Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C32H19Cl2FN2O3/c33-27-24(18-7-3-1-4-8-18)26-30(25(28(27)34)19-9-5-2-6-10-19)37-29(32(39)31(26)38)23-16-15-22(17-36-23)40-21-13-11-20(35)12-14-21/h1-17,39H,(H,37,38)
LTJFIICTDBBJRI-UHFFFAOYSA-N
OC1=C(NC2=C(C(Cl)=C(Cl)C(C3=CC=CC=C3)=C2C1=O)C1=CC=CC=C1)C1=CC=C(OC2=CC=C(F)C=C2)C=N1
C32H19Cl2FN2O3
null
null
6,7-dichloro-2-[5-(4-fluorophenoxy)pyridin-2-yl]-3-hydroxy-5,8-diphenyl-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C25H19ClN6O2S/c1-2-22(33)32-15-20(23(31-32)16-6-8-17(26)9-7-16)21-10-11-27-24(30-21)29-18-4-3-5-19(14-18)34-25-28-12-13-35-25/h3-15H,2H2,1H3,(H,27,29,30)
LTJHLAKVTVZTSX-UHFFFAOYSA-N
CCC(=O)N1C=C(C(=N1)C1=CC=C(Cl)C=C1)C1=NC(NC2=CC(OC3=NC=CS3)=CC=C2)=NC=C1
C25H19ClN6O2S
null
null
1-[3-(4-chlorophenyl)-4-(2-{[3-(1,3-thiazol-2-yloxy)phenyl]amino}pyrimidin-4-yl)-1H-pyrazol-1-yl]propan-1-one
null
null
null
InChI=1S/C120H192N46O49/c1-49(143-100(196)56(8)141-80(172)40-139-106(202)69(35-89(181)182)159-79(171)39-121)93(189)132-42-82(174)155-65(23-27-75(122)167)110(206)151-60(12)104(200)147-53(5)97(193)136-46-86(178)160-70(36-90(183)184)107(203)140-41-81(173)142-57(9)101(197)144-50(2)94(190)133-43-83(175)156-66(24-28-76(123)1...
LTJHYJZTCBEUJH-WPNMXIHNSA-N
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=...
C120H192N46O49
null
null
(3S)-3-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-(2-aminoacetamido)-3-carboxypropanamido]acetamido}propanamido]propanamido]acetamido}-4-carbamoylbutanamido]propanamido]propanamido]acetamido}-3-carboxypropanamido]acetamido}propanamido]propanamido]ac...
null
null
null
InChI=1S/C26H25Cl2N3O/c1-3-23-25(20-15-13-19(14-16-20)18-9-6-5-7-10-18)29-30-26(31(23)17-32-4-2)24-21(27)11-8-12-22(24)28/h5-16,23H,3-4,17H2,1-2H3
LTJJOUMWQOJLRQ-UHFFFAOYSA-N
CCOCN1C(CC)C(=NN=C1C1=C(Cl)C=CC=C1Cl)C1=CC=C(C=C1)C1=CC=CC=C1
C26H25Cl2N3O
null
null
6-{[1,1'-biphenyl]-4-yl}-3-(2,6-dichlorophenyl)-4-(ethoxymethyl)-5-ethyl-4,5-dihydro-1,2,4-triazine
null
null
null
InChI=1S/C28H20F2N2O4S/c1-3-14-10-19(29)24(30)18-13-37-22-7-5-4-6-16(22)25(23(14)18)32-20-12-15(36-2)11-17(20)27(34)26-28(35)21(33)8-9-31(26)32/h1,4-10,15,25,35H,11-13H2,2H3/t15-,25-/m1/s1
LTJKOBZDEANTMI-SGANQWHYSA-N
CO[C@H]1CC2=C(C1)C(=O)C1=C(O)C(=O)C=CN1N2[C@@H]1C2=CC=CC=C2SCC2=C(F)C(F)=CC(C#C)=C12
C28H20F2N2O4S
null
null
(5R)-2-[(2S)-15-ethynyl-12,13-difluoro-9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl]-10-hydroxy-5-methoxy-1,2-diazatricyclo[7.4.0.0³,⁷]trideca-3(7),9,12-triene-8,11-dione
null
null
null
InChI=1S/C40H24N2OS/c1-3-10-25(11-4-1)34-24-35(26-12-5-2-6-13-26)42-40(41-34)28-18-20-31-32-16-9-15-29(39(32)44-38(31)23-28)27-19-21-37-33(22-27)30-14-7-8-17-36(30)43-37/h1-24H
LTJKRNJVDXQYFF-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC4=C(C=C3)C5=C(S4)C(=CC=C5)C6=CC7=C(C=C6)OC8=CC=CC=C87)C9=CC=CC=C9
C40H24N2OS
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC4=C(C=C3)C5=C(S4)C(=CC=C5)C6=CC7=C(C=C6)OC8=CC=CC=C87)C9=CC=CC=C9
2-(6-dibenzofuran-2-yldibenzothiophen-3-yl)-4,6-diphenylpyrimidine
2-(10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-4,6-diphenylpyrimidine
null
null
null
InChI=1S/C26H27ClN4O5/c1-6-9-17-10-8-11-22(31-26(32)30(4)28-29-31)19(17)14-35-23-12-16(3)18(13-21(23)27)20-15-36-25(34-7-2)24(20)33-5/h6,8-13,15H,7,14H2,1-5H3
LTJLWSYPRKJLQN-UHFFFAOYSA-N
CCOC1=C(OC)C(=CO1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1C
C26H27ClN4O5
null
null
1-(2-{[2-chloro-4-(5-ethoxy-4-methoxyfuran-3-yl)-5-methylphenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15ClF2N8O2/c1-27-18(30)29(26-25-27)13-4-2-3-10(17(20)21)11(13)9-31-15-7-8-28(24-15)14-6-5-12(22)16(19)23-14/h2-8,17H,9,22H2,1H3
LTJMNWVQFUGUSO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC=C(N)C(Cl)=N2)C(=CC=C1)C(F)F
C18H15ClF2N8O2
null
null
1-[2-({[1-(5-amino-6-chloropyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H21N3O2S2/c1-4-21(18(23)14-9-11-15(12-10-14)26(3)24)17-19(25-5-2)22-13-7-6-8-16(22)20-17/h6-13H,4-5H2,1-3H3
LTJNQDFOINFHTN-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC=CN12)N(CC)C(=O)C1=CC=C(C=C1)[S](C)=O
C19H21N3O2S2
null
null
N-ethyl-N-[3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-4-methanesulfinylbenzamide
null
null
null
InChI=1S/C18H13F7IN7O3S2/c1-3-38(35,36)13-12(29-10-4-9(26)27-7-33(10)13)32-5-8-11(30-14(32)34)31(2)15(28-8)37-6-16(19,20)17(21,22)18(23,24)25/h4-5,7H,3,6H2,1-2H3
LTJRPXBHNPKUHX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)N=CN12)N1C=C2N=C(SCC(F)(F)C(F)(F)C(F)(F)F)N(C)C2=NC1=O
C18H13F7IN7O3S2
null
null
1-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-c]pyrimidin-2-yl]-8-[(2,2,3,3,4,4,4-heptafluorobutyl)sulfanyl]-9-methyl-2,9-dihydro-1H-purin-2-one
null
null
null
InChI=1S/C50H75N13O19/c1-3-24(2)41(63-46(77)32(14-18-40(71)72)56-42(73)27(52)21-37(54)66)49(80)59-29(10-6-7-19-51)43(74)62-35(23-64)48(79)61-34(20-25-22-55-28-9-5-4-8-26(25)28)47(78)58-30(12-16-38(67)68)44(75)57-31(13-17-39(69)70)45(76)60-33(50(81)82)11-15-36(53)65/h4-5,8-9,22,24,27,29-35,41,55,64H,3,6-7,10-21,23,51-52...
LTJSRGPRIBQTFJ-SKFPEFMBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C50H75N13O19
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carboxybutanamido]-3-methylpentanamido]hexanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C24H24N4O6S/c1-15(2)34-18-4-6-19(7-5-18)35(31,32)27-11-9-17(14-27)28-21-13-16(23-25-10-12-33-23)3-8-20(21)22(26-28)24(29)30/h3-8,10,12-13,15,17H,9,11,14H2,1-2H3,(H,29,30)
LTJWRWLTNIXFPH-UHFFFAOYSA-N
CC(C)OC1=CC=C(C=C1)[S](=O)(=O)N1CCC(C1)N1N=C(C(O)=O)C2=CC=C(C=C12)C1=NC=CO1
C24H24N4O6S
null
null
6-(1,3-oxazol-2-yl)-1-{1-[4-(propan-2-yloxy)benzenesulfonyl]pyrrolidin-3-yl}-1H-indazole-3-carboxylic acid
null
null
null
InChI=1S/C14H20O2S/c1-4-13(14(15-5-2)16-6-3)17-12-10-8-7-9-11-12/h4,7-11,14H,5-6H2,1-3H3/b13-4-
LTKAPWMTIRWPHS-PQMHYQBVSA-N
CCOC(/C(=C/C)/SC1=CC=CC=C1)OCC
C14H20O2S
CCOC(C(=CC)SC1=CC=CC=C1)OCC
[(Z)-1,1-diethoxybut-2-en-2-yl]sulfanylbenzene
{[(2Z)-1,1-diethoxybut-2-en-2-yl]sulfanyl}benzene
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0002352","CHEMONTID:0003260","CHEMONTID:0001656","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004631","substituents":["Ary...
