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chemical-structure

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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/C25H20N2O/c1-2-7-16(6-1)17-12-13-22(26-14-17)20-10-5-11-21-23-19-9-4-3-8-18(19)15-27-25(23)28-24(20)21/h3-5,8-16H,1-2,6-7H2
ARYUIYIACLNVKU-UHFFFAOYSA-N
C1CCC(C1)C1=CC=C(N=C1)C1=C2OC3=C(C2=CC=C1)C1=CC=CC=C1C=N3
C25H20N2O
null
null
13-(5-cyclopentylpyridin-2-yl)-11-oxa-9-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaene
null
null
null
InChI=1S/C33H38N8O3/c1-32(2)27(43)24-10-9-23(17-22(24)19-40(32)3)35-31-34-18-25(28(38-31)36-26(20-42)21-7-5-4-6-8-21)29-37-30(44-39-29)33-11-14-41(15-12-33)16-13-33/h4-10,17-18,26,42H,11-16,19-20H2,1-3H3,(H2,34,35,36,38)/t26-/m1/s1
ARYVQLMTTOKWKU-AREMUKBSSA-N
CN1CC2=CC(NC3=NC=C(C4=NOC(=N4)C45CCN(CC4)CC5)C(N[C@H](CO)C4=CC=CC=C4)=N3)=CC=C2C(=O)C1(C)C
C33H38N8O3
null
null
7-{[5-(5-{1-azabicyclo[2.2.2]octan-4-yl}-1,2,4-oxadiazol-3-yl)-4-{[(1S)-2-hydroxy-1-phenylethyl]amino}pyrimidin-2-yl]amino}-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-4-one
null
null
null
InChI=1S/C26H32F3NS2/c1-6-18(3)14-23(7-2)32-25(11-12-31-24-15-19(4)13-20(5)16-24)30-22-10-8-9-21(17-22)26(27,28)29/h8-13,15-18,23H,6-7,14H2,1-5H3/b12-11+,30-25?
ARYXQGGGEYAYBJ-ZXSHIMKKSA-N
CCC(C)CC(CC)SC(\C=C\SC1=CC(C)=CC(C)=C1)=NC1=CC(=CC=C1)C(F)(F)F
C26H32F3NS2
null
null
(2E)-3-[(3,5-dimethylphenyl)sulfanyl]-1-[(5-methylheptan-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H14ClF2NO6S/c1-6-2-9(20)13(10(21)3-6)14(22)7-4-8(16)11(25-15(17)18)5-12(7)26(19,23)24/h4-6,15,20H,2-3H2,1H3,(H2,19,23,24)
ARYZLTODEPYGAZ-UHFFFAOYSA-N
CC1CC(O)=C(C(=O)C2=C(C=C(OC(F)F)C(Cl)=C2)[S](N)(=O)=O)C(=O)C1
C15H14ClF2NO6S
null
null
4-chloro-5-(difluoromethoxy)-2-(2-hydroxy-4-methyl-6-oxocyclohex-1-ene-1-carbonyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C21H19NO3/c1-24-19-14-8-13-18(20(19)15-9-4-3-5-10-15)22-17-12-7-6-11-16(17)21(23)25-2/h3-14,22H,1-2H3
ARZCZDWDVIBSBH-UHFFFAOYSA-N
COC(=O)C1=C(NC2=C(C(OC)=CC=C2)C2=CC=CC=C2)C=CC=C1
C21H19NO3
null
null
methyl 2-({6-methoxy-[1,1'-biphenyl]-2-yl}amino)benzoate
null
null
null
InChI=1S/C28H34N2O/c1-21(20-22-16-18-24(19-17-22)28(2,3)4)30(29(5)6)27(31)26-15-11-10-14-25(26)23-12-8-7-9-13-23/h7-19,21H,20H2,1-6H3
ARZDZQWNPBRHQW-UHFFFAOYSA-N
CC(CC1=CC=C(C=C1)C(C)(C)C)N(N(C)C)C(=O)C1=C(C=CC=C1)C1=CC=CC=C1
C28H34N2O
null
null
N-[1-(4-tert-butylphenyl)propan-2-yl]-N',N'-dimethyl-[1,1'-biphenyl]-2-carbohydrazide
null
null
null
InChI=1S/C13H17NO2.ClH/c1-14(2)8-7-11(15)13-9-10-5-3-4-6-12(10)16-13;/h3-6,9,11,15H,7-8H2,1-2H3;1H
ARZIBPRKKMXEDZ-UHFFFAOYSA-N
Cl.CN(C)CCC(O)C1=CC2=CC=CC=C2O1
C13H18ClNO2
null
null
1-(1-benzofuran-2-yl)-3-(dimethylamino)propan-1-ol hydrochloride
null
null
null
InChI=1S/C20H27N3O3/c1-19(7-2-8-19)9-10-20(13-3-4-13)11-21-18(23-24)22-14-5-6-15-17(16(14)20)26-12-25-15/h5-6,13,24H,2-4,7-12H2,1H3,(H2,21,22,23)/t20-/m1/s1
ARZISHWAAJYFNR-HXUWFJFHSA-N
CC1(CC[C@@]2(CNC(NC3=C2C2=C(OCO2)C=C3)=NO)C2CC2)CCC1
C20H27N3O3
null
null
N-[(14R)-14-cyclopropyl-14-[2-(1-methylcyclobutyl)ethyl]-3,5-dioxa-10,12-diazatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),7-trien-11-ylidene]hydroxylamine
null
null
null
InChI=1S/C20H15Cl2NOS2/c1-11-20(25-2)19(18(24)10-26-11)15-7-14(16(21)8-17(15)22)13-5-3-4-12(6-13)9-23/h3-8,11H,10H2,1-2H3
ARZJGFOHKCTMRB-UHFFFAOYSA-N
CSC1=C(C(=O)CSC1C)C1=CC(=C(Cl)C=C1Cl)C1=CC(=CC=C1)C#N
C20H15Cl2NOS2
null
null
2',4'-dichloro-5'-[6-methyl-5-(methylsulfanyl)-3-oxo-3,6-dihydro-2H-thiopyran-4-yl]-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C46H28S/c1-2-13-30(14-3-1)43-35-18-6-8-20-37(35)45(38-21-9-7-19-36(38)43)40-23-11-16-31-25-27-41-46(44(31)40)39-26-24-32(28-42(39)47-41)34-22-10-15-29-12-4-5-17-33(29)34/h1-28H
ARZKBCIEANNRHW-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=C1C=CC1=CC=CC(=C21)C1=C2C=CC=CC2=C(C2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
C46H28S
null
null
14-(naphthalen-1-yl)-3-(10-phenylanthracen-9-yl)-11-thiatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaene
null
null
null
InChI=1S/C43H68N12O11S/c1-23(2)19-29(37(60)48-24(3)34(57)52-30(21-56)38(61)49-25(4)40(63)55-18-10-15-33(55)42(65)66)51-36(59)28(13-8-16-47-43(45)46)50-39(62)32-14-9-17-54(32)41(64)31(22-67)53-35(58)27(44)20-26-11-6-5-7-12-26/h5-7,11-12,23-25,27-33,56,67H,8-10,13-22,44H2,1-4H3,(H,48,60)(H,49,61)(H,50,62)(H,51,59)(H,52,5...
ARZNPKKGKWLUAM-ZSMJZHGMSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
C43H68N12O11S
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-amino-3-phenylpropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]propanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C38H62N10O12/c1-20(40)30(51)44-24(14-15-29(49)50)33(54)41-21(2)31(52)43-23(4)35(56)47-18-8-12-27(47)37(58)48-19-9-13-28(48)36(57)46-17-7-11-26(46)34(55)42-22(3)32(53)45-25(38(59)60)10-5-6-16-39/h20-28H,5-19,39-40H2,1-4H3,(H,41,54)(H,42,55)(H,43,52)(H,44,51)(H,45,53)(H,49,50)(H,59,60)/t20-,21-,22-,23-,24-,25-,2...
