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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/C10F21NO2/c11-1(12)2(13,14)4(17,18)32(5(19,20)3(1,15)16)6(21,22)7(23,24)33-8(25,26)9(27,28)34-10(29,30)31
AIXQSDZWEISFBV-UHFFFAOYSA-N
FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
C10F21NO2
null
null
2,2,3,3,4,4,5,5,6,6-decafluoro-1-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl}piperidine
null
null
null
InChI=1S/C13H10F3N3O5S/c1-25(22,23)18-10-6-7-11(19(20)21)17-12(10)24-9-4-2-8(3-5-9)13(14,15)16/h2-7,18H,1H3
AIYBDEDLMHXBFN-UHFFFAOYSA-N
C[S](=O)(=O)NC1=C(OC2=CC=C(C=C2)C(F)(F)F)N=C(C=C1)[N](=O)=O
C13H10F3N3O5S
CS(=O)(=O)NC1=C(OC2=CC=C(C=C2)C(F)(F)F)N=C(C=C1)N(=O)=O
null
N-{6-nitro-2-[4-(trifluoromethyl)phenoxy]pyridin-3-yl}methanesulfonamide
null
null
null
InChI=1S/C51H78N10O10/c1-31(2)28-41(51(70)71)59-47(66)40(30-34-20-22-35(62)23-21-34)58-46(65)39(29-33-14-6-5-7-15-33)57-45(64)37(16-8-10-24-52)55-48(67)42-19-13-27-61(42)50(69)38(17-9-11-25-53)56-49(68)43(32(3)4)60-44(63)36-18-12-26-54-36/h5-7,14-15,20-23,31-32,36-43,54,62H,8-13,16-19,24-30,52-53H2,1-4H3,(H,55,67)(H,56...
AIYDNCVTZWYCEY-AQJXLSMYSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(O)=O
C51H78N10O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-3-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]hexanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C63H42N2/c1-63(2)53-26-15-21-41-31-32-42-35-50(47-25-16-27-54(63)62(47)61(42)60(41)53)51-37-49(40-19-7-4-8-20-40)59(38-48(51)39-17-5-3-6-18-39)65-57-30-14-11-24-46(57)52-36-43(33-34-58(52)65)64-55-28-12-9-22-44(55)45-23-10-13-29-56(45)64/h3-38H,1-2H3
AIYDTBJVADRDQR-UHFFFAOYSA-N
CC1(C)C2=CC=CC3=C2C2=C4C(C=CC=C14)=C(C=C2C=C3)C1=C(C=C(N2C3=CC=CC=C3C3=CC(=CC=C23)N2C3=CC=CC=C3C3=CC=CC=C23)C(=C1)C1=CC=CC=C1)C1=CC=CC=C1
C63H42N2
CC1(C)C2=CC=CC3=C2C2=C4C(C=CC=C14)=C(C=C2C=C3)C1=C(C=C(N2C3=CC=CC=C3C3=CC(=CC=C23)N2C3=CC=CC=C3C3=CC=CC=C23)C(=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
9-(6-{19,19-dimethylpentacyclo[13.3.1.0⁵,¹⁸.0⁸,¹⁷.0¹¹,¹⁶]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaen-6-yl}-4-phenyl-[1,1'-biphenyl]-3-yl)-9H-3,9'-bicarbazole
null
null
null
InChI=1S/C24H26ClN7O2/c1-13-9-31(10-14(2)27-13)20-6-5-17(21-18(20)8-26-24(30-21)34-4)23(33)29-16-7-19(25)22-28-15(3)11-32(22)12-16/h5-8,11-14,27H,9-10H2,1-4H3,(H,29,33)/t13-,14-/m1/s1
AIYHWAPXADYULT-ZIAGYGMSSA-N
COC1=NC2=C(C=N1)C(=CC=C2C(=O)NC1=CN2C=C(C)N=C2C(Cl)=C1)N1C[C@@H](C)N[C@H](C)C1
C24H26ClN7O2
COC1=NC2=C(C=N1)C(=CC=C2C(=O)NC1=CN2C=C(C)N=C2C(Cl)=C1)N1CC(C)NC(C)C1
null
N-{8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl}-5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyquinazoline-8-carboxamide
null
null
null
InChI=1S/C44H65NO11/c1-11-29(8)45-56-40-30(9)51-36(21-35(40)49-10)53-39-25(4)13-12-14-31-23-50-41-37(46)28(7)19-34(44(31,41)48)42(47)52-33-20-32(16-15-26(39)5)54-43(22-33)18-17-27(6)38(55-43)24(2)3/h12-15,17-19,24-25,27,30,32-41,46,48H,11,16,20-23H2,1-10H3/b13-12+,26-15+,31-14+,45-29-/t25-,27-,30-,32+,33-,34-,35-,36-,3...
AIYQDOSOVKMFND-BMDLYVOLSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H](O\N=C(\C)CC)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C(C)C)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C44H65NO11
null
null
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-5-{[(Z)-(butan-2-ylidene)amino]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetr...
null
null
null
InChI=1S/C25H20ClF3N6O11S/c1-43-14-5-11(36)6-15(44-2)17(14)22(40)45-23(21(39)32-9-16(37)38)46-24(41)33-20-18(47(3)42)13(7-30)34-35(20)19-12(26)4-10(8-31-19)25(27,28)29/h4-6,8,23,36H,9H2,1-3H3,(H,32,39)(H,33,41)(H,37,38)
AIYRQHBEUNXQRO-UHFFFAOYSA-N
COC1=CC(O)=CC(OC)=C1C(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)[S](C)=O)C(=O)NCC(O)=O
C25H20ClF3N6O11S
COC1=CC(O)=CC(OC)=C1C(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)S(C)=O)C(=O)NCC(O)=O
null
2-{2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-methanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(4-hydroxy-2,6-dimethoxybenzoyloxy)acetamido}acetic acid
null
null
null
InChI=1S/C31H23N4O5P/c36-30-19-11-10-18-27(30)31(33-32-28-21-20-23(34(37)38)22-29(28)35(39)40)41(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-22,36H
AIYRYEYMNIAGDK-UHFFFAOYSA-N
OC1=C(C=CC=C1)C(N=NC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C31H23N4O5P
OC1=C(C=CC=C1)C(N=NC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
2-{[2-(2,4-dinitrophenyl)diazen-1-yl](triphenyl-λ⁵-phosphanylidene)methyl}phenol
null
null
null
InChI=1S/C9H9N5O/c1-15-9-4-7(12-6-13-9)14-8-5-10-2-3-11-8/h2-6H,1H3,(H,11,12,13,14)
AIYVEWBLDJODDX-UHFFFAOYSA-N
COC1=NC=NC(=C1)NC2=NC=CN=C2
C9H9N5O
COC1=NC=NC(=C1)NC2=NC=CN=C2
6-methoxy-N-pyrazin-2-ylpyrimidin-4-amine
6-methoxy-N-(pyrazin-2-yl)pyrimidin-4-amine
null
null
null
InChI=1S/C39H64N10O12S/c1-19(2)14-24(45-37(59)32(21(5)6)46-29(52)16-41-33(55)25(18-62)43-22(7)50)38(60)49-13-9-11-27(49)39(61)48-12-8-10-26(48)35(57)44-23(15-28(40)51)34(56)47-31(20(3)4)36(58)42-17-30(53)54/h19-21,23-27,31-32,62H,8-18H2,1-7H3,(H2,40,51)(H,41,55)(H,42,58)(H,43,50)(H,44,57)(H,45,59)(H,46,52)(H,47,56)(H,5...