null
null
InChI=1S/C19H26N2O5S2/c1-11(2)13-8-7-9-14(12(3)4)16(13)26-17(22)21-28(24,25)18-20-10-15(27-18)19(5,6)23/h7-12,23H,1-6H3,(H,21,22)
LTKDNGADBDJNKJ-UHFFFAOYSA-N
CC(C)C1=C(C(=CC=C1)C(C)C)OC(=O)NS(=O)(=O)C2=NC=C(S2)C(C)(C)O
C19H26N2O5S2
CC(C)C1=C(C(=CC=C1)C(C)C)OC(=O)NS(=O)(=O)C2=NC=C(S2)C(C)(C)O
[2,6-di(propan-2-yl)phenyl] N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]carbamate
2,6-bis(propan-2-yl)phenyl N-{[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl}carbamate
null
null
null
InChI=1S/C20H22F3NO4S/c1-5-10-29(25,26)16-12-24-11-15(21)17(16)19(20(22,23)28-19)13-6-8-14(9-7-13)27-18(2,3)4/h6-9,11-12H,5,10H2,1-4H3
LTKFZOVBKGOYAT-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CN=CC(F)=C1C1(OC1(F)F)C1=CC=C(OC(C)(C)C)C=C1
C20H22F3NO4S
null
null
4-{2-[4-(tert-butoxy)phenyl]-3,3-difluorooxiran-2-yl}-3-fluoro-5-(propane-1-sulfonyl)pyridine
null
null
null
InChI=1S/C38H31N3/c1-3-9-28-26(7-1)14-16-33-34(28)31-15-13-27-8-2-4-10-29(27)35(31)41(33)37-39-32-12-6-5-11-30(32)36(40-37)38-20-23-17-24(21-38)19-25(18-23)22-38/h1-16,23-25H,17-22H2
LTKIHBGNTDKADT-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)C1=NC(=NC2=C1C=CC=C2)N1C2=CC=C3C=CC=CC3=C2C2=CC=C3C=CC=CC3=C12
C38H31N3
null
null
12-[4-(adamantan-1-yl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
null
null
null
InChI=1S/C28H32N2O3S/c1-17-29-16-22(27(33)30(17)20-11-13-28(2,3)14-12-20)25(32)23-24(31)18-9-10-19(15-18)26(23)34-21-7-5-4-6-8-21/h4-8,16,18-20H,9-15H2,1-3H3
LTKJXLQMLJIHIV-UHFFFAOYSA-N
CC1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1CCC(C)(C)CC1
C28H32N2O3S
null
null
3-(4,4-dimethylcyclohexyl)-2-methyl-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C25H28N6O3S/c1-3-13-31(14-4-2)35(32,33)22-15-19(20-7-5-6-12-27-20)16-28-24(22)21-8-9-23(30-29-21)34-18-25(17-26)10-11-25/h5-9,12,15-16H,3-4,10-11,13-14,18H2,1-2H3
LTKLTWPHEZZGJO-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=CC=N1)C1=CC=C(OCC2(CC2)C#N)N=N1
C25H28N6O3S
null
null
6'-{6-[(1-cyanocyclopropyl)methoxy]pyridazin-3-yl}-N,N-dipropyl-[2,3'-bipyridine]-5'-sulfonamide
null
null
null
InChI=1S/C24H26BrN3O4/c1-7-28-22(29)19(20(17(12-26)27-28)32-23(30)13(2)3)18-16-9-8-15(31-6)10-14(16)11-24(4,5)21(18)25/h8-10,13H,7,11H2,1-6H3
LTKQWMRBDWXSBQ-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)C(C)C)=C(C1=O)C1=C(Br)C(C)(C)CC2=CC(OC)=CC=C12
C24H26BrN3O4
null
null
5-(2-bromo-6-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-3-cyano-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C19H3BF15.C14H15N2.2CH3.Ti/c1-20(2-5(21)11(27)17(33)12(28)6(2)22,3-7(23)13(29)18(34)14(30)8(3)24)4-9(25)15(31)19(35)16(32)10(4)26;1-10-7-11(2)14(12(3)8-10)16-9-13-5-4-6-15-13;;;/h1H3;4-9H,1-3H3;2*1H3;/q4*-1;+4
LTKYBOCTVSRPFA-UHFFFAOYSA-N
CC1=CC(C)=C(C(C)=C1)[N]1=CC2=CC=C[N-]2[Ti+4]1([CH3-])[CH3-].[CH3-][B+3]([C-]1=C(F)C(F)=C(F)C(F)=C1F)([C-]1=C(F)C(F)=C(F)C(F)=C1F)[C-]1=C(F)C(F)=C(F)C(F)=C1F |c:4,7,14,23,31,35,43,47,55,t:1,10,12,27,39,51,(13.53,15.34,;11.99,15.34,;11.22,14.01,;9.68,14.01,;8.91,12.68,;8.91,15.34,;9.68,16.68,;8.91,18.01,;11.22,16.68,;7.3...
C35H24BF15N2Ti
null
null
null
null
null
null
InChI=1S/C25H19F2N11O2S/c1-30-10-17-31-5-6-36(17)14-8-15(26)20(16(27)9-14)37-11-32-18-19(22(28)39)35-38(21(18)24(37)40)13-4-2-3-12(7-13)23-33-34-25(29)41-23/h2-9,11,30H,10H2,1H3,(H2,28,39)(H2,29,34)
LTKYUKOPCNQLPD-UHFFFAOYSA-N
CNCC1=NC=CN1C1=CC(F)=C(N2C=NC3=C(N(N=C3C(N)=O)C3=CC(=CC=C3)C3=NN=C(N)S3)C2=O)C(F)=C1
C25H19F2N11O2S
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-6-(2,6-difluoro-4-{2-[(methylamino)methyl]-1H-imidazol-1-yl}phenyl)-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide
null
null
null
InChI=1S/C24H30N2O2/c1-16(18-10-6-8-12-20(18)27)25-22-14-15-24(5,23(22,3)4)26-17(2)19-11-7-9-13-21(19)28/h6-13,22,27-28H,14-15H2,1-5H3/b25-16+,26-17+/t22-,24+/m0/s1
LTKYUWXNSQDZNR-OOERNLQNSA-N
C\C(=N/[C@H]1CC[C@@](C)(\N=C(/C)C2=C(O)C=CC=C2)C1(C)C)C1=C(O)C=CC=C1
C24H30N2O2
null
null
2-[(1E)-1-{[(1R,3S)-3-[(E)-[1-(2-hydroxyphenyl)ethylidene]amino]-1,2,2-trimethylcyclopentyl]imino}ethyl]phenol
null
null
null
InChI=1S/C27H35N3S.6Cl.Sb/c1-26(2,3)28-25(29-27-17-20-14-21(18-27)16-22(15-20)19-27)30-31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;;;;;;;/h4-13,20-22H,14-19H2,1-3H3,(H,28,29);;;;;;;/q;6*-1;+5/p+1
LTLJSQKYYGNTJN-UHFFFAOYSA-O
[H+].[Cl-][Sb+5]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-].CC(C)(C)NC(N=[S](C1=CC=CC=C1)C1=CC=CC=C1)=NC12CC3CC(CC(C3)C1)C2 |c:16,18,23,25,t:14,21,(6.76,,;5.22,2.87,;6.76,2.87,;8.3,2.87,;5.99,1.54,;7.53,4.21,;7.53,1.54,;5.99,4.21,;7.23,12.47,;8,11.14,;9.34,11.91,;8.77,9.8,;6.67,10.37,;6.67,8.83,;5.33,8.06,;4,8.83,;4,10.37,;2.67,...
C27H36Cl6N3SSb
null
null
null
null
null
null
InChI=1S/C22H30N6O5/c1-13-11-24-22(33-13)9-15(10-22)28-17(7-5-6-8-25-32-4)23-12-16(20(28)30)19(29)18-14(2)26-27(3)21(18)31/h8,12-13,15,24,31H,5-7,9-11H2,1-4H3
LTLLVBPOPKFQCL-UHFFFAOYSA-N
CON=CCCCC1=NC=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1C1CC2(C1)NCC(C)O2
C22H30N6O5
null
null
5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-[4-(methoxyimino)butyl]-3-{6-methyl-5-oxa-8-azaspiro[3.4]octan-2-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H8BrClF6N2OS/c1-2-3-30-7-10(19(31)9-6-12(23)16(25)17(26)15(9)24)18(29-30)8-4-11(22)14(21)13(5-8)32-20(27)28/h1,4-7,20H,3H2
LTLOEQFFSGFGPK-UHFFFAOYSA-N
FC(F)SC1=C(Br)C(Cl)=CC(=C1)C1=NN(CC#C)C=C1C(=O)C1=C(F)C(F)=C(F)C(F)=C1
C20H8BrClF6N2OS
null
null
3-{4-bromo-3-chloro-5-[(difluoromethyl)sulfanyl]phenyl}-1-(prop-2-yn-1-yl)-4-(2,3,4,5-tetrafluorobenzoyl)-1H-pyrazole
null
null
null
InChI=1S/2C15H14N4O3.Co.2H2O/c2*1-18(10-6-7-11(15(21)22)14(20)8-10)9-19-13-5-3-2-4-12(13)16-17-19;;;/h2*2-8,20H,9H2,1H3,(H,21,22);;2*1H2/q;;+2;;/p-2
LTLPRTYJTJYVEH-UHFFFAOYSA-L
CN(CN1N=NC2=CC=CC=C12)C1=CC=C2C(=O)[OH][Co++]3([OH2])([OH2])([OH]C(=O)C4=CC=C(C=C4[O-]3)N(C)CN3N=NC4=CC=CC=C34)[O-]C2=C1 |c:4,8,29,31,40,44,52,t:6,10,14,16,27,42,46,(24.23,11.04,;23.12,11.68,;23.12,12.96,;24.23,13.6,;24.23,15.06,;25.49,15.79,;26.77,15.06,;28.03,15.79,;29.3,15.06,;29.3,13.6,;28.03,12.87,;26.77,13.6,;22....
