35N3O9S/c1-7-33-19(27)14-17(20(15(2)3)23-21(28)34-22(4,5)6)24(12-13-26)35(31,32)18-11-9-8-10-16(18)25(29)30/h8-11,15,17,20,26H,7,12-14H2,1-6H3,(H,23,28)/t17-,20-/m0/s1
AIVSWHIBXNLHRH-PXNSSMCTSA-N
CCOC(=O)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)C(C)C)N(CCO)[S](=O)(=O)C1=C(C=CC=C1)[N](=O)=O
C22H35N3O9S
CCOC(=O)CC(C(NC(=O)OC(C)(C)C)C(C)C)N(CCO)S(=O)(=O)C1=C(C=CC=C1)N(=O)=O
null
ethyl (3S,4S)-4-{[(tert-butoxy)carbonyl]amino}-3-[N-(2-hydroxyethyl)2-nitrobenzenesulfonamido]-5-methylhexanoate
null
null
null
InChI=1S/C44H59FN2O12S/c1-11-32-44(8)35(46-40(52)58-44)26(4)33(48)24(2)23-42(6,59-41(53)54-20-12-14-28-16-18-29(19-17-28)31-15-13-21-60-31)37(27(5)36(50)43(7,45)39(51)56-32)57-38-34(49)30(47(9)10)22-25(3)55-38/h12-19,21,24-27,30,32,34-35,37-38,49H,11,20,22-23H2,1-10H3,(H,46,52)/b14-12+/t24-,25-,26+,27+,30+,32-,34-,35-,...
AIVUFFWUJUDOEG-OTGQAPPPSA-N
[H][C@]12NC(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H]2C)OC(=O)OC\C=C\C1=CC=C(C=C1)C1=CC=CS1
C44H59FN2O12S
null
null
(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-7-fluoro-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazol-11-yl (2E)-3-[4-(thiophen-2-yl)phenyl]prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C23H26ClNO3/c1-15-3-2-4-19-22(15)28-20(14-26)23(19)11-9-16(10-12-23)13-21(27)25-18-7-5-17(24)6-8-18/h2-8,16,20,26H,9-14H2,1H3,(H,25,27)
AEKLGNRCNIESPK-UHFFFAOYSA-N
CC1=C2C(=CC=C1)C3(CCC(CC3)CC(=O)NC4=CC=C(C=C4)Cl)C(O2)CO
C23H26ClNO3
CC1=C2C(=CC=C1)C3(CCC(CC3)CC(=O)NC4=CC=C(C=C4)Cl)C(O2)CO
N-(4-chlorophenyl)-2-[2-(hydroxymethyl)-7-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetamide
N-(4-chlorophenyl)-2-[2-(hydroxymethyl)-7-methyl-2H-spiro[1-benzofuran-3,1'-cyclohexan]-4'-yl]acetamide
null
null
null
InChI=1S/C16H13Cl3N6/c17-8-5-9(18)13(20-6-8)12-14(19)23-16-21-7-22-25(16)15(12)24-10-3-1-2-4-11(10)24/h5-7,10-11H,1-4H2
AEKLRUSFCFHTSA-UHFFFAOYSA-N
ClC1=CC(Cl)=C(N=C1)C1=C(N2C3CCCCC23)N2N=CN=C2N=C1Cl
C16H13Cl3N6
null
null
7-[5-chloro-6-(3,5-dichloropyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-7-azabicyclo[4.1.0]heptane
null
null
null
InChI=1S/C22H19Cl2N3O5/c1-26-16(12-7-5-6-8-12)20(28)27(22(26)31)18-14(23)11-15(24)19(25-18)32-17(21(29)30)13-9-3-2-4-10-13/h2-4,9-11,17H,5-8H2,1H3,(H,29,30)/t17-/m1/s1
AEKPGAZGXBOFED-QGZVFWFLSA-N
CN1C(=O)N(C(=O)C1=C1CCCC1)C1=C(Cl)C=C(Cl)C(O[C@@H](C(O)=O)C2=CC=CC=C2)=N1
C22H19Cl2N3O5
CN1C(=O)N(C(=O)C1=C1CCCC1)C1=C(Cl)C=C(Cl)C(OC(C(O)=O)C2=CC=CC=C2)=N1
null
(2R)-2-{[3,5-dichloro-6-(4-cyclopentylidene-3-methyl-2,5-dioxoimidazolidin-1-yl)pyridin-2-yl]oxy}-2-phenylacetic acid
null
null
null
InChI=1S/C12H11ClN6S2/c13-7-3-1-6(2-4-7)5-8(9-16-18-11(14)20-9)10-17-19-12(15)21-10/h1-4,8H,5H2,(H2,14,18)(H2,15,19)
AEKQHYXNQNVZTI-UHFFFAOYSA-N
NC1=NN=C(S1)C(CC1=CC=C(Cl)C=C1)C1=NN=C(N)S1
C12H11ClN6S2
C1=CC(=CC=C1CC(C2=NN=C(S2)N)C3=NN=C(S3)N)Cl
5-[1-(5-amino-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
5-[1-(5-amino-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
{"alternativeParents":["CHEMONTID:0004002","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C20H17N3O6S/c1-11-3-2-4-13(9-11)30(28,29)22-12-5-6-14-15(10-12)20(27)23(19(14)26)16-7-8-17(24)21-18(16)25/h2-6,9-10,16,22H,7-8H2,1H3,(H,21,24,25)
AEKTZPUSTZFQLE-UHFFFAOYSA-N
CC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)C(=O)N(C3=O)C4CCC(=O)NC4=O
C20H17N3O6S
CC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)C(=O)N(C3=O)C4CCC(=O)NC4=O
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylbenzenesulfonamide
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]-3-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C13H13F3O3/c1-8(17)19-10-3-4-11-9(7-10)5-6-18-12(11,2)13(14,15)16/h3-4,7H,5-6H2,1-2H3/t12-/m1/s1
AEKVTYPHESXBID-GFCCVEGCSA-N
CC(=O)OC1=CC=C2C(CCO[C@@]2(C)C(F)(F)F)=C1
C13H13F3O3
CC(=O)OC1=CC=C2C(CCOC2(C)C(F)(F)F)=C1
[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-6-yl] acetate
(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydro-1H-2-benzopyran-6-yl acetate
null
{"ca":2,"cn":2,"de":2,"ep":4,"in":1,"jp":3,"no":3,"us":3,"wo":3}
null
InChI=1S/C19H22ClNO3S/c1-3-4-13-24-19(16-7-9-17(20)10-8-16)14-21-25(22,23)18-11-5-15(2)6-12-18/h3-12,19,21H,13-14H2,1-2H3
AEKWLVPMTWTVGX-UHFFFAOYSA-N
CC=CCOC(CN[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=C(Cl)C=C1
C19H22ClNO3S
null
null
N-[2-(but-2-en-1-yloxy)-2-(4-chlorophenyl)ethyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C20H16N4O3S/c1-26-20(25)22-11-15-8-16(4-2-14(15)10-21)24-7-6-17(23-24)13-3-5-18-19(9-13)28-12-27-18/h2-9H,11-12H2,1H3,(H,22,25)
AELDYUUCCMNXGE-UHFFFAOYSA-N
COC(=O)NCC1=C(C=CC(=C1)N1C=CC(=N1)C1=CC=C2OCSC2=C1)C#N
C20H16N4O3S
null
null
methyl N-({5-[3-(2H-1,3-benzoxathiol-5-yl)-1H-pyrazol-1-yl]-2-cyanophenyl}methyl)carbamate
null
null
null
InChI=1S/C17H22N2O4S2/c1-3-23-12-7-8-13-14(11-12)24-16(18-13)25(21,22)19-15(20)17(2)9-5-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
AELHYCUCQYDOQK-UHFFFAOYSA-N
CCOC1=CC=C2N=C(SC2=C1)[S](=O)(=O)NC(=O)C1(C)CCCCC1
C17H22N2O4S2
null
null
N-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]-1-methylcyclohexane-1-carboxamide
null
null
null
InChI=1S/C22H16F3IN6O/c1-2-14-7-10-32(31-14)20-16(26)11-13(12-29-20)15-5-3-4-6-17(15)30-21(33)18-19(22(23,24)25)28-9-8-27-18/h3-12H,2H2,1H3,(H,30,33)
AELJGNXEKAVBMG-UHFFFAOYSA-N
CCC1=NN(C=C1)C1=NC=C(C=C1I)C1=C(NC(=O)C2=NC=CN=C2C(F)(F)F)C=CC=C1
C22H16F3IN6O
null
null
N-{2-[6-(3-ethyl-1H-pyrazol-1-yl)-5-iodopyridin-3-yl]phenyl}-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C46H82N16O19/c1-18(2)31(40(75)56-26(16-63)39(74)57-27(17-64)45(80)81)60-44(79)35(22(7)67)62-41(76)32(19(3)4)59-38(73)25(11-13-29(49)69)55-42(77)33(20(5)65)58-30(70)15-53-37(72)24(10-12-28(48)68)54-43(78)34(21(6)66)61-36(71)23(47)9-8-14-52-46(50)51/h18-27,31-35,63-67H,8-17,47H2,1-7H3,(H2,48,68)(H2,49,69)(H,53,7...