AIYVISVLTCNWEV-XAFAIMEYSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
C39H64N10O12S
null
null
2-[(2S)-2-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-acetamido-3-sulfanylpropanamido]acetamido}-3-methylbutanamido]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]-3-methylbutanamido]acetic acid
null
null
null
InChI=1S/C20H21F4N7O4S/c1-4-16(25-26-18(35-19(23)24)14-8-17(27-36-14)34-10-15(21)22)33-9-12-11(2)6-5-7-13(12)31-20(32)30(3)28-29-31/h5-8,15,19H,4,9-10H2,1-3H3
AIYYFQMSLCRUDG-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=CC(OCC(F)F)=NS1
C20H21F4N7O4S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{[3-(2,2-difluoroethoxy)-1,2-thiazol-5-yl](difluoromethoxy)methylidene}propanehydrazonate
null
null
null
InChI=1S/C13H13O3.3C4H9.Sn/c14-13(12-7-4-8-15-10-12)16-9-11-5-2-1-3-6-11;3*1-3-4-2;/h1-3,5-6H,4,7-9H2;3*1,3-4H2,2H3;
AIYYSUXBCSGDGJ-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)C1=C(CCCO1)C(=O)OCC2=CC=CC=C2
C25H40O3Sn
CCCC[Sn](CCCC)(CCCC)C1=C(CCCO1)C(=O)OCC2=CC=CC=C2
benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate
benzyl 6-(tributylstannyl)-3,4-dihydro-2H-pyran-5-carboxylate
null
null
null
InChI=1S/C43H48FN5O8S/c44-35-12-7-13-37(26-35)58(54,55)47-39(42(52)53)29-48-24-20-43(21-25-48,56-30-40(50)51)28-36-27-38(46-57-36)33-14-16-34(17-15-33)41(45)49(22-18-31-8-3-1-4-9-31)23-19-32-10-5-2-6-11-32/h1-17,26,36,39,45,47H,18-25,27-30H2,(H,50,51)(H,52,53)
AIYZXWZQEMXIBO-UHFFFAOYSA-N
OC(=O)COC1(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)N(CCC2=CC=CC=C2)CCC2=CC=CC=C2)CCN(CC(N[S](=O)(=O)C2=CC(F)=CC=C2)C(O)=O)CC1
C43H48FN5O8S
OC(=O)COC1(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)N(CCC2=CC=CC=C2)CCC2=CC=CC=C2)CCN(CC(NS(=O)(=O)C2=CC(F)=CC=C2)C(O)=O)CC1
null
3-{4-[(3-{4-[N,N-bis(2-phenylethyl)carbamimidoyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(carboxymethoxy)piperidin-1-yl}-2-(3-fluorobenzenesulfonamido)propanoic acid
null
null
null
InChI=1S/C24H30N2O4/c1-8-16-10-9-11-17-18(16)12-14(4)21(29-7)19(17)20-22(30-24(28)13(2)3)15(5)25-26(6)23(20)27/h9-11,13-14H,8,12H2,1-7H3
AIZDJIYSOOCUME-UHFFFAOYSA-N
CCC1=C2CC(C)C(OC)=C(C2=CC=C1)C1=C(OC(=O)C(C)C)C(C)=NN(C)C1=O
C24H30N2O4
null
null
5-(5-ethyl-2-methoxy-3-methyl-3,4-dihydronaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C24H18ClNO3/c1-29-18-11-7-10-17(14-18)23(27)21-19-12-5-6-13-20(19)26(24(28)22(21)25)15-16-8-3-2-4-9-16/h2-14H,15H2,1H3
AIZKCMKAWSKUGN-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=O)C1=C(Cl)C(=O)N(CC2=CC=CC=C2)C2=CC=CC=C12
C24H18ClNO3
null
null
1-benzyl-3-chloro-4-(3-methoxybenzoyl)-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C11H12N2OS.HI/c1-8-11(15-7-10(14)12-8)9-3-5-13(2)6-4-9;/h3-6H,7H2,1-2H3;1H
AIZLHLIZFTWPNI-UHFFFAOYSA-N
[I-].CC1=C(SCC(=O)N1)C1=CC=[N+](C)C=C1
C11H13IN2OS
null
null
1-methyl-4-(5-methyl-3-oxo-3,4-dihydro-2H-1,4-thiazin-6-yl)pyridin-1-ium iodide
null
null
null
InChI=1S/C17H18F7N3O4S/c1-3-7-30-14-13(32(28,29)4-2)12(26-27-14)11-6-5-10(8-25-11)31-9-15(18,19)16(20,21)17(22,23)24/h5-6,8H,3-4,7,9H2,1-2H3,(H,26,27)
AIZMGJTXWUVJMI-UHFFFAOYSA-N
CCCOC1=C(C(=NN1)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=N1)[S](=O)(=O)CC
C17H18F7N3O4S
null
null
2-[4-(ethanesulfonyl)-5-propoxy-1H-pyrazol-3-yl]-5-(2,2,3,3,4,4,4-heptafluorobutoxy)pyridine
null
null
null
InChI=1S/C79H110N18O19S2/c1-40(65(83)104)86-69(108)58(38-61(82)103)91-66(105)52(22-16-17-33-84-42(3)99)94-76(115)77(5,6)97-72(111)56(36-45-23-26-46-18-12-13-19-47(46)34-45)90-70(109)55(35-44-24-27-49(116-11)28-25-44)93-75(114)64(79(9,10)118)96-68(107)54(30-32-60(81)102)88-71(110)57(37-48-39-85-51-21-15-14-20-50(48)51)9...
AIZNEMRSYINAOL-WHLYNDGMSA-N
COC1=CC=C(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)C=C1
C79H110N18O19S2
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)cc1
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]-...
(2S)-N-[(1R)-1-{[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamoyl}-5-acetamidopentyl]carbamoyl}-1-methylethyl)carbamoyl]-2-(naphthalen-2-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]carbamoyl}-2-methyl-2-sulfanylpropyl]-2-[(2S)-2-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2R)-2-...
null
null
null
InChI=1S/C22H20N4O6/c1-14-13-15(2)25-21(24-14)26(16-9-5-4-6-10-16)22(29)32-20(19(28)30-3)31-18(27)17-11-7-8-12-23-17/h4-13,20H,1-3H3
AIZRXJHXPDFNAK-UHFFFAOYSA-N
COC(=O)C(OC(=O)N(C1=CC=CC=C1)C1=NC(C)=CC(C)=N1)OC(=O)C1=CC=CC=N1
C22H20N4O6
null
null
methyl 2-{[(4,6-dimethylpyrimidin-2-yl)(phenyl)carbamoyl]oxy}-2-(pyridine-2-carbonyloxy)acetate
null
null
null
InChI=1S/C32H43N5O8S/c1-4-37(5-2)30(33)24-10-8-23(9-11-24)27-18-25(45-34-27)19-32(44-21-29(38)39)14-16-36(17-15-32)20-28(31(40)41)35-46(42,43)26-12-6-22(3)7-13-26/h6-13,25,28,33,35H,4-5,14-21H2,1-3H3,(H,38,39)(H,40,41)
AIZWLGDLUWDPKK-UHFFFAOYSA-N
CCN(CC)C(=N)C1=CC=C(C=C1)C1=NOC(CC2(CCN(CC(N[S](=O)(=O)C3=CC=C(C)C=C3)C(O)=O)CC2)OCC(O)=O)C1
C32H43N5O8S
null
null
3-[4-(carboxymethoxy)-4-({3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)piperidin-1-yl]-2-(4-methylbenzenesulfonamido)propanoic acid
null
null
null
InChI=1S/C15H8F4N6O2/c1-26-10-2-3-11(27-14-21-5-8(16)6-22-14)12(9(10)4-20)25-7-23-13(24-25)15(17,18)19/h2-3,5-7H,1H3
AIZYTUFPPNFRDS-UHFFFAOYSA-N
COC1=CC=C(OC2=NC=C(F)C=N2)C(N2C=NC(=N2)C(F)(F)F)=C1C#N
C15H8F4N6O2
COC1=CC=C(OC2=NC=C(F)C=N2)C(N2C=NC(=N2)C(F)(F)F)=C1C#N
null
3-[(5-fluoropyrimidin-2-yl)oxy]-6-methoxy-2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]benzonitrile
null
null
null
InChI=1S/C6H4F.2C6H15P.Br.Pt/c7-6-4-2-1-3-5-6;2*1-4-7(5-2)6-3;;/h2-5H;2*4-6H2,1-3H3;;/q-1;;;-1;+2
AJAANYXJSBXOCQ-UHFFFAOYSA-N
CC[P](CC)(CC)[Pt++]([Br-])([C-]1=CC=C(F)C=C1)[P](CC)(CC)CC
C18H34BrFP2Pt
CC[P](CC)(CC)[Pt++]([Br-])([C-]1=CC=C(F)C=C1)[P](CC)(CC)CC
null
null
null
null
null
InChI=1S/C21H20ClN3O2S2/c1-26-19-13(6-4-7-14(19)22)18-20-15(8-5-9-27-20)24-21(25-18)16-10-12(28-2)11-17(23-16)29-3/h4,6-7,10-11H,5,8-9H2,1-3H3
AJAARTWGKYUPDL-UHFFFAOYSA-N
COC1=C(C=CC=C1Cl)C1=C2OCCCC2=NC(=N1)C1=CC(SC)=CC(SC)=N1
C21H20ClN3O2S2
null
null
2-[4-(3-chloro-2-methoxyphenyl)-6H,7H,8H-pyrano[3,2-d]pyrimidin-2-yl]-4,6-bis(methylsulfanyl)pyridine
null
null
null
InChI=1S/C28H45NO5/c1-34-28(33)16-10-5-3-8-14-25-23(18-20-26(25)31)17-19-24(30)13-7-2-4-9-15-27(32)29-21-11-6-12-22-29/h17,19,23,25H,2-16,18,20-22H2,1H3/b19-17+/t23-,25+/m1/s1
AJAFIJIKBODUJH-NPXTUUDTSA-N
COC(=O)CCCCCC[C@H]1[C@@H](CCC1=O)\C=C\C(=O)CCCCCCC(=O)N1CCCCC1
C28H45NO5
COC(=O)CCCCCCC1C(CCC1=O)C=CC(=O)CCCCCCC(=O)N1CCCCC1
null
methyl 7-[(1S,2S)-2-[(1E)-3,10-dioxo-10-(piperidin-1-yl)dec-1-en-1-yl]-5-oxocyclopentyl]heptanoate
null
null
null
InChI=1S/2C6H6S6.12Li.W/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;;;;;;;;;;;;;/h2*7-12H;;;;;;;;;;;;;
AJAFRCZSEIPMDX-UHFFFAOYSA-N
[C]12(=[C]3([C]4(=[C]5([C]6(=[C]1(S)[W]2345612345[C]6(=[C]1([C]2(=[C]3([C]4(=[C]56S)S)S)S)S)S)S)S)S)S)S.[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]
C12H12Li12S12W
null
null
1-tungsta-1,1'-spirobi[hexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]heptane]-2,2',4,4',6,6'-hexaene-2,2',3,3',4,4',5,5',6,6',7,7'-dodecathiol dodecalithium
null
null
null
InChI=1S/C23H26N2O3/c1-4-28-23(27)22-20(24(2)16-21(26)25(22)3)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20,22H,4,16H2,1-3H3/t20-,22+/m1/s1
AJAHUEFPAOTXJH-HJWBXKIQSA-N
CCOC(=O)[C@@H]1[C@@H](C=C(C2=CC=CC=C2)C2=CC=CC=C2)N(C)CC(=O)N1C
C23H26N2O3
CCOC(=O)C1C(C=C(C2=CC=CC=C2)C2=CC=CC=C2)N(C)CC(=O)N1C
ethyl (2S,3R)-3-(2,2-diphenylethenyl)-1,4-dimethyl-6-oxopiperazine-2-carboxylate
ethyl (2S,3R)-3-(2,2-diphenylethenyl)-1,4-dimethyl-6-oxopiperazine-2-carboxylate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0002410","CHEMONTID:0000037","CHEMONTID:0003358","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000369","...