C30H30CoN8O8
null
null
7,7'-bis({[(1H-1,2,3-benzotriazol-1-yl)methyl](methyl)amino})-2,2-dihydroxy-4,4'-dioxo-3,3',4,4'-tetrahydro-1H,1'H-2,2'-spirobi[benzo[d]1λ³-oxa-3λ³-oxa-2-cobaltacyclohexane]-2,2-bis(ylium)-1,1'-diide
null
null
null
InChI=1S/C25H26ClF4NS2/c1-17(15-18-7-3-2-4-8-18)33-23(31-20-10-5-9-19(26)16-20)13-14-32-22-12-6-11-21(24(22)27)25(28,29)30/h5-6,9-14,16-18H,2-4,7-8,15H2,1H3/b14-13+,31-23?
LTLQJBAFMXTRBG-VXDVQXKPSA-N
CC(CC1CCCCC1)SC(\C=C\SC1=CC=CC(=C1F)C(F)(F)F)=NC1=CC(Cl)=CC=C1
C25H26ClF4NS2
null
null
(2E)-N-(3-chlorophenyl)-1-[(1-cyclohexylpropan-2-yl)sulfanyl]-3-{[2-fluoro-3-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C19H14BrF2N3O2/c1-11-13(8-23)5-14(10-25-11)17(9-24)16(7-18(26)27-19(21)22)12-3-2-4-15(20)6-12/h2-6,10,16-17,19H,7H2,1H3/t16-,17-/m1/s1
LTLUUHGGYKGODO-IAGOWNOFSA-N
CC1=NC=C(C=C1C#N)[C@@H](C#N)[C@H](CC(=O)OC(F)F)C1=CC(Br)=CC=C1
C19H14BrF2N3O2
null
null
difluoromethyl (3S,4S)-3-(3-bromophenyl)-4-cyano-4-(5-cyano-6-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C33H31Cl2N3O6S/c1-4-15-45-31(40)29(35)44-32(41)38(2)30(39)28(37-42-3)26-14-6-5-9-22(26)19-43-25-13-7-10-21(16-25)27-18-33(27,20-36)23-11-8-12-24(34)17-23/h5-14,16-17,27,29H,4,15,18-19H2,1-3H3/b37-28+
LTLYLOZIFPSTMT-PNFNHJRFSA-N
CCCSC(=O)C(Cl)OC(=O)N(C)C(=O)C(=N\OC)\C1=C(COC2=CC=CC(=C2)C2CC2(C#N)C2=CC(Cl)=CC=C2)C=CC=C1
C33H31Cl2N3O6S
null
null
1-chloro-2-oxo-2-(propylsulfanyl)ethyl N-[(2E)-2-[2-({3-[2-(3-chlorophenyl)-2-cyanocyclopropyl]phenoxy}methyl)phenyl]-2-(methoxyimino)acetyl]-N-methylcarbamate
null
null
null
InChI=1S/C33H34ClF2N7O2/c1-18-11-23-22(15-38-41-23)27(28(18)34)26-19(5-2-7-37)12-21-30(29(26)36)39-32(40-31(21)43-9-4-10-44-25-13-24(25)43)45-17-33-6-3-8-42(33)16-20(35)14-33/h11-12,15,20,24-25H,2-6,8-10,13-14,16-17H2,1H3,(H,38,41)/t20-,24+,25-,33+/m1/s1
LTMFIRWVOJFFNX-YRRLNQHLSA-N
[H][C@@]12C[C@]1([H])N(CCCO2)C1=NC(OC[C@@]23CCCN2C[C@H](F)C3)=NC2=C1C=C(CCC#N)C(=C2F)C1=C2C=NNC2=CC(C)=C1Cl
C33H34ClF2N7O2
null
null
3-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]quinazolin-6-yl)propanenitrile
null
null
null
InChI=1S/C22H23F2N5S/c1-4-5-6-8-16-13-26-21(30-16)20(22(2,3)29-12-11-25-15-29)28-27-14-17-18(23)9-7-10-19(17)24/h7,9-13,15,27H,4-5,14H2,1-3H3
LTMGEZHEDNXINX-UHFFFAOYSA-N
CCCC#CC1=CN=C(S1)C(=NNCC1=C(F)C=CC=C1F)C(C)(C)N1C=CN=C1
C22H23F2N5S
null
null
2-(1-{2-[(2,6-difluorophenyl)methyl]hydrazin-1-ylidene}-2-(1H-imidazol-1-yl)-2-methylpropyl)-5-(pent-1-yn-1-yl)-1,3-thiazole
null
null
null
InChI=1S/C63H49N3/c1-2-12-43(13-3-1)44-22-29-50(30-23-44)65(51-31-24-45(25-32-51)46-26-33-52(34-27-46)66-61-20-10-6-16-55(61)56-17-7-11-21-62(56)66)60-19-9-5-14-53(60)47-28-35-59-57(38-47)54-15-4-8-18-58(54)63(59)48-36-42-37-49(63)41-64(39-42)40-48/h1-35,38,42,48-49H,36-37,39-41H2
LTMGWYYIHUEJTN-UHFFFAOYSA-N
C1C2CC3CN(C2)CC1C31C2=CC=CC=C2C2=CC(=CC=C12)C1=C(C=CC=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C63H49N3
null
null
N-(2-{5'-azaspiro[fluorene-9,2'-tricyclo[3.3.1.1³,⁷]decan]-3-yl}phenyl)-N-{[1,1'-biphenyl]-4-yl}-4'-(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C21H36O4/c1-2-3-6-10-18(22)15-25-20-14-16-12-17(19(20)13-16)9-7-4-5-8-11-21(23)24/h4,7,16-20,22H,2-3,5-6,8-15H2,1H3,(H,23,24)
LTMHHBWJQDTHQT-UHFFFAOYSA-N
CCCCCC(O)COC1CC2CC(CC=CCCCC(O)=O)C1C2
C21H36O4
CCCCCC(O)COC1CC2CC(CC=CCCCC(O)=O)C1C2
null
7-{6-[(2-hydroxyheptyl)oxy]bicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid
null
null
null
InChI=1S/C127H175N33O29S/c1-67(2)51-91(116(179)153-97(58-79-62-134-66-140-79)121(184)159-106(69(5)6)125(188)155-96(57-78-61-133-65-139-78)119(182)146-85(33-21-22-47-128)110(173)145-86(34-23-48-135-127(131)132)111(174)157-99(64-161)122(185)152-94(55-76-59-137-83-31-19-17-29-81(76)83)117(180)147-89(42-45-104(168)169)112(...
LTMHVJFBLAVQGG-RZBSQHMCSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=C...
C127H175N33O29S
CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc...
(4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methylsulfanyl...
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-2-(2-acetamidoacetamido)-3-(4-hydroxyphenyl)propanamido]propanamido]butanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propan...
null
null
null
InChI=1S/C23H27N3O2S/c1-17(2)20-12-10-18(11-13-20)15-26(25(3)4)23(27)21-14-22(24-29-21)28-16-19-8-6-5-7-9-19/h5-14,17H,15-16H2,1-4H3
LTMIAMYWNORMEK-UHFFFAOYSA-N
CC(C)C1=CC=C(CN(N(C)C)C(=O)C2=CC(OCC3=CC=CC=C3)=NS2)C=C1
C23H27N3O2S
CC(C)C1=CC=C(CN(N(C)C)C(=O)C2=CC(OCC3=CC=CC=C3)=NS2)C=C1
null
3-(benzyloxy)-N',N'-dimethyl-N-{[4-(propan-2-yl)phenyl]methyl}-1,2-thiazole-5-carbohydrazide
null
null
null
InChI=1S/C32H37FN2O4/c1-8-15-35(6)31(36)39-23-11-12-25(29(17-23)37-7)24-13-14-27-30(21(3)18-32(4,5)34-27)26(24)19-38-28-16-22(33)10-9-20(28)2/h9-14,16-18,34H,8,15,19H2,1-7H3
LTMJYTHZJCCOHB-UHFFFAOYSA-N
CCCN(C)C(=O)OC1=CC(OC)=C(C=C1)C1=CC=C2NC(C)(C)C=C(C)C2=C1COC1=C(C)C=CC(F)=C1
C32H37FN2O4
CCCN(C)C(=O)OC1=CC(=C(C=C1)C2=C(C3=C(C=C2)NC(C=C3C)(C)C)COC4=C(C=CC(=C4)F)C)OC
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-methyl-N-propylcarbamate
4-{5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl}-3-methoxyphenyl N-methyl-N-propylcarbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0002458","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:000...