AELJIILSFGNYDO-QPNMHJJSSA-N
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
C46H82N16O19
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-hydroxypro...
null
null
null
InChI=1S/C24H26N2O4S/c1-5-25-21(27)14-30-19-11-10-17(12-18(19)24(2,3)4)20-13-26-22(31-20)15-6-8-16(9-7-15)23(28)29/h6-13H,5,14H2,1-4H3,(H,25,27)(H,28,29)
AELJUJPVXACDSD-UHFFFAOYSA-N
CCNC(=O)COC1=C(C=C(C=C1)C2=CN=C(S2)C3=CC=C(C=C3)C(=O)O)C(C)(C)C
C24H26N2O4S
CCNC(=O)COC1=C(C=C(C=C1)C2=CN=C(S2)C3=CC=C(C=C3)C(=O)O)C(C)(C)C
4-[5-[3-tert-butyl-4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]benzoic acid
4-(5-{3-tert-butyl-4-[(ethylcarbamoyl)methoxy]phenyl}-1,3-thiazol-2-yl)benzoic acid
null
null
null
InChI=1S/C29H23F6N5O3S/c1-3-44(42,43)27-26(36-25-7-6-21(14-39(25)27)40-9-8-16(2)37-40)22-15-38(20-4-5-20)23(13-24(22)41)17-10-18(28(30,31)32)12-19(11-17)29(33,34)35/h6-15,20H,3-5H2,1-2H3
AELMAXOMHALFDU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=CC(C)=N1)C1=CN(C2CC2)C(=CC1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C29H23F6N5O3S
null
null
2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclopropyl-5-[3-(ethanesulfonyl)-6-(3-methyl-1H-pyrazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C21H12N10O3/c1-7-16(8-2-13(1)19-22-25-28-32-19)31(17-9-3-14(4-10-17)20-23-26-29-33-20)18-11-5-15(6-12-18)21-24-27-30-34-21/h1-12H
AELUBHSSBOYNHP-UHFFFAOYSA-N
O1N=NN=C1C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=NN=NO1)C1=CC=C(C=C1)C1=NN=NO1
C21H12N10O3
null
null
4-(1,2,3,4-oxatriazol-5-yl)-N,N-bis[4-(1,2,3,4-oxatriazol-5-yl)phenyl]aniline
null
null
null
InChI=1S/C33H34ClFN4O5/c1-3-41-32(40)27-16-26-28(17-36-27)39(18-22-11-14-42-22)30(37-26)19-38-12-9-20(10-13-38)23-5-4-6-29-31(23)44-33(2,43-29)24-8-7-21(34)15-25(24)35/h4-8,15-17,20,22H,3,9-14,18-19H2,1-2H3/t22-,33-/m0/s1
AELYCDUMRGERNO-KATKFWMUSA-N
null
C33H34ClFN4O5
null
ethyl 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylate
ethyl 2-({4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-2H-1,3-benzodioxol-4-yl]piperidin-1-yl}methyl)-3-{[(2S)-oxetan-2-yl]methyl}-3H-imidazo[4,5-c]pyridine-6-carboxylate
null
null
null
InChI=1S/C21H20Br2F2N2O4S/c1-2-32(29)8-7-30-19(28)10-15(14-5-3-4-6-17(14)22)16(11-26)13-9-18(23)20(27-12-13)31-21(24)25/h3-6,9,12,15-16,21H,2,7-8,10H2,1H3/t15-,16+,32?/m0/s1
AEMBTMWSJXCYEL-YXOIUOLKSA-N
CC[S](=O)CCOC(=O)C[C@H]([C@H](C#N)C1=CN=C(OC(F)F)C(Br)=C1)C1=C(Br)C=CC=C1
C21H20Br2F2N2O4S
null
null
2-(ethanesulfinyl)ethyl (3R,4S)-4-[5-bromo-6-(difluoromethoxy)pyridin-3-yl]-3-(2-bromophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C26H33NOS2/c1-3-21-11-7-14-25(19-21)29-18-16-26(27-23-12-8-13-24(20-23)28-2)30-17-15-22-9-5-4-6-10-22/h7-8,11-14,16,18-20,22H,3-6,9-10,15,17H2,1-2H3/b18-16+,27-26?
AEMFFEIVFZJNFZ-QQAKHOLESA-N
CCC1=CC=CC(S\C=C\C(SCCC2CCCCC2)=NC2=CC(OC)=CC=C2)=C1
C26H33NOS2
null
null
(2E)-1-[(2-cyclohexylethyl)sulfanyl]-3-[(3-ethylphenyl)sulfanyl]-N-(3-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C18H18F3N3O/c1-22-10-11-23-15-8-4-5-9-16(15)24(17(23)25)12-13-6-2-3-7-14(13)18(19,20)21/h2-9,22H,10-12H2,1H3
AEMHJTUATIIYHL-UHFFFAOYSA-N
CNCCN1C(=O)N(CC2=C(C=CC=C2)C(F)(F)F)C2=CC=CC=C12
C18H18F3N3O
CNCCN1C(=O)N(CC2=C(C=CC=C2)C(F)(F)F)C2=CC=CC=C12
null
1-[2-(methylamino)ethyl]-3-{[2-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C16H12Cl2FN3O/c1-9-21-8-13(15(23)10-2-4-11(19)5-3-10)22(9)14-12(17)6-7-20-16(14)18/h2-8,15,23H,1H3
AEMHSLTZAOHRRT-UHFFFAOYSA-N
CC1=NC=C(C(O)C2=CC=C(F)C=C2)N1C1=C(Cl)N=CC=C1Cl
C16H12Cl2FN3O
null
null
[1-(2,4-dichloropyridin-3-yl)-2-methyl-1H-imidazol-5-yl](4-fluorophenyl)methanol
null
null
null
InChI=1S/C24H29F2N3O5S/c1-4-6-21(16-7-10-18(11-8-16)29(31)32)35(33,34)27-17-9-12-20-19(13-17)24(3,5-2)14-23(30)28(20)15-22(25)26/h7-13,21-22,27H,4-6,14-15H2,1-3H3
AEMIBEGWVKDXPV-UHFFFAOYSA-N
CCCC(C1=CC=C(C=C1)[N](=O)=O)[S](=O)(=O)NC1=CC=C2N(CC(F)F)C(=O)CC(C)(CC)C2=C1
C24H29F2N3O5S
null
null
N-[1-(2,2-difluoroethyl)-4-ethyl-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1-(4-nitrophenyl)butane-1-sulfonamide
null
null
null
InChI=1S/C16H8Cl2N2S2/c17-13-7-11(15(18)22-13)12-8-21-16(20-12)10-5-1-3-9-4-2-6-19-14(9)10/h1-8H
AEMJWHXTZZXLBM-UHFFFAOYSA-N
C1=CC2=C(C(=C1)C3=NC(=CS3)C4=C(SC(=C4)Cl)Cl)N=CC=C2
C16H8Cl2N2S2
C1=CC2=C(C(=C1)C3=NC(=CS3)C4=C(SC(=C4)Cl)Cl)N=CC=C2
4-(2,5-dichlorothiophen-3-yl)-2-quinolin-8-yl-1,3-thiazole
8-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]quinoline
{"alternativeParents":["CHEMONTID:0003482","CHEMONTID:0002634","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C19H21ClN10O3/c1-5-12-16(20)13(6-2)29(25-12)17-21-23-18(24-22-17)33-10-11-14(8-7-9-15(11)32-4)30-19(31)28(3)26-27-30/h7-9H,5-6,10H2,1-4H3
AEMLHISXQQTYFZ-UHFFFAOYSA-N
CCC1=NN(C(CC)=C1Cl)C1=NN=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=N1
C19H21ClN10O3
null
null
1-[2-({[6-(4-chloro-3,5-diethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16Cl2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h5-12H,1-4H2
AEMMPLQNIIFDAM-UHFFFAOYSA-N
ClC1=CC=C(C=C1)[C]1CC[C](CC1)C1=CC=C(Cl)C=C1
C18H16Cl2
null
null
null
null
null
null
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/i3D/hD
AEMRFAOFKBGASW-AMVILDFXSA-N
[2H]OCC(=O)O[2H]
C2H4O3
C(C(=O)O)O
deuterio 2-deuteriooxyacetate
2-[(²H)hydroxy]ethan(²H)oic acid
{"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001359","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001359","subst...
null
null
InChI=1S/C20H23BrN5O7P/c1-20(28)16(27)14(32-19(20)26-10-25-15-17(22)23-9-24-18(15)26)8-31-34(29)30-7-6-13(33-34)11-4-2-3-5-12(11)21/h2-5,9-10,13-14,16,19,27-28H,6-8H2,1H3,(H2,22,23,24)/t13-,14+,16+,19+,20+,34+/m0/s1
AEMSFWHPVZLBAK-SGTYRERRSA-N
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](O2)C2=C(Br)C=CC=C2)O[C@H]1N1C=NC2=C(N)N=CN=C12
C20H23BrN5O7P
CC1(O)C(O)C(COP2(=O)OCCC(O2)C2=C(Br)C=CC=C2)OC1N1C=NC2=C(N)N=CN=C12
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,4S)-4-(2-bromophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
(2R,4S)-2-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy}-4-(2-bromophenyl)-1,3,2λ⁵-dioxaphosphinan-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002259","CHEMONTID:0002203","CHEMONTID:0002987","CHEMONTID:0001541","CHEMONTID:0001262","CHEMONTID:0001098","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0000408","CHEMONTID:0004144","CHEMONTID:0001670","CHEMONTID:0001967","CHEMONTID:000...
