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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/C26H38NO/c1-16(2)19-12-11-13-20(17(3)4)23(19)27-22-15-18(25(5,6)7)14-21(24(22)28)26(8,9)10/h11-17,27H,1-10H3
AFAIQJRYMFGZJZ-UHFFFAOYSA-N
CC(C)C1=C(C(=CC=C1)C(C)C)NC2=CC(=CC(=C2[O])C(C)(C)C)C(C)(C)C
C26H38NO
CC(C)C1=C(C(=CC=C1)C(C)C)NC2=CC(=CC(=C2[O])C(C)(C)C)C(C)(C)C
null
(2-{[2,6-bis(propan-2-yl)phenyl]amino}-4,6-di-tert-butylphenyl)oxidanyl
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000284","CHEMONTID:0002453","CHEMONTID:0002451","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000355","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000355",...
null
null
InChI=1S/C23H20BrNO4/c1-28-18-10-8-17(9-11-18)25-21(22(26)23(25)27)19-12-7-16(24)13-20(19)29-14-15-5-3-2-4-6-15/h2-13,21-22,26H,14H2,1H3/t21-,22+/m1/s1
AFAJACUEIVTUSM-YADHBBJMSA-N
COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)O)C3=C(C=C(C=C3)Br)OCC4=CC=CC=C4
C23H20BrNO4
COC1=CC=C(C=C1)N2C(C(C2=O)O)C3=C(C=C(C=C3)Br)OCC4=CC=CC=C4
(3S,4R)-4-(4-bromo-2-phenylmethoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
(3S,4R)-4-[2-(benzyloxy)-4-bromophenyl]-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
null
null
null
InChI=1S/C28H28O6S2/c1-27(2)19-24(29)26(25(30)20-27)28(18-21-12-6-3-7-13-21,35(31,32)22-14-8-4-9-15-22)36(33,34)23-16-10-5-11-17-23/h3-17,26H,18-20H2,1-2H3
AFAJESDNOFDGSO-UHFFFAOYSA-N
CC1(C)CC(=O)C(C(=O)C1)C(CC1=CC=CC=C1)([S](=O)(=O)C1=CC=CC=C1)[S](=O)(=O)C1=CC=CC=C1
C28H28O6S2
CC1(C)CC(=O)C(C(=O)C1)C(CC1=CC=CC=C1)(S(=O)(=O)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC=C1
null
2-[1,1-bis(benzenesulfonyl)-2-phenylethyl]-5,5-dimethylcyclohexane-1,3-dione
null
null
null
InChI=1S/C17H15N3O5/c1-24-12-4-3-8(5-13(12)25-2)15(21)19-9-6-10-14(11(18)7-9)17(23)20-16(10)22/h3-7H,18H2,1-2H3,(H,19,21)(H,20,22,23)
AFAOSGZNXKFYAH-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C(=O)NC2=CC3=C(C(=C2)N)C(=O)NC3=O)OC
C17H15N3O5
COC1=C(C=C(C=C1)C(=O)NC2=CC3=C(C(=C2)N)C(=O)NC3=O)OC
N-(7-amino-1,3-dioxoisoindol-5-yl)-3,4-dimethoxybenzamide
N-(7-amino-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-3,4-dimethoxybenzamide
null
null
null
InChI=1S/C35H44N2O4/c1-11-40-28-16-14-23(18-29(28)41-12-2)31-30(22-13-15-27(39-10)21(3)17-22)36-33(37-31)25-19-24(34(4,5)6)20-26(32(25)38)35(7,8)9/h13-20,38H,11-12H2,1-10H3,(H,36,37)
AFAQGXSNOAWPAV-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=C(N=C(N1)C1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=CC(C)=C(OC)C=C1
C35H44N2O4
CCOC1=C(OCC)C=C(C=C1)C1=C(N=C(N1)C1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=CC(C)=C(OC)C=C1
null
2,4-di-tert-butyl-6-[5-(3,4-diethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]phenol
null
null
null
InChI=1S/C11H16FN3O4.ClH/c12-8-6-15(11(18)14-10(8)17)7-19-9(16)4-2-1-3-5-13;/h6H,1-5,7,13H2,(H,14,17,18);1H
AFARIAZWJZQOHJ-UHFFFAOYSA-N
Cl.NCCCCCC(=O)OCN1C=C(F)C(=O)NC1=O
C11H17ClFN3O4
null
null
(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl 6-aminohexanoate hydrochloride
null
null
null
InChI=1S/C23H19F3N4O/c1-31-14-12-19-29-20-21(17-6-2-3-7-18(17)28-22(20)27)30(19)13-4-5-15-8-10-16(11-9-15)23(24,25)26/h2-3,6-11H,12-14H2,1H3,(H2,27,28)
AFAVCJLMUMVKOG-UHFFFAOYSA-N
COCCC1=NC2=C(N1CC#CC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1N=C2N
C23H19F3N4O
null
null
2-(2-methoxyethyl)-1-{3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-yl}-1H-imidazo[4,5-c]quinolin-4-amine
null
null
null
InChI=1S/C12H13BrN2O3/c1-8(16)11(7-14(2)3)10-5-4-9(13)6-12(10)15(17)18/h4-7H,1-3H3/b11-7+
AFAWSKUTYQLLPG-YRNVUSSQSA-N
CC(=O)/C(=C\N(C)C)/C1=C(C=C(C=C1)Br)[N+](=O)[O-]
C12H13BrN2O3
CC(=O)C(=CN(C)C)C1=C(C=C(C=C1)Br)[N+](=O)[O-]
(Z)-3-(4-bromo-2-nitrophenyl)-4-(dimethylamino)but-3-en-2-one
(3Z)-3-(4-bromo-2-nitrophenyl)-4-(dimethylamino)but-3-en-2-one
null
null
null
InChI=1S/C25H26Br2Cl2N2O5/c1-3-12-31(25(33)34-2)18-8-6-17(7-9-18)24(32)30-11-4-5-13-36-23-20(28)15-19(16-21(23)29)35-14-10-22(26)27/h3,6-10,15-16H,1,4-5,11-14H2,2H3,(H,30,32)
AFBDCKICUZUPHT-UHFFFAOYSA-N
COC(=O)N(CC=C)C1=CC=C(C=C1)C(=O)NCCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C25H26Br2Cl2N2O5
null
null
methyl N-{4-[(4-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}butyl)carbamoyl]phenyl}-N-(prop-2-en-1-yl)carbamate
null
null
null
InChI=1S/C78H118N22O25/c1-4-40(2)63(99-73(121)57(37-62(111)112)94-65(113)48(81)11-9-31-86-77(82)83)74(122)97-55(35-44-19-25-47(104)26-20-44)70(118)93-51(27-28-60(107)108)68(116)100-64(41(3)101)75(123)98-56(36-61(109)110)72(120)96-54(34-43-17-23-46(103)24-18-43)71(119)95-53(33-42-15-21-45(102)22-16-42)69(117)92-50(14-10...
AFBKELBRNKSTMC-GKRFNEACSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)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@@H](C)O)C(=O)N[C@@H](CC(O)=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)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
C78H118N22O25
null
null
(2S)-6-amino-2-(2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)pro...
null
null
null
InChI=1S/C28H29F3N4O4S/c1-16(17-12-14-18(15-13-17)27(2,3)4)35-23-20(24(36-5)33-25(32-23)37-6)21(34-35)22(28(29,30)31)39-26(40)38-19-10-8-7-9-11-19/h7-16,22H,1-6H3
AFBKRKAYLVNQON-UHFFFAOYSA-N
CC(C1=CC=C(C=C1)C(C)(C)C)N2C3=C(C(=N2)C(C(F)(F)F)OC(=S)OC4=CC=CC=C4)C(=NC(=N3)OC)OC
C28H29F3N4O4S
CC(C1=CC=C(C=C1)C(C)(C)C)N2C3=C(C(=N2)C(C(F)(F)F)OC(=S)OC4=CC=CC=C4)C(=NC(=N3)OC)OC
[1-[1-[1-(4-tert-butylphenyl)ethyl]-4,6-dimethoxypyrazolo[5,4-d]pyrimidin-3-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione
(1-{1-[1-(4-tert-butylphenyl)ethyl]-4,6-dimethoxy-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2,2,2-trifluoroethoxy)(phenoxy)methanethione
null
null
null
InChI=1S/C17H24NO9P/c1-4-12(2)15(20)26-16(13-8-6-5-7-9-13)27-17(21)18(10-14(19)25-3)11-28(22,23)24/h5-9,12,16H,4,10-11H2,1-3H3,(H2,22,23,24)
AFBKXQDNDKDBCD-UHFFFAOYSA-N
CCC(C)C(=O)OC(OC(=O)N(CC(=O)OC)C[P](O)(O)=O)C1=CC=CC=C1
C17H24NO9P
CCC(C)C(=O)OC(OC(=O)N(CC(=O)OC)CP(O)(O)=O)C1=CC=CC=C1
null
{[(2-methoxy-2-oxoethyl)({[(2-methylbutanoyl)oxy](phenyl)methoxy}carbonyl)amino]methyl}phosphonic acid
null
null
null
InChI=1S/C34H36N.2C9H12N.Sc/c1-21(2)24-18-30(22(3)4)34(31(19-24)23(5)6)33-17-11-12-25(35-33)20-32-28-15-9-7-13-26(28)27-14-8-10-16-29(27)32;2*1-8-6-4-5-7-9(8)10(2)3;/h7-19,21-23H,20H2,1-6H3;2*4-7H,1H2,2-3H3;/q3*-1;+3
AFBPDFGPIJRQPJ-UHFFFAOYSA-N
[Sc+3]123456789[N]%10=C(C%11=C(C=C(C=C%11C(C)C)C(C)C)C(C)C)C=CC=C%10C[C-]11[C]22=CC=CC=[C]32[C]42=CC=CC=[C]512.[N]6(C)(C)C1=CC=CC=C1[CH2-]7.[N]8(C)(C)C1=CC=CC=C1[CH2-]9 |c:1,5,7,19,21,30,39,51,53,63,65,t:3,49,61,(8.83,11.07,;2.67,7.51,;2.67,5.97,;4.32,3.22,;4.32,1.87,;5.49,1.2,;6.65,1.87,;6.65,3.22,;5.49,3.89,;5.49,5.1...