{"us":1}
null
InChI=1S/C22H18F5N7O2S/c1-12-19(17(6-8-28-12)37-22(25,26)27)33-9-7-18(29-33)36-11-14-13(15-10-21(15,23)24)4-3-5-16(14)34-20(35)32(2)30-31-34/h3-9,15H,10-11H2,1-2H3
LTMMEOGOKUIAKY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=NN(C=C1)C1=C(C)N=CC=C1SC(F)(F)F
C22H18F5N7O2S
null
null
1-[3-(2,2-difluorocyclopropyl)-2-{[(1-{2-methyl-4-[(trifluoromethyl)sulfanyl]pyridin-3-yl}-1H-pyrazol-3-yl)oxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H36N2O4/c1-7-16-34-26-15-14-23(38-20-22-13-12-21-10-8-9-11-25(21)33-22)17-24(26)29(28(35)19-31(2,3)4)27(34)18-32(5,6)30(36)37/h7-15,17H,1,16,18-20H2,2-6H3,(H,36,37)
LTMMJVVWFYYXKO-UHFFFAOYSA-N
CC(C)(C)CC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC=C)CC(C)(C)C(=O)O
C32H36N2O4
CC(C)(C)CC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC=C)CC(C)(C)C(=O)O
3-[3-(3,3-dimethylbutanoyl)-1-prop-2-enyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
3-[3-(3,3-dimethylbutanoyl)-1-(prop-2-en-1-yl)-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl]-2,2-dimethylpropanoic acid
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002341","CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":3,"ep":5,"jp":1,"us":7,"wo":7}
null
InChI=1S/C23H21F2N5O3S/c1-14-7-4-5-9-19(14)33-15-11-16(21(24)25)22(26-12-15)32-13-17-18(8-6-10-20(17)34-3)30-23(31)29(2)27-28-30/h4-12,21H,13H2,1-3H3
LTMMZQKUKDCSAX-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(OC2=C(C)C=CC=C2)C=N1)C(F)F
C23H21F2N5O3S
null
null
1-[2-({[3-(difluoromethyl)-5-(2-methylphenoxy)pyridin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H19N3O4/c1-12(2,3)19-11(17)15-6-5-8(14-15)7-9(13)10(16)18-4/h5-6,9H,7,13H2,1-4H3/t9-/m0/s1
LTMOGMBLVLCUDM-VIFPVBQESA-N
CC(C)(C)OC(=O)N1C=CC(=N1)C[C@@H](C(=O)OC)N
C12H19N3O4
CC(C)(C)OC(=O)N1C=CC(=N1)CC(C(=O)OC)N
tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]pyrazole-1-carboxylate
tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-1H-pyrazole-1-carboxylate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002350","CHEMONTID:0000324","CHEMONTID:0003899","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents"...
{"us":1}
null
InChI=1S/C41H64O9S/c1-23(2)11-10-12-24(3)32-15-16-33-31-14-13-29-21-30(17-19-40(29,8)34(31)18-20-41(32,33)9)49-39-38(48-27(6)44)37(47-26(5)43)36(46-25(4)42)35(50-39)22-51-28(7)45/h13,23-24,30-39H,10-12,14-22H2,1-9H3/t24-,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41-/m1/s1
LTMPCEOXIQZDDM-PVYYRRRLSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@H](C)CCCC(C)C
C41H64O9S
null
null
(2S,3S,4S,5R,6R)-6-{[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-bis(acetyloxy)-2-[(acetylsulfanyl)methyl]oxan-3-yl acetate
null
null
null
InChI=1S/C21H38F13NO5Si4/c1-41(2,3)38-44(39-42(4,5)6,40-43(7,8)9)14-10-12-35-15(36)37-13-11-16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h10-14H2,1-9H3,(H,35,36)
LTMRCVHQXFZPMG-UHFFFAOYSA-N
C[Si](C)(C)O[Si](CCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
C21H38F13NO5Si4
C[Si](C)(C)O[Si](CCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl N-[3-tris(trimethylsilyloxy)silylpropyl]carbamate
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl N-(3-{2,2,6,6-tetramethyl-4-[(trimethylsilyl)oxy]-3,5-dioxa-2,4,6-trisilaheptan-4-yl}propyl)carbamate
{"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0003998","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C22H19N/c1-16-12-17(2)14-20(13-16)23-21-11-7-6-10-19(21)15-22(23)18-8-4-3-5-9-18/h3-15H,1-2H3
LTMRCZKXFIUIPA-UHFFFAOYSA-N
CC1=CC(=CC(=C1)N2C3=CC=CC=C3C=C2C4=CC=CC=C4)C
C22H19N
CC1=CC(=CC(=C1)N2C3=CC=CC=C3C=C2C4=CC=CC=C4)C
1-(3,5-dimethylphenyl)-2-phenylindole
1-(3,5-dimethylphenyl)-2-phenyl-1H-indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0004209","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["2-phenylindole","1-phenylpyrrole","2-phenylpyrrole","M-xylene","Xylene","Benzenoid","Substituted pyrrole","Monocyclic benzene moiety","H...
null
null
InChI=1S/C39H48N4O8/c1-38(2,3)50-33(44)23-32(35(45)41-20-18-25-10-14-29(48-7)15-11-25)43-21-19-28-22-30(16-17-31(28)36(43)46)49-24-26-8-12-27(13-9-26)34(40)42-37(47)51-39(4,5)6/h8-17,22,32H,18-21,23-24H2,1-7H3,(H,41,45)(H2,40,42,47)
LTMSCYKRSXFNJQ-UHFFFAOYSA-N
COC1=CC=C(CCNC(=O)C(CC(=O)OC(C)(C)C)N2CCC3=CC(OCC4=CC=C(C=C4)C(=N)NC(=O)OC(C)(C)C)=CC=C3C2=O)C=C1
C39H48N4O8
null
null
tert-butyl 3-(6-{[4-({[(tert-butoxy)carbonyl]amino}methanimidoyl)phenyl]methoxy}-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate
null
null
null
InChI=1S/BF3HO4S.Hg/c2-1(3,4)8-9(5,6)7;/h(H,5,6,7);/q-1;+2/p-1
LTMVVAQLKAOBED-UHFFFAOYSA-M
[Hg++].[O-][S](=O)(=O)[O-][B+3]([F-])([F-])[F-]
BF3HgO4S
null
null
mercury(2+) tris(λ²-fluoranidyl)-λ¹-boranetriiumyl sulfate
null
null
null
InChI=1S/C14H15Cl2N3O2S/c15-12-2-1-3-13(8-12)17-6-7-19-22(20,21)10-11-4-5-14(16)18-9-11/h1-5,8-9,17,19H,6-7,10H2
LTMXKQCDBHMHOI-UHFFFAOYSA-N
ClC1=CC=CC(NCCN[S](=O)(=O)CC2=CN=C(Cl)C=C2)=C1
C14H15Cl2N3O2S
null
null
N-{2-[(3-chlorophenyl)amino]ethyl}-1-(6-chloropyridin-3-yl)methanesulfonamide
null
null
null
InChI=1S/C19H27NO6S/c1-6-9-27(23)13-20(3)19(22)26-17-8-7-14(2)15(11-17)10-16(12-24-4)18(21)25-5/h7-8,11-12H,6,9-10,13H2,1-5H3
LTNDBOJEZICMAB-UHFFFAOYSA-N
CCC[S](=O)CN(C)C(=O)OC1=CC=C(C)C(CC(=COC)C(=O)OC)=C1
C19H27NO6S
null
null
methyl 3-methoxy-2-{[2-methyl-5-({methyl[(propane-1-sulfinyl)methyl]carbamoyl}oxy)phenyl]methyl}prop-2-enoate
null
null
null
InChI=1S/C20H17BrN4O3S/c1-11-15-9-14(28-2)7-8-16(15)23-18(11)19(27)24-25-17(26)10-29-20(25)22-13-5-3-12(21)4-6-13/h3-9,23H,10H2,1-2H3,(H,24,27)
LTNNBXDPVKBQDE-UHFFFAOYSA-N
COC1=CC=C2NC(C(=O)NN3C(=O)CSC3=NC3=CC=C(Br)C=C3)=C(C)C2=C1
C20H17BrN4O3S
COC1=CC=C2NC(C(=O)NN3C(=O)CSC3=NC3=CC=C(Br)C=C3)=C(C)C2=C1
null
N-{2-[(4-bromophenyl)imino]-4-oxo-1,3-thiazolidin-3-yl}-5-methoxy-3-methyl-1H-indole-2-carboxamide
null
null
null
InChI=1S/C16H28O5/c1-13(2,3)21-12(17)14(4,5)15(18)6-8-16(9-7-15)19-10-11-20-16/h18H,6-11H2,1-5H3
LTNPRURNRXMNEH-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(C)(C)C1(O)CCC2(CC1)OCCO2
C16H28O5
CC(C)(C)OC(=O)C(C)(C)C1(CCC2(CC1)OCCO2)O
tert-butyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpropanoate
tert-butyl 2-{8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl}-2-methylpropanoate
null
{"us":1}
null
InChI=1S/C12H11ClN2O2/c1-8-7-15(2)12(16)14-11(8)17-10-5-3-4-9(13)6-10/h3-7H,1-2H3
LTNSQJJTODOWEA-UHFFFAOYSA-N
CN1C=C(C)C(OC2=CC(Cl)=CC=C2)=NC1=O
C12H11ClN2O2
null
null
4-(3-chlorophenoxy)-1,5-dimethyl-1,2-dihydropyrimidin-2-one
null
null
null
InChI=1S/C20H21N5O/c1-3-26-13-19-20(7-6-17(12-22)23-19)25-9-8-18(24-25)15-5-4-14(2)16(10-15)11-21/h4-10H,3,11,13,21H2,1-2H3
LTNUNKIXARTYOV-UHFFFAOYSA-N
CCOCC1=C(C=CC(=N1)C#N)N1C=CC(=N1)C1=CC(CN)=C(C)C=C1
C20H21N5O
null
null
5-{3-[3-(aminomethyl)-4-methylphenyl]-1H-pyrazol-1-yl}-6-(ethoxymethyl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C18H13ClF7NOS/c1-9-5-27-6-12(28-7-14(20)21)15(9)16(8-17(16,22)23)10-2-3-13(11(19)4-10)29-18(24,25)26/h2-6,14H,7-8H2,1H3
LTNUWRBYQJVQPC-UHFFFAOYSA-N
CC1=C(C(OCC(F)F)=CN=C1)C1(CC1(F)F)C1=CC(Cl)=C(SC(F)(F)F)C=C1
C18H13ClF7NOS
null
null
4-(1-{3-chloro-4-[(trifluoromethyl)sulfanyl]phenyl}-2,2-difluorocyclopropyl)-3-(2,2-difluoroethoxy)-5-methylpyridine
null
null
null
InChI=1S/C20H28O3/c1-12(21)15-10-13-9-14(18(2,3)4)11-16(19(5,6)7)17(13)23-20(15,8)22/h9-11,22H,1-8H3
LTNVFOIFWKNTMX-UHFFFAOYSA-N
CC(=O)C1=CC2=CC(=CC(=C2OC1(C)O)C(C)(C)C)C(C)(C)C
C20H28O3
null
null
1-(6,8-di-tert-butyl-2-hydroxy-2-methyl-2H-chromen-3-yl)ethan-1-one
null
null
null
InChI=1S/C27H31N5O2/c28-15-20-4-3-6-23(13-20)30-27(33)31-24-7-2-1-5-22(24)17-32-11-10-21(16-32)12-19-8-9-26-25(14-19)29-18-34-26/h3-4,6,8-9,13-14,18,21-22,24H,1-2,5,7,10-12,16-17H2,(H2,30,31,33)/t21?,22-,24-/m1/s1
LTNVQPDDPPLAOA-YUWPFLFCSA-N
O=C(N[C@@H]1CCCC[C@@H]1CN1CCC(CC2=CC=C3OC=NC3=C2)C1)NC1=CC(=CC=C1)C#N
C27H31N5O2
O=C(NC1CCCCC1CN1CCC(CC2=CC=C3OC=NC3=C2)C1)NC1=CC(=CC=C1)C#N
null
3-[(1R,2R)-2-({3-[(1,3-benzoxazol-5-yl)methyl]pyrrolidin-1-yl}methyl)cyclohexyl]-1-(3-cyanophenyl)urea
null
null
null
InChI=1S/C18H21N7/c1-2-4-12(3-1)21-17-8-7-16-14(11-20-25(16)24-17)15-9-10-19-18(23-15)22-13-5-6-13/h7-13H,1-6H2,(H,21,24)(H,19,22,23)
LTNXNHHGQLANQP-UHFFFAOYSA-N
C1CC1NC1=NC=CC(=N1)C1=C2C=CC(NC3CCCC3)=NN2N=C1
C18H21N7
c1cc(-c2cnn3nc(NC4CCCC4)ccc23)nc(NC2CC2)n1
N-cyclopentyl-3-[2-(cyclopropylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-6-amine
4-[6-(cyclopentylamino)pyrazolo[1,5-b]pyridazin-3-yl]-N-cyclopropylpyrimidin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001924","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"substituents":["Aminopyrimidine","Aminopyridazine","Imidolactam","Pyridazine","Heteroaromatic compound","Pyrazole","Azole","Azacycle...