{"us":1}
null
InChI=1S/C18H24Br2O2/c1-3-5-6-7-8-9-10-11-14-12-15(19)18(16(20)13-14)22-17(21)4-2/h4,12-13H,2-3,5-11H2,1H3
AEMSVTYSYDQNFR-UHFFFAOYSA-N
CCCCCCCCCC1=CC(=C(C(=C1)Br)OC(=O)C=C)Br
C18H24Br2O2
CCCCCCCCCC1=CC(=C(C(=C1)Br)OC(=O)C=C)Br
(2,6-dibromo-4-nonylphenyl) prop-2-enoate
2,6-dibromo-4-nonylphenyl prop-2-enoate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0004452","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002319","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":1,"cn":6,"ep":7,"tw":1,"us":12,"wo":6}
null
InChI=1S/C36H33O4P/c1-23(2)30-22-31-32-19-24(3)20-34(37-5)36(32)40-41(38-33(31)21-25(30)4)39-35-28(26-13-8-6-9-14-26)17-12-18-29(35)27-15-10-7-11-16-27/h6-23H,1-5H3
AEMXSDHMUGSWDZ-UHFFFAOYSA-N
CC1=CC2=C(C(=C1)OC)OP(OC3=C2C=C(C(=C3)C)C(C)C)OC4=C(C=CC=C4C5=CC=CC=C5)C6=CC=CC=C6
C36H33O4P
CC1=CC2=C(C(=C1)OC)OP(OC3=C2C=C(C(=C3)C)C(C)C)OC4=C(C=CC=C4C5=CC=CC=C5)C6=CC=CC=C6
6-(2,6-diphenylphenoxy)-8-methoxy-3,10-dimethyl-2-propan-2-ylbenzo[d][1,3,2]benzodioxaphosphepine
12-methoxy-5,14-dimethyl-9-({3-phenyl-[1,1'-biphenyl]-2-yl}oxy)-4-(propan-2-yl)-8,10-dioxa-9-phosphatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaene
null
{"wo":1,"ep":5,"us":1}
null
InChI=1S/C18H16Cl2N2S/c19-13-3-1-5-15(9-13)21-11-17-7-8-18(23-17)12-22-16-6-2-4-14(20)10-16/h1-10,21-22H,11-12H2
AENBYDDXORGWQR-UHFFFAOYSA-N
ClC1=CC=CC(NCC2=CC=C(CNC3=CC(Cl)=CC=C3)S2)=C1
C18H16Cl2N2S
Clc1cccc(NCc2ccc(CNc3cccc(Cl)c3)s2)c1
3-chloro-N-[[5-[(3-chloroanilino)methyl]thiophen-2-yl]methyl]aniline
3-chloro-N-[(5-{[(3-chlorophenyl)amino]methyl}thiophen-2-yl)methyl]aniline
null
null
null
InChI=1S/C27H44P2S/c1-20(2)27-26(29(23-15-7-8-16-23)24-17-9-10-18-24)25(19-30-27)28(21-11-3-4-12-21)22-13-5-6-14-22/h19-24H,3-18H2,1-2H3
AENCBDCXRXTEQN-UHFFFAOYSA-N
CC(C)C1=C(C(=CS1)P(C2CCCC2)C3CCCC3)P(C4CCCC4)C5CCCC5
C27H44P2S
CC(C)C1=C(C(=CS1)P(C2CCCC2)C3CCCC3)P(C4CCCC4)C5CCCC5
dicyclopentyl-(4-dicyclopentylphosphanyl-2-propan-2-ylthiophen-3-yl)phosphane
dicyclopentyl[4-(dicyclopentylphosphanyl)-2-(propan-2-yl)thiophen-3-yl]phosphane
null
null
null
InChI=1S/C13H12F4N4O2S/c1-18-10(21-24(22)6-5-14)8-3-2-4-9(7-8)11-19-12(23-20-11)13(15,16)17/h2-4,7H,5-6H2,1H3,(H,18,21)
AENHXHDOSTZCHM-UHFFFAOYSA-N
CN=C(N[S](=O)CCF)C1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C13H12F4N4O2S
null
null
N-(2-fluoroethanesulfinyl)-N'-methyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carboximidamide
null
null
null
InChI=1S/C24H31N3O3/c1-17-16-27(2)12-11-21(17)26-24(28)14-18-5-8-20(9-6-18)25-15-19-7-10-22(29-3)23(13-19)30-4/h5-10,13,25H,11-12,14-16H2,1-4H3,(H,26,28)
AENNHEYKKYOPQF-UHFFFAOYSA-N
CC1=C(CCN(C1)C)NC(=O)CC2=CC=C(C=C2)NCC3=CC(=C(C=C3)OC)OC
C24H31N3O3
CC1=C(CCN(C1)C)NC(=O)CC2=CC=C(C=C2)NCC3=CC(=C(C=C3)OC)OC
2-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]-N-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)acetamide
2-(4-{[(3,4-dimethoxyphenyl)methyl]amino}phenyl)-N-(1,5-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)acetamide
null
null
null
InChI=1S/C18H23NO.ClH/c20-18(17-11-5-3-6-12-17)13-7-1-2-8-14-19-15-9-4-10-16-19;/h3,5-6,11-12H,1,4,7,9-10,13-16H2;1H
AENOZUIJHFQLLA-UHFFFAOYSA-N
Cl.O=C(CCCC#CCN1CCCCC1)C1=CC=CC=C1
C18H24ClNO
null
null
1-phenyl-7-(piperidin-1-yl)hept-5-yn-1-one hydrochloride
null
null
null
InChI=1S/C16H13ClN2O3S/c17-16-9-14(10-22-16)23(20,21)19-8-7-15(18-19)13-5-3-12(4-6-13)11-1-2-11/h3-11H,1-2H2
AENSXAYTXWMACX-UHFFFAOYSA-N
ClC1=CC(=CO1)[S](=O)(=O)N1C=CC(=N1)C1=CC=C(C=C1)C1CC1
C16H13ClN2O3S
ClC1=CC(=CO1)S(=O)(=O)N1C=CC(=N1)C1=CC=C(C=C1)C1CC1
null
1-[(5-chlorofuran-3-yl)sulfonyl]-3-(4-cyclopropylphenyl)-1H-pyrazole
null
null
null
InChI=1S/C18H25N3O3S/c1-6-9-21-17(12(2)3)19-20-18(21)25-11-15(22)14-10-13(23-4)7-8-16(14)24-5/h7-8,10,12H,6,9,11H2,1-5H3
AENUORICOLJQPZ-UHFFFAOYSA-N
CCCN1C(SCC(=O)C2=C(OC)C=CC(OC)=C2)=NN=C1C(C)C
C18H25N3O3S
CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-(2,5-dimethoxyphenyl)-2-{[5-(propan-2-yl)-4-propyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C22H28N6O5/c23-15(22(31)32)6-7-33-10-14-8-16(19(30)18(14)29)28-12-27-17-20(25-11-26-21(17)28)24-9-13-4-2-1-3-5-13/h1-5,11-12,14-16,18-19,29-30H,6-10,23H2,(H,31,32)(H,24,25,26)/t14-,15+,16-,18-,19+/m1/s1
AENVHCDRQROXTO-DARIXABFSA-N
N[C@@H](CCOC[C@H]1C[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CC=C3)N=CN=C12)C(O)=O
C22H28N6O5
null
null
(2S)-2-amino-4-{[(1R,2R,3S,4R)-4-[6-(benzylamino)-9H-purin-9-yl]-2,3-dihydroxycyclopentyl]methoxy}butanoic acid
null
null
null
InChI=1S/C23H19F3N4O3/c24-23(25,26)33-19-9-7-18(8-10-19)29-22(32)30-20(21(31)28-12-11-27)14-15-5-6-16-3-1-2-4-17(16)13-15/h1-10,13,20H,12,14H2,(H,28,31)(H2,29,30,32)
AENVOHBJIKUFFE-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)CC(C(=O)NCC#N)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F
C23H19F3N4O3
C1=CC=C2C=C(C=CC2=C1)CC(C(=O)NCC#N)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F
N-(cyanomethyl)-3-naphthalen-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
N-(cyanomethyl)-3-(naphthalen-2-yl)-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)propanamide
null
{"ep":3,"us":1,"wo":3}
null
InChI=1S/C7H17N5S2/c1-12(2-4-13-6(8)9)3-5-14-7(10)11/h2-5H2,1H3,(H3,8,9)(H3,10,11)
AENVUEWPGMZQBK-UHFFFAOYSA-N
CN(CCSC(=N)N)CCSC(=N)N
C7H17N5S2
CN(CCSC(=N)N)CCSC(=N)N
2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate
bis[2-(carbamimidoylsulfanyl)ethyl](methyl)amine
{"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0003260","CHEMONTID:0003152","CHEMONTID:0004557","CHEMONTID:0000117","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001232","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Tertiary aliphatic a...