C52H60N3Sc
null
null
null
null
null
null
InChI=1S/C26H26F3NO3/c1-3-4-8-24(33-21-15-9-18(10-16-21)17-25(31)32-2)23-7-5-6-22(30-23)19-11-13-20(14-12-19)26(27,28)29/h5-7,9-16,24H,3-4,8,17H2,1-2H3
AFBUCLPPUWPYLJ-UHFFFAOYSA-N
CCCCC(C1=CC=CC(=N1)C2=CC=C(C=C2)C(F)(F)F)OC3=CC=C(C=C3)CC(=O)OC
C26H26F3NO3
CCCCC(C1=CC=CC(=N1)C2=CC=C(C=C2)C(F)(F)F)OC3=CC=C(C=C3)CC(=O)OC
methyl 2-[4-[1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenyl]acetate
methyl 2-{4-[(1-{6-[4-(trifluoromethyl)phenyl]pyridin-2-yl}pentyl)oxy]phenyl}acetate
null
{"in":1,"jp":1,"wo":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C54H35N3S/c1-3-17-36(18-4-1)39-21-7-11-27-46(39)55(50-31-16-26-45-43-24-10-14-32-52(43)58-54(45)50)38-33-34-42-40-22-8-13-29-48(40)57(51(42)35-38)49-30-15-25-44-41-23-9-12-28-47(41)56(53(44)49)37-19-5-2-6-20-37/h1-35H
AFBUEUDQIHMRTF-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC=CC(N(C3=CC=C4C(=C3)N(C3=CC=CC=C43)C3=C4N(C5=CC=CC=C5C4=CC=C3)C3=CC=CC=C3)C3=C(C=CC=C3)C3=CC=CC=C3)=C12
C54H35N3S
null
null
N-{[1,1'-biphenyl]-2-yl}-9-phenyl-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-9H-[1,9'-bicarbazol]-2'-amine
null
null
null
InChI=1S/C20H22F3NO2/c1-4-16(24-19(25)18-10-5-7-13(2)14(18)3)12-26-17-9-6-8-15(11-17)20(21,22)23/h5-11,16H,4,12H2,1-3H3,(H,24,25)/t16-/m1/s1
AFBWDARTPIUOOL-MRXNPFEDSA-N
CC[C@H](COC1=CC(=CC=C1)C(F)(F)F)NC(=O)C1=C(C)C(C)=CC=C1
C20H22F3NO2
CCC(COC1=CC(=CC=C1)C(F)(F)F)NC(=O)C1=C(C)C(C)=CC=C1
null
2,3-dimethyl-N-[(2R)-1-[3-(trifluoromethyl)phenoxy]butan-2-yl]benzamide
null
null
null
InChI=1S/C43H72N10O11S/c1-22(2)20-32(51-37(57)26(7)49-42(62)34(23(3)4)53-38(58)27(8)47-39(59)30(45)17-19-65-9)40(60)48-24(5)35(55)46-25(6)36(56)52-33(21-28-13-15-29(54)16-14-28)41(61)50-31(43(63)64)12-10-11-18-44/h13-16,22-27,30-34,54H,10-12,17-21,44-45H2,1-9H3,(H,46,55)(H,47,59)(H,48,60)(H,49,62)(H,50,61)(H,51,57)(H,5...
AFBWINONNJHSHE-LLFYXWHPSA-N
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(O)=O
C43H72N10O11S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]hexanoic acid
null
null
null
InChI=1S/C12H14BrNO2.ClH/c13-10-3-5-11(6-4-10)16-12(15)9-2-1-7-14-8-9;/h3-6,9,14H,1-2,7-8H2;1H
AFBWMUMUTCVWQB-UHFFFAOYSA-N
Cl.BrC1=CC=C(OC(=O)C2CCCNC2)C=C1
C12H15BrClNO2
null
null
4-bromophenyl piperidine-3-carboxylate hydrochloride
null
null
null
InChI=1S/C16H15N5O2/c1-3-12-8-20-21(9-12)15-14(4-13(10-22)7-17-15)23-16-18-5-11(2)6-19-16/h4-10H,3H2,1-2H3
AFBXJZQPBBOESD-UHFFFAOYSA-N
CCC1=CN(N=C1)C1=C(OC2=NC=C(C)C=N2)C=C(C=O)C=N1
C16H15N5O2
CCC1=CN(N=C1)C1=C(OC2=NC=C(C)C=N2)C=C(C=O)C=N1
null
6-(4-ethyl-1H-pyrazol-1-yl)-5-[(5-methylpyrimidin-2-yl)oxy]pyridine-3-carbaldehyde
null
null
null
InChI=1S/C21H29O7P/c1-12(22)27-29(25,26)28-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3,(H,25,26)/t14-,15-,16-,19-,20-,21-/m0/s1
AFBXRPHXKKMPOW-XFKPDKBWSA-N
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@H](CC[C@]12C)O[P](O)(=O)OC(C)=O
C21H29O7P
[H]C12CCC(=O)C1(C)CCC1([H])C2([H])C(=O)C=C2CC(CCC12C)OP(O)(=O)OC(C)=O
null
{[(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1,4-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}(acetyloxy)phosphinic acid
null
null
null
InChI=1S/C16H14BrClF3N3O6S/c1-7(2)24-15(26)10(12(13(18)23-24)30-31(27,28)29-3)14(25)22-9-6-4-5-8(17)11(9)16(19,20)21/h4-7H,1-3H3,(H,22,25)
AFBZMMNWXMHAQW-UHFFFAOYSA-N
CO[S](=O)(=O)OC1=C(C(=O)NC2=C(C(Br)=CC=C2)C(F)(F)F)C(=O)N(N=C1Cl)C(C)C
C16H14BrClF3N3O6S
COS(=O)(=O)OC1=C(C(=O)NC2=C(C(Br)=CC=C2)C(F)(F)F)C(=O)N(N=C1Cl)C(C)C
null
5-{[3-bromo-2-(trifluoromethyl)phenyl]carbamoyl}-3-chloro-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl methyl sulfate
null
null
null
InChI=1S/C77H83N6O.Ir/c1-9-19-63(20-10-2)67-41-42-69-68-27-17-18-28-70(68)84-74(69)73(67)83-48-45-80-77(83)66-39-33-62(34-40-66)26-16-13-23-59(21-11-14-24-60-29-35-64(36-30-60)75-78-43-46-81(75)71-55(5)49-53(3)50-56(71)6)22-12-15-25-61-31-37-65(38-32-61)76-79-44-47-82(76)72-57(7)51-54(4)52-58(72)8;/h17-18,27-35,37,39,4...
AFCFACPQEHGAOX-UHFFFAOYSA-N
C1(=C(N2C=C[N]3=C2C2=CC=C4CCCCC5CCCCC6=CC=C7[C-]([Ir+3]33([C-]2=C4)([C-]2=CC(CCCC5)=CC=C2C2=[N]3C=CN2C2=C(C)C=C(C)C=C2C)[N]2=C7N(C3=C4OC5=CC=CC=C5C4=CC=C3C(CCC)CCC)C=C2)=C6)C(C)=CC(C)=C1)C
C77H83IrN6O
null
null
null
null
null
null
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h5-8,10-12,22-23H,4,9H2,1-3H3
AFCGZJYZEWXXMY-UHFFFAOYSA-N
CC(C)CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)OC
C21H22O5
CC(C)CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)OC
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)chromen-4-one
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4H-chromen-4-one
null
null
null
InChI=1S/C14H15NO3S/c1-2-3-8-18-11-6-4-10(5-7-11)9-12-13(16)15-14(17)19-12/h4-7,9H,2-3,8H2,1H3,(H,15,16,17)/b12-9-
AFCIKPDGHNLMNQ-XFXZXTDPSA-N
CCCCOC1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)S2
C14H15NO3S
CCCCOC1=CC=C(C=C1)C=C2C(=O)NC(=O)S2
(5Z)-5-[(4-butoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
(5Z)-5-[(4-butoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000228","CHEMONTID:0000128","CHEMONTID:0003033","CHEMONTID:0001368","CHEMONTID:0000364","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002341","intermediateNodes":[...