null
null
InChI=1S/C16H13ClN4O2/c1-11-8-20-16(21-9-11)23-15-3-2-13(17)6-14(15)12(7-19)10-22-5-4-18/h2-3,6,8-9,12H,5,10H2,1H3
AJAHYKQHABRIAK-UHFFFAOYSA-N
CC1=CN=C(OC2=C(C=C(Cl)C=C2)C(COCC#N)C#N)N=C1
C16H13ClN4O2
null
null
2-{5-chloro-2-[(5-methylpyrimidin-2-yl)oxy]phenyl}-3-(cyanomethoxy)propanenitrile
null
null
null
InChI=1S/3C48H46N2O8S2.2C10H28N3/c3*1-7-49-39-23-15-33-27-35(59(53,54)55)19-21-37(33)44(39)47(3,4)41(49)25-17-30-9-10-31(43(30)29-11-13-32(14-12-29)46(51)52)18-26-42-48(5,6)45-38-22-20-36(60(56,57)58)28-34(38)16-24-40(45)50(42)8-2;2*1-11(2,3)9-13(7,8)10-12(4,5)6/h3*11-28H,7-10H2,1-6H3,(H2-,51,52,53,54,55,56,57,58);2*9-...
AJALAEQEJVKFAZ-UHFFFAOYSA-H
C[N+](C)(C)C[N+](C)(C)C[N+](C)(C)C.C[N+](C)(C)C[N+](C)(C)C[N+](C)(C)C.CCN1C2=C(C3=CC=C(C=C3C=C2)[S]([O-])(=O)=O)C(C)(C)C1=CC=C1CCC(C=CC2=[N+](CC)C3=C(C4=CC=C(C=C4C=C3)[S]([O-])(=O)=O)C2(C)C)=C1C1=CC=C(C=C1)C([O-])=O.CCN1C2=C(C3=CC=C(C=C3C=C2)[S]([O-])(=O)=O)C(C)(C)C1=CC=C1CCC(C=CC2=[N+](CC)C3=C(C4=CC=C(C=C4C=C3)[S]([O-...
C164H188N12O24S6
null
null
bis(({dimethyl[(trimethylazaniumyl)methyl]azaniumyl}methyl)trimethylazanium) tris(2-{2-[2-(4-carboxylatophenyl)-3-(2-{3-ethyl-1,1-dimethyl-7-sulfonato-1H,2H,3H-benzo[e]indol-2-ylidene}ethylidene)cyclopent-1-en-1-yl]ethenyl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indol-3-ium-7-sulfonate)
null
null
null
InChI=1S/C19H21F2N3O2/c20-18(21)19(26)5-3-14(4-6-19)24-17(25)13-7-12-9-22-15(11-1-2-11)8-16(12)23-10-13/h7-11,14,18,26H,1-6H2,(H,24,25)/t14-,19-
AJALLTKODMNEBN-QUWSVYMGSA-N
O[C@]1(CC[C@@H](CC1)NC(=O)C1=CC2=C(C=C(N=C2)C2CC2)N=C1)C(F)F
C19H21F2N3O2
null
null
7-cyclopropyl-N-[(1r,4r)-4-(difluoromethyl)-4-hydroxycyclohexyl]-1,6-naphthyridine-3-carboxamide
null
null
null
InChI=1S/C24H27F3N6O4/c1-14-11-20(15(2)10-18(14)32-21(34)30(5)13-23(32,3)4)36-12-16-17(33-22(35)31(6)28-29-33)8-7-9-19(16)37-24(25,26)27/h7-11H,12-13H2,1-6H3
AJAMOXUHMSYHQK-UHFFFAOYSA-N
CN1CC(C)(C)N(C1=O)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1C
C24H27F3N6O4
null
null
1-(2-{[2,5-dimethyl-4-(3,5,5-trimethyl-2-oxoimidazolidin-1-yl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30N4O4S/c1-3-13-31-26-19-25(30-14-16-35-17-15-30)24(29-36(32,33)22-7-5-4-6-8-22)18-23(26)28-27(31)20-9-11-21(34-2)12-10-20/h4-12,18-19,29H,3,13-17H2,1-2H3
AJAOBWGXJXTSFH-UHFFFAOYSA-N
CCCN1C2=CC(N3CCOCC3)=C(N[S](=O)(=O)C3=CC=CC=C3)C=C2N=C1C1=CC=C(OC)C=C1
C27H30N4O4S
null
null
N-[2-(4-methoxyphenyl)-6-(morpholin-4-yl)-1-propyl-1H-1,3-benzodiazol-5-yl]benzenesulfonamide
null
null
null
InChI=1S/C28H36N2O10/c1-4-13-11-30-9-8-14-20-17(6-5-7-19(20)37-2)29-21(14)18(30)10-15(13)16(27(36)38-3)12-39-28-24(33)22(31)23(32)25(40-28)26(34)35/h4-7,13,15-16,18,22-25,28-29,31-33H,1,8-12H2,2-3H3,(H,34,35)/t13-,15-,16?,18-,22-,23-,24+,25-,28+/m0/s1
AJARMCUKPKEBHV-IEYUQOOMSA-N
[H][C@@]12C[C@H](C(CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(=O)OC)[C@H](CN1CCC1=C2NC2=CC=CC(OC)=C12)C=C
C28H36N2O10
null
null
(2S,3S,4S,5R,6R)-6-{2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
null
null
null
InChI=1S/C13H24N2O5/c1-9(16)14(8)15(10(17)19-12(2,3)4)11(18)20-13(5,6)7/h1-8H3
AJARWLGPFSFYFI-UHFFFAOYSA-N
CN(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)=O
C13H24N2O5
CC(=O)N(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
tert-butyl N-[acetyl(methyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
N',N'-bis[(tert-butoxy)carbonyl]-N-methylacetohydrazide
null
null
null
InChI=1S/C21H11F8IN2O4S/c1-35-6-13(33)32-5-8(19(34)14-9(22)4-10(23)15(24)16(14)25)18(31-32)7-2-11(36-20(26)27)17(30)12(3-7)37-21(28)29/h2-5,20-21H,6H2,1H3
AJARWRMNPOQFQP-UHFFFAOYSA-N
COCC(=O)N1C=C(C(=O)C2=C(F)C(F)=C(F)C=C2F)C(=N1)C1=CC(OC(F)F)=C(I)C(SC(F)F)=C1
C21H11F8IN2O4S
null
null
1-{3-[3-(difluoromethoxy)-5-[(difluoromethyl)sulfanyl]-4-iodophenyl]-4-(2,3,4,6-tetrafluorobenzoyl)-1H-pyrazol-1-yl}-2-methoxyethan-1-one
null
null
null
InChI=1S/C24H27IN2O4/c1-5-8-15-9-10-16-11-12-18(30-4)20(17(16)14-15)21-22(31-19(28)7-3)23(25)26-27(13-6-2)24(21)29/h9-12,14H,5-8,13H2,1-4H3
AJATVVYFELSAOF-UHFFFAOYSA-N
CCCN1N=C(I)C(OC(=O)CC)=C(C1=O)C1=C(OC)C=CC2=C1C=C(CCC)C=C2
C24H27IN2O4
null
null
3-iodo-5-(2-methoxy-7-propylnaphthalen-1-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C19H15ClF7NO2S/c1-2-31(29)14-8-28-7-13(20)15(14)16(9-30-10-16)11-3-5-12(6-4-11)17(21,22)18(23,24)19(25,26)27/h3-8H,2,9-10H2,1H3
AJBDAWMFVVLADV-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(Cl)=C1C1(COC1)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F
C19H15ClF7NO2S
null
null
3-chloro-5-(ethanesulfinyl)-4-{3-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]oxetan-3-yl}pyridine
null
null
null
InChI=1S/C24H37F3N4O3S.2ClH/c25-24(26,27)23(32)31-16-10-19-8-9-22(18-20(19)11-17-31)35(33,34)30-13-5-4-12-28-14-15-29-21-6-2-1-3-7-21;;/h8-9,18,21,28-30H,1-7,10-17H2;2*1H
AJBFSFWYNQPBAQ-UHFFFAOYSA-N
C1CCC(CC1)NCCNCCCCNS(=O)(=O)C2=CC3=C(CCN(CC3)C(=O)C(F)(F)F)C=C2.Cl.Cl
C24H39Cl2F3N4O3S
C1CCC(CC1)NCCNCCCCNS(=O)(=O)C2=CC3=C(CCN(CC3)C(=O)C(F)(F)F)C=C2.Cl.Cl
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide;dihydrochloride
N-(4-{[2-(cyclohexylamino)ethyl]amino}butyl)-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide dihydrochloride
null
null
null
InChI=1S/C18H24N2O5S/c1-11-12(10-25-2)20(8-5-9-26-3)18(24)16(19-11)17(23)15-13(21)6-4-7-14(15)22/h21H,4-10H2,1-3H3
AJBGUFHGWKIATI-UHFFFAOYSA-N
COCC1=C(C)N=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CCCSC
C18H24N2O5S
null
null