ARZOMESDBZBJPH-SMNCUOCCSA-N
C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C38H62N10O12
null
null
(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-carboxybutanamido]propanamido]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]hexanoic acid
null
null
null
InChI=1S/C13H13ClN2O3/c1-3-15-13(19)16-10-5-4-8(14)6-9(10)11(7(2)17)12(16)18/h4-6,11H,3H2,1-2H3,(H,15,19)
ARZPQRWQVWRPGO-UHFFFAOYSA-N
CCNC(=O)N1C(=O)C(C(C)=O)C2=CC(Cl)=CC=C12
C13H13ClN2O3
CCNC(=O)N1C(=O)C(C(C)=O)C2=CC(Cl)=CC=C12
3-acetyl-5-chloro-N-ethyl-2-oxo-3H-indole-1-carboxamide
3-acetyl-5-chloro-N-ethyl-2-oxo-2,3-dihydro-1H-indole-1-carboxamide
null
null
null
InChI=1S/C27H45N9O11/c1-12(2)5-16(24(43)36-21(14(4)39)27(46)47)32-20(40)8-30-23(42)17(6-15-7-29-11-31-15)33-25(44)19(10-38)35-26(45)18(9-37)34-22(41)13(3)28/h7,11-14,16-19,21,37-39H,5-6,8-10,28H2,1-4H3,(H,29,31)(H,30,42)(H,32,40)(H,33,44)(H,34,41)(H,35,45)(H,36,43)(H,46,47)/t13-,14+,16-,17-,18-,19-,21-/m0/s1
ARZQXZOEMCKGBC-JBYITXMASA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C27H45N9O11
null
null
(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-4-methylpentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C18H19BrFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3
ARZUMHIABDHPTN-UHFFFAOYSA-N
CC(=O)C1=C(O)C(=O)N(C1C1CCCCC1)C1=C(F)C=C(Br)C=C1
C18H19BrFNO3
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1C1CCCCC1
3-acetyl-1-(4-bromo-2-fluorophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one
4-acetyl-1-(4-bromo-2-fluorophenyl)-5-cyclohexyl-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
null
{"in":1,"us":1}
null
InChI=1S/C33H40N4O6/c1-6-8-22-15-34-33(35-16-22)37(21(4)7-2)28(38)18-36-17-25(24-13-26(41-5)31-27(14-24)42-19-43-31)29(32(39)40)30(36)23-11-9-20(3)10-12-23/h9-16,21,25,29-30H,6-8,17-19H2,1-5H3,(H,39,40)/t21?,25-,29-,30+/m1/s1
ARZWXIRJPATXAA-OTZXYKACSA-N
CCCC1=CN=C(N=C1)N(C(C)CC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C)C=C1)C(O)=O)C1=CC(OC)=C2OCOC2=C1
C33H40N4O6
null
null
(2R,3R,4S)-1-{[(butan-2-yl)(5-propylpyrimidin-2-yl)carbamoyl]methyl}-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C46H69N13O13/c1-5-24(4)38(58-36(64)22-47)44(70)54-29(7-6-18-52-46(50)51)39(65)55-31(19-25-8-12-27(60)13-9-25)41(67)53-30(16-17-34(48)62)40(66)56-32(20-26-10-14-28(61)15-11-26)42(68)57-33(21-35(49)63)43(69)59-37(23(2)3)45(71)72/h8-15,23-24,29-33,37-38,60-61H,5-7,16-22,47H2,1-4H3,(H2,48,62)(H2,49,63)(H,53,67)(H,...
ARZXEKRTIIPLQZ-GAKFNABXSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C46H69N13O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C18H19N5O3/c1-11(2)10-22(12(3)24)16-20-17(25)23(18(26)21-16)14-6-7-15-13(9-14)5-4-8-19-15/h4-9,11H,10H2,1-3H3,(H,20,21,25,26)
ARZZCNYOAWLZLM-UHFFFAOYSA-N
CC(C)CN(C(C)=O)C1=NC(=O)N(C(=O)N1)C1=CC2=C(C=C1)N=CC=C2
C18H19N5O3
null
null
N-[4,6-dioxo-5-(quinolin-6-yl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-N-(2-methylpropyl)acetamide
null
null
null
InChI=1S/C52H78N16O9/c53-36(13-6-24-61-50(54)55)44(71)65-37(14-7-25-62-51(56)57)45(72)60-23-5-9-31-17-19-32(20-18-31)21-22-43(70)64-39(30-69)47(74)67-29-35-12-2-1-10-33(35)27-42(67)48(75)68-40-16-4-3-11-34(40)28-41(68)46(73)66-38(49(76)77)15-8-26-63-52(58)59/h1-2,10,12,17-22,34,36-42,69H,3-9,11,13-16,23-30,53H2,(H,60,7...
ASAARXQXWKNKOQ-KKGYMXDLSA-N
[H][C@]12C[C@H](N(C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)C=CC3=CC=C(CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C=C3)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C52H78N16O9
null
null
(2S)-2-{[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[3-(4-{3-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propyl}phenyl)prop-2-enamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-octahydro-1H-indol-2-yl]formamido}-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C17H18F2N2O/c1-16(2)10-6-7-17(16,3)14-13(10)15(22)21(20-14)12-5-4-9(18)8-11(12)19/h4-5,8,10,20H,6-7H2,1-3H3/t10-,17+/m0/s1
ASAMVMVSEGFGFY-DYZYQPBXSA-N
C[C@]12CC[C@H](C1(C)C)C3=C2NN(C3=O)C4=C(C=C(C=C4)F)F
C17H18F2N2O
CC1(C2CCC1(C3=C2C(=O)N(N3)C4=C(C=C(C=C4)F)F)C)C
(1S,7R)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
(1S,7R)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.0²,⁶]dec-2(6)-en-5-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0000205","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenylpyrazole",...
{"wo":1,"ep":2,"us":2}
null
InChI=1S/2C31H37N2.C16H11N2.Ir/c2*1-18(2)26-28-31(20(5)6)17-11-10-16-30(31,19(3)4)24-15-14-21(7)25-22-12-8-9-13-23(22)29(32-26)33(28)27(24)25;1-11-10-17-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(11)18;/h2*8-9,12,14-15,18-20H,10-11,16-17H2,1-7H3;2-8,10H,1H3;/q3*-1;+3
ASANVTIUMTVTRP-UHFFFAOYSA-N
C12=[N]3[Ir+3]45([C-]6=CC=CC7=C6N6[N]4=CC(C)=C6C4=CC=CC=C74)([C-]4=CC=CC(=C14)C1=C(C)C=CC4=C1N2C(C1(C4(CCCC1)C(C)C)C(C)C)=C3C(C)C)[C-]1=CC=CC2=C1C1=[N]5C(=C3C4(C(C5=C(C2=C(C)C=C5)N13)(CCCC4)C(C)C)C(C)C)C(C)C
C78H85IrN6
null
null
null
null
null
null
InChI=1S/C24H26N4O3S/c1-17-5-8-23(26-14-17)20-11-21(24(29)27-16-19-7-6-18(2)25-15-19)13-22(12-20)32(30,31)28-9-3-4-10-28/h5-8,11-15H,3-4,9-10,16H2,1-2H3,(H,27,29)
ASARWNDWDYXQBQ-UHFFFAOYSA-N
CC1=CN=C(C=C1)C2=CC(=CC(=C2)S(=O)(=O)N3CCCC3)C(=O)NCC4=CN=C(C=C4)C
C24H26N4O3S
CC1=CN=C(C=C1)C2=CC(=CC(=C2)S(=O)(=O)N3CCCC3)C(=O)NCC4=CN=C(C=C4)C
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
3-(5-methylpyridin-2-yl)-N-[(6-methylpyridin-3-yl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0004152","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:000...
{"jp":4,"wo":2,"ep":2,"ca":1,"us":3}
null
InChI=1S/C15H12F3NO2/c1-21-15(20)9-5-6-10(12(17)7-9)8-19-13-4-2-3-11(16)14(13)18/h2-7,19H,8H2,1H3
ASASJUHFLOKCNY-UHFFFAOYSA-N
COC(=O)C1=CC(=C(C=C1)CNC2=C(C(=CC=C2)F)F)F
C15H12F3NO2
COC(=O)C1=CC(=C(C=C1)CNC2=C(C(=CC=C2)F)F)F
methyl 4-[(2,3-difluoroanilino)methyl]-3-fluorobenzoate
methyl 4-{[(2,3-difluorophenyl)amino]methyl}-3-fluorobenzoate
null
null
null
InChI=1S/C16H16N2O2.C10H8N2.4CN.Cr.Mn/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2;;/h1-8,11-12,19-20H,9-10H2;1-8H;;;;;;/q;;4*-1;2*+3/p-2
ASAVDNZQDNQKEQ-UHFFFAOYSA-L
N#[C-][Cr+3]1([C-]#N)([C-]#N)([C-]#N)[N]2=CC=CC=C2C2=CC=CC=[N]12.C1C[N]2=CC3=CC=CC=C3[O-][Mn+3]22[O-]C3=CC=CC=C3C=[N]12 |c:11,13,18,29,31,40,42,t:9,16,20,25,27,38,45,(.92,11.47,;2.46,11.53,;4,11.6,;3.07,10.37,;2.14,9.14,;4.35,10.1,;4.7,8.6,;5.38,10.91,;6.76,10.23,;2.97,12.74,;1.43,12.74,;.66,14.07,;1.43,15.41,;2.97,15....