null
null
InChI=1S/C24H33N5O5S/c1-17-16-35-23(24(32)34-18-6-9-25-10-7-18)22(17)27-21(31)15-29(11-4-2-3-5-12-29)14-20(30)26-19-8-13-33-28-19/h8,13,16,18,25H,2-7,9-12,14-15H2,1H3,(H-,26,27,28,30,31,32)/p+1
AFCJSHTUEAUTKB-UHFFFAOYSA-O
CC1=CSC(=C1NC(=O)C[N+]2(CCCCCC2)CC(=O)NC3=NOC=C3)C(=O)OC4CCNCC4
C24H34N5O5S
CC1=CSC(=C1NC(=O)C[N+]2(CCCCCC2)CC(=O)NC3=NOC=C3)C(=O)OC4CCNCC4
piperidin-4-yl 4-methyl-3-[[2-[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
1-[({4-methyl-2-[(piperidin-4-yloxy)carbonyl]thiophen-3-yl}carbamoyl)methyl]-1-{[(1,2-oxazol-3-yl)carbamoyl]methyl}azepan-1-ium
null
null
null
InChI=1S/C14H18F3N3S2/c1-5-6-10-9-11(20(4)18-10)12(13(21)19(2)3)22-8-7-14(15,16)17/h1,9,12H,6-8H2,2-4H3
AFCLEXVOKHZTFF-UHFFFAOYSA-N
CN(C)C(=S)C(SCCC(F)(F)F)C1=CC(CC#C)=NN1C
C14H18F3N3S2
null
null
N,N-dimethyl-2-[1-methyl-3-(prop-2-yn-1-yl)-1H-pyrazol-5-yl]-2-[(3,3,3-trifluoropropyl)sulfanyl]ethanethioamide
null
null
null
InChI=1S/C58H94N14O15/c1-8-34(6)48(72-50(78)38(61)20-22-46(73)74)57(85)64-35(7)49(77)68-44(28-36-16-10-9-11-17-36)55(83)70-42(26-32(2)3)53(81)66-39(18-12-14-24-59)51(79)65-40(19-13-15-25-60)52(80)69-43(27-33(4)5)54(82)71-45(29-37-30-62-31-63-37)56(84)67-41(58(86)87)21-23-47(75)76/h9-11,16-17,30-35,38-45,48H,8,12-15,18-...
AFCLLLFAJDERLK-QKVVMIBASA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C58H94N14O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanamido]propanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanamido]hexanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]pentanedioic acid
null
null
null
InChI=1S/C47H63N7O13/c1-25(2)19-33(48)41(60)49-35(22-29-11-15-31(56)16-12-29)43(62)50-36(21-28-9-7-6-8-10-28)45(64)54-40(27(5)55)46(65)52-34(20-26(3)4)42(61)51-37(24-39(58)59)44(63)53-38(47(66)67)23-30-13-17-32(57)18-14-30/h6-18,25-27,33-38,40,55-57H,19-24,48H2,1-5H3,(H,49,60)(H,50,62)(H,51,61)(H,52,65)(H,53,63)(H,54,6...
AFCMINWRYPUHTF-AYADZQJKSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C47H63N7O13
null
null
(3S)-3-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C20H23ClN4O8S2/c1-11-6-7-34-14(11)15(26)31-17(16(27)33-20(2,3)4)32-19(28)24(5)13(10-25(29)30)22-8-12-9-23-18(21)35-12/h6-7,9-10,17,22H,8H2,1-5H3/b13-10+
AFCPOYZJBQEVQI-JLHYYAGUSA-N
CN(C(=O)OC(OC(=O)C1=C(C)C=CS1)C(=O)OC(C)(C)C)C(\NCC1=CN=C(Cl)S1)=C\[N](=O)=O
C20H23ClN4O8S2
null
null
tert-butyl 2-({[(E)-1-{[(2-chloro-1,3-thiazol-5-yl)methyl]amino}-2-nitroethenyl](methyl)carbamoyl}oxy)-2-[(E)-3-methylthiophene-2-carbonyloxy]acetate
null
null
null
InChI=1S/C16H16N4OS/c1-19-15(17-13-9-5-3-6-10-13)20(2)22(21)16(19)18-14-11-7-4-8-12-14/h3-12H,1-2H3
AFCRVNIVPGIFGL-UHFFFAOYSA-N
CN1C(=NC2=CC=CC=C2)N(C)[S](=O)C1=NC1=CC=CC=C1
C16H16N4OS
CN1C(=NC2=CC=CC=C2)N(C)S(=O)C1=NC1=CC=CC=C1
null
2,4-dimethyl-3,5-bis(phenylimino)-1λ⁴,2,4-thiadiazolidin-1-one
null
null
null
InChI=1S/C22H29N7O6/c1-2-34-21(33)12-8-24-29(9-12)22-26-18(25-13-6-4-3-5-7-13)15-19(27-22)28(11-23-15)20-17(32)16(31)14(10-30)35-20/h8-9,11,13-14,16-17,20,30-32H,2-7,10H2,1H3,(H,25,26,27)/t14-,16-,17-,20-/m1/s1
AFCSGZQBWPLSJY-WVSUBDOOSA-N
CCOC(=O)C1=CN(N=C1)C1=NC(NC2CCCCC2)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
C22H29N7O6
CCOC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
ethyl 1-[6-(cyclohexylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
ethyl 1-[6-(cyclohexylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl]-1H-pyrazole-4-carboxylate
{"alternativeParents":["CHEMONTID:0003454","CHEMONTID:0002203","CHEMONTID:0001497","CHEMONTID:0002350","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:0001238","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000394...
null
null
InChI=1S/C7H13NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h4-6,9H,1-3,8H2,(H,10,11)/t4-,5+,6-/m0/s1
AFCVBGDPEYZGRP-LMPMJJBRSA-N
N[C@H]1C[C@@H](O)C[C@H](C1)C(O)=O
C7H13NO3
null
null
(1S,3R,5S)-3-amino-5-hydroxycyclohexane-1-carboxylic acid
null
null
null
InChI=1S/C21H18F3N5O3/c22-21(23,24)20-27-18(29-32-20)15-6-7-16(26-12-15)17(13-8-10-25-11-9-13)28-31-19(30)14-4-2-1-3-5-14/h6-12,14H,1-5H2
AFCVPIMPWUNODO-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(N=C1)C(=NOC(=O)C1CCCCC1)C1=CC=NC=C1
C21H18F3N5O3
null
null
[(pyridin-4-yl)({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl})methylidene]amino cyclohexanecarboxylate
null
null
null
InChI=1S/C17H21N5O2/c1-3-6-22-15(13-5-4-9-24-13)20-14-16(18-12(2)19-17(14)22)21-7-10-23-11-8-21/h4-5,9H,3,6-8,10-11H2,1-2H3
AFCWXUGBSCXCOP-UHFFFAOYSA-N
CCCN1C(=NC2=C(N=C(C)N=C12)N1CCOCC1)C1=CC=CO1
C17H21N5O2
CCCN1C(=NC2=C(N=C(C)N=C12)N1CCOCC1)C1=CC=CO1
null
8-(furan-2-yl)-2-methyl-6-(morpholin-4-yl)-9-propyl-9H-purine
null
null
null
InChI=1S/C23H20ClF3N4O2/c1-2-8-33-23(32)17(12-29)21(31-30)10-15(14-4-3-5-19(25)22(14)27)16(11-28)13-6-7-18(24)20(26)9-13/h3-7,9,15-17H,2,8,10,30H2,1H3
AFCXHVLAUKIBDQ-UHFFFAOYSA-N
CCCOC(=O)C(C#N)C(CC(C(C#N)C1=CC(F)=C(Cl)C=C1)C1=C(F)C(F)=CC=C1)=NN
C23H20ClF3N4O2
null
null
propyl 6-(4-chloro-3-fluorophenyl)-2,6-dicyano-5-(2,3-difluorophenyl)-3-hydrazinylidenehexanoate
null
null
null
InChI=1S/C10H11NO3/c1-2-14-10(11)7-3-4-8(6-12)9(13)5-7/h3-6,11,13H,2H2,1H3
AFDGQDWQVKZFLA-UHFFFAOYSA-N
CCOC(=N)C1=CC(O)=C(C=O)C=C1
C10H11NO3
null
null
ethyl 4-formyl-3-hydroxybenzene-1-carboximidate
null
null
null
InChI=1S/C21H20N2O7S/c1-28-16-11-14-8-9-22(31(26,27)17-6-3-5-15(12-17)23(24)25)21(18-7-4-10-30-18)20(14)19(13-16)29-2/h3-7,10-13,21H,8-9H2,1-2H3
AFDGQFLGPZRIQB-UHFFFAOYSA-N
COC1=CC(OC)=C2C(N(CCC2=C1)[S](=O)(=O)C1=CC(=CC=C1)[N](=O)=O)C1=CC=CO1
C21H20N2O7S
COC1=CC(=C2C(N(CCC2=C1)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])C4=CC=CO4)OC
1-(furan-2-yl)-6,8-dimethoxy-2-(3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
1-(furan-2-yl)-6,8-dimethoxy-2-(3-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000036","CHEMONTID:0000138","CHEMONTID:0004612","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001157","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000...