null
null
InChI=1S/C23H22ClF6N5O9S/c1-6-45(41)14-16(34(33-17(14)35(39)40)15-12(24)8-11(9-31-15)23(28,29)30)32-20(38)43-19(18(37)44-21(3,4)5)42-13(36)7-10(2)22(25,26)27/h7-9,19H,6H2,1-5H3,(H,32,38)
AENZEIHYDMZRTK-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C=C(C)C(F)(F)F)C(=O)OC(C)(C)C)N(N=C1[N](=O)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F
C23H22ClF6N5O9S
null
null
2-(tert-butoxy)-1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(ethanesulfinyl)-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxoethyl 4,4,4-trifluoro-3-methylbut-2-enoate
null
null
null
InChI=1S/C40H45N5O12S/c1-9-22-54-32-27(36(46)43-29-18-17-28(38(48)56-24-11-3)33(34(29)52-7)55-23-10-2)16-19-30(35(32)53-8)45-58(50,51)26-14-12-25(13-15-26)42-37(47)31(20-21-41)44-39(49)57-40(4,5)6/h9-19,31,45H,1-3,20,22-24H2,4-8H3,(H,42,47)(H,43,46)(H,44,49)/t31-/m0/s1
AEODKLLLTPIUNH-HKBQPEDESA-N
COC1=C(NC(=O)C2=C(OCC=C)C(OC)=C(N[S](=O)(=O)C3=CC=C(NC(=O)[C@H](CC#N)NC(=O)OC(C)(C)C)C=C3)C=C2)C=CC(C(=O)OCC=C)=C1OCC=C
C40H45N5O12S
COC1=C(NC(=O)C2=C(OCC=C)C(OC)=C(NS(=O)(=O)C3=CC=C(NC(=O)C(CC#N)NC(=O)OC(C)(C)C)C=C3)C=C2)C=CC(C(=O)OCC=C)=C1OCC=C
prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
prop-2-en-1-yl 4-(4-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyanopropanamido]benzenesulfonamido}-3-methoxy-2-(prop-2-en-1-yloxy)benzamido)-3-methoxy-2-(prop-2-en-1-yloxy)benzoate
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002347","CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0001350","CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003282","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:000158...
{"cn":1,"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C17H22N2O3/c20-15-17(8-4-10-18-15)9-5-11-19(13-17)16(21)22-12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,18,20)/t17-/m1/s1
AEOGBQUBHDBVPN-QGZVFWFLSA-N
C1C[C@]2(CCCN(C2)C(=O)OCC3=CC=CC=C3)C(=O)NC1
C17H22N2O3
C1CC2(CCCN(C2)C(=O)OCC3=CC=CC=C3)C(=O)NC1
benzyl (6R)-1-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
benzyl (6R)-7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
null
{"wo":1}
null
InChI=1S/C20H27NO4/c1-5-24-18(22)16-13-15(14-9-7-6-8-10-14)11-12-17(16)21-19(23)25-20(2,3)4/h6-12,15-17H,5,13H2,1-4H3,(H,21,23)/t15-,16+,17+/m1/s1
AEOIGVYYGQQQEI-LJFBMDCNSA-N
CCOC(=O)[C@H]1C[C@@H](C=C[C@@H]1NC(=O)OC(C)(C)C)C1=CC=CC=C1
C20H27NO4
null
null
ethyl (1S,2S,5S)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylcyclohex-3-ene-1-carboxylate
null
null
null
InChI=1S/C24H28N6O2/c1-29(2)11-12-30(3)24-19-13-17(18-14-25-26-15-18)9-10-20(19)27-23(28-24)16-32-22-8-6-5-7-21(22)31-4/h5-10,13-15H,11-12,16H2,1-4H3,(H,25,26)
AEOLTPCILSQBMG-UHFFFAOYSA-N
CN(C)CCN(C)C1=NC(=NC2=C1C=C(C=C2)C3=CNN=C3)COC4=CC=CC=C4OC
C24H28N6O2
CN(C)CCN(C)C1=NC(=NC2=C1C=C(C=C2)C3=CNN=C3)COC4=CC=CC=C4OC
N'-[2-[(2-methoxyphenoxy)methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
N-[2-(dimethylamino)ethyl]-2-[(2-methoxyphenoxy)methyl]-N-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003901","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","intermediateNodes":[...
{"wo":1}
null
InChI=1S/C32H35N3O5S/c1-3-39-23-13-11-20(12-14-23)31-34-17-25(32(38)35(31)18-26-33-16-19(2)40-26)29(37)27-28(36)21-9-10-22(15-21)30(27)41-24-7-5-4-6-8-24/h4-8,11-14,17,19,21-22,26,30,33,36H,3,9-10,15-16,18H2,1-2H3
AEOLUTQZJPGVCC-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C1=NC=C(C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)C(=O)N1CC1NCC(C)O1
C32H35N3O5S
null
null
2-(4-ethoxyphenyl)-5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3-[(5-methyl-1,3-oxazolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H24N2O3/c1-2-22-19-16(9-6-10-21-19)24-17(18-14-20-11-12-23-18)13-15-7-4-3-5-8-15/h3-10,17-18,20H,2,11-14H2,1H3/t17-,18-/m0/s1
AEOOGVMZASRKJN-ROUUACIJSA-N
CCOC1=C(C=CC=N1)O[C@@H](CC2=CC=CC=C2)[C@@H]3CNCCO3
C19H24N2O3
CCOC1=C(C=CC=N1)OC(CC2=CC=CC=C2)C3CNCCO3
(2S)-2-[(1S)-1-[(2-ethoxy-3-pyridinyl)oxy]-2-phenylethyl]morpholine
(2S)-2-[(1S)-1-[(2-ethoxypyridin-3-yl)oxy]-2-phenylethyl]morpholine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0000392","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Alkyl aryl ether","Aralkylamine","Monocyclic benzene moi...
{"no":1,"tw":1,"in":1,"jp":3,"wo":1,"ep":1,"ca":1,"nl":2,"us":2}
null
InChI=1S/C56H89N11O13/c1-31(2)28-41(62-48(71)38(59)18-12-14-26-57)51(74)63-43(29-35-16-10-9-11-17-35)53(76)66-45(32(3)4)54(77)61-39(19-13-15-27-58)49(72)65-46(33(5)6)55(78)64-42(30-36-20-22-37(68)23-21-36)52(75)60-40(24-25-44(69)70)50(73)67-47(34(7)8)56(79)80/h9-11,16-17,20-23,31-34,38-43,45-47,68H,12-15,18-19,24-30,57...