C30H22CrMnN8O2
null
null
null
null
null
null
InChI=1S/C21H19ClF4N6O2/c1-12(33)27-7-8-28-18-10-13(9-17(22)32-18)16-5-6-29-20(31-16)30-14-3-2-4-15(11-14)34-21(25,26)19(23)24/h2-6,9-11,19H,7-8H2,1H3,(H,27,33)(H,28,32)(H,29,30,31)
ASAVQCSZNHDQEB-UHFFFAOYSA-N
CC(=O)NCCNC1=CC(=CC(Cl)=N1)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1
C21H19ClF4N6O2
null
null
N-(2-{[6-chloro-4-(2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}ethyl)acetamide
null
null
null
InChI=1S/C26H38N2O2.ClH/c1-3-16-27(17-4-2)18-11-21-30-26(29)25(28-19-8-5-9-20-28)24-15-10-13-22-12-6-7-14-23(22)24;/h6-7,10,12-15,25H,3-5,8-9,11,16-21H2,1-2H3;1H
ASAWOBXTNZLIGF-UHFFFAOYSA-N
Cl.CCCN(CCC)CCCOC(=O)C(N1CCCCC1)C1=CC=CC2=C1C=CC=C2
C26H39ClN2O2
null
null
3-(dipropylamino)propyl 2-(naphthalen-1-yl)-2-(piperidin-1-yl)acetate hydrochloride
null
null
null
InChI=1S/C19H19N3O2/c1-20-19(23)15(12-24-3)14-8-6-7-13-11-17(22(2)18(13)14)16-9-4-5-10-21-16/h4-12H,1-3H3,(H,20,23)/b15-12-
ASBFJZVQAWCXEJ-QINSGFPZSA-N
CNC(=O)C(=C/OC)\C1=C2N(C)C(=CC2=CC=C1)C1=CC=CC=N1
C19H19N3O2
null
null
(2Z)-3-methoxy-N-methyl-2-[1-methyl-2-(pyridin-2-yl)-1H-indol-7-yl]prop-2-enamide
null
null
null
InChI=1S/C24H17ClFN5O4/c25-15-5-9-17(10-6-15)27-19-3-1-2-4-20(19)29-22-13-21(28-18-11-7-16(26)8-12-18)23(30(32)33)14-24(22)31(34)35/h1-14,27-29H
ASBHRLHVYNGTRD-UHFFFAOYSA-N
FC1=CC=C(NC2=CC(NC3=C(NC4=CC=C(Cl)C=C4)C=CC=C3)=C(C=C2[N](=O)=O)[N](=O)=O)C=C1
C24H17ClFN5O4
null
null
N1-{2-[(4-chlorophenyl)amino]phenyl}-N3-(4-fluorophenyl)-4,6-dinitrobenzene-1,3-diamine
null
null
null
InChI=1S/C41H60N2O6S/c1-24(2)32-27(44)21-41(43-35(48)42-23-25-11-10-20-50-25)19-18-39(8)26(33(32)41)12-13-29-38(7)16-15-30(49-31(45)22-36(3,4)34(46)47)37(5,6)28(38)14-17-40(29,39)9/h10-11,20,24,26,28-30H,12-19,21-23H2,1-9H3,(H,46,47)(H2,42,43,48)/t26-,28+,29-,30+,38+,39-,40-,41-/m1/s1
ASBIXNJRGACOLC-YWTJJLRASA-N
[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC(=O)C(C(C)C)=C21)NC(=O)NCC1=CC=CS1
C41H60N2O6S
CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)NC(=O)NCC6=CC=CS6)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(thiophen-2-ylmethylcarbamoylamino)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
4-{[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-(propan-2-yl)-3a-({[(thiophen-2-yl)methyl]carbamoyl}amino)-2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13H,13aH-cyclopenta[a]chrysen-9-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid
null
null
null
InChI=1S/C19H15ClF3NO2/c1-11(25)26-7-6-15(19-17(22)8-14(21)9-18(19)23)16(10-24)12-2-4-13(20)5-3-12/h2-5,8-9,15-16H,6-7H2,1H3/t15-,16-/m0/s1
ASBQWIDPMFWWKO-MNSHXRSISA-N
CC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(Cl)C=C1)C1=C(F)C=C(F)C=C1F
C19H15ClF3NO2
null
null
(3S,4R)-4-(4-chlorophenyl)-4-cyano-3-(2,4,6-trifluorophenyl)butyl acetate
null
null
null
InChI=1S/C21H18FIN4O3/c1-12-9-14(20-13(2)29-11-16(20)22)7-8-19(12)30-10-15-17(23)5-4-6-18(15)27-21(28)26(3)24-25-27/h4-9,11H,10H2,1-3H3
ASBUEAGYPOIATB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(C)OC=C2F)C(I)=CC=C1
C21H18FIN4O3
null
null
1-(2-{[4-(4-fluoro-2-methylfuran-3-yl)-2-methylphenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C60H36N4/c1-5-17-35(18-6-1)49-43-29-30-44(61-43)50(36-19-7-2-8-20-36)46-32-34-48(63-46)54-40-26-14-16-28-42(40)56-52(38-23-11-4-12-24-38)51(37-21-9-3-10-22-37)55-41-27-15-13-25-39(41)53(47-33-31-45(49)62-47)59-57(55)58(56)60(54)64-59/h1-34,61,64H/b49-43?,49-45-,50-44?,50-46-,53-47?,54-48?
ASBWDNVDNXSENO-FSBNQQKMSA-N
N1C2=CC=C1\C(=C1\C=CC(=N1)C1=C3NC4=C(C5=N\C(C=C5)=C2\C2=CC=CC=C2)C2=CC=CC=C2C2=C(C5=CC=CC=C5)C(C5=CC=CC=C5)=C(C3=C42)C2=CC=CC=C12)C1=CC=CC=C1
C60H36N4
null
null
13,18,36,37-tetraphenyl-33,38,39,40-tetraazadecacyclo[28.5.2.1⁹,¹².1¹⁴,¹⁷.1¹⁹,²².0²,⁷.0⁸,³⁴.0²³,³².0²⁴,²⁹.0³¹,³⁵]tetraconta-1(36),2,4,6,8(34),9(40),10,12,14,16,18,20,22(38),23(32),24,26,28,30(37),31(35)-nonadecaene
null
null
null
InChI=1S/C19H15ClN2O4/c20-13-6-4-11(5-7-13)18(24)22-16(19(25)26)10-12-2-1-3-15-14(12)8-9-17(23)21-15/h1-9,16H,10H2,(H,21,23)(H,22,24)(H,25,26)
ASCJKYRGNFEBMB-UHFFFAOYSA-N
OC(=O)C(CC1=C2C=CC(=O)NC2=CC=C1)NC(=O)C1=CC=C(Cl)C=C1
C19H15ClN2O4
null
null
2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-5-yl)propanoic acid
null
null
null
InChI=1S/C23H23ClN4O2S/c1-13(2)31-23(29)21(16-9-7-6-8-10-16)30-22-17(24)11-14(3)19(26-22)20-15(4)18(12-25)28(5)27-20/h6-11,13,21H,1-5H3
ASCRNFITCRKICB-UHFFFAOYSA-N
CC(C)SC(=O)C(OC1=NC(C2=NN(C)C(C#N)=C2C)=C(C)C=C1Cl)C1=CC=CC=C1
C23H23ClN4O2S
null
null
3-{5-chloro-3-methyl-6-[2-oxo-1-phenyl-2-(propan-2-ylsulfanyl)ethoxy]pyridin-2-yl}-1,4-dimethyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C32H42N4O4S.C2HF3O2/c1-31(2,3)16-22-14-24-26(17-32(10-5-11-32)40-29(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-6-8-23(9-7-21)30-33-12-13-41-30;3-2(4,5)1(6)7/h6-9,12-14,18,25-27,34,37H,5,10-11,15-17,19-20H2,1-4H3,(H,36,38);(H,6,7)/t25-,26-,27+;/m0./s1
ASDATKRVUYCFDP-XOOUMMMVSA-N
OC(=O)C(F)(F)F.COCC(=O)N[C@@H](CC1=CC=C(C=C1)C1=NC=CS1)[C@H](O)CN[C@H]1CC2(CCC2)OC2=NC=C(CC(C)(C)C)C=C12
C34H43F3N4O6S
CC(C)(C)CC1=CN=C2C(=C1)C(CC3(O2)CCC3)NCC(C(CC4=CC=C(C=C4)C5=NC=CS5)NC(=O)COC)O.C(=O)(C(F)(F)F)O
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
N-[(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxyacetamide; trifluoroacetic acid
{"alternativeparents":["CHEMONTID:0002111","CHEMONTID:0000188","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0000095","CHEMONTID:0003000","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:000222...
null
null
InChI=1S/C27H28Cl2F3N3O7/c1-13(36)20-19(14-9-10-14)22(35(34-20)21-17(28)11-16(12-18(21)29)27(30,31)32)33-26(39)42-25(24(38)40-2)41-23(37)15-7-5-3-4-6-8-15/h11-12,14-15,25H,3-10H2,1-2H3,(H,33,39)
ASDBSSOHZIKKGH-UHFFFAOYSA-N
COC(=O)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(C)=O)OC(=O)C1CCCCCC1
C27H28Cl2F3N3O7
null
null
methyl 2-[({3-acetyl-4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(cycloheptanecarbonyloxy)acetate
null
null
null
InChI=1S/C45H58O4Si2/c1-36(34-46-50(43(2,3)4,37-25-14-10-15-26-37)38-27-16-11-17-28-38)24-22-23-33-41-42(49-45(8,9)48-41)35-47-51(44(5,6)7,39-29-18-12-19-30-39)40-31-20-13-21-32-40/h10-33,36,41-42H,34-35H2,1-9H3/b24-22+,33-23+/t36-,41-,42-/m1/s1
ASDDOPOECZSLLC-USZWREGCSA-N
C[C@@H](CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)\C=C\C=C\[C@H]1OC(C)(C)O[C@@H]1CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C45H58O4Si2
null
null
tert-butyl({[(2R,3E,5E)-6-[(4R,5R)-5-{[(tert-butyldiphenylsilyl)oxy]methyl}-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexa-3,5-dien-1-yl]oxy})diphenylsilane
null
null
null
InChI=1S/C25H25F3N4O5S/c1-16(2)22(23(34)25(26,27)28)30-21(33)14-32-20(18-8-4-3-5-9-18)11-10-19(24(32)35)31-38(36,37)15-17-7-6-12-29-13-17/h3-13,16,22,31H,14-15H2,1-2H3,(H,30,33)
ASDFIPTVPMQEET-UHFFFAOYSA-N
CC(C)C(NC(=O)CN1C(=O)C(N[S](=O)(=O)CC2=CN=CC=C2)=CC=C1C1=CC=CC=C1)C(=O)C(F)(F)F
C25H25F3N4O5S
null
null
2-{2-oxo-6-phenyl-3-[(pyridin-3-yl)methanesulfonamido]-1,2-dihydropyridin-1-yl}-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
null
null
null
InChI=1S/C23H26F2N4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
ASDFSRNMHPUURW-INIZCTEOSA-N
C[C@@H](CN1CCC2(CC1)N(CNC2=O)C1=CC(F)=CC=C1)NC(=O)C1=CC=C(F)C=C1
C23H26F2N4O2
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)cc1
4-fluoro-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
4-fluoro-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
{"alternativeParents":["CHEMONTID:0003100","CHEMONTID:0000060","CHEMONTID:0000130","CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0001149","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:000413...