{"wo":1,"ep":2}
null
InChI=1S/C20H20ClN3O/c1-15(2)25-24-19(12-17-4-3-11-22-13-17)18-6-5-16(14-23-18)7-8-20(21)9-10-20/h3-6,11,13-15H,9-10,12H2,1-2H3
AFDQMYOWUWGEIJ-UHFFFAOYSA-N
CC(C)ON=C(CC1=CN=CC=C1)C1=NC=C(C=C1)C#CC1(Cl)CC1
C20H20ClN3O
CC(C)ON=C(CC1=CN=CC=C1)C1=NC=C(C=C1)C#CC1(Cl)CC1
null
(1-{5-[2-(1-chlorocyclopropyl)ethynyl]pyridin-2-yl}-2-(pyridin-3-yl)ethylidene)(propan-2-yloxy)amine
null
null
null
InChI=1S/C18H18N2O3/c1-13(12-17(21)14-6-4-3-5-7-14)19-20-18(22)15-8-10-16(23-2)11-9-15/h3-11H,12H2,1-2H3,(H,20,22)
AFDRPTQBLSKJMK-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)NN=C(C)CC(=O)C1=CC=CC=C1
C18H18N2O3
null
null
4-methoxy-N'-(4-oxo-4-phenylbutan-2-ylidene)benzohydrazide
null
null
null
InChI=1S/C22H24BrFN2O3/c1-6-26-20(27)18(16(11-25-26)29-21(28)22(3,4)5)17-13-8-7-9-15(23)14(13)10-12(2)19(17)24/h7-9,11-12H,6,10H2,1-5H3
AFDSWYDSFQOYKO-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C(C)(C)C)=C(C1=O)C1=C(F)C(C)CC2=C(Br)C=CC=C12
C22H24BrFN2O3
null
null
5-(5-bromo-2-fluoro-3-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C26H31N5O/c1-3-5-13-23-30-24-25(31(23)16-9-10-17-32-28-4-2)21-15-14-20(18-22(21)29-26(24)27)19-11-7-6-8-12-19/h4,6-8,11-12,14-15,18H,3,5,9-10,13,16-17H2,1-2H3,(H2,27,29)/b28-4+
AFDULSPDAICCPO-KLCRIKRISA-N
CCCCC1=NC2=C(N1CCCCO\N=C\C)C1=CC=C(C=C1N=C2N)C1=CC=CC=C1
C26H31N5O
CCCCC1=NC2=C(N1CCCCON=CC)C1=CC=C(C=C1N=C2N)C1=CC=CC=C1
null
2-butyl-1-(4-{[(E)-ethylideneamino]oxy}butyl)-7-phenyl-1H-imidazo[4,5-c]quinolin-4-amine
null
null
null
InChI=1S/C17H18ClF2NO3S/c1-2-24-16(23)13-4-6-15(22)21(13)9-10-8-17(19,20)25-14-5-3-11(18)7-12(10)14/h3,5,7,10,13H,2,4,6,8-9H2,1H3/t10-,13+/m0/s1
AFDWRXDBMFYIHK-KQKSKQCLSA-N
CCOC(=O)[C@H]1CCC(=O)N1C[C@@H]1CC(F)(F)SC2=CC=C(Cl)C=C12
C17H18ClF2NO3S
null
null
ethyl (2R)-1-{[(4R)-6-chloro-2,2-difluoro-3,4-dihydro-2H-1-benzothiopyran-4-yl]methyl}-5-oxopyrrolidine-2-carboxylate
null
null
null
InChI=1S/C57H45N/c1-56(2,3)37-30-32-42-47-26-17-29-52(54(47)55(48(42)34-37)53-45-24-11-9-21-40(45)41-22-10-12-25-46(41)53)58(51-28-16-14-20-39(51)36-18-7-6-8-19-36)38-31-33-44-43-23-13-15-27-49(43)57(4,5)50(44)35-38/h6-35H,1-5H3
AFDXVKWTJNDDDK-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2C3=CC=CC(N(C4=CC=C5C6=CC=CC=C6C(C)(C)C5=C4)C4=C(C=CC=C4)C4=CC=CC=C4)=C3C(C2=C1)=C1C2=CC=CC=C2C2=CC=CC=C12
C57H45N
null
null
N-{[1,1'-biphenyl]-2-yl}-7-tert-butyl-N-(9,9-dimethyl-9H-fluoren-2-yl)-[9,9'-bifluorenyliden]-1-amine
null
null
null
InChI=1S/C32H46N4O7/c1-5-8-22(4)41-20-27-31(32(37)38)26(23-11-13-28-29(17-23)43-21-42-28)19-34(27)15-16-35(24(9-6-2)10-7-3)30-14-12-25(18-33-30)36(39)40/h11-14,17-18,22,24,26-27,31H,5-10,15-16,19-21H2,1-4H3,(H,37,38)/t22?,26-,27+,31-/m1/s1
AFDYJYDLQKOKEI-XVQWFXRQSA-N
CCCC(C)OC[C@H]1[C@@H]([C@H](CN1CCN(C(CCC)CCC)C1=CC=C(C=N1)[N](=O)=O)C1=CC=C2OCOC2=C1)C(O)=O
C32H46N4O7
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(heptan-4-yl)(5-nitropyridin-2-yl)amino]ethyl}-2-[(pentan-2-yloxy)methyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C25H19F2N5O3/c1-4-15-7-6-8-21(32-25(33)31(3)29-30-32)20(15)14-34-22-10-9-17(12-19(22)24(26)27)23-16(5-2)11-18(13-28)35-23/h1,6-12,24H,5,14H2,2-3H3
AFDYSHZIYAHOQM-UHFFFAOYSA-N
CCC1=C(OC(=C1)C#N)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1
C25H19F2N5O3
null
null
5-[3-(difluoromethyl)-4-{[2-ethynyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl]-4-ethylfuran-2-carbonitrile
null
null
null
InChI=1S/C11H8F3N5O3S/c1-23(20)7-2-6(18-21-7)9-15-3-5(4-16-9)8-17-10(22-19-8)11(12,13)14/h3-4,7H,2H2,1H3
AFEAKCCJTVMSIP-UHFFFAOYSA-N
C[S](=O)C1CC(=NO1)C1=NC=C(C=N1)C1=NOC(=N1)C(F)(F)F
C11H8F3N5O3S
null
null
2-(5-methanesulfinyl-4,5-dihydro-1,2-oxazol-3-yl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine
null
null
null
InChI=1S/C21H13F3N6O3S/c1-34-20-18(27-16-6-3-12(10-28(16)20)17-25-7-2-8-30(17)32)29-11-26-15-9-13(33-21(22,23)24)4-5-14(15)19(29)31/h2-11H,1H3
AFEAKPVYPHQOEC-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(=CN12)C1=NC=CC=[N]1=O)N1C=NC2=CC(OC(F)(F)F)=CC=C2C1=O
C21H13F3N6O3S
null
null
3-[3-(methylsulfanyl)-6-(1-oxo-1λ⁵-pyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]-7-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C31H44N2O8/c1-3-4-5-6-7-8-14-32-29(38)27-24(36)23(35)25(37)30(41-27)39-21-12-9-17-16-19-18-10-11-20(34)28-31(18,13-15-33(19)2)22(17)26(21)40-28/h9-12,18-20,23-25,27-28,30,34-37H,3-8,13-16H2,1-2H3,(H,32,38)/t18-,19+,20-,23-,24+,25+,27-,28-,30+,31-/m0/s1
AFEBUYSLCJJQAB-NKBIGWLLSA-N
[H][C@@]12OC3=C(O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)C(=O)NCCCCCCCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
C31H44N2O8
[H]C12OC3=C(OC4OC(C(O)C(O)C4O)C(=O)NCCCCCCCC)C=CC4=C3C11CCN(C)C([H])(C4)C1([H])C=CC2O
null
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}-N-octyloxane-2-carboxamide
null
null
null
InChI=1S/C17H11ClF3N3O2S/c18-14-12(19)4-10(5-13(14)27-17(20)21)15-11(7-24(8-25)23-15)16(26)9-2-1-3-22-6-9/h1-7,17,25H,8H2
AFEFEABXFQJPRZ-UHFFFAOYSA-N
OCN1C=C(C(=O)C2=CN=CC=C2)C(=N1)C1=CC(SC(F)F)=C(Cl)C(F)=C1
C17H11ClF3N3O2S
OCN1C=C(C(=O)C2=CN=CC=C2)C(=N1)C1=CC(SC(F)F)=C(Cl)C(F)=C1
null
(3-{4-chloro-3-[(difluoromethyl)sulfanyl]-5-fluorophenyl}-4-(pyridine-3-carbonyl)-1H-pyrazol-1-yl)methanol
null
null
null
InChI=1S/C28H47N7O6/c1-16(2)13-19(29)23(37)35-22(15-36)25(39)34-21(14-17-8-10-18(11-9-17)28(3,4)5)24(38)33-20(26(40)41)7-6-12-32-27(30)31/h8-11,16,19-22,36H,6-7,12-15,29H2,1-5H3,(H,33,38)(H,34,39)(H,35,37)(H,40,41)(H4,30,31,32)/t19-,20-,21-,22-/m0/s1
AFEHXUJDLRQBDG-CMOCDZPBSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)C(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C28H47N7O6
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]-3-(4-tert-butylphenyl)propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C11H10ClF3N2O3/c12-8-5-6(1-2-7(8)11(13,14)15)16-17-9(18)3-4-10(19)20/h1-2,5,16H,3-4H2,(H,17,18)(H,19,20)
AFEIROHYBAJPCQ-UHFFFAOYSA-N
OC(=O)CCC(=O)NNC1=CC(Cl)=C(C=C1)C(F)(F)F
C11H10ClF3N2O3
null
null
3-{N'-[3-chloro-4-(trifluoromethyl)phenyl]hydrazinecarbonyl}propanoic acid
null
null
null
InChI=1S/C47H60N16O10/c1-57(2)17-10-14-48-35(64)12-15-51-42(68)32-20-28(23-59(32)4)53-44(70)34-21-29(24-61(34)6)54-43(69)33-19-27(22-60(33)5)52-36(65)11-9-13-50-45(71)37-39(66)30(25-62(37)7)55-46(72)38-40(67)31(26-63(38)8)56-47(73)41-49-16-18-58(41)3/h16,18-26,66-67H,9-15,17H2,1-8H3,(H,48,64)(H,50,71)(H,51,68)(H,52,65)...