3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-6-(methoxymethyl)-5-methyl-1-[3-(methylsulfanyl)propyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C17H12ClN5O3/c1-3-5-13-10-23(22-21-13)16-14(25-11(2)24)6-4-7-15(16)26-17-19-8-12(18)9-20-17/h4,6-10H,1-2H3
AJBHKGUXJSVNDJ-UHFFFAOYSA-N
CC#CC1=CN(N=N1)C1=C(OC2=NC=C(Cl)C=N2)C=CC=C1OC(C)=O
C17H12ClN5O3
null
null
3-[(5-chloropyrimidin-2-yl)oxy]-2-[4-(prop-1-yn-1-yl)-1H-1,2,3-triazol-1-yl]phenyl acetate
null
null
null
InChI=1S/C8H7Cl2NO2/c9-4-6-1-2-7(5-10)8(3-6)11(12)13/h1-3H,4-5H2/i1D,2D,3D
AJBJABQEANMSMG-CBYSEHNBSA-N
[2H]C1=C([2H])C(CCl)=C(C([2H])=C1CCl)[N](=O)=O
C8H7Cl2NO2
null
null
1,4-bis(chloromethyl)-2-nitro(²H₃)benzene
null
null
null
InChI=1S/C28H28ClF2N3O6S/c1-39-26-22-19(15-20(29)33-26)40-28(18-9-7-17(8-10-18)25(30)31)21(16-5-3-2-4-6-16)23(24(35)27(22,28)36)41(37,38)34-13-11-32-12-14-34/h2-10,15,21,23-25,32,35-36H,11-14H2,1H3/t21-,23-,24-,27+,28+/m1/s1
AJBKTGQZONYKKU-ZEQLXBLRSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)[S](=O)(=O)N2CCNCC2)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=CC(Cl)=N1
C28H28ClF2N3O6S
null
null
(2S,3S,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-12-methoxy-5-phenyl-4-(piperazine-1-sulfonyl)-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C16H19F4N3S2/c1-4-13(11-5-6-12(9-21)22-10-11)16(20,14(24)23(2)3)25-8-7-15(17,18)19/h5-6,10,13H,4,7-8H2,1-3H3
AJBOPYDWZVUPHZ-UHFFFAOYSA-N
CCC(C1=CN=C(C=C1)C#N)C(F)(SCCC(F)(F)F)C(=S)N(C)C
C16H19F4N3S2
null
null
3-(6-cyanopyridin-3-yl)-2-fluoro-N,N-dimethyl-2-[(3,3,3-trifluoropropyl)sulfanyl]pentanethioamide
null
null
null
InChI=1S/C22H14Cl2N4O4/c23-14-5-9-16(10-6-14)25-21(29)26-13-20(18-3-1-2-4-19(18)28(31)32)27(22(26)30)17-11-7-15(24)8-12-17/h1-13H,(H,25,29)
AJBRRNIMGBYGFC-UHFFFAOYSA-N
ClC1=CC=C(NC(=O)N2C=C(N(C2=O)C2=CC=C(Cl)C=C2)C2=C(C=CC=C2)[N](=O)=O)C=C1
C22H14Cl2N4O4
ClC1=CC=C(NC(=O)N2C=C(N(C2=O)C2=CC=C(Cl)C=C2)C2=C(C=CC=C2)N(=O)=O)C=C1
null
N,3-bis(4-chlorophenyl)-4-(2-nitrophenyl)-2-oxo-2,3-dihydro-1H-imidazole-1-carboxamide
null
null
null
InChI=1S/C11H19NO5/c1-5-6-16-7-8(9(13)14)12-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)
AJBUKLQZLAOFEA-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(COCC=C)C(=O)O
C11H19NO5
CC(C)(C)OC(=O)NC(COCC=C)C(=O)O
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid
2-{[(tert-butoxy)carbonyl]amino}-3-(prop-2-en-1-yloxy)propanoic acid
{"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
{"ep":3,"us":20,"wo":3}
null
InChI=1S/C47H41N5OSi2/c1-54(2,3)39-26-34(22-36(28-39)45-48-17-9-18-49-45)32-21-33(35-23-37(46-50-19-10-20-51-46)29-40(27-35)55(4,5)6)25-38(24-32)47-52-42-16-15-31-14-13-30-11-7-8-12-41(30)43(31)44(42)53-47/h7-29H,1-6H3
AJBVXUWWASZYAM-UHFFFAOYSA-N
C[Si](C)(C)C1=CC(=CC(=C1)C1=NC=CC=N1)C1=CC(=CC(=C1)C1=NC2=CC=C3C=CC4=CC=CC=C4C3=C2O1)C1=CC(=CC(=C1)[Si](C)(C)C)C1=NC=CC=N1
C47H41N5OSi2
null
null
2-[3-(5-{phenanthro[3,4-d][1,3]oxazol-2-yl}-3'-(pyrimidin-2-yl)-5'-(trimethylsilyl)-[1,1'-biphenyl]-3-yl)-5-(trimethylsilyl)phenyl]pyrimidine
null
null
null
InChI=1S/C17H17NO2S3/c1-12-4-8-15(9-5-12)23(19,20)18(2)17-10-13-6-7-14(21-3)11-16(13)22-17/h4-11H,1-3H3
AJBWFMNNNSMXEU-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC3=C(S2)C=C(C=C3)SC
C17H17NO2S3
CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC3=C(S2)C=C(C=C3)SC
N,4-dimethyl-N-(6-methylsulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
N,4-dimethyl-N-[6-(methylsulfanyl)-1-benzothiophen-2-yl]benzene-1-sulfonamide
null
null
null
InChI=1S/C17H13F6O5P.C4H10O/c18-16(19,20)15(24,17(21,22)23)14(12-9-5-2-6-10-12)13(27-29(25,26)28-14)11-7-3-1-4-8-11;1-3-5-4-2/h1-10,13,24H,(H,25,26);3-4H2,1-2H3/t13-,14+;/m0./s1
AJBZYGSTPUPSJH-LMRHVHIWSA-N
CCOCC.OC(C(F)(F)F)(C(F)(F)F)[C@@]1(O[P](O)(=O)O[C@H]1C1=CC=CC=C1)C1=CC=CC=C1
C21H23F6O6P
null
null
(4R,5S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-hydroxy-4,5-diphenyl-1,3,2λ⁵-dioxaphospholan-2-one; ethoxyethane
null
null
null
InChI=1S/C24H19F2N5O3/c1-15(16-5-3-2-4-6-16)13-34-24(33)17-11-18(25)19(26)12-21(17)28-23(32)20-7-8-22(30-29-20)31-10-9-27-14-31/h2-12,14-15H,13H2,1H3,(H,28,32)
AJCAPQLUBSZXAP-UHFFFAOYSA-N
CC(COC(=O)C1=C(NC(=O)C2=CC=C(N=N2)N2C=CN=C2)C=C(F)C(F)=C1)C1=CC=CC=C1
C24H19F2N5O3
CC(COC(=O)C1=C(NC(=O)C2=CC=C(N=N2)N2C=CN=C2)C=C(F)C(F)=C1)C1=CC=CC=C1
null
2-phenylpropyl 4,5-difluoro-2-[6-(1H-imidazol-1-yl)pyridazine-3-amido]benzoate
null
null
null
InChI=1S/C39H80N4O8Si4/c1-36(2,3)52(15,16)48-27-29(50-54(19,20)38(7,8)9)31(51-55(21,22)39(10,11)12)28(49-53(17,18)37(4,5)6)26-43-32-30(42(35(43)45)24-23-25-44)33(46-13)41-34(40-32)47-14/h28-29,31,44H,23-27H2,1-22H3/t28-,29+,31-/m0/s1
AJCDQTYKEJWJFY-FLBADVGZSA-N
COC1=NC(OC)=C2N(CCCO)C(=O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N1
C39H80N4O8Si4
COC1=NC(OC)=C2N(CCCO)C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N1
null
7-(3-hydroxypropyl)-2,6-dimethoxy-9-[(2S,3S,4R)-2,3,4,5-tetrakis[(tert-butyldimethylsilyl)oxy]pentyl]-8,9-dihydro-7H-purin-8-one
null
null
null
InChI=1S/C27H28FN3O4S/c1-14-13-36-27(3,30-14)9-10-31-25(18-5-4-6-20(28)15(18)2)29-12-19(26(31)35)24(34)21-22(32)16-7-8-17(11-16)23(21)33/h4-8,12,14,16-17,30,32H,9-11,13H2,1-3H3
AJCGEXGZFKUKJY-UHFFFAOYSA-N
CC1CSC(C)(CCN2C(=O)C(=CN=C2C2=C(C)C(F)=CC=C2)C(=O)C2=C(O)C3CC(C=C3)C2=O)N1
C27H28FN3O4S
null
null
3-[2-(2,4-dimethyl-1,3-thiazolidin-2-yl)ethyl]-2-(3-fluoro-2-methylphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H24ClF3N4O3/c1-4-16-7-6-8-22(34-25(35)33(3)31-32-34)21(16)15-36-23-11-9-18(13-17(23)5-2)20-14-19(27)10-12-24(20)37-26(28,29)30/h6-14H,4-5,15H2,1-3H3
AJCKNEFDBUDIRL-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=C(OC(F)(F)F)C=CC(Cl)=C1