null
null
InChI=1S/C22H15Cl4N3O/c1-12-20(14-7-16(24)9-17(25)8-14)21(22(30)13-3-2-6-27-11-13)29(28-12)19-5-4-15(23)10-18(19)26/h2-11,22,30H,1H3
ASDFYFCAQGBQMN-UHFFFAOYSA-N
CC1=NN(C(C(O)C2=CN=CC=C2)=C1C1=CC(Cl)=CC(Cl)=C1)C1=C(Cl)C=C(Cl)C=C1
C22H15Cl4N3O
null
null
[1-(2,4-dichlorophenyl)-4-(3,5-dichlorophenyl)-3-methyl-1H-pyrazol-5-yl](pyridin-3-yl)methanol
null
null
null
InChI=1S/C22H39NO2/c1-14(23)19-6-7-20-18-5-4-15-12-22(24,13-25-3)11-9-16(15)17(18)8-10-21(19,20)2/h14-20,24H,4-13,23H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21-,22-/m1/s1
ASDJUIORQHUEKT-JWTJMZTKSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@](O)(COC)CC[C@]4([H])[C@@]3([H])CC[C@]12C)[C@@H](C)N
C22H39NO2
CC(C1CCC2C1(CCC3C2CCC4C3CCC(C4)(COC)O)C)N
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminoethyl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-1-[(1R)-1-aminoethyl]-7-(methoxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol
null
null
null
InChI=1S/C28H30N2/c1-2-9-22(10-3-1)28-27-25(24-12-6-7-13-26(24)29-27)16-17-30(28)19-20-14-15-21-8-4-5-11-23(21)18-20/h4-8,11-15,18,22,28-29H,1-3,9-10,16-17,19H2/t28-/m1/s1
ASDLNHOAIIRCDZ-MUUNZHRXSA-N
C(N1CCC2=C(NC3=CC=CC=C23)[C@H]1C1CCCCC1)C1=CC2=C(C=CC=C2)C=C1
C28H30N2
null
null
(1R)-1-cyclohexyl-2-[(naphthalen-2-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
null
null
null
InChI=1S/C17H17F2N5O/c1-4-11-6-14(25-17-21-8-12(9-22-17)16(18)19)15(20-7-11)13-5-10(2)24(3)23-13/h5-9,16H,4H2,1-3H3
ASDLOEFYFFCANV-UHFFFAOYSA-N
CCC1=CC(OC2=NC=C(C=N2)C(F)F)=C(N=C1)C1=NN(C)C(C)=C1
C17H17F2N5O
null
null
5-(difluoromethyl)-2-{[2-(1,5-dimethyl-1H-pyrazol-3-yl)-5-ethylpyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C26H15Cl3F3N7O5S/c1-2-15-20(39(38-22(15)45-33)19-16(28)9-12(10-17(19)29)26(30,31)32)37-25(42)44-24(43-23(41)18-11-34-7-8-35-18)21(40)36-14-5-3-13(27)4-6-14/h1,3-11,24H,33H2,(H,36,40)(H,37,42)
ASDLSAZRHHAQDP-UHFFFAOYSA-N
NSC1=NN(C(NC(=O)OC(OC(=O)C2=NC=CN=C2)C(=O)NC2=CC=C(Cl)C=C2)=C1C#C)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C26H15Cl3F3N7O5S
null
null
({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-1H-pyrazol-5-yl]carbamoyl}oxy)[(4-chlorophenyl)carbamoyl]methyl pyrazine-2-carboxylate
null
null
null
InChI=1S/C21H18F4O4S2/c1-11-13(9-17(30-11)12-4-5-14(15(22)8-12)21(23,24)25)18-16(26)10-31(28,29)20(19(18)27)6-2-3-7-20/h4-5,8-9,27H,2-3,6-7,10H2,1H3
ASDMUXKQYJEOOF-UHFFFAOYSA-N
CC1=C(C=C(S1)C1=CC(F)=C(C=C1)C(F)(F)F)C1=C(O)C2(CCCC2)[S](=O)(=O)CC1=O
C21H18F4O4S2
null
null
9-{5-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylthiophen-3-yl}-10-hydroxy-6λ⁶-thiaspiro[4.5]dec-9-ene-6,6,8-trione
null
null
null
InChI=1S/C19H15N3O2/c1-12-9-15(18-7-4-8-24-18)21-16(10-12)19-20-11-13-14(22-19)5-3-6-17(13)23-2/h3-11H,1-2H3
ASDRSQHWJFALJT-UHFFFAOYSA-N
COC1=CC=CC2=C1C=NC(=N2)C1=CC(C)=CC(=N1)C1=CC=CO1
C19H15N3O2
null
null
2-[6-(furan-2-yl)-4-methylpyridin-2-yl]-5-methoxyquinazoline
null
null
null
InChI=1S/C23H23NO3S/c1-17-11-13-20(14-12-17)28(25,26)24-16-19-9-6-10-23(27-2)21(19)15-22(24)18-7-4-3-5-8-18/h3-14,22H,15-16H2,1-2H3
ASDXPCOJZDMCQC-UHFFFAOYSA-N
COC1=C2CC(N(CC2=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
C23H23NO3S
null
null
5-methoxy-2-(4-methylbenzenesulfonyl)-3-phenyl-1,2,3,4-tetrahydroisoquinoline
null
null
null
InChI=1S/C10H12NO2.2C3H7O.La/c1-8(2)13-10(12)11-9-6-4-3-5-7-9;2*1-3(2)4;/h3-8H,1-2H3;2*3H,1-2H3;/q3*-1;+3
ASDZLLVEWNUOAM-UHFFFAOYSA-N
CC(C)OC1=[O][La+3]([O-]C(C)C)([O-]C(C)C)[N-]1C1=CC=CC=C1
C16H26LaNO4
null
null
3-phenyl-2,2-bis[(propan-2-yl)oxido]-4-(propan-2-yloxy)-1λ³-oxa-3λ⁵-aza-2-lanthanacyclobut-1(4)-ene-2,2,2-tris(ylium)-3-id-3-yl
null
null
null
InChI=1S/C19H19BrN4O/c20-15-10-23-18-17(15)14(5-6-21-18)16-4-1-11(9-22-16)19(25)7-12-2-3-13(8-19)24-12/h1,4-6,9-10,12-13,24-25H,2-3,7-8H2,(H,21,23)
ASEACOHQKZTAFE-UHFFFAOYSA-N
C1CC2CC(CC1N2)(C3=CN=C(C=C3)C4=C5C(=CNC5=NC=C4)Br)O
C19H19BrN4O
C1CC2CC(CC1N2)(C3=CN=C(C=C3)C4=C5C(=CNC5=NC=C4)Br)O
3-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-3-yl]-8-azabicyclo[3.2.1]octan-3-ol
3-(6-{3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
null
null
null
InChI=1S/C18H20N8OS3/c1-12-6-4-7-14(26-18(27)25(2)23-24-26)13(12)11-30-17(29-9-5-8-19)22-16-20-10-15(21-16)28-3/h4,6-7,10H,5,9,11H2,1-3H3,(H,20,21)
ASEANXBQQKNXBL-UHFFFAOYSA-N
CSC1=CN=C(N1)N=C(SCCC#N)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C18H20N8OS3
null
null
3-{[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)({[5-(methylsulfanyl)-1H-imidazol-2-yl]imino})methyl]sulfanyl}propanenitrile
null
null
null
InChI=1S/C13H14N2O2S4/c1-3-14-8(10(16)20-12(14)18)6-5-7-9-11(17)21-13(19)15(9)4-2/h5-7,16H,3-4H2,1-2H3
ASEFPUMJMQDSHO-UHFFFAOYSA-N
CCN1C(=C(SC1=S)O)C=CC=C2C(=O)SC(=S)N2CC
C13H14N2O2S4
CCN1C(=C(SC1=S)O)C=CC=C2C(=O)SC(=S)N2CC
3-ethyl-4-[3-(3-ethyl-5-hydroxy-2-sulfanylidene-1,3-thiazol-4-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-5-one
3-ethyl-4-[3-(3-ethyl-5-hydroxy-2-sulfanylidene-2,3-dihydro-1,3-thiazol-4-yl)prop-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-5-one
{"alternativeParents":["CHEMONTID:0001923","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001112","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"]...