AEOPHOZVGQCCDF-ZPBFFIKXSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C56H89N11O13
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-methylbutanamido]hexanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C10H19NO.ClH/c1-11(2)9-7-3-5-8(6-4-7)10(9)12;/h7-10,12H,3-6H2,1-2H3;1H/t7?,8?,9-,10+;/m1./s1
AEOPSIXGNLCFFB-VUURWQCOSA-N
Cl.CN(C)[C@@H]1C2CCC(CC2)[C@@H]1O
C10H20ClNO
null
null
(2S,3R)-3-(dimethylamino)bicyclo[2.2.2]octan-2-ol hydrochloride
null
null
null
InChI=1S/C46H62N4O12/c1-23-13-11-14-24(2)44(57)47-36-35-34(48-46(49-35)16-19-50(20-17-46)18-12-21-58-9)31-32(40(36)55)39(54)28(6)42-33(31)43(56)45(8,62-42)60-22-15-30(59-10)25(3)41(61-29(7)51)27(5)38(53)26(4)37(23)52/h11,13-15,22-23,25-27,30,37-38,41,49,52-54H,12,16-21H2,1-10H3,(H,47,57)/b13-11+,22-15+,24-14+
AEOQJAMTAWYGNJ-BUJNHFSBSA-N
COCCCN1CCC2(CC1)NC1=C3NC(=O)\C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)\C=C\OC4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O
C46H62N4O12
COCCCN1CCC2(CC1)NC1=C3NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O
null
(9E,19E,21E)-2,15,17-trihydroxy-11-methoxy-1'-(3-methoxypropyl)-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidin]-1(31),2,4,9,19,21,25,29-octaen-13-yl acetate
null
null
null
InChI=1S/C17H17BrClFN4O2/c1-17(2,16(26)22-9-6-13(25)21-7-9)24-8-10(18)15(23-24)14-11(19)4-3-5-12(14)20/h3-5,8-9H,6-7H2,1-2H3,(H,21,25)(H,22,26)
AEOROHKAINOUON-UHFFFAOYSA-N
CC(C)(N1C=C(Br)C(=N1)C1=C(Cl)C=CC=C1F)C(=O)NC1CNC(=O)C1
C17H17BrClFN4O2
CC(C)(N1C=C(Br)C(=N1)C1=C(Cl)C=CC=C1F)C(=O)NC1CNC(=O)C1
null
2-[4-bromo-3-(2-chloro-6-fluorophenyl)-1H-pyrazol-1-yl]-2-methyl-N-(5-oxopyrrolidin-3-yl)propanamide
null
null
null
InChI=1S/C14H17NSe/c1-10-5-6-15-11(7-10)8-12(13(15)9-16)14(2,3)4/h5-9H,1-4H3
AEOWOOPXISATTF-UHFFFAOYSA-N
CC1=CC2=CC(=C(C=[Se])N2C=C1)C(C)(C)C
C14H17NSe
null
null
2-tert-butyl-7-methylindolizine-3-carboselenaldehyde
null
null
null
InChI=1S/C22H25N3O/c1-16-14-19(16)9-6-17-4-7-18(8-5-17)21(24-26-20-10-11-20)22(2,3)25-13-12-23-15-25/h4-5,7-8,12-13,15-16,19-20H,10-11,14H2,1-3H3
AEOWUHDUJLGORX-UHFFFAOYSA-N
CC1CC1C#CC1=CC=C(C=C1)C(=NOC1CC1)C(C)(C)N1C=CN=C1
C22H25N3O
null
null
cyclopropoxy[2-(1H-imidazol-1-yl)-2-methyl-1-{4-[2-(2-methylcyclopropyl)ethynyl]phenyl}propylidene]amine
null
null
null
InChI=1S/C24H26F3N5O3S3/c1-13-9-14(2)32(29-13)11-20(36)31-7-5-16(6-8-31)17-12-37-23(28-17)30(4)22(34)21-18(35-15(3)33)10-19(38-21)24(25,26)27/h9-10,12,16H,5-8,11H2,1-4H3
AEOXNFULIBODRZ-UHFFFAOYSA-N
CN(C(=O)C1=C(OC(C)=O)C=C(S1)C(F)(F)F)C1=NC(=CS1)C1CCN(CC1)C(=S)CN1N=C(C)C=C1C
C24H26F3N5O3S3
null
null
2-[(4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanethioyl]piperidin-4-yl}-1,3-thiazol-2-yl)(methyl)carbamoyl]-5-(trifluoromethyl)thiophen-3-yl acetate
null
null
null
InChI=1S/C30H43N3O12S/c1-22(2)25-17-26(28(43-20-37-4)18-27(25)42-19-36-3)29-31-32-30(44-21-38-5)33(29)23-7-9-24(10-8-23)41-15-13-39-11-12-40-14-16-45-46(6,34)35/h7-10,17-18,22H,11-16,19-21H2,1-6H3
AEOYTAPLAFEFFV-UHFFFAOYSA-N
CC(C)C1=C(C=C(C(=C1)C2=NN=C(N2C3=CC=C(C=C3)OCCOCCOCCOS(=O)(=O)C)OCOC)OCOC)OCOC
C30H43N3O12S
CC(C)C1=C(C=C(C(=C1)C2=NN=C(N2C3=CC=C(C=C3)OCCOCCOCCOS(=O)(=O)C)OCOC)OCOC)OCOC
2-[2-[2-[4-[3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-5-(methoxymethoxy)-1,2,4-triazol-4-yl]phenoxy]ethoxy]ethoxy]ethyl methanesulfonate
2-{2-[2-(4-{3-[2,4-bis(methoxymethoxy)-5-(propan-2-yl)phenyl]-5-(methoxymethoxy)-4H-1,2,4-triazol-4-yl}phenoxy)ethoxy]ethoxy}ethyl methanesulfonate
null
null
null
InChI=1S/C64H48BN3/c1-63(2,3)40-27-33-53-47(35-40)48-36-41(64(4,5)6)28-34-54(48)66(53)42-29-23-39(24-30-42)55-56-45-19-11-13-21-51(45)67-59-43-17-9-7-15-37(43)25-31-49(59)65-50-32-26-38-16-8-10-18-44(38)60(50)68-52-22-14-12-20-46(52)57(55)62(68)58(65)61(56)67/h7-36H,1-6H3
AEOYVYIZVYYKMU-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C(C)(C)C)C1=CC=C(C=C1)C1=C2C3=CC=CC=C3N3C2=C2B(C4=CC=C5C=CC=CC5=C4N4C5=CC=CC=C5C1=C24)C1=CC=C2C=CC=CC2=C31
C64H48BN3
null
null
41-[4-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl]-8,30-diaza-19-boraundecacyclo[35.3.1.0²,⁷.0⁸,⁴⁰.0⁹,¹⁸.0¹⁰,¹⁵.0¹⁹,³⁹.0²⁰,²⁹.0²³,²⁸.0³⁰,³⁸.0³¹,³⁶]hentetraconta-1(41),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33,35,37,39-nonadecaene
null
null
null
InChI=1S/C13H22N2/c1-9(2)6-12-8-11(5)14-13(15-12)7-10(3)4/h8-10H,6-7H2,1-5H3
AEPBCBHMUMPGDM-UHFFFAOYSA-N
CC(C)CC1=NC(CC(C)C)=NC(C)=C1
C13H22N2
null
null
4-methyl-2,6-bis(2-methylpropyl)pyrimidine
null
null
null
InChI=1S/C27H20N2O2/c1-16-3-9-19(10-4-16)22-23(20-11-5-17(2)6-12-20)25-24(22)26(30)29(27(25)31)21-13-7-18(15-28)8-14-21/h3-14,24-25H,1-2H3
AEPBCVBFTBHKIJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=C(C2C1C(=O)N(C2=O)C1=CC=C(C=C1)C#N)C1=CC=C(C)C=C1
C27H20N2O2
null
null
4-[6,7-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-en-3-yl]benzonitrile
null
null
null
InChI=1S/C26H36N2O6S/c1-14(10-23(30)28-20(12-27)17-5-7-19(35-4)8-6-17)9-21-25(32)24(31)18(13-33-21)11-22-26(34-22)15(2)16(3)29/h5-8,10,15-16,18,20-22,24-26,29,31-32H,9,11,13H2,1-4H3,(H,28,30)
AEPLORBEUWBRCR-UHFFFAOYSA-N
CSC1=CC=C(C=C1)C(NC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O)C#N
C26H36N2O6S
null
null
N-{cyano[4-(methylsulfanyl)phenyl]methyl}-4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enamide
null
null
null
InChI=1S/C16H16FN7O/c17-12-3-1-2-4-14(12)25-24-9-7-23(8-10-24)15-6-5-13(20-21-15)16-18-11-19-22-16/h1-6,11H,7-10H2,(H,18,19,22)
AEPMEHIZNZNDAZ-UHFFFAOYSA-N
FC1=C(ON2CCN(CC2)C2=CC=C(N=N2)C2=NN=CN2)C=CC=C1
C16H16FN7O
FC1=C(ON2CCN(CC2)C2=CC=C(N=N2)C2=NN=CN2)C=CC=C1
null
3-[4-(2-fluorophenoxy)piperazin-1-yl]-6-(4H-1,2,4-triazol-3-yl)pyridazine
null
null
null
InChI=1S/C35H36Cl2N2O2/c36-22-28-11-15-30(16-12-28)24-38-32(20-19-26-7-3-1-4-8-26)34(40)33(21-27-9-5-2-6-10-27)39(35(38)41)25-31-17-13-29(23-37)14-18-31/h1-18,32-34,40H,19-25H2/t32-,33-,34-/m1/s1
AEPMKDLTZOFDQO-CKOYEXALSA-N
O[C@@H]1[C@@H](CCC2=CC=CC=C2)N(CC2=CC=C(CCl)C=C2)C(=O)N(CC2=CC=C(CCl)C=C2)[C@@H]1CC1=CC=CC=C1
C35H36Cl2N2O2
OC1C(CCC2=CC=CC=C2)N(CC2=CC=C(CCl)C=C2)C(=O)N(CC2=CC=C(CCl)C=C2)C1CC1=CC=CC=C1
null
(4R,5R,6R)-4-benzyl-1,3-bis({[4-(chloromethyl)phenyl]methyl})-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
null
null
null
InChI=1S/C43H74N14O18/c1-6-19(4)32(46)40(72)56-27(17-58)39(71)55-26(16-31(64)65)38(70)57-33(20(5)59)41(73)51-21(8-7-13-49-43(47)48)34(66)53-24(14-18(2)3)36(68)50-22(9-11-28(44)60)35(67)54-25(15-29(45)61)37(69)52-23(42(74)75)10-12-30(62)63/h18-27,32-33,58-59H,6-17,46H2,1-5H3,(H2,44,60)(H2,45,61)(H,50,68)(H,51,73)(H,52,6...