C26H24ClF3N4O3
null
null
1-[2-({[5'-chloro-3-ethyl-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H28N2O4/c1-5-19-13(17)7-9-15(3)11-12-16(4)10-8-14(18)20-6-2/h5-12H2,1-4H3
AJCQINVXGKXXKG-UHFFFAOYSA-N
CCOC(=O)CCN(C)CCN(C)CCC(=O)OCC
C14H28N2O4
CCOC(=O)CCN(C)CCN(C)CCC(=O)OCC
ethyl 3-[2-[(3-ethoxy-3-oxopropyl)-methylamino]ethyl-methylamino]propanoate
ethyl 3-({2-[(3-ethoxy-3-oxopropyl)(methyl)amino]ethyl}(methyl)amino)propanoate
null
null
null
InChI=1S/C22H32N2O2.2C2H5O.Ti/c1-15-9-17(3)21(25)19(11-15)13-23(5)7-8-24(6)14-20-12-16(2)10-18(4)22(20)26;2*1-2-3;/h9-12,25-26H,7-8,13-14H2,1-6H3;2*2H2,1H3;/q;2*-1;+4/p-2
AJCSCRWJERLNEZ-UHFFFAOYSA-L
CC[O-].CC[O-].CC1=CC(=C(C(=C1)CN(C)CCN(C)CC2=CC(=CC(=C2[O-])C)C)[O-])C.[Ti+4]
C26H40N2O4Ti
CC[O-].CC[O-].CC1=CC(=C(C(=C1)CN(C)CCN(C)CC2=CC(=CC(=C2[O-])C)C)[O-])C.[Ti+4]
2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;ethanolate;titanium(4+)
null
{"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0002673","CHEMONTID:0002536","CHEMONTID:0003899","CHEMONTID:0002239","CHEMONTID:0003997","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0004806"],"directParent":"CHEMONTID:0000185","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","subclas...
null
null
InChI=1S/C20H10BrClF3IN4O/c1-30-18(29-15-11(19(30)31)7-9(26)8-13(15)22)10-4-5-14(20(23,24)25)28-16(10)17-12(21)3-2-6-27-17/h2-8H,1H3
AJCWHCACDFKAHJ-UHFFFAOYSA-N
CN1C(=O)C2=CC(I)=CC(Cl)=C2N=C1C1=C(N=C(C=C1)C(F)(F)F)C1=C(Br)C=CC=N1
C20H10BrClF3IN4O
null
null
2-[3'-bromo-6-(trifluoromethyl)-[2,2'-bipyridin]-3-yl]-8-chloro-6-iodo-3-methyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C27H28N2O5/c1-32-24-11-5-3-9-22(24)29-15-13-28(14-16-29)17-19(30)18-33-25-12-6-8-21-26(31)20-7-2-4-10-23(20)34-27(21)25/h2-12,19,30H,13-18H2,1H3/t19-/m0/s1
AJCWIIIWBDEVGZ-IBGZPJMESA-N
COC1=CC=CC=C1N2CCN(CC2)C[C@@H](COC3=CC=CC4=C3OC5=CC=CC=C5C4=O)O
C27H28N2O5
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=C3OC5=CC=CC=C5C4=O)O
4-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one
4-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-9H-xanthen-9-one
null
null
null
InChI=1S/C8H14N2O/c1-10-7(11)9-6-8(10)4-2-3-5-8/h2-6H2,1H3,(H,9,11)
AJDADPIPXMWKNL-UHFFFAOYSA-N
CN1C(=O)NCC12CCCC2
C8H14N2O
CN1C(=O)NCC12CCCC2
1-methyl-1,3-diazaspiro[4.4]nonan-2-one
1-methyl-1,3-diazaspiro[4.4]nonan-2-one
null
null
null
InChI=1S/C19H30NO5P.H3N/c1-16-10-12-17(13-11-16)8-6-4-2-3-5-7-9-19(21)20-14-18(15-20)25-26(22,23)24;/h10-13,18H,2-9,14-15H2,1H3,(H2,22,23,24);1H3
AJDADSIDJIXZJK-UHFFFAOYSA-N
CC1=CC=C(C=C1)CCCCCCCCC(=O)N2CC(C2)OP(=O)(O)O.N
C19H33N2O5P
CC1=CC=C(C=C1)CCCCCCCCC(=O)N2CC(C2)OP(=O)(O)O.N
azane;[1-[9-(4-methylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate
({1-[9-(4-methylphenyl)nonanoyl]azetidin-3-yl}oxy)phosphonic acid amine
null
null
null
InChI=1S/C15H17N3OS/c1-10(2)8-14-17-18-9-13(16-15(18)20-14)11-4-6-12(19-3)7-5-11/h4-7,9-10H,8H2,1-3H3
AJDITCJKUACADF-UHFFFAOYSA-N
CC(C)CC1=NN2C=C(N=C2S1)C3=CC=C(C=C3)OC
C15H17N3OS
CC(C)CC1=NN2C=C(N=C2S1)C3=CC=C(C=C3)OC
6-(4-methoxyphenyl)-2-(2-methylpropyl)imidazo[2,1-b][1,3,4]thiadiazole
6-(4-methoxyphenyl)-2-(2-methylpropyl)imidazo[2,1-b][1,3,4]thiadiazole
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002327","intermediateNodes":["CHEMONTID:0002310"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C28H24F5NO5S/c1-3-18-6-4-5-7-24(18)34-13-12-19-16-20(39-40(36,37)28(31,32)33)9-10-21(19)27(34)26-22(29)14-17(15-23(26)30)8-11-25(35)38-2/h4-11,14-16,27H,3,12-13H2,1-2H3/b11-8+
AJDJORMBTROYAH-DHZHZOJOSA-N
CCC1=CC=CC=C1N2CCC3=C(C2C4=C(C=C(C=C4F)/C=C/C(=O)OC)F)C=CC(=C3)OS(=O)(=O)C(F)(F)F
C28H24F5NO5S
CCC1=CC=CC=C1N2CCC3=C(C2C4=C(C=C(C=C4F)C=CC(=O)OC)F)C=CC(=C3)OS(=O)(=O)C(F)(F)F
methyl (E)-3-[4-[2-(2-ethylphenyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
methyl (2E)-3-{4-[2-(2-ethylphenyl)-6-(trifluoromethanesulfonyloxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,5-difluorophenyl}prop-2-enoate
null
null
null
InChI=1S/C22H16ClNO/c1-25-21-14-7-17(8-15-21)9-16-22(18-5-3-2-4-6-18)24-20-12-10-19(23)11-13-20/h2-8,10-15H,1H3
AJDJYSDVBBZZHZ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C#CC(=NC1=CC=C(Cl)C=C1)C1=CC=CC=C1
C22H16ClNO
null
null
N-(4-chlorophenyl)-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine
null
null
null
InChI=1S/C54H32N4O/c1-3-11-36(12-4-1)51-56-52(58-53(57-51)42-25-26-44-40(31-42)23-20-33-10-7-8-17-43(33)44)41-16-9-15-38(30-41)39-22-19-34-18-21-35-24-27-46-45(49(35)47(34)32-39)28-29-48-50(46)59-54(55-48)37-13-5-2-6-14-37/h1-32H
AJDOIEKNSCUDDS-UHFFFAOYSA-N
O1C(=NC2=C1C1=CC=C3C=CC4=CC=C(C=C4C3=C1C=C2)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC2=CC=C3C=CC=CC3=C2C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C54H32N4O
null
null
19-{3-[4-(phenanthren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl}-7-phenyl-8-oxa-6-azapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁶,²¹]henicosa-1,3,5(9),6,10,12,14,16,18,20-decaene
null
null
null
InChI=1S/C14H22N2O3/c1-8-4-2-3-5-10(8)12-11(14(18)19-16-12)13(17)15-9-6-7-9/h8-12,16H,2-7H2,1H3,(H,15,17)
AJDSINQGNYXCFM-UHFFFAOYSA-N
CC1CCCCC1C1NOC(=O)C1C(=O)NC1CC1
C14H22N2O3
null
null
N-cyclopropyl-3-(2-methylcyclohexyl)-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C44H48O12/c1-29(45)52-40-38(36-28-51-43(54-36)42(40)53-30(2)46)56-44-41(50-26-34-21-13-6-14-22-34)39(49-25-33-19-11-5-12-20-33)37(48-24-32-17-9-4-10-18-32)35(55-44)27-47-23-31-15-7-3-8-16-31/h3-22,35-44H,23-28H2,1-2H3/t35-,36-,37+,38+,39+,40+,41-,42-,43-,44+/m1/s1
AJDSNXDHBBPJSI-OBGSKGOOSA-N