null
null
InChI=1S/C14H16N4O3/c1-3-13(9-20-11(2)19)21-10-18-16-14(15-17-18)12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3
ASEHLDOWRFDCPJ-UHFFFAOYSA-N
CC(=O)OCC(OCN1N=NC(=N1)C1=CC=CC=C1)C=C
C14H16N4O3
null
null
2-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methoxy]but-3-en-1-yl acetate
null
null
null
InChI=1S/C9H14BrPS/c1-11(12)6-8(10)7-4-2-3-5-9(7)11/h9H,2-6H2,1H3/t9-,11-/m0/s1
ASEJBMVTCWKEMS-ONGXEEELSA-N
C[P@]1(=S)CC(=C2[C@@H]1CCCC2)Br
C9H14BrPS
CP1(=S)CC(=C2C1CCCC2)Br
(1S,7aS)-3-bromo-1-methyl-1-sulfanylidene-2,4,5,6,7,7a-hexahydrophosphindole
(1S,7aS)-3-bromo-1-methyl-2,4,5,6,7,7a-hexahydro-1H-1λ⁵-phosphindole-1-thione
{"alternativeParents":["CHEMONTID:0003938","CHEMONTID:0004141","CHEMONTID:0003904","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002864","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclass":"CHEMONTID:0002864","substituents":["...
null
null
InChI=1S/C20H16BrClF2N2O2/c1-11(2)12-4-3-5-13(20(21)27)14(12)10-28-17-8-9-26(25-17)16-7-6-15(22)18(23)19(16)24/h3-9,11H,10H2,1-2H3
ASEJWBOMGPTGLQ-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(Br)=O)=C1COC1=NN(C=C1)C1=C(F)C(F)=C(Cl)C=C1
C20H16BrClF2N2O2
CC(C)C1=CC=CC(C(Br)=O)=C1COC1=NN(C=C1)C1=C(F)C(F)=C(Cl)C=C1
null
2-({[1-(4-chloro-2,3-difluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(propan-2-yl)benzoyl bromide
null
null
null
InChI=1S/2C14H13N5.2C6H7N.2C2H4O2.Co/c2*15-10-5-7-11(8-6-10)19-9-17-13-4-2-1-3-12(13)14(19)18-16;2*1-6-2-4-7-5-3-6;2*1-2(3)4;/h2*1-9H,15-16H2;2*2-5H,1H3;2*1H3,(H,3,4);/q;;;;;;+2/p-2
ASELHLNZJRYCQR-UHFFFAOYSA-L
CC([O-])=O.CC1=CC=[N](C=C1)[Co++]([N](N)=C1N(C=NC2=CC=CC=C12)C1=CC=C(N)C=C1)([N](N)=C1N(C=NC2=CC=CC=C12)C1=CC=C(N)C=C1)[N]1=CC=C(C)C=C1 |c:6,8,16,20,31,38,42,53,61,t:4,18,22,26,28,40,44,48,50,56,58,(7.73,2.31,;9.07,1.54,;10.4,2.31,;9.07,,;18.13,8.38,;16.6,8.51,;15.95,9.91,;14.41,10.04,;13.53,8.78,;14.18,7.39,;15.71,7.2...
C44H46CoN12O4
null
null
null
null
null
null
InChI=1S/C19H17BrF2N2O4S/c1-4-10-5-6-11-12(7-10)27-8-13(29-19(21)22)14(11)15-16(28-9(2)25)17(20)23-24(3)18(15)26/h5-7,19H,4,8H2,1-3H3
ASEMLYQIEXUZID-UHFFFAOYSA-N
CCC1=CC=C2C(OCC(SC(F)F)=C2C2=C(OC(C)=O)C(Br)=NN(C)C2=O)=C1
C19H17BrF2N2O4S
null
null
3-bromo-5-{3-[(difluoromethyl)sulfanyl]-7-ethyl-2H-chromen-4-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C21H13F3N6O4S2/c1-2-36(33,34)17-5-14(18-26-8-12(7-25)9-27-18)10-28-19(17)30-20(31)16-6-15(35(32)21(22,23)24)4-3-13(16)11-29-30/h3-6,8-11H,2H2,1H3
ASENIEJTOIIYBP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=NC=C(C=N1)C#N)N1N=CC2=CC=C(C=C2C1=O)[S](=O)C(F)(F)F
C21H13F3N6O4S2
null
null
2-[5-(ethanesulfonyl)-6-(1-oxo-7-trifluoromethanesulfinyl-1,2-dihydrophthalazin-2-yl)pyridin-3-yl]pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C23H27F3N4O/c1-22(2,3)9-6-17-4-5-19(20(24)14-17)21(23(25,26)30-11-10-27-16-30)29-28-15-18-7-12-31-13-8-18/h4-5,10-11,14,16,18,28H,7-8,12-13,15H2,1-3H3
ASEQPQULARFBAJ-UHFFFAOYSA-N
CC(C)(C)C#CC1=CC(F)=C(C=C1)C(=NNCC1CCOCC1)C(F)(F)N1C=CN=C1
C23H27F3N4O
null
null
1-{2-[4-(3,3-dimethylbut-1-yn-1-yl)-2-fluorophenyl]-1,1-difluoro-2-{2-[(oxan-4-yl)methyl]hydrazin-1-ylidene}ethyl}-1H-imidazole
null
null
null
InChI=1S/C24H18Cl2F3N3O2/c25-19-10-18(11-20(26)12-19)23(24(27,28)29)13-22(32-34-23)17-6-8-21(9-7-17)30-15-31-33-14-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,30,31)
ASFBVJQMNWDMNV-UHFFFAOYSA-N
FC(F)(F)C1(CC(=NO1)C1=CC=C(C=C1)N=CNOCC1=CC=CC=C1)C1=CC(Cl)=CC(Cl)=C1
C24H18Cl2F3N3O2
null
null
N-(benzyloxy)-N'-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl}methanimidamide
null
null
null
InChI=1S/C52H45N3/c1-3-53(46-30-24-43(25-31-46)42-22-20-41(21-23-42)40-14-8-5-9-15-40)47-32-26-44(27-33-47)45-28-34-48(35-29-45)54(4-2)49-36-38-52(39-37-49)55(50-16-10-6-11-17-50)51-18-12-7-13-19-51/h5-39H,3-4H2,1-2H3
ASFCMPYZUFGWPL-UHFFFAOYSA-N
CCN(C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(CC)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C52H45N3
null
null
N4-(4-{[1,1'-biphenyl]-4-yl}phenyl)-N4'-[4-(diphenylamino)phenyl]-N4,N4'-diethyl-[1,1'-biphenyl]-4,4'-diamine
null
null
null
InChI=1S/C28H40N2O2S2/c1-6-8-10-12-14-21-16-17-33-25(21)26-22(15-13-11-9-7-2)18-24(34-26)23-19-29-30(20-23)27(31)32-28(3,4)5/h16-20H,6-15H2,1-5H3
ASFHJFJETORGNP-UHFFFAOYSA-N
CCCCCCC1=C(SC=C1)C1=C(CCCCCC)C=C(S1)C1=CN(N=C1)C(=O)OC(C)(C)C
C28H40N2O2S2
null
null
tert-butyl 4-{3,3'-dihexyl-[2,2'-bithiophen]-5-yl}-1H-pyrazole-1-carboxylate
null
null
null
InChI=1S/C34H48O11/c1-9-12-13-14-15-17-24(37)41-28-26-25(20(5)27(28)42-30(38)19(4)11-3)29-34(33(8,45-34)31(39)43-29)22(40-23(36)16-10-2)18-32(26,7)44-21(6)35/h11,22,26-29H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
ASFJLBLUGLMZKI-FSIHEZPISA-N
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]4([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)[C@](O4)(C(=O)O3)C
C34H48O11
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]13O[C@]1(C)C(=O)O[C@@H]23
[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate
(1R,2S,4S,5R,6S,7S,10S,13S)-4-(acetyloxy)-2-(butanoyloxy)-4,8,13-trimethyl-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradec-8-en-6-yl octanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001245","CHEMONTID:0001313","CHEMONTID:0002648","CHEMONTID:0003626","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002995","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C58H56O5/c1-8-46-36-58(53(60)62-50(40-24-13-9-14-25-40)41-26-15-10-16-27-41,54(61)63-51(42-28-17-11-18-29-42)43-30-19-12-20-31-43)52(45-34-33-39-23-21-22-32-44(39)35-45)57(46)37-47(55(2,3)4)49(59)48(38-57)56(5,6)7/h8-35,37-38,46,50-52H,1,36H2,2-7H3/t46-,52-/m1/s1
ASFKRSBFJXRUFT-APPSDKMUSA-N
CC(C)(C)C1=CC2(C=C(C1=O)C(C)(C)C)[C@@H](CC([C@@H]2C1=CC2=C(C=CC=C2)C=C1)(C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)C=C
C58H56O5
null
null
2,2-didiphenylmethyl (1R,4S)-7,9-di-tert-butyl-4-ethenyl-1-(naphthalen-2-yl)-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
null
null
null
InChI=1S/C18H15N5O4/c1-4-8-25-16-11-23(22-21-16)14-6-5-7-15(26-13(3)24)17(14)27-18-19-9-12(2)10-20-18/h1,5-7,9-11H,8H2,2-3H3
ASFKVCWOYWJGLT-UHFFFAOYSA-N
CC(=O)OC1=CC=CC(N2C=C(OCC#C)N=N2)=C1OC1=NC=C(C)C=N1
C18H15N5O4
null
null
2-[(5-methylpyrimidin-2-yl)oxy]-3-[4-(prop-2-yn-1-yloxy)-1H-1,2,3-triazol-1-yl]phenyl acetate
null
null
null
InChI=1S/C23H30BrNO5/c1-18(21(26)25-30-22(27)23(2,3)4)17-29-15-7-5-6-14-28-16-8-9-19-10-12-20(24)13-11-19/h10-13H,1,5-7,14-17H2,2-4H3,(H,25,26)
ASFLKJHXUIDHLK-UHFFFAOYSA-N
CC(C)(C)C(=O)ONC(=O)C(=C)COCCCCCOCC#CC1=CC=C(Br)C=C1
C23H30BrNO5
null
null
2-{[(5-{[3-(4-bromophenyl)prop-2-yn-1-yl]oxy}pentyl)oxy]methyl}prop-2-enamido 2,2-dimethylpropanoate
null
null
null
InChI=1S/C83H146N23O37P3/c1-44(2)65(79(126)99-52(23-10-15-37-88)71(118)97-54(28-31-63(109)110)75(122)96-53(27-30-62(107)108)70(117)91-47(5)68(115)94-51(22-9-14-36-87)74(121)102-58(43-143-146(138,139)140)82(129)106-40-18-26-61(106)83(130)131)103-78(125)60-25-17-39-105(60)81(128)57(42-142-145(135,136)137)101-73(120)50(21...