{"de":1,"jp":2,"wo":1,"ep":3,"us":3}
null
InChI=1S/C43H73N15O11S/c1-7-23(6)34(40(66)52-26(42(68)69)12-13-30(45)59)57-39(65)32(21(2)3)56-38(64)29-11-9-15-58(29)41(67)33(22(4)5)55-31(60)18-50-36(62)28(19-70)54-37(63)27(16-24-17-48-20-51-24)53-35(61)25(44)10-8-14-49-43(46)47/h17,20-23,25-29,32-34,70H,7-16,18-19,44H2,1-6H3,(H2,45,59)(H,48,51)(H,50,62)(H,52,66)(H,5...
LTOCGNXAYIUDGG-NPOALSBZSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C43H73N15O11S
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-sulfanylpropanamido]acetamido}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylpentanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C28H34Cl2N4O4/c1-18(35)33-13-11-24(31-28(37)32-25-15-22(30)9-10-26(25)38-2)23(17-33)27(36)34-12-3-4-20(16-34)14-19-5-7-21(29)8-6-19/h5-10,15,20,23-24H,3-4,11-14,16-17H2,1-2H3,(H2,31,32,37)
LTOCVHSVKLOVKA-UHFFFAOYSA-N
COC1=C(NC(=O)NC2CCN(CC2C(=O)N2CCCC(CC3=CC=C(Cl)C=C3)C2)C(C)=O)C=C(Cl)C=C1
C28H34Cl2N4O4
null
null
1-(1-acetyl-3-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}piperidin-4-yl)-3-(5-chloro-2-methoxyphenyl)urea
null
null
null
InChI=1S/C52H81N15O22/c1-3-24(2)41(51(87)64-33(20-38(57)73)47(83)59-27(11-7-8-16-53)43(79)62-32(19-37(56)72)49(85)66-35(23-70)52(88)89)67-45(81)29(13-15-40(76)77)60-46(82)30(17-25-9-5-4-6-10-25)61-48(84)31(18-36(55)71)63-50(86)34(22-69)65-44(80)28(12-14-39(74)75)58-42(78)26(54)21-68/h4-6,9-10,24,26-35,41,68-70H,3,7-8,1...
LTOFASLHEVZVGG-QMXHRSIQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(O)=O
C52H81N15O22
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxy...
null
null
null
InChI=1S/C22H19F4N7O4/c1-3-35-18-10-27-15(9-28-18)13-7-8-17(29-20(13)37-21(25)26)36-11-14-12(19(23)24)5-4-6-16(14)33-22(34)32(2)30-31-33/h4-10,19,21H,3,11H2,1-2H3
LTOFQKUXMTZIHX-UHFFFAOYSA-N
CCOC1=CN=C(C=N1)C1=CC=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)N=C1OC(F)F
C22H19F4N7O4
CCOC1=CN=C(C=N1)C1=CC=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)N=C1OC(F)F
null
1-[2-({[6-(difluoromethoxy)-5-(5-ethoxypyrazin-2-yl)pyridin-2-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H21BO5S/c1-6-18-9-7-11(21-10(9)8-12(16)17)15-19-13(2,3)14(4,5)20-15/h7H,6,8H2,1-5H3,(H,16,17)
LTOIADHRDRPZCT-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(S2)CC(=O)O)OCC
C14H21BO5S
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(S2)CC(=O)O)OCC
2-[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]acetic acid
2-[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]acetic acid
null
null
null
InChI=1S/C20H18O2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14,19-22H/t19-,20+
LTOKTCJUEYLBCU-BGYRXZFFSA-N
C1=CC=C(C=C1)[C@H](C2=CC=C(C=C2)[C@H](C3=CC=CC=C3)O)O
C20H18O2
C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(C3=CC=CC=C3)O)O
(S)-[4-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
(S)-{4-[(R)-hydroxy(phenyl)methyl]phenyl}(phenyl)methanol
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000369","substituents":["Diphenylmethane","Secondary alcohol","Organ...
null
null
InChI=1S/C18H12Cl2F3NO4/c1-17(9-24,10-26-15-7-4-12(19)8-14(15)20)28-16(25)11-2-5-13(6-3-11)27-18(21,22)23/h2-8H,10H2,1H3
LTOLGZRWPYYZFV-UHFFFAOYSA-N
CC(COC1=C(Cl)C=C(Cl)C=C1)(OC(=O)C1=CC=C(OC(F)(F)F)C=C1)C#N
C18H12Cl2F3NO4
CC(COC1=C(Cl)C=C(Cl)C=C1)(OC(=O)C1=CC=C(OC(F)(F)F)C=C1)C#N
null
1-cyano-2-(2,4-dichlorophenoxy)-1-methylethyl 4-(trifluoromethoxy)benzoate
null
null
null
InChI=1S/C40H44N4O7/c1-40(2,3)51-39(48)44-24-22-43(23-25-44)34-21-13-20-32(36(45)31-18-11-6-12-19-31)35(34)42-37(46)33(28-49-26-29-14-7-4-8-15-29)41-38(47)50-27-30-16-9-5-10-17-30/h4-21,33H,22-28H2,1-3H3,(H,41,47)(H,42,46)/t33-/m0/s1
LTOMDCQKKFPMSM-XIFFEERXSA-N
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC(=C2NC(=O)[C@H](COCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)C(=O)C5=CC=CC=C5
C40H44N4O7
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC(=C2NC(=O)C(COCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)C(=O)C5=CC=CC=C5
tert-butyl 4-[3-benzoyl-2-[[(2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]piperazine-1-carboxylate
tert-butyl 4-{3-benzoyl-2-[(2S)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}propanamido]phenyl}piperazine-1-carboxylate
{"alternativeParents":["CHEMONTID:0004297","CHEMONTID:0000369","CHEMONTID:0002309","CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0004389","CHEMONTID:0001097","CHEMONTID:0002410","CHEMONTID:0002542","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0003282","CHEMONTID:0003901","CHEMONTID:0003890","CHEMONTID:000116...
null
null
InChI=1S/C51H76N12O17S/c1-4-25(2)42(63-45(73)33(17-19-40(69)70)58-49(77)41(55)26(3)64)50(78)62-37(24-81)48(76)59-34(21-27-8-12-29(65)13-9-27)46(74)57-32(16-18-38(53)67)44(72)60-35(23-39(54)68)47(75)56-31(7-5-6-20-52)43(71)61-36(51(79)80)22-28-10-14-30(66)15-11-28/h8-15,25-26,31-37,41-42,64-66,81H,4-7,16-24,52,55H2,1-3H...