[H][C@]12CO[C@]([H])(O1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O[C@@H]1O[C@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C44H48O12
[H]C12COC([H])(O1)C(OC(C)=O)C(OC(C)=O)C2OC1OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
null
(1R,2S,3S,4R,5R)-4-(acetyloxy)-2-{[(2S,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-3-yl acetate
null
null
null
InChI=1S/C9H16N4S2.2C6H3N3O7/c1(6-14-8-10-2-3-11-8)7-15-9-12-4-5-13-9;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-7H2,(H,10,11)(H,12,13);2*1-2,10H
AJDSUVNXWVTRCV-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.C(CSC1=NCCN1)CSC1=NCCN1
C21H22N10O14S2
null
null
bis(2,4,6-trinitrophenol); 2-{[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]sulfanyl}-4,5-dihydro-1H-imidazole
null
null
null
InChI=1S/C13H10BrClN2/c14-11-6-4-10(5-7-11)9-16-17-13-3-1-2-12(15)8-13/h1-9,17H
AJDUMQOJRCJZSR-UHFFFAOYSA-N
C1=CC(=CC(=C1)Cl)NN=CC2=CC=C(C=C2)Br
C13H10BrClN2
C1=CC(=CC(=C1)Cl)NN=CC2=CC=C(C=C2)Br
N-[(4-bromophenyl)methylideneamino]-3-chloroaniline
1-[(4-bromophenyl)methylidene]-2-(3-chlorophenyl)hydrazine
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001098","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0000116","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000113","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C13H14N2O2S/c1-15(8-7-10-5-3-2-4-6-10)13-14-9-11(18-13)12(16)17/h2-6,9H,7-8H2,1H3,(H,16,17)
AJDVWYNRIBDORV-UHFFFAOYSA-N
CN(CCC1=CC=CC=C1)C2=NC=C(S2)C(=O)O
C13H14N2O2S
CN(CCC1=CC=CC=C1)C2=NC=C(S2)C(=O)O
2-[methyl(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid
2-[methyl(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0002635","CHEMONTID:0002279","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002007","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":2,"wo":1}
null
InChI=1S/C29H24Cl2N2O6/c1-3-38-21-11-10-17(13-22(21)39-4-2)28-32-14-18(29(37)33(28)20-7-5-6-19(30)24(20)31)27(36)23-25(34)15-8-9-16(12-15)26(23)35/h5-11,13-16,34H,3-4,12H2,1-2H3
AJDZQNZLNWENOK-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1C1=C(Cl)C(Cl)=CC=C1
C29H24Cl2N2O6
null
null
3-(2,3-dichlorophenyl)-2-(3,4-diethoxyphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C29H27F3N6O2S/c1-19-14-26(29(30,31)32)34-38(19)17-27(39)37-12-8-20(9-13-37)28-33-24(18-41-28)23-15-25(40-35-23)22-7-3-2-6-21(22)16-36-10-4-5-11-36/h2-7,10-11,14-15,18,20H,8-9,12-13,16-17H2,1H3
AJEDWCVGPFMJGJ-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(=C1)C1=C(CN2C=CC=C2)C=CC=C1)C(F)(F)F
C29H27F3N6O2S
null
null
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[4-(5-{2-[(1H-pyrrol-1-yl)methyl]phenyl}-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C22H20N4O2/c27-19-15-26(13-7-12-23-19)22(28)18-14-24-20(16-8-3-1-4-9-16)21(25-18)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2,(H,23,27)
AJEJIZFPIJJQMM-UHFFFAOYSA-N
C1CNC(=O)CN(C1)C(=O)C2=CN=C(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4
C22H20N4O2
C1CNC(=O)CN(C1)C(=O)C2=CN=C(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4
4-(5,6-diphenylpyrazine-2-carbonyl)-1,4-diazepan-2-one
4-(5,6-diphenylpyrazine-2-carbonyl)-1,4-diazepan-2-one
null
null
null
InChI=1S/C27H35N3O6/c1-7-17-34-22-14-12-13-21(18-22)25(30-35-9-3)20(5)36-28-19(4)23-15-10-11-16-24(23)26(29-32-6)27(31)33-8-2/h10-16,18,20H,7-9,17H2,1-6H3/b28-19+,29-26+,30-25-
AJEPRPJXAOCKAP-HXPFYSDTSA-N
CCCOC1=CC=CC(=C1)C(=N/OCC)\C(C)O\N=C(/C)C1=C(C=CC=C1)\C(=N/OC)\C(=O)OCC
C27H35N3O6
null
null
ethyl (2E)-2-(methoxyimino)-2-{2-[(4E,8E)-6-methyl-5-(3-propoxyphenyl)-3,7-dioxa-4,8-diazadeca-4,8-dien-9-yl]phenyl}acetate
null
null
null
InChI=1S/C25H24FN3O4S/c1-13-5-16(7-17(26)6-13)23-27-10-20(21(30)19-11-28-33-22(19)15-3-4-15)24(31)29(23)18-8-25(9-18)32-12-14(2)34-25/h5-7,10-11,14-15,18H,3-4,8-9,12H2,1-2H3
AJEQOUCKSUEYLX-UHFFFAOYSA-N
CC1COC2(CC(C2)N2C(=O)C(=CN=C2C2=CC(C)=CC(F)=C2)C(=O)C2=C(ON=C2)C2CC2)S1
C25H24FN3O4S
CC1COC2(CC(C2)N2C(=O)C(=CN=C2C2=CC(C)=CC(F)=C2)C(=O)C2=C(ON=C2)C2CC2)S1
null
5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-(3-fluoro-5-methylphenyl)-3-{7-methyl-5-oxa-8-thiaspiro[3.4]octan-2-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C38H63N11O14/c1-8-19(6)30(37(61)45-23(10-21-12-40-16-42-21)33(57)46-25(14-50)32(56)41-13-27(52)43-20(7)38(62)63)49-36(60)29(18(4)5)48-35(59)26(15-51)47-34(58)24(11-28(53)54)44-31(55)22(39)9-17(2)3/h12,16-20,22-26,29-30,50-51H,8-11,13-15,39H2,1-7H3,(H,40,42)(H,41,56)(H,43,52)(H,44,55)(H,45,61)(H,46,57)(H,47,58)...
AJERGAZHCKKYIJ-HQUMTUDQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(O)=O
C38H63N11O14
null
null
(3S)-3-[(2S)-2-amino-4-methylpentanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C25H34N2O6S/c1-32-25(30)12-8-3-2-7-11-19-20(22-14-13-21(19)33-22)15-26-23(28)16-27(31)24(29)17-34-18-9-5-4-6-10-18/h2,4-7,9-10,19-22,31H,3,8,11-17H2,1H3,(H,26,28)/b7-2-/t19-,20+,21+,22-/m1/s1
AJEVJIIDORMEQV-IGQRYVATSA-N
[H][C@]12CC[C@]([H])(O1)[C@H](C\C=C/CCCC(=O)OC)[C@@H]2CNC(=O)CN(O)C(=O)CSC1=CC=CC=C1
C25H34N2O6S
[H]C12CCC([H])(O1)C(CC=CCCCC(=O)OC)C2CNC(=O)CN(O)C(=O)CSC1=CC=CC=C1
null
methyl (5Z)-7-[(1S,2R,3R,4R)-3-({2-[N-hydroxy-2-(phenylsulfanyl)acetamido]acetamido}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
null
null
null
InChI=1S/C54H93N21O12/c1-29(2)23-37(72-44(80)31(5)67-50(86)40-18-12-22-75(40)51(87)39(28-76)74-45(81)33(15-9-19-63-52(57)58)68-42(78)27-66-41(77)26-55)48(84)70-35(17-11-21-65-54(61)62)47(83)73-38(24-30(3)4)49(85)69-34(16-10-20-64-53(59)60)46(82)71-36(43(56)79)25-32-13-7-6-8-14-32/h6-8,13-14,29-31,33-40,76H,9-12,15-28,5...