ASFNUHHQFHHNBM-PKEVQGDPSA-N
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[P](O)(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[P](O)(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO[P](O)...
C83H146N23O37P3
null
null
(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanamido]-3-(phosphonooxy)propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]hexanamido]propanamido]hexanamido...
null
null
null
InChI=1S/C21H29N3O3.ClH/c1-27-19-8-5-18(6-9-19)7-10-20(25)24-15-13-22(14-16-24)17-21(26)23-11-3-2-4-12-23;/h5-10H,2-4,11-17H2,1H3;1H/b10-7+;
ASFOQKRGNFYVAI-HCUGZAAXSA-N
Cl.COC1=CC=C(\C=C\C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C=C1
C21H30ClN3O3
null
null
(2E)-3-(4-methoxyphenyl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}prop-2-en-1-one hydrochloride
null
null
null
InChI=1S/C16H21NO/c1-11(2)17-12(3)16(18)15-9-8-13-6-4-5-7-14(13)10-15/h4-12,16-18H,1-3H3/t12-,16-/m1/s1
ASFSOTLFLHESGR-MLGOLLRUSA-N
CC(C)N[C@H](C)[C@@H](O)C1=CC2=C(C=CC=C2)C=C1
C16H21NO
CC(C)NC(C)C(O)C1=CC2=C(C=CC=C2)C=C1
(1S,2R)-1-naphthalen-2-yl-2-(propan-2-ylamino)propan-1-ol
(1S,2R)-1-(naphthalen-2-yl)-2-[(propan-2-yl)amino]propan-1-ol
null
null
null
InChI=1S/C34H48O11Si/c1-31(2,3)46(21-14-10-8-11-15-21,22-16-12-9-13-17-22)40-19-23-25(35)29(37)34(42-23)20-39-33(6,7)44-28-26(36)27-24(41-30(28)45-34)18-38-32(4,5)43-27/h8-17,23-30,35-37H,18-20H2,1-7H3/t23-,24-,25-,26+,27-,28-,29+,30-,34+/m1/s1
ASGGAHQTACFSAP-HOYGPYMXSA-N
[H][C@@]12COC(C)(C)O[C@@]1([H])[C@H](O)[C@@]1([H])OC(C)(C)OC[C@]3(O[C@H](CO[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)[C@@H](O)[C@@H]3O)O[C@@]1([H])O2
C34H48O11Si
[H]C12COC(C)(C)OC1([H])C(O)C1([H])OC(C)(C)OCC3(OC(CO[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)C(O)C3O)OC1([H])O2
null
(1'R,2S,2'S,3S,3'S,4S,5R,8'R,10'R)-5-{[(tert-butyldiphenylsilyl)oxy]methyl}-5',5',15',15'-tetramethyl-4',6',9',11',14',16'-hexaoxaspiro[oxolane-2,12'-tricyclo[8.6.0.0³,⁸]hexadecane]-2',3,4-triol
null
null
null
InChI=1S/C29H24ClFN4O3S/c1-19-2-4-20(5-3-19)27-18-28(21-6-10-23(31)11-7-21)35(33-27)25-14-16-26(17-15-25)39(37,38)34-29(36)32-24-12-8-22(30)9-13-24/h2-17,28H,18H2,1H3,(H2,32,34,36)
ASGJFPYNZDKNPE-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)S(=O)(=O)NC(=O)NC5=CC=C(C=C5)Cl
C29H24ClFN4O3S
CC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)S(=O)(=O)NC(=O)NC5=CC=C(C=C5)Cl
1-(4-chlorophenyl)-3-[4-[3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
1-(4-chlorophenyl)-3-{4-[5-(4-fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonyl}urea
null
null
null
InChI=1S/C22H24BrN5O4/c1-3-24-19(29)17(15-9-5-4-6-10-15)32-20-16(23)13-14(2)18(25-20)28-21(30)26-11-7-8-12-27(26)22(28)31/h4-6,9-10,13,17H,3,7-8,11-12H2,1-2H3,(H,24,29)
ASGMJOCVFQOJQX-UHFFFAOYSA-N
CCNC(=O)C(OC1=NC(N2C(=O)N3CCCCN3C2=O)=C(C)C=C1Br)C1=CC=CC=C1
C22H24BrN5O4
CCNC(=O)C(OC1=NC(N2C(=O)N3CCCCN3C2=O)=C(C)C=C1Br)C1=CC=CC=C1
null
2-[(3-bromo-6-{1,3-dioxo-hexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-5-methylpyridin-2-yl)oxy]-N-ethyl-2-phenylacetamide
null
null
null
InChI=1S/C16H11F4N5OS/c1-21-11-7-14(27-10-4-5-22-12(6-10)16(18,19)20)24-25(15(11)26)9-2-3-13(17)23-8-9/h2-8,21H,1H3
ASGNREYZKOCFFU-UHFFFAOYSA-N
CNC1=CC(SC2=CC=NC(=C2)C(F)(F)F)=NN(C2=CN=C(F)C=C2)C1=O
C16H11F4N5OS
null
null
2-(6-fluoropyridin-3-yl)-4-(methylamino)-6-{[2-(trifluoromethyl)pyridin-4-yl]sulfanyl}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C31H40F2N6O/c1-31(2,3)29(40)39-17-9-15-27(37-30(35-21-34)36-26-14-7-6-13-25(26)33)28(39)20-38-16-8-10-22(19-38)18-23-11-4-5-12-24(23)32/h4-7,11-14,22,27-28H,8-10,15-20H2,1-3H3,(H2,35,36,37)
ASGSIYJTZLVGIO-UHFFFAOYSA-N
CC(C)(C)C(=O)N1CCCC(N=C(NC#N)NC2=C(F)C=CC=C2)C1CN1CCCC(CC2=C(F)C=CC=C2)C1
C31H40F2N6O
CC(C)(C)C(=O)N1CCCC(N=C(NC#N)NC2=C(F)C=CC=C2)C1CN1CCCC(CC2=C(F)C=CC=C2)C1
null
N'-cyano-N''-[1-(2,2-dimethylpropanoyl)-2-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)piperidin-3-yl]-N-(2-fluorophenyl)guanidine
null
null
null
InChI=1S/C67H103N15O19S2/c1-35(2)26-45(76-64(97)47(29-39-16-12-10-13-17-39)78-59(92)42(20-21-52(69)84)73-54(86)33-71-58(91)51(34-83)82-57(90)41(68)31-53(70)85)62(95)72-38(7)56(89)74-43(22-24-102-8)60(93)79-48(30-40-18-14-11-15-19-40)65(98)80-49(32-55(87)88)66(99)77-46(27-36(3)4)63(96)75-44(23-25-103-9)61(94)81-50(67(10...