LTOQUZDAGSDYOL-DFRPDVENSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C51H76N12O17S
null
null
(4S)-4-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S,3R)-2-amino-3-hydroxybutan...
null
null
null
InChI=1S/C14H15ClF6N2S2/c1-23(2)11(24)12(15,25-6-5-13(16,17)18)7-10-4-3-9(8-22-10)14(19,20)21/h3-4,8H,5-7H2,1-2H3
LTOUZPMJZRLJFB-UHFFFAOYSA-N
CN(C)C(=S)C(Cl)(CC1=CC=C(C=N1)C(F)(F)F)SCCC(F)(F)F
C14H15ClF6N2S2
null
null
2-chloro-N,N-dimethyl-3-[5-(trifluoromethyl)pyridin-2-yl]-2-[(3,3,3-trifluoropropyl)sulfanyl]propanethioamide
null
null
null
InChI=1S/C24H22Cl3N5/c1-24(2,32-10-9-28-15-32)23(22-8-7-17(13-29-22)6-5-16-3-4-16)31-30-14-19-20(26)11-18(25)12-21(19)27/h7-13,15-16,30H,3-4,14H2,1-2H3
LTOXBNZBENADNY-UHFFFAOYSA-N
CC(C)(N1C=CN=C1)C(=NNCC1=C(Cl)C=C(Cl)C=C1Cl)C1=CC=C(C=N1)C#CC1CC1
C24H22Cl3N5
null
null
5-(2-cyclopropylethynyl)-2-[2-(1H-imidazol-1-yl)-2-methyl-1-{2-[(2,4,6-trichlorophenyl)methyl]hydrazin-1-ylidene}propyl]pyridine
null
null
null
InChI=1S/C26H24Cl2N2O4/c1-25(2,3)33-13-7-9-15-17(11-13)31-23-19(27)22-24(20(28)21(23)29-15)32-18-12-14(34-26(4,5)6)8-10-16(18)30-22/h7-12H,1-6H3
LTPCJQSJOVGLFV-UHFFFAOYSA-N
CC(C)(C)OC1=CC=C2N=C3C(Cl)=C4OC5=CC(OC(C)(C)C)=CC=C5N=C4C(Cl)=C3OC2=C1
C26H24Cl2N2O4
CC(C)(C)OC1=CC=C2N=C3C(Cl)=C4OC5=CC(OC(C)(C)C)=CC=C5N=C4C(Cl)=C3OC2=C1
null
3,10-bis(tert-butoxy)-6,13-dichloro-5,12-dioxa-7,14-diazapentacene
null
null
null
InChI=1S/C14H12BrNO/c1-16-13-5-3-2-4-12(13)14(17)10-6-8-11(15)9-7-10/h2-9,16H,1H3
LTPFPBCZQLTGBC-UHFFFAOYSA-N
CNC1=CC=CC=C1C(=O)C2=CC=C(C=C2)Br
C14H12BrNO
CNC1=CC=CC=C1C(=O)C2=CC=C(C=C2)Br
(4-bromophenyl)-[2-(methylamino)phenyl]methanone
2-(4-bromobenzoyl)-N-methylaniline
null
null
null
InChI=1S/C31H33NO5/c1-6-29(2,3)27-25(20-10-8-7-9-11-20)31(21-14-12-19(18-32)13-15-21)30(34,28(27)33)26-23(36-5)16-22(35-4)17-24(26)37-31/h7-17,25,27-28,33-34H,6H2,1-5H3/t25-,27-,28-,30+,31+/m1/s1
LTPHADHNXUDFIA-DELDIVOTSA-N
CCC(C)(C)[C@H]1[C@@H](O)[C@@]2(O)C3=C(OC)C=C(OC)C=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C#N
C31H33NO5
null
null
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-4-(2-methylbutan-2-yl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C28H26ClFN8O/c29-24-23(18-8-9-19-22(21(18)30)37-38-26(19)32)35-27(36-24)20(12-14-4-2-1-3-5-14)34-28(39)16-6-7-17-15(13-16)10-11-33-25(17)31/h1-5,8-11,16,20H,6-7,12-13H2,(H2,31,33)(H,34,39)(H,35,36)(H3,32,37,38)/t16?,20-/m0/s1
LTPINCZETAXYKH-FZCLLLDFSA-N
C1CC2=C(CC1C(=O)N[C@@H](CC3=CC=CC=C3)C4=NC(=C(N4)Cl)C5=C(C6=C(C=C5)C(=NN6)N)F)C=CN=C2N
C28H26ClFN8O
C1CC2=C(CC1C(=O)NC(CC3=CC=CC=C3)C4=NC(=C(N4)Cl)C5=C(C6=C(C=C5)C(=NN6)N)F)C=CN=C2N
1-amino-N-[(1S)-1-[4-(3-amino-7-fluoro-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide
1-amino-N-[(1S)-1-[5-(3-amino-7-fluoro-1H-indazol-6-yl)-4-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide
{"alternativeParents":["CHEMONTID:0000080","CHEMONTID:0002631","CHEMONTID:0000283","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000151...
{"us":3}
null
InChI=1S/C23H18FNO4/c1-29-22(28)18-17-7-4-12-23(19(18)13-8-10-14(24)11-9-13)20(26)15-5-2-3-6-16(15)21(27)25(17)23/h2-3,5-6,8-11,17H,4,7,12H2,1H3
LTPVPFJQGHHARL-UHFFFAOYSA-N
COC(=O)C1=C(C2=CC=C(F)C=C2)C23CCCC1N2C(=O)C1=CC=CC=C1C3=O
C23H18FNO4
null
null
methyl 15-(4-fluorophenyl)-2,9-dioxo-10-azatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7,15-tetraene-16-carboxylate
null
null
null
InChI=1S/C24H23N5O3S2/c1-14(2)16-6-8-17(9-7-16)34(30,31)24-23-26-22(21-19(11-12-33-21)29(23)28-27-24)25-18-13-15(3)5-10-20(18)32-4/h5-14H,1-4H3,(H,25,26)
LTPWPCCDIPYFRI-UHFFFAOYSA-N
COC1=C(NC2=NC3=C(N=NN3C3=C2SC=C3)[S](=O)(=O)C2=CC=C(C=C2)C(C)C)C=C(C)C=C1
C24H23N5O3S2
COC1=C(NC2=NC3=C(N=NN3C3=C2SC=C3)S(=O)(=O)C2=CC=C(C=C2)C(C)C)C=C(C)C=C1
null
N-(2-methoxy-5-methylphenyl)-10-[4-(propan-2-yl)benzenesulfonyl]-5-thia-1,8,11,12-tetraazatricyclo[7.3.0.0²,⁶]dodeca-2(6),3,7,9,11-pentaen-7-amine
null
null
null
InChI=1S/C27H26F2N2O5/c1-3-11-35-26(33)25(27(34)36-12-4-2)24(32)14-21(17-7-9-20(28)10-8-17)22(16-31)18-5-6-19(15-30)23(29)13-18/h5-10,13,21-22,25H,3-4,11-12,14H2,1-2H3/t21-,22+/m0/s1
LTPXUSRVLWGERP-FCHUYYIVSA-N
CCCOC(=O)C(C(=O)C[C@H]([C@H](C#N)C1=CC(F)=C(C=C1)C#N)C1=CC=C(F)C=C1)C(=O)OCCC
C27H26F2N2O5
null
null
1,3-dipropyl 2-[(3R,4S)-4-cyano-4-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)butanoyl]propanedioate
null
null
null
InChI=1S/C22H23FN6O3S/c1-3-29(4-2)33(30,31)18-5-6-19(28-10-7-16(23)13-28)27-20(18)21-25-11-17(12-26-21)32-15-22(14-24)8-9-22/h5-7,10-13H,3-4,8-9,15H2,1-2H3
LTPYOIJGSBICHT-UHFFFAOYSA-N
CCN(CC)[S](=O)(=O)C1=C(N=C(C=C1)N1C=CC(F)=C1)C1=NC=C(OCC2(CC2)C#N)C=N1
C22H23FN6O3S
null
null
2-{5-[(1-cyanocyclopropyl)methoxy]pyrimidin-2-yl}-N,N-diethyl-6-(3-fluoro-1H-pyrrol-1-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C26H29ClN6O2S/c1-4-5-13-32-15-21(27)25(28-32)18-11-12-23(19(14-18)17-9-10-17)35-16-20-22(7-6-8-24(20)36-3)33-26(34)31(2)29-30-33/h6-8,11-12,14-15,17H,4-5,9-10,13,16H2,1-3H3
LTPZCMRHTAIXTG-UHFFFAOYSA-N
CCCCN1C=C(Cl)C(=N1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C26H29ClN6O2S
null
null
1-(2-{[4-(1-butyl-4-chloro-1H-pyrazol-3-yl)-2-cyclopropylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H22N6O4S/c1-12-17(18(26-32-12)13-7-14(19(22)28)9-16(8-13)30-2)20(29)25-15-10-23-21(24-11-15)27-3-5-31-6-4-27/h7-11H,3-6H2,1-2H3,(H2,22,28)(H,25,29)
LTQCDUXXDYVNCR-UHFFFAOYSA-N
COC1=CC(=CC(=C1)C(N)=O)C1=NSC(C)=C1C(=O)NC1=CN=C(N=C1)N1CCOCC1
C21H22N6O4S
null
null
3-(3-carbamoyl-5-methoxyphenyl)-5-methyl-N-[2-(morpholin-4-yl)pyrimidin-5-yl]-1,2-thiazole-4-carboxamide
null
null
null
InChI=1S/C19H29O10P/c1-7-15-17(26-12(4)20)19(28-14(6)22)18(27-13(5)21)16(29-15)10-11-30(23,24-8-2)25-9-3/h1,15-19H,8-11H2,2-6H3/t15-,16-,17-,18-,19-/m1/s1
LTQDSVMWYPXDRU-FVVUREQNSA-N
CCO[P](=O)(CC[C@H]1O[C@H](C#C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
C19H29O10P
null
null
(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[2-(diethoxyphosphoryl)ethyl]-2-ethynyloxan-3-yl acetate
null
null
null
InChI=1S/C25H27N2.2C10H9N2.Ir/c1-14(2)20-22-25(6,7)24(4,5)18-13-9-11-16-19-15(3)10-8-12-17(19)23(26-20)27(22)21(16)18;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h8-11,13-14H,1-7H3;2*2-5,7-8H,1H3;/q-1;2*-3;+7/i3D3,4D3,5D3,6D3,7D3;2*1D3;
LTQKAYAXQSLZPN-FCWLWORRSA-N
[2H]C([2H])([2H])N1C=CN2C3=CC=CC=[C-]3[Ir+7]34(=[C--]5N(C=CN5C([2H])([2H])[2H])C5=CC=CC=[C-]35)([C-]3=CC=C(C5=C3C3=[N]4C(C(C)C)=C4N3C3=C(C=CC=C53)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])=[C--]12 |c:5,10,12,18,28,36,38,41,47,53,t:8,26,30,34,51,55,(13.25,5.38,;14.3,...