AFEKZKUTNKKHGQ-UHFFFAOYSA-N
CN(C)CCCNC(=O)CCNC(=O)C1=CC(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)CCCNC(=O)C4=C(O)C(NC(=O)C5=C(O)C(NC(=O)C6=NC=CN6C)=CN5C)=CN4C)=CN3C)=CN2C)=CN1C
C47H60N16O10
CN(C)CCCNC(=O)CCNC(=O)C1=CC(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)CCCNC(=O)C4=C(O)C(NC(=O)C5=C(O)C(NC(=O)C6=NC=CN6C)=CN5C)=CN4C)=CN3C)=CN2C)=CN1C
null
N-(5-{[5-({3-[(5-{[5-({5-[(2-{[3-(dimethylamino)propyl]carbamoyl}ethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]propyl}carbamoyl)-4-hydroxy-1-methyl-1H-pyrrol-3-yl]carbamoyl}-4-hydroxy-1-methyl-1H-pyrrol-3-yl)-1-methyl-1H-imidazole-2-carboxamide
null
null
null
InChI=1S/C52H87N19O16S/c1-5-26(2)39(53)47(83)64-30(11-7-16-60-52(56)57)41(77)68-34(23-72)43(79)65-31(14-19-88-4)48(84)70-17-8-13-37(70)46(82)69-35(24-73)44(80)67-33(20-28-22-58-25-61-28)49(85)71-18-9-12-36(71)45(81)66-32(21-38(74)75)42(78)63-29(10-6-15-59-51(54)55)40(76)62-27(3)50(86)87/h22,25-27,29-37,39,72-73H,5-21,2...
AFELMHGPPLWJNX-JLLFEUPISA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(O)=O
C52H87N19O16S
null
null
(3S)-3-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-{[(1S)-4-carbamimidamido-1-{[(...
null
null
null
InChI=1S/C20H18O2/c21-16-10-11-20(18(14-16)15-6-2-1-3-7-15)12-13-22-19-9-5-4-8-17(19)20/h1-11,18H,12-14H2/t18-,20+/m1/s1
AFEMSOZSMUHANE-QUCCMNQESA-N
C1COC2=CC=CC=C2[C@]13C=CC(=O)C[C@@H]3C4=CC=CC=C4
C20H18O2
C1COC2=CC=CC=C2C13C=CC(=O)CC3C4=CC=CC=C4
(4S,5'R)-5'-phenylspiro[2,3-dihydrochromene-4,4'-cyclohex-2-ene]-1'-one
(4S,6'R)-6'-phenyl-2,3-dihydrospiro[1-benzopyran-4,1'-cyclohexan]-2'-en-4'-one
null
null
null
InChI=1S/C49H84N18O14S2/c50-19-3-1-7-28(52)39(72)60-31(15-17-37(53)69)42(75)61-30(9-5-21-58-48(54)55)41(74)65-34(23-26-11-13-27(68)14-12-26)44(77)62-29(8-2-4-20-51)40(73)63-32(16-18-38(70)71)43(76)66-36(25-83)46(79)67-35(24-82)45(78)64-33(47(80)81)10-6-22-59-49(56)57/h11-14,28-36,68,82-83H,1-10,15-25,50-52H2,(H2,53,69)...
AFEQRQQBCVJGMU-VXJRNSOOSA-N
NCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C49H84N18O14S2
null
null
(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-[(2S)-2,6-diaminohexanamido]butanamido]pentanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C18H12ClN3O2S2/c19-13-4-2-1-3-12(13)14-9-26-18-21-20-17(22(14)18)25-8-11-5-6-15-16(7-11)24-10-23-15/h1-7,9H,8,10H2
AFESTMGJWADNSN-UHFFFAOYSA-N
C1OC2=C(O1)C=C(C=C2)CSC3=NN=C4N3C(=CS4)C5=CC=CC=C5Cl
C18H12ClN3O2S2
C1OC2=C(O1)C=C(C=C2)CSC3=NN=C4N3C(=CS4)C5=CC=CC=C5Cl
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole
{"alternativeParents":["CHEMONTID:0002124","CHEMONTID:0001099","CHEMONTID:0003863","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:000415...
{"us":1,"wo":1}
null
InChI=1S/C23H21N9O2S/c1-30-9-8-19(29-30)32-17-7-3-6-16-20(17)14(28-32)12-15(23(34)31(16)2)24-22(33)21-25-18(26-27-21)11-13-5-4-10-35-13/h3-10,15H,11-12H2,1-2H3,(H,24,33)(H,25,26,27)/t15-/m0/s1
AFEVGPYINQVMHE-HNNXBMFYSA-N
CN1C=CC(=N1)N1N=C2C[C@H](NC(=O)C3=NN=C(CC4=CC=CS4)N3)C(=O)N(C)C3=C2C1=CC=C3
C23H21N9O2S
null
null
N-[(11S)-9-methyl-3-(1-methyl-1H-pyrazol-3-yl)-10-oxo-2,3,9-triazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-11-yl]-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazole-3-carboxamide
null
null
null
InChI=1S/C23H16F8N4O3/c1-11-8-18(38-19(11)20(24)25)12-6-7-17(15(9-12)23(29,30)31)37-10-13-14(22(26,27)28)4-3-5-16(13)35-21(36)34(2)32-33-35/h3-9,20H,10H2,1-2H3
AFEVMRCANQQAKO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=CC(C)=C(O2)C(F)F)C(F)(F)F)C(=CC=C1)C(F)(F)F
C23H16F8N4O3
null
null
1-[2-({4-[5-(difluoromethyl)-4-methylfuran-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H30N2O/c1-3-13-34(14-4-1)47(35-15-5-2-6-16-35)40-19-9-10-20-43(40)50-44-28-24-33(30-41(44)47)36-25-26-39(38-18-8-7-17-37(36)38)42-27-23-32-22-21-31-12-11-29-48-45(31)46(32)49-42/h1-30H
AFEWJOUXKKYBLO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3OC4=C2C=C(C=C4)C5=CC=C(C6=CC=CC=C65)C7=NC8=C(C=CC9=C8N=CC=C9)C=C7)C1=CC=CC=C1
C47H30N2O
C1=CC=C(C=C1)C2(C3=CC=CC=C3OC4=C2C=C(C=C4)C5=CC=C(C6=CC=CC=C65)C7=NC8=C(C=CC9=C8N=CC=C9)C=C7)C1=CC=CC=C1
2-[4-(9,9-diphenylxanthen-2-yl)naphthalen-1-yl]-1,10-phenanthroline
2-[4-(9,9-diphenyl-9H-xanthen-2-yl)naphthalen-1-yl]-1,10-phenanthroline
null
null
null
InChI=1S/C38H40N4.CH3O.Ga/c1-9-26-21(5)30-18-34-28(11-3)23(7)37(41-34)36(25-16-14-13-15-17-25)38-24(8)29(12-4)35(42-38)19-31-22(6)27(10-2)33(40-31)20-32(26)39-30;1-2;/h13-20H,9-12H2,1-8H3;1H3;/q-2;-1;+3
AFEZYMJJGORGBW-UHFFFAOYSA-N
CCC1=C(C)C2=C(C3=[N]4C(=CC5=C(C)C(CC)=C6C=C7C(CC)=C(C)C8=[N]7[Ga+3]4([O-]C)([N-]56)[N-]2C1=C8)C(CC)=C3C)C1=CC=CC=C1 |c:2,9,11,25,43,49,51,t:5,7,16,18,22,38,47,(10.77,,;9.44,.77,;9.44,2.31,;10.33,3.27,;11.85,3,;9.8,4.53,;10.64,5.97,;9.8,7.42,;8.11,7.42,;8.11,9.1,;6.67,9.94,;5.23,9.1,;3.96,9.7,;3.7,11.22,;3,8.68,;1.67,9....