ASGUMBPNCJADBC-ZAKCYKDZSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(O)=O
C67H103N15O19S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}-4-carbamoylbutanamido]-3-phenylpropanamido]-4-methylpentanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-carboxypropanamido]-4-methylpe...
null
null
null
InChI=1S/C6H15PSSe/c1-4-7(8,5-2)9-6-3/h4-6H2,1-3H3
ASGWKOKORQZVKP-UHFFFAOYSA-N
CCP(=S)(CC)[Se]CC
C6H15PSSe
CCP(=S)(CC)[Se]CC
diethyl-ethylselanyl-sulfanylidene-lambda5-phosphane
diethyl(ethylselanyl)-λ⁵-phosphanethione
null
null
null
InChI=1S/C18H12Cl2F2N2O/c19-13-8-6-12(7-9-13)16(25-14-4-2-1-3-5-14)15-10-23-11-24-17(15)18(20,21)22/h1-11,16H
ASGWVYKZSHIFSC-UHFFFAOYSA-N
FC(F)(Cl)C1=NC=NC=C1C(OC1=CC=CC=C1)C1=CC=C(Cl)C=C1
C18H12Cl2F2N2O
null
null
4-(chlorodifluoromethyl)-5-[(4-chlorophenyl)(phenoxy)methyl]pyrimidine
null
null
null
InChI=1S/C20H15Cl2F3N6O2S/c1-3-10-11(7-8-26-16(10)20(23,24)25)15-17(22)34-18(27-15)33-9-12-13(21)5-4-6-14(12)31-19(32)30(2)28-29-31/h4-8H,3,9H2,1-2H3
ASHCEBCOCACBSY-UHFFFAOYSA-N
CCC1=C(N=CC=C1C1=C(Cl)SC(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)=N1)C(F)(F)F
C20H15Cl2F3N6O2S
null
null
1-{3-chloro-2-[({5-chloro-4-[3-ethyl-2-(trifluoromethyl)pyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H10N6O.HI/c1-2-17-7(5-18)9-11(16-17)15-10-6(13-9)3-4-8(12)14-10;/h3-5H,2H2,1H3,(H2,12,14,15,16);1H
ASHDURIRFXZTCB-UHFFFAOYSA-N
[I-].CC[N+]1=C(C=O)C2=NC3=CC=C(N)N=C3NC2=N1
C11H11IN6O
null
null
12-amino-5-ethyl-6-formyl-2,4,5,8,13-pentaazatricyclo[7.4.0.0³,⁷]trideca-1(13),3,5,7,9,11-hexaen-5-ium iodide
null
null
null
InChI=1S/C17H22FN3O3S/c1-17(2,16(22)20-5-11(6-20)8-23-3)21-7-14(24-4)15(19-21)12-9-25-10-13(12)18/h7,9-11H,5-6,8H2,1-4H3
ASHHTVHDIVFHGD-UHFFFAOYSA-N
COCC1CN(C1)C(=O)C(C)(C)N1C=C(OC)C(=N1)C1=CSC=C1F
C17H22FN3O3S
null
null
2-[3-(4-fluorothiophen-3-yl)-4-methoxy-1H-pyrazol-1-yl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-methylpropan-1-one
null
null
null
InChI=1S/C13H8ClNOS/c14-10-6-2-4-8-12(10)17-13-9-5-1-3-7-11(9)15-16-13/h1-8H
ASHKBHBMQSSBMR-UHFFFAOYSA-N
ClC1=C(SC2=C3C=CC=CC3=NO2)C=CC=C1
C13H8ClNOS
null
null
3-[(2-chlorophenyl)sulfanyl]-2,1-benzoxazole
null
null
null
InChI=1S/C24H30N6O3S2/c1-27(2)9-8-23(32)29-15-22(31)21(10-18-6-4-3-5-7-18)28(13-19-11-25-16-34-19)24(33)30(29)14-20-12-26-17-35-20/h3-7,11-12,16-17,21-22,31H,8-10,13-15H2,1-2H3/t21-,22-/m1/s1
ASHMEAYQJQRMAZ-FGZHOGPDSA-N
CN(C)CCC(=O)N1C[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CN=CS2)C(=O)N1CC1=CN=CS1
C24H30N6O3S2
null
null
(5R,6R)-5-benzyl-1-[3-(dimethylamino)propanoyl]-6-hydroxy-2,4-bis[(1,3-thiazol-5-yl)methyl]-1,2,4-triazepan-3-one
null
null
null
InChI=1S/C23H15N3O2/c1-14-7-8-18(9-15(14)2)26-20-10-16(12-24)17(13-25)11-22(20)28-21-6-4-3-5-19(21)23(26)27/h3-11H,1-2H3
ASHMGVHJRFQBII-UHFFFAOYSA-N
CC1=C(C)C=C(C=C1)N1C2=CC(C#N)=C(C=C2OC2=CC=CC=C2C1=O)C#N
C23H15N3O2
CC1=C(C=C(C=C1)N2C3=C(C=C(C(=C3)C#N)C#N)OC4=CC=CC=C4C2=O)C
5-(3,4-dimethylphenyl)-6-oxobenzo[b][1,4]benzoxazepine-2,3-dicarbonitrile
9-(3,4-dimethylphenyl)-10-oxo-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-5,6-dicarbonitrile
{"alternativeParents":["CHEMONTID:0004210","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002463","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C23H22O6/c1-12-7-5-9-15-17(24)16-10-6-8-14(19(16)28-18(12)15)13(2)21(25)29-20-22(26)27-11-23(20,3)4/h5-10,13,20H,11H2,1-4H3/t13-,20-/m0/s1
ASHPRDSRKKPCIN-RBZFPXEDSA-N
C[C@H](C(=O)O[C@H]1C(=O)OCC1(C)C)C1=C2OC3=C(C)C=CC=C3C(=O)C2=CC=C1
C23H22O6
null
null
(3R)-4,4-dimethyl-2-oxooxolan-3-yl (2S)-2-(5-methyl-9-oxo-9H-xanthen-4-yl)propanoate
null
null
null
InChI=1S/C23H19ClF3N5O2S2/c1-4-6-13-7-5-8-17(32-22(33)31(2)29-30-32)15(13)12-34-18-10-9-14(11-16(18)23(25,26)27)20-28-21(35-3)19(24)36-20/h4-11H,12H2,1-3H3
ASHPSDDDBHIJFI-UHFFFAOYSA-N
CSC1=C(Cl)SC(=N1)C1=CC(=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C23H19ClF3N5O2S2
null
null
1-[2-({4-[5-chloro-4-(methylsulfanyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)phenoxy}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/C13H22O3S/c1-9(14)17-11-7-5-10(6-8-11)12(15)16-13(2,3)4/h10-11H,5-8H2,1-4H3
ASHVJPCYEVQCSC-UHFFFAOYSA-N
CC(=O)SC1CCC(CC1)C(=O)OC(C)(C)C
C13H22O3S
CC(=O)SC1CCC(CC1)C(=O)OC(C)(C)C
tert-butyl 4-acetylsulfanylcyclohexane-1-carboxylate
tert-butyl 4-(acetylsulfanyl)cyclohexane-1-carboxylate
null
null
null
InChI=1S/C24H23N3O2S/c1-16-14-20(25-21(15-16)30-3)24-26-19-11-7-13-29-23(19)22(27-24)18-10-5-4-8-17(18)9-6-12-28-2/h4-5,8,10,14-15H,7,11-13H2,1-3H3
ASHVULOGPFYIAE-UHFFFAOYSA-N
COCC#CC1=C(C=CC=C1)C1=C2OCCCC2=NC(=N1)C1=CC(C)=CC(SC)=N1
C24H23N3O2S
null
null
2-{4-[2-(3-methoxyprop-1-yn-1-yl)phenyl]-6H,7H,8H-pyrano[3,2-d]pyrimidin-2-yl}-4-methyl-6-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C27H39N5O14/c33-24(30-14-6-10-23(30)26(36)43-17-15-42-16-18-45-31(38)39)21(9-4-5-13-28-27(37)44-19-46-32(40)41)29-22(25(34)35)12-11-20-7-2-1-3-8-20/h1-3,7-8,21-23,29H,4-6,9-19H2,(H,28,37)(H,34,35)/t21-,22-,23-/m0/s1
ASHWAYRLSHKNMS-VABKMULXSA-N
OC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCNC(=O)OCO[N](=O)=O)C(=O)N1CCC[C@H]1C(=O)OCCOCCO[N](=O)=O
C27H39N5O14
OC(=O)C(CCC1=CC=CC=C1)NC(CCCCNC(=O)OCON(=O)=O)C(=O)N1CCCC1C(=O)OCCOCCON(=O)=O
null
(2S)-2-{[(2S)-1-[(2S)-2-({2-[2-(nitrooxy)ethoxy]ethoxy}carbonyl)pyrrolidin-1-yl]-6-({[(nitrooxy)methoxy]carbonyl}amino)-1-oxohexan-2-yl]amino}-4-phenylbutanoic acid
null
null
null
InChI=1S/C41H60N6O6.ClH/c1-25(2)19-34(40(52)46-32(38(42)50)21-28-15-9-6-10-16-28)44-36(49)23-35(48)31(20-27-13-7-5-8-14-27)45-41(53)37(26(3)4)47-39(51)33-22-29-17-11-12-18-30(29)24-43-33;/h6,9-12,15-18,25-27,31-35,37,43,48H,5,7-8,13-14,19-24H2,1-4H3,(H2,42,50)(H,44,49)(H,45,53)(H,46,52)(H,47,51);1H
ASHXBEUWUUXRNV-UHFFFAOYSA-N
Cl.CC(C)CC(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)C(NC(=O)C1CC2=CC=CC=C2CN1)C(C)C)C(=O)NC(CC1=CC=CC=C1)C(N)=O
C41H61ClN6O6
null
null
N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}-5-cyclohexyl-3-hydroxy-4-{3-methyl-2-[(1,2,3,4-tetrahydroisoquinolin-3-yl)formamido]butanamido}pentanamide hydrochloride
null
null
null
InChI=1S/C38H52O4/c1-4-6-8-9-10-11-12-14-30-41-36-25-21-33(22-26-36)34-23-27-37(28-24-34)42-38(39)35-19-17-32(18-20-35)16-15-31(3)40-29-13-7-5-2/h17-28,31H,4-16,29-30H2,1-3H3
ASHXHVAQSORIQC-UHFFFAOYSA-N
CCCCCCCCCCOC1=CC=C(C=C1)C1=CC=C(OC(=O)C2=CC=C(CCC(C)OCCCCC)C=C2)C=C1
C38H52O4
null
null
4'-(decyloxy)-[1,1'-biphenyl]-4-yl 4-[3-(pentyloxy)butyl]benzoate
null
null
null
InChI=1S/C25H31ClFNS2/c1-5-9-18(3)17-21(6-2)30-24(28-20-11-7-10-19(4)16-20)14-15-29-23-13-8-12-22(27)25(23)26/h7-8,10-16,18,21H,5-6,9,17H2,1-4H3/b15-14+,28-24?