C45H45IrN6
[2H]C([2H])([2H])N1C=CN2C3=CC=CC=[C-]3[Ir+7]34(=[C--]5N(C=CN5C([2H])([2H])[2H])C5=CC=CC=[C-]35)([C-]3=CC=C(C5=C3C3=[N]4C(C(C)C)=C4N3C3=C(C=CC=C53)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])=[C--]12
null
5,5',5'',13,13,14,14-hepta(²H₃)methyl-11-(propan-2-yl)-10λ⁵-spiro[1,10λ⁵-diaza-9-iridahexacyclo[10.8.0.0²,¹⁰.0³,⁸.0⁴,¹⁹.0¹⁵,²⁰]icosane-9,7':5,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1'(12'),1''(12''),2(10),3,3',3'',5,6'(9),6''(9),7,8',8'',10',10'',11,15(20),16,18-octadecaene-9,9,9,9,9,9,9-heptakis(yliu...
null
null
null
InChI=1S/C19H15ClFNO3S/c1-11-18(12-6-8-13(20)9-7-12)25-19(26-11)22-16-5-3-4-15(21)14(16)10-17(23)24-2/h3-9H,10H2,1-2H3
LTQLDOLHRGLPIX-UHFFFAOYSA-N
COC(=O)CC1=C(C=CC=C1F)N=C1OC(=C(C)S1)C1=CC=C(Cl)C=C1
C19H15ClFNO3S
null
null
methyl 2-(2-{[5-(4-chlorophenyl)-4-methyl-2H-1,3-oxathiol-2-ylidene]amino}-6-fluorophenyl)acetate
null
null
null
InChI=1S/C15H9N4O6.C6H3N3O7/c20-17(21)11-8-13(18(22)23)15(14(9-11)19(24)25)16-7-3-5-10-4-1-2-6-12(10)16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-9H;1-2,10H/q+1;/p-1
LTQLHYNSFLRLNV-UHFFFAOYSA-M
[O-]C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.O=[N](=O)C1=CC(=C(C(=C1)[N](=O)=O)[N+]1=CC=CC2=C1C=CC=C2)[N](=O)=O
C21H11N7O13
null
null
1-(2,4,6-trinitrophenyl)-1λ⁵-quinolin-1-ylium 2,4,6-trinitrobenzen-1-olate
null
null
null
InChI=1S/C52H86N12O15S/c1-9-28(5)41(50(76)57-32(18-14-15-20-53)44(70)59-34(22-27(3)4)46(72)62-38(26-65)49(75)61-37(52(78)79)25-40(67)68)64-51(77)42(29(6)10-2)63-48(74)36(24-39(55)66)60-45(71)33(19-21-80-8)56-47(73)35(58-43(69)30(7)54)23-31-16-12-11-13-17-31/h11-13,16-17,27-30,32-38,41-42,65H,9-10,14-15,18-26,53-54H2,1-...
LTQQZOXHJVFPBB-BPOXUZJCSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O
C52H86N12O15S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-methylpentanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]butanedioic acid
null
null
null
InChI=1S/C42H26S/c1-2-12-27(13-3-1)29-24-25-38(31-15-5-4-14-30(29)31)42-36-19-8-6-17-34(36)41(35-18-7-9-20-37(35)42)28-22-23-33-32-16-10-11-21-39(32)43-40(33)26-28/h1-26H/i1D,2D,3D,11D,12D,13D
LTQWUQCYOCZZFJ-RQNWQGFFSA-N
[2H]C1=CC=C2C(SC3=CC(=CC=C23)C2=C3C=CC=CC3=C(C3=CC=C(C4=C3C=CC=C4)C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])C3=C2C=CC=C3)=C1
C42H26S
null
null
5-(10-{4-[(2,3,4,5,6-²H₅)phenyl]naphthalen-1-yl}anthracen-9-yl)(11-²H)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C17H18F3N3OS/c1-2-15-21-22-16(23(15)9-11-6-7-11)25-10-14(24)12-4-3-5-13(8-12)17(18,19)20/h3-5,8,11H,2,6-7,9-10H2,1H3
LTRASARQDRMBDF-UHFFFAOYSA-N
CCC1=NN=C(SCC(=O)C2=CC(=CC=C2)C(F)(F)F)N1CC1CC1
C17H18F3N3OS
null
null
2-{[4-(cyclopropylmethyl)-5-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[3-(trifluoromethyl)phenyl]ethan-1-one
null
null
null
InChI=1S/C22H24F3N7O3/c1-5-30(2)13-19(34)31(3)15-11-26-18(27-12-15)10-17(33)20-28-21(22(23,24)25)29-32(20)14-6-8-16(35-4)9-7-14/h6-9,11-12H,5,10,13H2,1-4H3
LTRFQDBEYFYYFX-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CN=C(CC(=O)C2=NC(=NN2C2=CC=C(OC)C=C2)C(F)(F)F)N=C1
C22H24F3N7O3
CCN(C)CC(=O)N(C)C1=CN=C(CC(=O)C2=NC(=NN2C2=CC=C(OC)C=C2)C(F)(F)F)N=C1
null
2-[ethyl(methyl)amino]-N-(2-{2-[1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyrimidin-5-yl)-N-methylacetamide
null
null
null
InChI=1S/C24H18F3N7O4S/c1-13(19-20(34(36)37)22(39-2)32-33(19)18-7-14(11-28)3-6-30-18)31-21(35)15-8-16(23(12-29)4-5-23)10-17(9-15)38-24(25,26)27/h3,6-10,13H,4-5H2,1-2H3,(H,31,35)/t13-/m1/s1
LTRGLSBRNIGTSL-CYBMUJFWSA-N
CSC1=NN(C([C@@H](C)NC(=O)C2=CC(=CC(OC(F)(F)F)=C2)C2(CC2)C#N)=C1[N](=O)=O)C1=CC(=CC=N1)C#N
C24H18F3N7O4S
null
null
3-(1-cyanocyclopropyl)-N-[(1R)-1-[1-(4-cyanopyridin-2-yl)-3-(methylsulfanyl)-4-nitro-1H-pyrazol-5-yl]ethyl]-5-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C21H24BrClN2O4S/c1-5-8-13-9-7-10-14-16(13)12(3)11-15(22)17(14)18-19(29-30(4,27)28)20(23)24-25(6-2)21(18)26/h7,9-10,12H,5-6,8,11H2,1-4H3
LTRGYCCKNPYGKF-UHFFFAOYSA-N
CCCC1=C2C(C)CC(Br)=C(C2=CC=C1)C1=C(O[S](C)(=O)=O)C(Cl)=NN(CC)C1=O
C21H24BrClN2O4S
null
null
5-(2-bromo-4-methyl-5-propyl-3,4-dihydronaphthalen-1-yl)-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C24H22ClF6N7O4S/c1-13-11-18(23(26,27)28)35-38(13)12-19(39)37-9-6-14(7-10-37)17-5-8-32-22(33-17)34-21(40)15-3-2-4-16(25)20(15)36-43(41,42)24(29,30)31/h2-5,8,11,14,36H,6-7,9-10,12H2,1H3,(H,32,33,34,40)
LTRHEUYWRQCCBO-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(NC(=O)C2=C(N[S](=O)(=O)C(F)(F)F)C(Cl)=CC=C2)=NC=C1)C(F)(F)F
C24H22ClF6N7O4S
CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(NC(=O)C2=C(NS(=O)(=O)C(F)(F)F)C(Cl)=CC=C2)=NC=C1)C(F)(F)F
null
3-chloro-N-[4-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)pyrimidin-2-yl]-2-(trifluoromethanesulfonamido)benzamide
null
null
null
InChI=1S/C21H27N3OS/c1-7-8-9-10-17-11-12-18(26-17)19(24-25-20(2,3)4)21(5,6)16-13-22-15-23-14-16/h11-15H,7-8H2,1-6H3
LTRJAPVQXYYDNU-UHFFFAOYSA-N
CCCC#CC1=CC=C(S1)C(=NOC(C)(C)C)C(C)(C)C1=CN=CN=C1
C21H27N3OS
null
null
(tert-butoxy)({2-methyl-1-[5-(pent-1-yn-1-yl)thiophen-2-yl]-2-(pyrimidin-5-yl)propylidene})amine
null
null
null
InChI=1S/C8H4Br2INO4/c1-16-8(13)3-2-4(12(14)15)7(11)6(10)5(3)9/h2H,1H3
LTRJBZYDMCZFBO-UHFFFAOYSA-N
COC(=O)C1=CC(=C(I)C(Br)=C1Br)[N](=O)=O
C8H4Br2INO4
COC(=O)C1=CC(=C(I)C(Br)=C1Br)N(=O)=O
null
methyl 2,3-dibromo-4-iodo-5-nitrobenzoate
null
null
null
InChI=1S/C23H23ClF3NO4/c1-4-30-14-19(22(29)31-5-2)18-9-7-6-8-17(18)13-32-28-15(3)16-10-11-21(24)20(12-16)23(25,26)27/h6-12,14H,4-5,13H2,1-3H3/b19-14+,28-15+
LTRPCNPTMWEWTR-GKSWCZSPSA-N
CCO\C=C(\C(=O)OCC)C1=C(CO\N=C(/C)C2=CC(=C(Cl)C=C2)C(F)(F)F)C=CC=C1
C23H23ClF3NO4
null
null
ethyl (2E)-2-[2-({[(E)-{1-[4-chloro-3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C19H15ClF4N4O2/c1-10(26-18(29)16-12(20)3-2-5-25-16)7-11-8-13(21)17(14(22)9-11)28-6-4-15(27-28)30-19(23)24/h2-6,8-10,19H,7H2,1H3,(H,26,29)