C39H43GaN4O
CCC1=C(C)C2=C(C3=[N]4C(=CC5=C(C)C(CC)=C6C=C7C(CC)=C(C)C8=[N]7[Ga+3]4([O-]C)([N-]56)[N-]2C1=C8)C(CC)=C3C)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/3C10H9NSe.Ir/c3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h3*2-6,12H,1H3;/q;;;+3/p-3
AFFCUUPWKMVVOQ-UHFFFAOYSA-K
CC1=[N]2C3=C(C=CC=C3[Se-][Ir+3]2234[Se-]C5=CC=CC6=C5[N]2=C(C)C=C6)C=C1.CC1=[N]3C2=C(C=CC=C2[Se-]4)C=C1 |c:5,7,16,18,22,25,28,31,36,38,43,t:1,3,14,34,(5.2,10,;3.99,9.3,;3.99,7.75,;2.66,6.98,;1.33,7.75,;,6.98,;,5.43,;1.33,4.65,;2.66,5.43,;3.99,4.65,;6.65,6.2,;6.65,9.3,;7.98,10.08,;7.98,11.63,;9.31,12.4,;10.64,11.63,;10.6...
C30H24IrN3Se3
CC1=NC2=C(C=CC=C2[Se-])C=C1.CC1=NC2=C(C=CC=C2[Se-])C=C1.CC1=NC2=C(C=CC=C2[Se-])C=C1.[Ir+3]
iridium(3+);2-methylquinoline-8-selenolate
null
{"alternativeparents":["CHEMONTID:0004152","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0003997","CHEMONTID:0004139","CHEMONTID:0002468","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0001253","directparent":"CHEMONTID:0001253","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C22H24NO4/c1-12-14-8-18(24-4)19(25-5)9-15(14)21-20(12)13-6-7-17-22(27-11-26-17)16(13)10-23(21,2)3/h6-9,12H,10-11H2,1-5H3/q+1
AFFDTDAWHIKMLM-UHFFFAOYSA-N
COC1=C(OC)C=C2C(=C1)C(C)C1=C2[N+](C)(C)CC2=C3OCOC3=CC=C12
C22H24NO4
null
null
6,7-dimethoxy-3,11,11-trimethyl-15,17-dioxa-11-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁸]icosa-1(20),2(10),4,6,8,13,18-heptaen-11-ium
null
null
null
InChI=1S/C20H29FN2O3Si/c1-7-25-18(24)16-13-22-19(21)23(16)17(15-11-9-8-10-12-15)14-26-27(5,6)20(2,3)4/h8-13,17H,7,14H2,1-6H3
AFFFFVRZCYWSON-UHFFFAOYSA-N
CCOC(=O)C1=CN=C(N1C(CO[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)F
C20H29FN2O3Si
CCOC(=O)C1=CN=C(N1C(CO[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)F
ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate
ethyl 1-{2-[(tert-butyldimethylsilyl)oxy]-1-phenylethyl}-2-fluoro-1H-imidazole-5-carboxylate
null
null
null
InChI=1S/C25H23N5O3/c1-16-19-8-7-17(13-20(19)27-26-16)24(32)29-11-9-25(10-12-29)14-21(31)23-22(33-25)15-30(28-23)18-5-3-2-4-6-18/h2-8,13,15H,9-12,14H2,1H3,(H,26,27)
AFFIVXRGFDAVTK-UHFFFAOYSA-N
CC1=C2C=CC(=CC2=NN1)C(=O)N3CCC4(CC3)CC(=O)C5=NN(C=C5O4)C6=CC=CC=C6
C25H23N5O3
CC1=C2C=CC(=CC2=NN1)C(=O)N3CCC4(CC3)CC(=O)C5=NN(C=C5O4)C6=CC=CC=C6
1'-(3-methyl-2H-indazole-6-carbonyl)-2-phenylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
1-(3-methyl-1H-indazole-6-carbonyl)-2'-phenyl-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'-one
{"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0000080","CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002621","...
null
null
InChI=1S/C17H15F3N2O4S2/c1-8-5-6-9(2)14-11(8)10(7-27-14)12-13(26-28(4,24)25)15(17(18,19)20)21-22(3)16(12)23/h5-7H,1-4H3
AFFJDZHWCOFUNZ-UHFFFAOYSA-N
CN1N=C(C(O[S](C)(=O)=O)=C(C2=CSC3=C(C)C=CC(C)=C23)C1=O)C(F)(F)F
C17H15F3N2O4S2
null
null
5-(4,7-dimethyl-1-benzothiophen-3-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C17H19NO3/c1-3-12-8-7-11-17(12,16(19)20-4-2)15-18-13-9-5-6-10-14(13)21-15/h3,5-6,9-10,12H,1,4,7-8,11H2,2H3/t12-,17-/m0/s1
AFFNCYQJOJUJFM-SJCJKPOMSA-N
CCOC(=O)[C@]1(CCC[C@@H]1C=C)C1=NC2=CC=CC=C2O1
C17H19NO3
null
null
ethyl (1S,2R)-1-(1,3-benzoxazol-2-yl)-2-ethenylcyclopentane-1-carboxylate
null
null
null
InChI=1S/C20H22F5N5O/c1-12-5-14(29-3-4-30-15(8-29)7-16(27-30)20(23,24)25)6-13(2)18(12)26-17(31)9-28-10-19(21,22)11-28/h5-7H,3-4,8-11H2,1-2H3,(H,26,31)
AFFOLVLYHIEWNS-UHFFFAOYSA-N
null
C20H22F5N5O
null
2-(3,3-difluoroazetidin-1-yl)-N-[2,6-dimethyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]phenyl]acetamide
2-(3,3-difluoroazetidin-1-yl)-N-{2,6-dimethyl-4-[2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]phenyl}acetamide
null
null
null
InChI=1S/C11H16OSi/c1-10(12-13(2,3)4)11-8-6-5-7-9-11/h5-9H,1H2,2-4H3/i5D,6D,7D,8D,9D
AFFPCIMDERUIST-CFEWMVNUSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C(=C)O[Si](C)(C)C
C11H16OSi
C[Si](C)(C)OC(=C)C1=CC=CC=C1
trimethyl-[1-(2,3,4,5,6-pentadeuteriophenyl)ethenoxy]silane
trimethyl({1-[(2,3,4,5,6-²H₅)phenyl]ethenyl}oxy)silane
null
null
null
InChI=1S/C22H22ClFN4O3S/c1-27-21(22(29)25-14-4-9-19(24)18(23)10-14)17-8-7-16(11-20(17)26-27)32(30,31)28(15-5-6-15)12-13-2-3-13/h4,7-11,13,15H,2-3,5-6,12H2,1H3,(H,25,29)
AFFQSSQBWNNUNY-UHFFFAOYSA-N
CN1N=C2C=C(C=CC2=C1C(=O)NC1=CC(Cl)=C(F)C=C1)[S](=O)(=O)N(CC1CC1)C1CC1
C22H22ClFN4O3S
null
null
N-(3-chloro-4-fluorophenyl)-6-[cyclopropyl(cyclopropylmethyl)sulfamoyl]-2-methyl-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C31H24F3N7O/c32-31(33,34)23-13-7-19(8-14-23)17-40-16-15-26-27(30(40)42)41(29(35-26)22-11-12-22)18-20-5-9-21(10-6-20)24-3-1-2-4-25(24)28-36-38-39-37-28/h1-10,13-16,22H,11-12,17-18H2,(H,36,37,38,39)
AFFSXWVTFBGRSU-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(CN2C=CC3=C(N(CC4=CC=C(C=C4)C4=C(C=CC=C4)C4=NN=NN4)C(=N3)C3CC3)C2=O)C=C1
C31H24F3N7O
FC(F)(F)C1=CC=C(CN2C=CC3=C(N(CC4=CC=C(C=C4)C4=C(C=CC=C4)C4=NN=NN4)C(=N3)C3CC3)C2=O)C=C1
null
2-cyclopropyl-3-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-5-{[4-(trifluoromethyl)phenyl]methyl}-3H,4H,5H-imidazo[4,5-c]pyridin-4-one
null
null
null
InChI=1S/2C22H19FNS.C5H7O2.Ir/c2*1-13-5-7-14(8-6-13)19-16-10-9-15-11-12-25-20(15)17(16)18(21(23)24-19)22(2,3)4;1-4(6)3-5(2)7;/h2*5-7,9-12H,1-4H3;3H,1-2H3;/q3*-1;+3
AFFUYANTKFXZFA-UHFFFAOYSA-N
CC1=[O][Ir+3]234([O]=C(C)[CH-]1)[C-]1=CC(C)=CC=C1C1=C5C=CC6=C(SC=C6)C5=C(C(F)=[N]21)C(C)(C)C.CC1=CC=C(C2=C5C=CC6=C(SC=C6)C5=C(C(F)=[N]32)C(C)(C)C)[C-]4=C1
C49H45F2IrN2O2S2
null
null
null
null
null
null
InChI=1S/C19H16FNO6S2/c1-27-16-8-11(6-7-14(16)20)29(25,26)21-15-9-17(28-10-18(22)23)19(24)13-5-3-2-4-12(13)15/h2-9,21,24H,10H2,1H3,(H,22,23)
AFFXNIXORCUAFB-UHFFFAOYSA-N
COC1=C(F)C=CC(=C1)[S](=O)(=O)NC1=CC(SCC(O)=O)=C(O)C2=C1C=CC=C2
C19H16FNO6S2
COC1=C(F)C=CC(=C1)S(=O)(=O)NC1=CC(SCC(O)=O)=C(O)C2=C1C=CC=C2
2-[4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
2-{[4-(4-fluoro-3-methoxybenzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanyl}acetic acid
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0000038","CHEMONTID:0004233","CHEMONTID:0000138","CHEMONTID:0002359","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0003863","CHEMONTID:0000134","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:000113...