AEPOBZZXXGFNNQ-XLDZXHNQSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C43H74N14O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]pentanedioic acid
null
null
null
InChI=1S/C12H4F8N2/c13-3-2(6(16)11(21)10(20)7(3)17)1-4(14)8(18)12(22)9(19)5(1)15/h21-22H2
AEPRLEOZMILXQA-UHFFFAOYSA-N
NC1=C(F)C(F)=C(C(F)=C1F)C1=C(F)C(F)=C(F)C(N)=C1F
C12H4F8N2
C1(=C(C(=C(C(=C1F)F)F)N)F)C2=C(C(=C(C(=C2F)F)N)F)F
3-(4-amino-2,3,5,6-tetrafluorophenyl)-2,4,5,6-tetrafluoroaniline
octafluoro-[1,1'-biphenyl]-3,4'-diamine
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000041","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000041",...
{"ca":7,"cn":3,"de":10,"ep":3,"gb":1,"jp":26,"us":13}
null
InChI=1S/C27H30FN7O5S2/c1-17-30-31-27(41-17)33(2)42(37,38)32-26(36)23-15-29-25-8-6-19(16-35(23)25)34-11-3-4-22(34)21-14-18(28)5-7-24(21)40-20-9-12-39-13-10-20/h5-8,14-16,20,22H,3-4,9-13H2,1-2H3,(H,32,36)/t22-/m1/s1
AEPWJMUDOMHRDQ-JOCHJYFZSA-N
CN(C1=NN=C(C)S1)[S](=O)(=O)NC(=O)C1=CN=C2C=CC(=CN12)N1CCC[C@@H]1C1=C(OC2CCOCC2)C=CC(F)=C1
C27H30FN7O5S2
CC1=NN=C(S1)N(C)S(=O)(=O)NC(=O)C2=CN=C3N2C=C(C=C3)N4CCCC4C5=C(C=CC(=C5)F)OC6CCOCC6
6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]-N-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]imidazo[1,2-a]pyridine-3-carboxamide
6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]-N-[methyl(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]imidazo[1,2-a]pyridine-3-carboxamide
null
{"us":3}
null
InChI=1S/C22H34N4O2/c1-17-16-20(23)26(24-17)15-11-7-10-14-25(21(27)28-22(3,4)5)18(2)19-12-8-6-9-13-19/h6,8-9,12-13,16,18H,7,10-11,14-15,23H2,1-5H3
AEQDQDGXXPTQNY-UHFFFAOYSA-N
CC(N(CCCCCN1N=C(C)C=C1N)C(=O)OC(C)(C)C)C1=CC=CC=C1
C22H34N4O2
null
null
tert-butyl N-[5-(5-amino-3-methyl-1H-pyrazol-1-yl)pentyl]-N-(1-phenylethyl)carbamate
null
null
null
InChI=1S/2C18H10Cl5P.2Br.Pt/c2*19-13-14(20)16(22)18(17(23)15(13)21)24(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;/h2*1-10H;;;/q;;2*-1;+2
AEQFNGCJRABDGO-UHFFFAOYSA-N
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)[P](C1=CC=CC=C1)(C1=CC=CC=C1)[Pt++]([Br-])([Br-])[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
C36H20Br2Cl10P2Pt
null
null
null
null
null
null
InChI=1S/C34H38N4O2/c1-23-16-29(24(2)39)20-30(17-23)36-33(40)37-34(21-27-6-3-4-7-28(27)22-34)12-15-38-14-5-8-31(38)19-25-9-10-32-26(18-25)11-13-35-32/h3-4,6-7,9-11,13,16-18,20,31,35H,5,8,12,14-15,19,21-22H2,1-2H3,(H2,36,37,40)
AEQJXSQWZKKUTG-UHFFFAOYSA-N
CC(=O)C1=CC(C)=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=C4NC=CC4=C3)CC3=CC=CC=C3C2)=C1
C34H38N4O2
null
null
1-(3-acetyl-5-methylphenyl)-3-[2-(2-{2-[(1H-indol-5-yl)methyl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]urea
null
null
null
InChI=1S/C30H35F4N5O2S2/c1-38-13-11-24(23(31)18-38)37-26-7-4-6-21-22(15-30(32,33)34)28(42-29(21)26)8-5-12-36-25-10-9-19(14-27(25)41-3)43(35,40)20-16-39(2)17-20/h4,6-7,9-10,14,20,23-24,35-37H,11-13,15-18H2,1-3H3/t23-,24+,43+/m0/s1
AEQXPOJGGDPBOP-XFKPNGKKSA-N
COC1=C(NCC#CC2=C(CC(F)(F)F)C3=CC=CC(N[C@@H]4CCN(C)C[C@@H]4F)=C3S2)C=CC(=C1)[S@@](=N)(=O)C1CN(C)C1
C30H35F4N5O2S2
null
null
[(4-{[3-(7-{[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino}-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl)prop-2-yn-1-yl]amino}-3-methoxyphenyl)(1-methylazetidin-3-yl)imino-λ⁶-sulfanyl]one
null
null
null
InChI=1S/C10H11ClO3/c1-13-8(12)10(11)7-3-2-6(14-7)9(10)4-5-9/h2-3,6-7H,4-5H2,1H3/t6-,7+,10-/m0/s1
AEQYGAFUEJTTRW-JFSNLYSUSA-N
[H][C@]12O[C@]([H])(C=C1)[C@](Cl)(C(=O)OC)C21CC1
C10H11ClO3
[H]C12OC([H])(C=C1)C(Cl)(C(=O)OC)C21CC1
methyl (1S,3S,4R)-3-chlorospiro[7-oxabicyclo[2.2.1]hept-5-ene-2,1'-cyclopropane]-3-carboxylate
methyl (1S,3S,4R)-3-chloro-7-oxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropan]-5-ene-3-carboxylate
null
null
null
InChI=1S/C21H21ClN2O5/c1-13-16(21(26)28-3)8-14(11-24-13)18(10-23)17(9-20(25)29-12-27-2)15-6-4-5-7-19(15)22/h4-8,11,17-18H,9,12H2,1-3H3/t17-,18-/m1/s1
AERBZMKEYHGKGU-QZTJIDSGSA-N
COCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(C)C(=C1)C(=O)OC)C1=C(Cl)C=CC=C1
C21H21ClN2O5
null
null
methyl 5-[(1S,2S)-2-(2-chlorophenyl)-1-cyano-4-(methoxymethoxy)-4-oxobutyl]-2-methylpyridine-3-carboxylate
null
null
null
InChI=1S/C26H26N4O12S2/c1-15(29-43(35,36)21-9-17(11-27-13-21)25(33)39-3)23(31)41-19-5-7-20(8-6-19)42-24(32)16(2)30-44(37,38)22-10-18(12-28-14-22)26(34)40-4/h5-16,29-30H,1-4H3/t15-,16-/m0/s1
AERDFRGKDCOLAQ-HOTGVXAUSA-N
C[C@@H](C(=O)OC1=CC=C(C=C1)OC(=O)[C@H](C)NS(=O)(=O)C2=CN=CC(=C2)C(=O)OC)NS(=O)(=O)C3=CN=CC(=C3)C(=O)OC
C26H26N4O12S2
CC(C(=O)OC1=CC=C(C=C1)OC(=O)C(C)NS(=O)(=O)C2=CN=CC(=C2)C(=O)OC)NS(=O)(=O)C3=CN=CC(=C3)C(=O)OC
methyl 5-[[(2S)-1-[4-[(2S)-2-[(5-methoxycarbonylpyridin-3-yl)sulfonylamino]propanoyl]oxyphenoxy]-1-oxopropan-2-yl]sulfamoyl]pyridine-3-carboxylate
methyl 5-{[(2S)-1-(4-{[(2S)-2-[5-(methoxycarbonyl)pyridine-3-sulfonamido]propanoyl]oxy}phenoxy)-1-oxopropan-2-yl]sulfamoyl}pyridine-3-carboxylate
null
null
null
InChI=1S/C15H16N2O4S/c1-21-10-4-2-8(3-5-10)6-9-7-22-14-11(16)13(18)17(14)12(9)15(19)20/h2-5,11,14H,6-7,16H2,1H3,(H,19,20)/t11-,14-/m1/s1
AERHILANQBTPFA-BXUZGUMPSA-N
COC1=CC=C(C=C1)CC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
C15H16N2O4S
COC1=CC=C(C=C1)CC2=C(N3C(C(C3=O)N)SC2)C(=O)O
(6R,7R)-7-amino-3-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-7-amino-3-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0000168","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001347","CHEMONTID:0001664","CHEMONTID:0004176","CHEMONTID:0000102","CHEMONTID:0001666","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0003862","CHEMONTID:000415...