LTRQAPJIKWPJSM-UHFFFAOYSA-N
CC(CC1=CC(F)=C(N2C=CC(OC(F)F)=N2)C(F)=C1)NC(=O)C1=C(Cl)C=CC=N1
C19H15ClF4N4O2
null
null
3-chloro-N-(1-{4-[3-(difluoromethoxy)-1H-pyrazol-1-yl]-3,5-difluorophenyl}propan-2-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C23H34N4O6S/c1-34(32,33)18-12-16(23-25-8-6-9-26-23)11-17(13-18)24-7-4-2-3-5-10-27-14-20(29)22(31)21(30)19(27)15-28/h6,8-9,11-13,19-22,24,28-31H,2-5,7,10,14-15H2,1H3/t19-,20+,21-,22-/m1/s1
LTRRIZHWMOOBQC-CIAFKFPVSA-N
CS(=O)(=O)C1=CC(=CC(=C1)NCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)C3=NC=CC=N3
C23H34N4O6S
CS(=O)(=O)C1=CC(=CC(=C1)NCCCCCCN2CC(C(C(C2CO)O)O)O)C3=NC=CC=N3
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(3-methylsulfonyl-5-pyrimidin-2-ylanilino)hexyl]piperidine-3,4,5-triol
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[3-methanesulfonyl-5-(pyrimidin-2-yl)phenyl]amino}hexyl)piperidine-3,4,5-triol
null
null
null
InChI=1S/C26H22ClFN6O5/c27-17-3-6-22(34-14-29-31-32-34)20(10-17)19-11-24(35)33(12-21(19)28)23(9-15-7-8-39-13-15)25(36)30-18-4-1-16(2-5-18)26(37)38/h1-6,10-12,14-15,23H,7-9,13H2,(H,30,36)(H,37,38)
LTRRZEGDQYSEQW-UHFFFAOYSA-N
OC(=O)C1=CC=C(NC(=O)C(CC2CCOC2)N2C=C(F)C(=CC2=O)C2=C(C=CC(Cl)=C2)N2C=NN=N2)C=C1
C26H22ClFN6O5
null
null
4-(2-{4-[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1,2-dihydropyridin-1-yl}-3-(oxolan-3-yl)propanamido)benzoic acid
null
null
null
InChI=1S/C32H35N3O4/c1-23-4-2-3-5-28(23)32(37)35-14-12-27(13-15-35)34-18-16-33(17-19-34)21-24-6-8-25(9-7-24)31(36)26-10-11-29-30(20-26)39-22-38-29/h2-11,20,27H,12-19,21-22H2,1H3
LTRSWCZTWAWKGZ-UHFFFAOYSA-N
CC1=C(C=CC=C1)C(=O)N1CCC(CC1)N1CCN(CC2=CC=C(C=C2)C(=O)C2=CC=C3OCOC3=C2)CC1
C32H35N3O4
null
null
1-{[4-(2H-1,3-benzodioxole-5-carbonyl)phenyl]methyl}-4-[1-(2-methylbenzoyl)piperidin-4-yl]piperazine
null
null
null
InChI=1S/C23H24Cl2FN3O2.ClH/c1-2-3-12-31-22(20-9-4-17(24)13-21(20)25)14-28-10-11-29(16-28)15-23(30)27-19-7-5-18(26)6-8-19;/h4-11,13,16,22H,2-3,12,14-15H2,1H3;1H
LTRXRRMMUONJSB-UHFFFAOYSA-N
CCCCOC(CN1C=C[N+](=C1)CC(=O)NC2=CC=C(C=C2)F)C3=C(C=C(C=C3)Cl)Cl.[Cl-]
C23H25Cl3FN3O2
CCCCOC(CN1C=C[N+](=C1)CC(=O)NC2=CC=C(C=C2)F)C3=C(C=C(C=C3)Cl)Cl.[Cl-]
2-[3-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide;chloride
3-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-1-{[(4-fluorophenyl)carbamoyl]methyl}-1H-imidazol-3-ium chloride
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0003282","CHEMONTID:0002564","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000393...
{"us":2}
null
InChI=1S/C10H7BrN2O2S2/c11-7-4-2-1-3-6(7)9(15)12-13-8(14)5-17-10(13)16/h1-4H,5H2,(H,12,15)
LTSANEVJWWSQNU-UHFFFAOYSA-N
C1C(=O)N(C(=S)S1)NC(=O)C2=CC=CC=C2Br
C10H7BrN2O2S2
C1C(=O)N(C(=S)S1)NC(=O)C2=CC=CC=C2Br
2-bromo-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
2-bromo-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
null
null
null
InChI=1S/C54H88FN7O13/c1-15-42-54(10,68)47(64)34(6)61(12)28-30(2)23-52(8,67)49(32(4)45(33(5)50(66)73-42)74-43-24-53(9,70-14)48(65)35(7)72-43)75-51-44(63)40(22-31(3)71-51)60(11)21-20-39-29-62(59-58-39)41(25-55)46(69-13)37-18-16-36(17-19-37)38-26-56-57-27-38/h16-19,26-27,29-35,40-49,51,63-65,67-68H,15,20-25,28H2,1-14H3,(...
LTSGYPGEDAYSTR-YKISOBKDSA-N
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)CCC2=CN(N=N2)[C@H](CF)[C@H](OC)C2=CC=C(C=C2)C2=CNN=C2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
C54H88FN7O13
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CCC4=CN(N=N4)C(CF)C(C5=CC=C(C=C5)C6=CNN=C6)OC)O)(C)O)C)C)C)O)(C)O
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(1H-pyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa...
null
{"intermediateNodes":["CHEMONTID:0003305"],"alternativeParents":["CHEMONTID:0000147","CHEMONTID:0002019","CHEMONTID:0002207","CHEMONTID:0002542","CHEMONTID:0003899","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0000099","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001...
{"us":6}
null
InChI=1S/C38H56S4.Ni/c39-31-37(41)35-27-23-33(24-28-35)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-34-25-29-36(30-26-34)38(42)32-40;/h23-32,39,41H,1-22H2;/q-2;+2/p-2
LTSHCWKUCQCXMQ-UHFFFAOYSA-L
[S-]C=C([S-])C1=CC=C(CCCCCCCCCCCCCCCCCCCCCCC2=CC=C(C=C2)C2=C[S-][Ni++][S-]2)C=C1 |c:32,34,43,t:4,6,30,37,(43.78,7.24,;42.45,6.47,;41.11,7.24,;41.11,8.78,;39.78,6.47,;38.45,7.24,;37.11,6.47,;37.11,4.93,;35.78,4.16,;34.45,4.93,;33.11,4.16,;31.78,4.93,;30.44,4.16,;29.11,4.93,;27.78,4.16,;26.44,4.93,;25.11,4.16,;23.78,4.93...
C38H54NiS4
[S-]C=C([S-])C1=CC=C(CCCCCCCCCCCCCCCCCCCCCCC2=CC=C(C=C2)C2=C[S-][Ni++][S-]2)C=C1
null
null
null
null
null
InChI=1S/C24H29N3O2Se/c1-3-4-5-6-7-13-18-29-24(28)23-19(2)27(26-25-23)21-16-11-12-17-22(21)30-20-14-9-8-10-15-20/h8-12,14-17H,3-7,13,18H2,1-2H3
LTSNWJBSHFYBBY-UHFFFAOYSA-N
CCCCCCCCOC(=O)C1=C(C)N(N=N1)C1=C([Se]C2=CC=CC=C2)C=CC=C1
C24H29N3O2Se
CCCCCCCCOC(=O)C1=C(C)N(N=N1)C1=C([Se]C2=CC=CC=C2)C=CC=C1
octyl 5-methyl-1-(2-phenylselanylphenyl)triazole-4-carboxylate
octyl 5-methyl-1-[2-(phenylselanyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0002429","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003315","intermediateNodes":["CHEMONTID:0002183"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C38H23O2S4.F2NO4S2/c39-37-29-10-4-6-12-33(29)42-35-20-16-25(22-31(35)37)41-24-14-17-27(18-15-24)44(26-8-2-1-3-9-26)28-19-21-36-32(23-28)38(40)30-11-5-7-13-34(30)43-36;1-8(4,5)3-9(2,6)7/h1-23H;/q+1;-1
LTSOKBSBHJLZCW-UHFFFAOYSA-N
F[S](=O)(=O)[N-][S](F)(=O)=O.O=C1C2=CC=CC=C2SC2=CC=C(SC3=CC=C(C=C3)[S+](C3=CC=CC=C3)C3=CC=C4SC5=CC=CC=C5C(=O)C4=C3)C=C12
C38H23F2NO6S6
null
null
(9-oxo-9H-thioxanthen-2-yl)({4-[(9-oxo-9H-thioxanthen-2-yl)sulfanyl]phenyl})phenylsulfanium; bis(fluorosulfonyl)azanide
null
null
null