{"us":1,"wo":1}
null
InChI=1S/C8H16ClN/c1-10(2)8-6-4-3-5-7(8)9/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
AFGFZHSFOZWOBM-JGVFFNPUSA-N
CN(C)[C@@H]1CCCC[C@@H]1Cl
C8H16ClN
CN(C)C1CCCCC1Cl
null
(1R,2S)-2-chloro-N,N-dimethylcyclohexan-1-amine
null
null
null
InChI=1S/C54H101N5O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(60)43(35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50(63)56-41(3)49(62)59-46(54(69)70)39-40-48(61)58-45(37-34-36-44(55)53(67)68)51(64)57-42(4)52(65)66/h41-47,60H,5-40,55H2,1-4H3,(H,56,63)(H,57,64)(H,58,61)(H,59,62)(H,65,66)(H,67,68)(H,69,70)
AFGJXZBIJQETGX-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCC)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(O)=O)C(O)=O
C54H101N5O11
null
null
2-amino-6-{4-carboxy-4-[2-(2-hexadecyl-3-hydroxyicosanamido)propanamido]butanamido}-6-[(1-carboxyethyl)carbamoyl]hexanoic acid
null
null
null
InChI=1S/C18H27F7N2O2.Na/c19-16(20,18(24,25)14(28)29)12-8-3-1-2-6-10-15(26-27-15)11-7-4-5-9-13-17(21,22)23;/h1-13H2,(H,28,29);
AFGKREYVDYTACR-UHFFFAOYSA-N
[Na].OC(=O)C(F)(F)C(F)(F)CCCCCCCC1(CCCCCCC(F)(F)F)N=N1
C18H27F7N2NaO2
null
null
2,2,3,3-tetrafluoro-10-[3-(7,7,7-trifluoroheptyl)-3H-diazirin-3-yl]decanoic acid sodium
null
null
null
InChI=1S/C13H13BrO2/c14-12-6-4-10(5-7-12)2-1-3-11-8-9-16-13(11)15/h1-2,4-7,11H,3,8-9H2/b2-1+/t11-/m0/s1
AFGNVRCFNSXKIG-GXFZAYBSSA-N
BrC1=CC=C(\C=C\C[C@H]2CCOC2=O)C=C1
C13H13BrO2
null
null
(3S)-3-[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]oxolan-2-one
null
null
null
InChI=1S/C55H37NO/c1-55(2)47-32-31-36(33-46(47)53-52(55)44-22-10-12-25-48(44)56(53)37-15-4-3-5-16-37)34-27-29-35(30-28-34)50-39-18-6-8-20-41(39)51(42-21-9-7-19-40(42)50)45-24-14-23-43-38-17-11-13-26-49(38)57-54(43)45/h3-33H,1-2H3
AFGOHCCMDZYUBI-UHFFFAOYSA-N
CC1(C)C2=CC=C(C=C2C2=C1C1=CC=CC=C1N2C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=C3OC4=CC=CC=C4C3=CC=C2)C2=C1C=CC=C2
C55H37NO
null
null
10,10-dimethyl-3-[4-(10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}anthracen-9-yl)phenyl]-5-phenyl-5H,10H-indeno[1,2-b]indole
null
null
null
InChI=1S/C24H20B.2C20H19P.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-2-17-11-9-10-16-20(17)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19;/h1-20H;2*3-16H,2H2,1H3;/q-1;;;+1
AFGPUEMUARNRHA-UHFFFAOYSA-N
[Rh+]12345([CH]6=[CH]1[CH]2=[C-]3([CH]4=[CH]56)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1)([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=C(CC)C=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=C(CC)C=CC=C1
C64H58BP2Rh
null
null
null
null
null
null
InChI=1S/C10H11NO/c1-4-10(3,12)9-5-8(2)6-11-7-9/h1,5-7,12H,2-3H3
AFGQVZWZUPOIPF-UHFFFAOYSA-N
CC1=CC(=CN=C1)C(C)(C#C)O
C10H11NO
CC1=CC(=CN=C1)C(C)(C#C)O
2-(5-methyl-3-pyridinyl)but-3-yn-2-ol
2-(5-methylpyridin-3-yl)but-3-yn-2-ol
null
null
null
InChI=1S/C44H81N13O12/c1-11-25(10)35(43(68)69)56-33(60)19-50-42(67)34(24(8)9)57-40(65)29(17-23(6)7)54-41(66)31(20-58)55-38(63)28(16-22(4)5)52-37(62)27(15-21(2)3)53-39(64)30(18-32(46)59)51-36(61)26(45)13-12-14-49-44(47)48/h21-31,34-35,58H,11-20,45H2,1-10H3,(H2,46,59)(H,50,67)(H,51,61)(H,52,62)(H,53,64)(H,54,66)(H,55,63)...
AFGVBFGLSDYGHU-WAJLRALXSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(O)=O
C44H81N13O12
null
null
(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-methylbutanamido]acetamido}-3-methylpentanoic acid
null
null
null
InChI=1S/C21H12FN3O5S2/c22-13-7-5-11(6-8-13)16-15(19(28)29)23-20(32-16)24-17(26)12-3-1-10(2-4-12)9-14-18(27)25-21(30)31-14/h1-9H,(H,28,29)(H,23,24,26)(H,25,27,30)
AFGVOGUVKCFIDD-UHFFFAOYSA-N
OC(=O)C1=C(SC(NC(=O)C2=CC=C(C=C3SC(=O)NC3=O)C=C2)=N1)C1=CC=C(F)C=C1
C21H12FN3O5S2
null
null
2-{4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamido}-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid
null
null
null
InChI=1S/C25H24N12O2/c1-3-27-13-20(38)36(2)16-11-29-25(30-12-16)34-24(39)23-33-22(18-6-4-5-9-28-18)35-37(23)15-7-8-17-19(10-15)31-14-32-21(17)26/h4-12,14,27H,3,13H2,1-2H3,(H2,26,31,32)(H,29,30,34,39)
AFGVQJUTTSTHAZ-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CN=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=C2)C(N)=NC=N3)C2=CC=CC=N2)N=C1
C25H24N12O2
CCNCC(=O)N(C)C1=CN=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=C2)C(N)=NC=N3)C2=CC=CC=N2)N=C1
null
1-(4-aminoquinazolin-7-yl)-N-{5-[2-(ethylamino)-N-methylacetamido]pyrimidin-2-yl}-3-(pyridin-2-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C24H22N4O4/c1-4-32-23(29)18-15(2)25-22-20(19(18)16-11-7-5-8-12-16)21(27-31-3)26-24(30)28(22)17-13-9-6-10-14-17/h5-14H,4H2,1-3H3,(H,26,27,30)
AFGWQIAQLCIWPS-UHFFFAOYSA-N
CCOC(=O)C1=C(C)N=C2N(C(=O)NC(=NOC)C2=C1C1=CC=CC=C1)C1=CC=CC=C1
C24H22N4O4
null
null
ethyl 4-(methoxyimino)-7-methyl-2-oxo-1,5-diphenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C21H19FN4O2S2/c1-3-29-20-7-4-6-17(26-21(27)25(2)23-24-26)15(20)13-28-18-10-9-14(12-16(18)22)19-8-5-11-30-19/h4-12H,3,13H2,1-2H3
AFGXNZDODUEFBP-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=CC=CS1
C21H19FN4O2S2
null
null
1-[3-(ethylsulfanyl)-2-{[2-fluoro-4-(thiophen-2-yl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H20FNO4/c1-13-2-4-14(5-3-13)15-10-21(11-16(17(15)22)18(23)24)12-19(20)6-8-25-9-7-19/h2-5,10-11H,6-9,12H2,1H3,(H,23,24)
AFHBICBFRAOYOP-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CN(CC2(F)CCOCC2)C=C(C(O)=O)C1=O
C19H20FNO4
CC1=CC=C(C=C1)C2=CN(C=C(C2=O)C(=O)O)CC3(CCOCC3)F
1-[(4-fluorooxan-4-yl)methyl]-5-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid
1-[(4-fluorooxan-4-yl)methyl]-5-(4-methylphenyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid
null
null
null
InChI=1S/C23H25N5O6/c1-30-16-11-15(12-17(31-2)20(16)33-4)26-23-25-13-14(10-18(32-3)22(29)34-5)21(28-23)27-19-8-6-7-9-24-19/h6-13H,1-5H3,(H2,24,25,26,27,28)
AFHCNYJZLUYYTO-UHFFFAOYSA-N
COC(=O)C(OC)=CC1=CN=C(NC2=CC(OC)=C(OC)C(OC)=C2)N=C1NC1=CC=CC=N1
C23H25N5O6
COC(=O)C(OC)=CC1=CN=C(NC2=CC(OC)=C(OC)C(OC)=C2)N=C1NC1=CC=CC=N1
null
methyl 2-methoxy-3-{4-[(pyridin-2-yl)amino]-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-5-yl}prop-2-enoate
null
null
null