AJEWFQVBPVJIEN-LGWDXMPPSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
C54H93N21O12
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-5-carbamimidamidopentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]-4-met...
null
null
null
InChI=1S/C38H58N8O5Si/c1-12-48-36-27-16-17-29-28-19-30(39-20-32(28)46(41-29)34-15-13-14-18-49-34)35-31(24-47-9)40-44(8)37(35)51-26(3)21-43(7)22-33(27)45(42-36)25(2)23-50-52(10,11)38(4,5)6/h16-17,19-20,25-26,34H,12-15,18,21-24H2,1-11H3/b17-16+/t25-,26-,34?/m0/s1
AJEYDTXLMQSQDC-WXKXFSJJSA-N
CCOC1=NN([C@@H](C)CO[Si](C)(C)C(C)(C)C)C2=C1\C=C\C1=NN(C3CCCCO3)C3=CN=C(C=C13)C1=C(O[C@@H](C)CN(C)C2)N(C)N=C1COC
C38H58N8O5Si
CCOC1=NN(C(C)CO[Si](C)(C)C(C)(C)C)C2=C1C=CC1=NN(C3CCCCO3)C3=CN=C(C=C13)C1=C(OC(C)CN(C)C2)N(C)N=C1COC
null
(8S,17E)-13-[(2S)-1-[(tert-butyldimethylsilyl)oxy]propan-2-yl]-15-ethoxy-3-(methoxymethyl)-5,8,10-trimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octaazapentacyclo[17.5.2.0²,⁶.0¹²,¹⁶.0²²,²⁶]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene
null
null
null
InChI=1S/C13H21N/c1-13(2,11-14-3)10-9-12-7-5-4-6-8-12/h10-11H,4-8H2,1-3H3
AJFCHFUIBJXTSH-UHFFFAOYSA-N
CN=CC(C)(C)C=C=C1CCCCC1
C13H21N
null
null
(4-cyclohexylidene-2,2-dimethylbut-3-en-1-ylidene)(methyl)amine
null
null
null
InChI=1S/C35H62N14O11S/c1-18(27(53)48-23(33(59)60)10-12-26(51)52)44-29(55)20(6-3-14-42-34(38)39)45-30(56)21(7-4-15-43-35(40)41)46-31(57)24-8-5-16-49(24)32(58)22(13-17-61-2)47-28(54)19(36)9-11-25(37)50/h18-24H,3-17,36H2,1-2H3,(H2,37,50)(H,44,55)(H,45,56)(H,46,57)(H,47,54)(H,48,53)(H,51,52)(H,59,60)(H4,38,39,42)(H4,40,41...
AJFDFMXNCNPGPE-LQDRYOBXSA-N
CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C35H62N14O11S
CSCCC(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]pentanedioic acid
null
null
null
InChI=1S/C22H18OS/c1-24-21-14-12-20(13-15-21)22(23)16-9-17-7-10-19(11-8-17)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+
AJFKQAGDCPTQAX-CXUHLZMHSA-N
CSC1=CC=C(C=C1)C(=O)\C=C\C1=CC=C(C=C1)C1=CC=CC=C1
C22H18OS
CSC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)C3=CC=CC=C3
(E)-1-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
(2E)-3-{[1,1'-biphenyl]-4-yl}-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
{"alternativeParents":["CHEMONTID:0003474","CHEMONTID:0000476","CHEMONTID:0000041","CHEMONTID:0002359","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0003863","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0003260","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002651","...
{"gb":1,"us":1}
null
InChI=1S/C41H74N12O10/c1-11-22(7)29(42)36(59)49-26(15-13-17-45-41(43)44)34(57)50-31(21(5)6)38(61)51-30(20(3)4)37(60)47-24(9)33(56)52-32(23(8)12-2)39(62)48-25(10)40(63)53-18-14-16-27(53)35(58)46-19-28(54)55/h20-27,29-32H,11-19,42H2,1-10H3,(H,46,58)(H,47,60)(H,48,62)(H,49,59)(H,50,57)(H,51,61)(H,52,56)(H,54,55)(H4,43,44,...
AJFKZCKZVZXGMI-KNUZIXSMSA-N
null
C41H74N12O10
null
null
2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-methylbutanamido]propanamido]-3-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}acetic acid
null
{"cn":2}
null
InChI=1S/C19H23N5O2/c1-5-6-16-15(11-17(25)26-4)18(14-9-7-13(2)8-10-14)24(22-16)19-21-20-12-23(19)3/h7-10,12H,5-6,11H2,1-4H3
AJFLSLQWURLFBP-UHFFFAOYSA-N
CCCC1=NN(C2=NN=CN2C)C(=C1CC(=O)OC)C1=CC=C(C)C=C1
C19H23N5O2
null
null
methyl 2-[1-(4-methyl-4H-1,2,4-triazol-3-yl)-5-(4-methylphenyl)-3-propyl-1H-pyrazol-4-yl]acetate
null
null
null
InChI=1S/C63H42O/c1-63(2)56-29-13-12-22-48(56)53-28-15-27-45(60(53)63)41-30-32-42(33-31-41)57-49-23-8-10-25-51(49)58(52-26-11-9-24-50(52)57)54-37-36-47(44-20-14-19-43(38-44)39-16-4-3-5-17-39)62-59(54)55-35-34-40-18-6-7-21-46(40)61(55)64-62/h3-38H,1-2H3/i3D,4D,5D,14D,16D,17D,19D,20D,38D
AJFSEBDSQWIVLL-QJXZEJKUSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C([2H])C([2H])=C([2H])C(=C1[2H])C1=C2OC3=C4C=CC=CC4=CC=C3C2=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=C3C(=CC=C2)C2=CC=CC=C2C3(C)C)C2=C1C=CC=C2
C63H42O
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C([2H])C([2H])=C([2H])C(=C1[2H])C1=C2OC3=C4C=CC=CC4=CC=C3C2=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=C3C(=CC=C2)C2=CC=CC=C2C3(C)C)C2=C1C=CC=C2
null
15-[(2,2',3',4,4',5,5',6,6'-²H₉)-[1,1'-biphenyl]-3-yl]-12-{10-[4-(9,9-dimethyl-9H-fluoren-1-yl)phenyl]anthracen-9-yl}-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C35H38O4/c1-23(2)34(36)38-32-19-16-29(17-20-32)28-12-8-26(9-13-28)6-7-27-10-14-30(15-11-27)31-18-21-33(25(5)22-31)39-35(37)24(3)4/h8-9,12-13,16-22,27,30H,1,3,6-7,10-11,14-15H2,2,4-5H3
AJFVTBPRMLPXHX-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C2CCC(CC2)CCC3=CC=C(C=C3)C4=CC=C(C=C4)OC(=O)C(=C)C)OC(=O)C(=C)C
C35H38O4
CC1=C(C=CC(=C1)C2CCC(CC2)CCC3=CC=C(C=C3)C4=CC=C(C=C4)OC(=O)C(=C)C)OC(=O)C(=C)C
[4-[4-[2-[4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
4'-[2-(4-{3-methyl-4-[(2-methylprop-2-enoyl)oxy]phenyl}cyclohexyl)ethyl]-[1,1'-biphenyl]-4-yl 2-methylprop-2-enoate
null
null
null
InChI=1S/C22H24F3NS2/c1-4-8-15(2)16(3)28-21(26-19-11-6-5-9-17(19)23)13-14-27-20-12-7-10-18(24)22(20)25/h5-7,9-16H,4,8H2,1-3H3/b14-13+,26-21?
AJFXNPKXSPTHPV-JCZOCKTBSA-N
CCCC(C)C(C)SC(\C=C\SC1=C(F)C(F)=CC=C1)=NC1=C(F)C=CC=C1
C22H24F3NS2
null
null
(2E)-3-[(2,3-difluorophenyl)sulfanyl]-N-(2-fluorophenyl)-1-[(3-methylhexan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C49H77N13O15/c1-8-23(5)38(47(74)55-30(14-15-35(51)65)42(69)62-40(25(7)64)49(76)77)61-46(73)34(21-63)59-48(75)39(24(6)9-2)60-45(72)31(16-22(3)4)57-44(71)33(19-37(53)67)58-43(70)32(18-36(52)66)56-41(68)28(50)17-26-20-54-29-13-11-10-12-27(26)29/h10-13,20,22-25,28,30-34,38-40,54,63-64H,8-9,14-19,21,50H2,1-7H3,(H2,...