{"us":2,"wo":1}
null
InChI=1S/C29H33N2.2C11H11N2.Ir/c1-6-28-14-10-11-15-29(28,7-2)23-17-30-27-21-13-9-8-12-20(21)25-24(18(3)4)19(5)16-22(28)26(25)31(23)27;2*1-9-8-13(12-10(9)2)11-6-4-3-5-7-11;/h8-9,12,16-18H,6-7,10-11,14-15H2,1-5H3;2*3-6,8H,1-2H3;/q3*-1;+3/i5D3;;;
AERLCONKGQVMKW-CKRAVIQYSA-N
[2H]C([2H])([2H])C1=CC2=C3N4C(=C[N]5=C4C4=C(C=CC=[C-]4[Ir+3]5456[C-]7=CC=CC=C7N7C=C(C)C(C)=[N]47)C3=C1C(C)C)C1(CC)CCCCC21CC.CC1=CN(C2=CC=CC=[C-]52)[N]6=C1C
C51H55IrN6
null
null
null
null
null
null
InChI=1S/C12H13N3O4S/c1-3-6-13-10-5-4-9(7-11(10)19-2)15-8-12(16)14-20(15,17)18/h1,4-5,7,13H,6,8H2,2H3,(H,14,16)
AERTZYKZTSVTOJ-UHFFFAOYSA-N
COC1=C(C=CC(=C1)N2CC(=O)NS2(=O)=O)NCC#C
C12H13N3O4S
COC1=C(C=CC(=C1)N2CC(=O)NS2(=O)=O)NCC#C
5-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
5-{3-methoxy-4-[(prop-2-yn-1-yl)amino]phenyl}-1λ⁶,2,5-thiadiazolidine-1,1,3-trione
null
null
null
InChI=1S/C26H34BrNO4S2/c1-5-6-7-16-33-25-22(26(29)30)24(19-10-12-20(27)13-11-19)28(23(25)17(2)3)34(31,32)21-14-8-18(4)9-15-21/h8-15,17,22-25H,5-7,16H2,1-4H3,(H,29,30)/t22-,23+,24-,25-/m0/s1
AERXAETZOVUTHF-XPMCNPKASA-N
CCCCCS[C@@H]1[C@@H](C(C)C)N([C@H]([C@@H]1C(O)=O)C1=CC=C(Br)C=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C26H34BrNO4S2
CCCCCSC1C(C(C)C)N(C(C1C(O)=O)C1=CC=C(Br)C=C1)S(=O)(=O)C1=CC=C(C)C=C1
null
(2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylbenzenesulfonyl)-4-(pentylsulfanyl)-5-(propan-2-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C15H14N6OS/c1-16-13-10-12(21(2)7-18-10)11-15(20-13)23-14(19-11)8-4-5-9(22-3)17-6-8/h4-7H,1-3H3,(H,16,20)
AERZZLPKWWHCKL-UHFFFAOYSA-N
CNC1=NC2=C(N=C(S2)C2=CN=C(OC)C=C2)C2=C1N=CN2C
C15H14N6OS
CNC1=NC2=C(C3=C1N=CN3C)N=C(S2)C4=CN=C(C=C4)OC
null
4-(6-methoxypyridin-3-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"substituents":["Imidazo-[4,5-c]pyridine","Alkyl aryl ether","Aminopyridine","N-substituted i...
{"us":1}
null
InChI=1S/C18H18N4O3/c23-18(24)17-6-4-13(11-19-17)3-1-2-10-25-14-5-7-15(20-12-14)16-8-9-21-22-16/h4-9,11-12H,1-3,10H2,(H,21,22)(H,23,24)
AESDKANXJJFGMA-UHFFFAOYSA-N
C1=CC(=NC=C1CCCCOC2=CN=C(C=C2)C3=CC=NN3)C(=O)O
C18H18N4O3
C1=CC(=NC=C1CCCCOC2=CN=C(C=C2)C3=CC=NN3)C(=O)O
5-[4-[6-(1H-pyrazol-5-yl)pyridin-3-yl]oxybutyl]pyridine-2-carboxylic acid
5-(4-{[6-(1H-pyrazol-3-yl)pyridin-3-yl]oxy}butyl)pyridine-2-carboxylic acid
null
null
null
InChI=1S/C12H10BrF4N3O2/c1-20-9(22-5-12(15,16)17)4-8(19-20)10-7(14)3-6(13)11(18-10)21-2/h3-4H,5H2,1-2H3
AESIOCGKEACZKT-UHFFFAOYSA-N
COC1=NC(C2=NN(C)C(OCC(F)(F)F)=C2)=C(F)C=C1Br
C12H10BrF4N3O2
null
null
3-bromo-5-fluoro-2-methoxy-6-[1-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-3-yl]pyridine
null
null
null
InChI=1S/C24H56N12O3Si/c1-4-37-40(38-5-2,39-6-3)21-7-12-29-22-32-23(30-13-19-35(15-8-25)16-9-26)34-24(33-22)31-14-20-36(17-10-27)18-11-28/h4-21,25-28H2,1-3H3,(H3,29,30,31,32,33,34)
AESPEEUICSXDJM-UHFFFAOYSA-N
CCO[Si](CCCNC1=NC(=NC(=N1)NCCN(CCN)CCN)NCCN(CCN)CCN)(OCC)OCC
C24H56N12O3Si
CCO[Si](CCCNC1=NC(=NC(=N1)NCCN(CCN)CCN)NCCN(CCN)CCN)(OCC)OCC
2-N,4-N-bis[2-[bis(2-aminoethyl)amino]ethyl]-6-N-(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
N2,N4-bis({2-[bis(2-aminoethyl)amino]ethyl})-N6-[3-(triethoxysilyl)propyl]-1,3,5-triazine-2,4,6-triamine
null
{"us":1}
null
InChI=1S/C19H17BrF2N4O2S/c20-13-9-24-26-3-4-28-19-12(17(13)26)7-16(29-19)18(27)25-11(8-23)5-10-1-2-14(21)15(22)6-10/h1-2,6-7,9,11H,3-5,8,23H2,(H,25,27)
AESPTYRTMZJJTH-UHFFFAOYSA-N
C1COC2=C(C=C(S2)C(=O)NC(CC3=CC(=C(C=C3)F)F)CN)C4=C(C=NN41)Br
C19H17BrF2N4O2S
C1COC2=C(C=C(S2)C(=O)NC(CC3=CC(=C(C=C3)F)F)CN)C4=C(C=NN41)Br
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.0²,⁶]trideca-1(10),2,4,12-tetraene-12-carboxamide
null
null
null
InChI=1S/C12H25N2O2PS2.K/c1-10(2)15-17(19,16-11(3)4)13-12(18)14-8-6-5-7-9-14;/h10-11H,5-9H2,1-4H3,(H,13,18,19);
AESQFYIAQOGCQS-UHFFFAOYSA-N
[K].CC(C)O[P](=S)(NC(=S)N1CCCCC1)OC(C)C
C12H25KN2O2PS2
null
null
N-[bis(propan-2-yloxy)(sulfanylidene)-λ⁵-phosphanyl]piperidine-1-carbothioamide potassium
null
null
null
InChI=1S/C15H19N3O3/c1-9-5-4-6-17-12(9)8-13(16-17)18-14(21-11(3)19)7-10(2)15(18)20/h7-9,14H,4-6H2,1-3H3
AESQTDVIPSZEIJ-UHFFFAOYSA-N
CC1CCCN2N=C(C=C12)N1C(OC(C)=O)C=C(C)C1=O
C15H19N3O3
null
null
4-methyl-1-{4-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-5-oxo-2,5-dihydro-1H-pyrrol-2-yl acetate
null
null
null
InChI=1S/C17H16FN5O/c18-14-7-2-1-6-13(14)15-17(8-19,9-23-11-20-10-21-23)16(24-22-15)12-4-3-5-12/h1-2,6-7,10-12,16H,3-5,9H2
AESXQSFKBGQWPF-UHFFFAOYSA-N
FC1=C(C=CC=C1)C1=NOC(C2CCC2)C1(CN1C=NC=N1)C#N
C17H16FN5O
null
null
5-cyclobutyl-3-(2-fluorophenyl)-4-[(1H-1,2,4-triazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole-4-carbonitrile
null
null
null
InChI=1S/C18H25N3O4S/c1-24-18(23)25-15-10-13-8-5-9-20(13)17(22)21(15)16-11-14(19-26-16)12-6-3-2-4-7-12/h11-13,15H,2-10H2,1H3
AETAGYZPXZRESC-UHFFFAOYSA-N
COC(=O)OC1CC2CCCN2C(=O)N1C1=CC(=NS1)C1CCCCC1
C18H25N3O4S
null
null
2-(3-cyclohexyl-1,2-thiazol-5-yl)-1-oxo-octahydropyrrolo[1,2-c]pyrimidin-3-yl methyl carbonate
null
null
null
InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H
AETAPIFVELRIDN-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
C12H4Cl4O
C1=CC=C2C(=C1)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
1,2,3,4-tetrachlorodibenzofuran
3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
{"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003029","intermediateNodes":["CHEMONTID:0001378"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
{"us":1}
null
InChI=1S/C22H20FN7O4S/c1-4-35(32,33)34-17-8-15(7-16(23)9-17)22(31)29(3)13(2)20-18(11-25)21(26)28-30(20)19-6-5-14(10-24)12-27-19/h5-9,12-13H,4H2,1-3H3,(H2,26,28)/t13-/m0/s1
AETCVAJBTRIIDZ-ZDUSSCGKSA-N
CC[S](=O)(=O)OC1=CC(F)=CC(=C1)C(=O)N(C)[C@@H](C)C1=C(C#N)C(N)=NN1C1=CC=C(C=N1)C#N
C22H20FN7O4S
null
null
3-{[(1S)-1-[3-amino-4-cyano-1-(5-cyanopyridin-2-yl)-1H-pyrazol-5-yl]ethyl](methyl)carbamoyl}-5-fluorophenyl ethane-1-sulfonate
null
null
null
InChI=1S/C85H124N18O31/c1-9-41(5)67(99-71(120)51(87)30-45-16-22-48(108)23-17-45)81(130)96-58(38-104)77(126)92-54(33-62(112)113)73(122)88-36-61(111)90-55(34-63(114)115)75(124)100-68(42(6)10-2)82(131)97-59(39-105)78(127)102-69(43(7)106)83(132)94-53(31-46-18-24-49(109)25-19-46)74(123)95-57(32-47-20-26-50(110)27-21-47)85(1...