InChI=1S/C21H25N3OS/c1-3-16(2)7-8-19-9-10-21(26-19)20(11-18-12-22-15-23-13-18)24-25-14-17-5-4-6-17/h9-10,12-13,15-17H,3-6,11,14H2,1-2H3
AFHCRIPEKZXJDL-UHFFFAOYSA-N
CCC(C)C#CC1=CC=C(S1)C(CC1=CN=CN=C1)=NOCC1CCC1
C21H25N3OS
CCC(C)C#CC1=CC=C(S1)C(CC1=CN=CN=C1)=NOCC1CCC1
null
(cyclobutylmethoxy)({1-[5-(3-methylpent-1-yn-1-yl)thiophen-2-yl]-2-(pyrimidin-5-yl)ethylidene})amine
null
null
null
InChI=1S/C17H16Cl2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11,17H,5-7,9H2
AFHHXQKZFGRJIB-UHFFFAOYSA-N
ClC(Cl)C1=CC2=CC=C1CCC1=CC=C(CC2)C=C1
C17H16Cl2
null
null
13-(dichloromethyl)tricyclo[8.2.2.2⁴,⁷]hexadeca-1(12),4,6,10,13,15-hexaene
null
null
null
InChI=1S/C21H12F8N2O/c22-16-10-31-9-15(12-2-1-7-30-8-12)17(16)18(11-32-18)13-3-5-14(6-4-13)19(23,20(24,25)26)21(27,28)29/h1-10H,11H2
AFHKPTUTHDTNKE-UHFFFAOYSA-N
FC1=C(C(=CN=C1)C1=CN=CC=C1)C1(CO1)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F
C21H12F8N2O
FC1=C(C(=CN=C1)C1=CN=CC=C1)C1(CO1)C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F
null
5-fluoro-4-{2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]oxiran-2-yl}-3,3'-bipyridine
null
null
null
InChI=1S/C19H10Cl2N4O2/c20-11-5-6-13-15(9-11)23-19(16-10-12(21)7-8-22-16)24-18(13)14-3-1-2-4-17(14)25(26)27/h1-10H
AFHMJZPXWMXWBA-UHFFFAOYSA-N
ClC1=CC2=C(C=C1)C(=NC(=N2)C1=CC(Cl)=CC=N1)C1=C(C=CC=C1)[N](=O)=O
C19H10Cl2N4O2
null
null
7-chloro-2-(4-chloropyridin-2-yl)-4-(2-nitrophenyl)quinazoline
null
null
null
InChI=1S/C24H26BrClN6O4S/c1-6-35-22-21(30(3)27-23(22)36-7-2)14-11-19(34-5)20(12-17(14)26)37-13-15-16(25)9-8-10-18(15)32-24(33)31(4)28-29-32/h8-12H,6-7,13H2,1-5H3
AFHMQEFQEPFISG-UHFFFAOYSA-N
CCOC1=NN(C)C(=C1OCC)C1=CC(OC)=C(SCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1Cl
C24H26BrClN6O4S
null
null
1-[3-bromo-2-({[5-chloro-4-(3,4-diethoxy-1-methyl-1H-pyrazol-5-yl)-2-methoxyphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H31NO3/c1-7-10-11-15-17(12-13(4)5)20-16(9-3)14(8-2)18(15)23-19(21)22-6/h13H,7-12H2,1-6H3
AFHOIZNUPZCJNX-UHFFFAOYSA-N
CCCCC1=C(CC(C)C)N=C(CC)C(CC)=C1OC(=O)OC
C19H31NO3
null
null
3-butyl-5,6-diethyl-2-(2-methylpropyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H13ClF4N8O2/c1-29-17(32)31(28-27-29)15-10(11(19)2-3-12(15)20)8-33-14-4-5-30(26-14)16-13(24)6-9(7-25-16)18(21,22)23/h2-7H,8,24H2,1H3
AFHUEEQYFBNMFG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N)C=C(C=N2)C(F)(F)F)C(Cl)=CC=C1F
C18H13ClF4N8O2
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N)C=C(C=N2)C(F)(F)F)C(Cl)=CC=C1F
null
1-{2-[({1-[3-amino-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-chloro-6-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H31N3O3S/c1-19(2,3)27-18(25)24-11-8-21(9-12-24)13-15-14-22-10-7-16(15)17(21)23-28(26)20(4,5)6/h7,10,14H,8-9,11-13H2,1-6H3/b23-17+/t28-/m1/s1
AFHXYWAZJIUHGH-NYHPBOSBSA-N
CC(C)(C)OC(=O)N1CCC\2(CC1)CC3=C(/C2=N\[S@](=O)C(C)(C)C)C=CN=C3
C21H31N3O3S
CC(C)(C)OC(=O)N1CCC2(CC1)CC3=C(C2=NS(=O)C(C)(C)C)C=CN=C3
tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]iminospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate
tert-butyl (5Z)-5-{[(R)-2-methylpropane-2-sulfinyl]imino}-5,7-dihydrospiro[cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate
null
null
null
InChI=1S/C23H30N8O2S2/c1-14(2)20-19(34-5)12-24-31(20)21(16-10-11-16)25-26-22(35-6)33-13-17-15(3)8-7-9-18(17)30-23(32)29(4)27-28-30/h7-9,12,14,16H,10-11,13H2,1-6H3
AFHYJLAUGDAHPX-UHFFFAOYSA-N
CSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1CC1)N1N=CC(SC)=C1C(C)C
C23H30N8O2S2
null
null
1-(2-{[(2-{cyclopropyl[4-(methylsulfanyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]methylidene}hydrazin-1-ylidene)(methylsulfanyl)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H9F3N2/c20-19(21,22)18-9-8-16(10-15(12-23)13-24)17(11-18)7-6-14-4-2-1-3-5-14/h1-5,8-11H
AFIAVPZXDLXJPF-UHFFFAOYSA-N
FC(F)(F)C1=CC(C#CC2=CC=CC=C2)=C(C=C(C#N)C#N)C=C1
C19H9F3N2
null
null
2-{[2-(2-phenylethynyl)-4-(trifluoromethyl)phenyl]methylidene}propanedinitrile
null
null
null
InChI=1S/C50H31NS/c1-2-11-35-30-49-47(28-34(35)10-1)46-26-24-40(31-50(46)52-49)51(48-29-37-12-4-6-14-42(37)44-15-7-8-16-45(44)48)39-22-19-32(20-23-39)36-21-25-43-38(27-36)18-17-33-9-3-5-13-41(33)43/h1-31H
AFIBMTKWPKEPNI-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=CC3=CC=CC=C3C=C12)N(C1=CC=C(C=C1)C1=CC2=CC=C3C=CC=CC3=C2C=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C50H31NS
S1C2=CC(=CC=C2C2=CC3=CC=CC=C3C=C12)N(C1=CC=C(C=C1)C1=CC2=CC=C3C=CC=CC3=C2C=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1
null
N-[4-(phenanthren-2-yl)phenyl]-N-(phenanthren-9-yl)-17-thiatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-14-amine
null
null
null
InChI=1S/C18H21NO2/c19-17(16-9-5-2-6-10-16)14-18(20-11-12-21-18)13-15-7-3-1-4-8-15/h1-10,17H,11-14,19H2/t17-/m0/s1
AFIBOUBDEGFKIN-KRWDZBQOSA-N
N[C@@H](CC1(CC2=CC=CC=C2)OCCO1)C1=CC=CC=C1
C18H21NO2
NC(CC1(CC2=CC=CC=C2)OCCO1)C1=CC=CC=C1
(1S)-2-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylethanamine
(1S)-2-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylethan-1-amine
{"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0003899","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000014","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C21H22F3IN2O5S2/c1-6-27-19(28)15(17(18(25)26-27)32-34(5,29)30)14-11-8-7-9-12(31-4)16(11)20(2,3)10-13(14)33-21(22,23)24/h7-9H,6,10H2,1-5H3
AFIFPWBFNPTUAJ-UHFFFAOYSA-N
CCN1N=C(I)C(O[S](C)(=O)=O)=C(C1=O)C1=C(CC(C)(C)C2=C(OC)C=CC=C12)SC(F)(F)F
C21H22F3IN2O5S2
null
null
1-ethyl-3-iodo-5-{5-methoxy-4,4-dimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C23H20BNO4S/c1-16-5-9-18(10-6-16)24(19-11-7-17(2)8-12-19)25-15-3-4-20-22(30(26,27)28)14-13-21(29-24)23(20)25/h3-15H,1-2H3,(H,26,27,28)
AFIFSRQZRVNXTB-UHFFFAOYSA-N
[H+].CC1=CC=[C-](C=C1)[B+3]1([O-]C2=C3C(C=CC=[N]13)=C(C=C2)[S]([O-])(=O)=O)[C-]1=CC=C(C)C=C1
C23H20BNO4S
[H+].CC1=CC=[C-](C=C1)[B+3]1([O-]C2=C3C(C=CC=[N]13)=C(C=C2)S([O-])(=O)=O)[C-]1=CC=C(C)C=C1
null
hydrogen 2,2-bis(4-methylbenzen-1-uid-1-yl)-7-sulfonato-3λ³-oxa-1λ⁵-aza-2λ⁷-boratricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaene-2,2,2-tris(ylium)-3-id-1-yl
null
null
null