AJGBEEFPYSQWLQ-DWHFJVMMSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C49H77N13O15
null
null
(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C24H26N2O3S/c1-7-12-26-22(27)21(17(14-25-26)29-23(28)24(4,5)6)20-16-11-10-15(8-2)13-19(16)30-18(20)9-3/h2,10-11,13-14H,7,9,12H2,1,3-6H3
AJGDHGRBBYAPBH-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)C(C)(C)C)=C(C2=C(CC)SC3=CC(=CC=C23)C#C)C1=O
C24H26N2O3S
null
null
5-(2-ethyl-6-ethynyl-1-benzothiophen-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C24H22Cl3N5O/c1-32-24(33)22(23(31-32)13-8-9-13)20(30-29)11-16(21-18(26)6-3-7-19(21)27)17(12-28)14-4-2-5-15(25)10-14/h2-7,10,13,16-17,33H,8-9,11,29H2,1H3
AJGDOXLUQLBZBZ-UHFFFAOYSA-N
CN1N=C(C2CC2)C(C(CC(C(C#N)C2=CC(Cl)=CC=C2)C2=C(Cl)C=CC=C2Cl)=NN)=C1O
C24H22Cl3N5O
null
null
2-(3-chlorophenyl)-5-(3-cyclopropyl-5-hydroxy-1-methyl-1H-pyrazol-4-yl)-3-(2,6-dichlorophenyl)-5-hydrazinylidenepentanenitrile
null
null
null
InChI=1S/C16H12FNO2/c1-20-12-6-7-13-14(9-18-15(13)8-12)16(19)10-2-4-11(17)5-3-10/h2-9,18H,1H3
AJGDQNWHMGPUCP-UHFFFAOYSA-N
COC1=CC2=C(C=C1)C(=CN2)C(=O)C3=CC=C(C=C3)F
C16H12FNO2
COC1=CC2=C(C=C1)C(=CN2)C(=O)C3=CC=C(C=C3)F
(4-fluorophenyl)-(6-methoxy-1H-indol-3-yl)methanone
3-(4-fluorobenzoyl)-6-methoxy-1H-indole
null
null
null
InChI=1S/C42H63NO16Si/c1-11-12-13-14-15-18-21-51-40-32(43-38(49)28-19-16-17-20-29(28)39(43)50)33(48)34(31(57-40)23-53-60(9,10)42(6,7)8)59-41-37(56-27(5)47)36(55-26(4)46)35(54-25(3)45)30(58-41)22-52-24(2)44/h16-17,19-20,30-37,40-41,48H,11-15,18,21-23H2,1-10H3/t30-,31-,32-,33-,34-,35+,36+,37-,40-,41+/m1/s1
AJGHFZXLINNJLT-VHJPBCMFSA-N
CCCCCCCCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O)[C@H]1N1C(=O)C2=CC=CC=C2C1=O
C42H63NO16Si
null
null
[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-hydroxy-6-(octyloxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C43H22N6O13S3/c44-47-31-19-37(24-12-4-7-15-27(24)41(31)51)63(54,55)60-34-22-36(62-65(58,59)39-21-33(49-46)43(53)29-17-9-6-14-26(29)39)35(18-30(34)40(50)23-10-2-1-3-11-23)61-64(56,57)38-20-32(48-45)42(52)28-16-8-5-13-25(28)38/h1-22H
AJGIXIKDHIUATN-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2OS(=O)(=O)C3=CC(=C(C4=CC=CC=C43)[O-])[N+]#N)OS(=O)(=O)C5=CC(=C(C6=CC=CC=C65)[O-])[N+]#N)OS(=O)(=O)C7=CC(=C(C8=CC=CC=C87)[O-])[N+]#N
C43H22N6O13S3
C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2OS(=O)(=O)C3=CC(=C(C4=CC=CC=C43)[O-])[N+]#N)OS(=O)(=O)C5=CC(=C(C6=CC=CC=C65)[O-])[N+]#N)OS(=O)(=O)C7=CC(=C(C8=CC=CC=C87)[O-])[N+]#N
4-[2-benzoyl-4,5-bis[(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxy]phenoxy]sulfonyl-2-diazonionaphthalen-1-olate
4-{[2-benzoyl-4,5-bis({[3-(diazyn-1-ium-1-yl)-4-oxidonaphthalen-1-yl]sulfonyl}oxy)phenoxy]sulfonyl}-2-(diazyn-1-ium-1-yl)naphthalen-1-olate
null
null
null
InChI=1S/C19H15ClF5N5O4S/c1-3-35(32,33)17-15(26-12-6-4-10(20)8-29(12)17)30-16(31)11-5-7-13(27-14(11)28(30)2)34-9-18(21,22)19(23,24)25/h4-8H,3,9H2,1-2H3
AJGSCFZPVMRLHA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N1N(C)C2=NC(OCC(F)(F)C(F)(F)F)=CC=C2C1=O
C19H15ClF5N5O4S
null
null
2-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
null
null
null
InChI=1S/C26H25ClF2N4O3/c1-14(2)17-5-4-6-21(33-26(34)32(3)30-31-33)19(17)13-35-22-10-9-16(11-18(22)25(28)29)23-12-20(27)24(36-23)15-7-8-15/h4-6,9-12,14-15,25H,7-8,13H2,1-3H3
AJGVORPXOWLIKT-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=CC(Cl)=C(O1)C1CC1)C(F)F
C26H25ClF2N4O3
null
null
1-(2-{[4-(4-chloro-5-cyclopropylfuran-2-yl)-2-(difluoromethyl)phenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H35NO5/c1-5-6-7-8-9-10-11-19-12-14-20(15-13-19)16-17-23(21(26)28-3,22(27)29-4)24-18(2)25/h12-15H,5-11,16-17H2,1-4H3,(H,24,25)
AJGXUDCFOHQZGU-UHFFFAOYSA-N
CCCCCCCCC1=CC=C(CCC(NC(C)=O)(C(=O)OC)C(=O)OC)C=C1
C23H35NO5
null
null
1,3-dimethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate
null
null
null
InChI=1S/C12H12N4S2/c1-15-12(17)16-9(8-5-3-2-4-6-8)7-18-10(13)11(16)14-15/h2-7,10H,13H2,1H3
AJHAHVVUZZPHSV-UHFFFAOYSA-N
CN1N=C2C(N)SC=C(N2C1=S)C1=CC=CC=C1
C12H12N4S2
null
null
8-amino-2-methyl-5-phenyl-2H,3H,8H-[1,2,4]triazolo[3,4-c][1,4]thiazine-3-thione
null
null
null
InChI=1S/C3H2F3/c1-2-3(4,5)6/h1-2H
AJHAIFGYJJDADZ-UHFFFAOYSA-N
[CH]=CC(F)(F)F
C3H2F3
[CH]=CC(F)(F)F
null
3,3,3-trifluoroprop-1-en-1-yl
{"alternativeParents":["CHEMONTID:0004522","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001517","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Hydrofluorocarbon","Hydrocarbon derivative","Organofluoride","Alkyl halide","Alk...
null
null
InChI=1S/C19H14F4N4O2S/c1-30-18-16(25-14-5-2-10(6-13(20)21)8-27(14)18)15-17(28)26-9-12(29-19(22)23)4-3-11(26)7-24-15/h2-5,7-9,13,19H,6H2,1H3
AJHDARSGARLBNN-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(CC(F)F)=CN12)C1=NC=C2C=CC(OC(F)F)=CN2C1=O
C19H14F4N4O2S
null
null
3-[6-(2,2-difluoroethyl)-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-7-(difluoromethoxy)-4H-pyrido[1,2-a]pyrazin-4-one
null
null
null
InChI=1S/C19H18F6N4O2/c20-18(21,22)16(19(23,24)25)31-17(30)29-9-7-28(8-10-29)15(13-3-1-5-26-11-13)14-4-2-6-27-12-14/h1-6,11-12,15-16H,7-10H2
AJHFORZUQMIBMQ-UHFFFAOYSA-N
FC(F)(F)C(OC(=O)N1CCN(CC1)C(C1=CN=CC=C1)C1=CN=CC=C1)C(F)(F)F
C19H18F6N4O2
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(pyridin-3-yl)methyl]piperazine-1-carboxylate
{"intermediateNodes":["CHEMONTID:0002315"],"alternativeParents":["CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents"...
{"jp":1,"wo":1,"cn":1,"us":4}
null
InChI=1S/C16H15N3O2/c1-11-6-7-17-12(8-11)10-19-15-5-3-2-4-13(15)14(18-19)9-16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
AJHGQGCKMGZVAL-UHFFFAOYSA-N
CC1=CC(=NC=C1)CN2C3=CC=CC=C3C(=N2)CC(=O)O
C16H15N3O2
CC1=CC(=NC=C1)CN2C3=CC=CC=C3C(=N2)CC(=O)O
2-[1-[(4-methylpyridin-2-yl)methyl]indazol-3-yl]acetic acid
2-{1-[(4-methylpyridin-2-yl)methyl]-1H-indazol-3-yl}acetic acid
{"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0002448","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000080","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":2,"wo":1}
null
InChI=1S/C22H20F3N7O3/c1-4-34-19-11-9-16(27-28-19)14-8-10-18(26-20(14)22(23,24)25)35-12-15-13(2)6-5-7-17(15)32-21(33)31(3)29-30-32/h5-11H,4,12H2,1-3H3
AJHOBZCWPAZZPS-UHFFFAOYSA-N
CCOC1=CC=C(N=N1)C1=CC=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)N=C1C(F)(F)F
C22H20F3N7O3
null
null
1-[2-({[5-(6-ethoxypyridazin-3-yl)-6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H15Cl3N4O2S2/c1-26-20(28)27(25-24-26)16-5-3-4-14(21)13(16)10-29-17-7-6-11(8-15(17)22)12-9-18(30-2)31-19(12)23/h3-9H,10H2,1-2H3
AJHPIYPUXXJDRL-UHFFFAOYSA-N
CSC1=CC(=C(Cl)S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C20H15Cl3N4O2S2
null
null
1-[3-chloro-2-({2-chloro-4-[2-chloro-5-(methylsulfanyl)thiophen-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H19NO3S/c1-3-10-13(11-4-2)17(14,15)16-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
AJHROZVEVRMBRA-UHFFFAOYSA-N
CCCN(CCC)S(=O)(=O)OC1=CC=CC=C1
C12H19NO3S
CCCN(CCC)S(=O)(=O)OC1=CC=CC=C1
phenyl N,N-dipropylsulfamate
phenyl N,N-dipropylsulfamate
null
null
null