ASIARHKLWOLYEE-YPKUEYRDSA-N
CCCC(C)CC(CC)SC(\C=C\SC1=C(Cl)C(F)=CC=C1)=NC1=CC(C)=CC=C1
C25H31ClFNS2
null
null
(2E)-3-[(2-chloro-3-fluorophenyl)sulfanyl]-1-[(5-methyloctan-3-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C26H34ClFN6O2/c1-17-13-22(35)24-23(17)25(30-16-29-24)33-9-11-34(12-10-33)26(36)19(15-32-7-5-31(2)6-8-32)18-3-4-20(27)21(28)14-18/h3-4,14,16-17,19,22,35H,5-13,15H2,1-2H3/t17-,19-,22-/m1/s1
ASIBYZZEGYJDKR-SFGWALBWSA-N
C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CN4CCN(CC4)C)C5=CC(=C(C=C5)Cl)F)O
C26H34ClFN6O2
CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CN4CCN(CC4)C)C5=CC(=C(C=C5)Cl)F)O
(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
(2S)-2-(4-chloro-3-fluorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(4-methylpiperazin-1-yl)propan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001878","CHEMONTID:0002363","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0003358","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:000...
{"sg":2,"jp":1,"wo":5,"ep":6,"ca":1,"us":11}
null
InChI=1S/C22H31N3O10.Dy/c26-18(27)12-23(8-9-24(13-19(28)29)14-20(30)31)10-11-25(15-21(32)33)17(22(34)35)7-6-16-4-2-1-3-5-16;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3
ASIGICUBPYLTRI-UHFFFAOYSA-K
[Dy+3]1234567[O-]C(=O)C(CCC8=CC=CC=C8)[N]1(CC(=O)[O-]2)CC[N]3(CC([O-]4)=O)CC[N]5(CC([O-]6)=O)CC([O-]7)=O.[H+] |c:9,11,t:7,(4.9,5.42,;4.9,8.53,;6.23,9.31,;6.23,10.16,;7.56,8.48,;8.29,8.9,;9.03,8.48,;9.76,8.9,;9.76,9.82,;10.56,10.28,;11.36,9.82,;11.36,8.9,;10.56,8.44,;7.56,6.98,;6.62,8.26,;4.23,9.48,;4,10.29,;3.4,8.09,;8...
C22H28DyN3O10
null
null
null
null
null
null
InChI=1S/C111H163N25O36S/c1-14-56(9)89(109(169)130-79(111(171)172)41-62-47-115-67-26-20-19-25-65(62)67)136-110(170)90(57(10)15-2)135-104(164)78(46-87(149)150)128-98(158)72(38-54(5)6)122-101(161)75(42-63-48-114-52-116-63)125-103(163)77(45-86(147)148)127-99(159)73(39-60-23-17-16-18-24-60)124-100(160)74(40-61-28-30-64(140...
ASIKIZMQASUJIP-ASZGTBCXSA-N
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C...
C111H163N25O36S
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC...
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-...
(4S)-4-{[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(methyl...
null
null
null
InChI=1S/C28H33NO7/c1-30-19-8-9-20-16(10-19)11-21(17-12-22(31-2)27(35-6)23(13-17)32-3)29-26(20)18-14-24(33-4)28(36-7)25(15-18)34-5/h8-10,12-15,21,26,29H,11H2,1-7H3/t21-,26-/m1/s1
ASILLNPDQQWRBR-DTKAFLIVSA-N
COC1=CC=C2[C@H](N[C@H](CC2=C1)C1=CC(OC)=C(OC)C(OC)=C1)C1=CC(OC)=C(OC)C(OC)=C1
C28H33NO7
null
null
(1R,3R)-6-methoxy-1,3-bis(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
null
null
null
InChI=1S/C16H17N3O4/c20-16(9-19-3-5-21-6-4-19)18-12-1-2-17-13-8-15-14(7-11(12)13)22-10-23-15/h1-2,7-8H,3-6,9-10H2,(H,17,18,20)
ASIMNPQGAXNTGU-UHFFFAOYSA-N
O=C(CN1CCOCC1)NC1=C2C=C3OCOC3=CC2=NC=C1
C16H17N3O4
null
null
N-{2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-2-(morpholin-4-yl)acetamide
null
null
null
InChI=1S/C16H17Cl2N3O3/c17-11-5-10(6-12(18)7-11)9-1-3-13(4-2-9)24-8-14-15(16(22)23)20-21-19-14/h5-7,9,13H,1-4,8H2,(H,22,23)(H,19,20,21)/t9-,13-
ASIOEZGPPPGXMK-GMZHKTEUSA-N
OC(=O)C1=C(CO[C@H]2CC[C@@H](CC2)C2=CC(Cl)=CC(Cl)=C2)NN=N1
C16H17Cl2N3O3
null
null
5-({[(1r,4r)-4-(3,5-dichlorophenyl)cyclohexyl]oxy}methyl)-1H-1,2,3-triazole-4-carboxylic acid
null
null
null
InChI=1S/C20H16BrN3O4/c1-3-10-24-19(25)16(17(18(21)23-24)28-20(26)27-2)15-13(11-22)9-8-12-6-4-5-7-14(12)15/h4-9H,3,10H2,1-2H3
ASIQNRPBKIZRBA-UHFFFAOYSA-N
CCCN1N=C(Br)C(OC(=O)OC)=C(C1=O)C1=C(C=CC2=C1C=CC=C2)C#N
C20H16BrN3O4
null
null
3-bromo-5-(2-cyanonaphthalen-1-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C31H24Cl2F3N5O4/c1-40-30(42)41(39-38-40)26-8-5-7-24(31(34,35)36)23(26)18-44-28-15-12-20(16-25(28)33)29(19-10-13-22(32)14-11-19)37-45-17-21-6-3-4-9-27(21)43-2/h3-16H,17-18H2,1-2H3
ASISQGUVKGXATO-UHFFFAOYSA-N
COC1=C(CON=C(C2=CC=C(Cl)C=C2)C2=CC(Cl)=C(OCC3=C(C=CC=C3C(F)(F)F)N3N=NN(C)C3=O)C=C2)C=CC=C1
C31H24Cl2F3N5O4
null
null
1-[2-({2-chloro-4-[(4-chlorophenyl)({[(2-methoxyphenyl)methoxy]imino})methyl]phenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H14O3/c1-3-5-8(10)6-7-9(11)12-4-2/h3,5-8,10H,4H2,1-2H3/b5-3+,7-6+
ASISXHQEYDDCAF-TWTPFVCWSA-N
CCOC(=O)\C=C\C(O)\C=C\C
C9H14O3
CCOC(=O)C=CC(O)C=CC
null
ethyl (2E,5E)-4-hydroxyhepta-2,5-dienoate
null
null
null
InChI=1S/C24H19BrF2N2O4S/c1-2-32-24(31)22-21(28-19-9-3-14(26)13-18(19)27)17-8-10-20(30)29(23(17)34-22)15-4-6-16(7-5-15)33-12-11-25/h3-10,13,28H,2,11-12H2,1H3
ASIZOUYOMQYKAR-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C(S1)N(C(=O)C=C2)C3=CC=C(C=C3)OCCBr)NC4=C(C=C(C=C4)F)F
C24H19BrF2N2O4S
CCOC(=O)C1=C(C2=C(S1)N(C(=O)C=C2)C3=CC=C(C=C3)OCCBr)NC4=C(C=C(C=C4)F)F
ethyl 7-[4-(2-bromoethoxy)phenyl]-3-(2,4-difluoroanilino)-6-oxothieno[2,3-b]pyridine-2-carboxylate
ethyl 7-[4-(2-bromoethoxy)phenyl]-3-[(2,4-difluorophenyl)amino]-6-oxo-6H,7H-thieno[2,3-b]pyridine-2-carboxylate
null
{"cn":1,"us":4}
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