AETFBGNLIPFFKG-QALLOCOWSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)...
C85H124N18O31
null
null
(3S)-3-{[(1S,2R)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-hydroxypropana...
null
null
null
InChI=1S/C12H18BrN3/c1-12(2,13)11-14-7-6-10(15-11)16-8-4-3-5-9-16/h6-7H,3-5,8-9H2,1-2H3
AETFDSJQDRHGBH-UHFFFAOYSA-N
CC(C)(Br)C1=NC=CC(=N1)N1CCCCC1
C12H18BrN3
null
null
2-(2-bromopropan-2-yl)-4-(piperidin-1-yl)pyrimidine
null
null
null
InChI=1S/C20H14BrN3O2/c1-2-9-26-20(25)10-18(15-5-8-17(11-22)24-13-15)19(12-23)14-3-6-16(21)7-4-14/h1,3-8,13,18-19H,9-10H2/t18-,19+/m0/s1
AETMWIUZCSKLHU-RBUKOAKNSA-N
BrC1=CC=C(C=C1)[C@@H](C#N)[C@@H](CC(=O)OCC#C)C1=CN=C(C=C1)C#N
C20H14BrN3O2
null
null
prop-2-yn-1-yl (3R,4S)-4-(4-bromophenyl)-4-cyano-3-(6-cyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C25H30FN7O3/c1-6-10-17-11-9-12-20(33-25(34)31(5)29-30-33)18(17)15-36-22-14-19(26)21(13-16(22)4)32-24(35-8-3)27-23(7-2)28-32/h9,11-14H,6-8,10,15H2,1-5H3
AETOSNUMYODVPQ-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2N=C(CC)N=C2OCC)C(F)=C1
C25H30FN7O3
null
null
1-(2-{[4-(5-ethoxy-3-ethyl-1H-1,2,4-triazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H39NO4S/c1-36-26-10-9-23-16-28-32-11-12-34(37-2,24(17-32)19-38-20-25-15-22-5-3-4-6-27(22)40-25)31-33(32,29(23)30(26)39-31)13-14-35(28)18-21-7-8-21/h3-6,9-10,15,21,24,28,31H,7-8,11-14,16-20H2,1-2H3/t24-,28+,31+,32+,33-,34+/m0/s1
AETPELWCPPRCTR-PKKDGFPWSA-N
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@H](COCC2=CC3=CC=CC=C3S2)C1
C34H39NO4S
[H]C12OC3=C(OC)C=CC4=C3C11CCN(CC3CC3)C([H])(C4)C11CCC2(OC)C(COCC2=CC3=CC=CC=C3S2)C1
null
(1S,2R,6S,14R,15R,16S)-16-{[(1-benzothiophen-2-yl)methoxy]methyl}-3-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-triene
null
{"us":1,"wo":1}
null
InChI=1S/C24H33NO4Si/c1-18(26)28-17-20-7-11-21(12-8-20)23(27)25-22-13-9-19(10-14-22)15-16-29-30(5,6)24(2,3)4/h7-14H,15-17H2,1-6H3,(H,25,27)
AETRXZJNIGVMSL-UHFFFAOYSA-N
CC(=O)OCC1=CC=C(C=C1)C(=O)NC1=CC=C(CCO[Si](C)(C)C(C)(C)C)C=C1
C24H33NO4Si
null
null
{4-[(4-{2-[(tert-butyldimethylsilyl)oxy]ethyl}phenyl)carbamoyl]phenyl}methyl acetate
null
null
null
InChI=1S/C29H39F2NO2S2/c1-6-10-12-21(5)28(11-7-2)36-29(32-27-17-22(30)13-14-26(27)31)15-16-35-25-19-23(33-8-3)18-24(20-25)34-9-4/h13-21,28H,6-12H2,1-5H3/b16-15+,32-29?
AETUPCXCWFLZJI-XBQUBESRSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=CC(OCC)=CC(OCC)=C1)=NC1=C(F)C=CC(F)=C1
C29H39F2NO2S2
null
null
(2E)-3-[(3,5-diethoxyphenyl)sulfanyl]-N-(2,5-difluorophenyl)-1-[(5-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C78H118N18O31/c1-11-36(7)62(95-73(122)52(32-98)84-55(104)29-81-66(115)51(31-97)92-72(121)49(27-57(107)108)89-68(117)45(23-34(3)4)87-70(119)50(28-58(109)110)91-78(127)63(37(8)12-2)96-75(124)60(80)39(10)100)77(126)90-47(25-41-15-19-43(102)20-16-41)69(118)88-46(24-40-13-17-42(101)18-14-40)67(116)83-38(9)64(113)86...
AEUBAWWAZJDLAR-LPNUPRFNSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C...
C78H118N18O31
null
null
(3S)-3-[(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carba...
null
null
null
InChI=1S/C20H14BrCl2FN4O3S/c1-27-20(29)28(26-25-27)15-5-3-4-12(22)11(15)8-31-16-7-14(24)10(6-13(16)23)18-17(30-2)9-32-19(18)21/h3-7,9H,8H2,1-2H3
AEUGZHRXTRRVQJ-UHFFFAOYSA-N
COC1=CSC(Br)=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F
C20H14BrCl2FN4O3S
null
null
1-(2-{[4-(2-bromo-4-methoxythiophen-3-yl)-2-chloro-5-fluorophenoxy]methyl}-3-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H24F4N6O2S/c1-3-9-36(10-4-2)39(37,38)24-11-17(20-6-5-19(27)14-32-20)13-35-25(24)23-16-33-22(15-34-23)21-12-18(7-8-31-21)26(28,29)30/h5-8,11-16H,3-4,9-10H2,1-2H3
AEUIJCJGDGFIQX-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(F)C=N1)C1=NC=C(N=C1)C1=CC(=CC=N1)C(F)(F)F
C26H24F4N6O2S
null
null
5-fluoro-N,N-dipropyl-6'-{5-[4-(trifluoromethyl)pyridin-2-yl]pyrazin-2-yl}-[2,3'-bipyridine]-5'-sulfonamide
null
null
null
InChI=1S/C20H23FN4O3/c1-5-28-17(26)10-13(2)23-19(27)20(3,4)25-12-14(11-22)18(24-25)15-8-6-7-9-16(15)21/h6-9,12-13H,5,10H2,1-4H3,(H,23,27)
AEUITFUUQVOYCM-UHFFFAOYSA-N
CCOC(=O)CC(C)NC(=O)C(C)(C)N1C=C(C#N)C(=N1)C1=C(F)C=CC=C1
C20H23FN4O3
null
null
ethyl 3-{2-[4-cyano-3-(2-fluorophenyl)-1H-pyrazol-1-yl]-2-methylpropanamido}butanoate
null
null
null