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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/C17H23N5O4S/c1-17(2,16(24)20-12(10-23)11-5-6-11)22-9-13(27(3,25)26)14(21-22)15-18-7-4-8-19-15/h4,7-9,11-12,23H,5-6,10H2,1-3H3,(H,20,24)
ATHAXXMZJUOTQX-UHFFFAOYSA-N
CC(C)(N1C=C(C(=N1)C1=NC=CC=N1)[S](C)(=O)=O)C(=O)NC(CO)C1CC1
C17H23N5O4S
null
null
N-(1-cyclopropyl-2-hydroxyethyl)-2-[4-methanesulfonyl-3-(pyrimidin-2-yl)-1H-pyrazol-1-yl]-2-methylpropanamide
null
null
null
InChI=1S/C44H47N9O7/c1-58-24-21-34(49-42(55)59-2)41(54)51-22-7-11-37(51)39-45-32-19-17-29(25-35(32)47-39)27-13-15-28(16-14-27)30-18-20-33-36(26-30)48-40(46-33)38-12-8-23-52(38)44(57)53(50-43(56)60-3)31-9-5-4-6-10-31/h4-6,9-10,13-20,25-26,34,37-38H,7-8,11-12,21-24H2,1-3H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t34-,37+,38...
ATHCDWVPLAKAIT-FTMYYPKXSA-N
COCC[C@@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC2=CC=C(C=C2N1)C1=CC=C(C=C1)C1=CC=C2N=C(NC2=C1)[C@@H]1CCCN1C(=O)N(NC(=O)OC)C1=CC=CC=C1
C44H47N9O7
COCCC(NC(=O)OC)C(=O)N1CCCC1C1=NC2=CC=C(C=C2N1)C1=CC=C(C=C1)C1=CC=C2N=C(NC2=C1)C1CCCN1C(=O)N(NC(=O)OC)C1=CC=CC=C1
null
methyl N-[(2R)-4-methoxy-1-[(2S)-2-[6-(4-{2-[(2S)-1-[N'-(methoxycarbonyl)-N-phenylhydrazinecarbonyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-6-yl}phenyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
null
null
null
InChI=1S/C13H10F2N2O4/c1-21-6-11-16-5-8(13(19)20)12(18)17(11)10-3-2-7(14)4-9(10)15/h2-5H,6H2,1H3,(H,19,20)
ATHFIESKGRPCTM-UHFFFAOYSA-N
COCC1=NC=C(C(O)=O)C(=O)N1C1=C(F)C=C(F)C=C1
C13H10F2N2O4
null
null
1-(2,4-difluorophenyl)-2-(methoxymethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C34H33N2.2C9H7N2.Ir/c1-22(2)24-16-17-27-30-28(24)25-14-6-7-15-26(25)32-35-29(23-12-4-3-5-13-23)31(36(30)32)34-20-10-8-18-33(27,34)19-9-11-21-34;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h3-7,12-14,16-17,22H,8-11,18-21H2,1-2H3;2*1-5,7-8H;/q3*-1;+3
ATHGHMTWZCXTQF-UHFFFAOYSA-N
CC(C)C1=C2C3=C4C5=[N](C(=C6N5C2=C(C=C1)C12CCCCC61CCCC2)C1=CC=CC=C1)[Ir+3]12([C-]5=CC=CC=C5N5C=CC=[N]15)([C-]1=CC=CC=C1N1C=CC=[N]21)[C-]4=CC=C3
C52H47IrN6
null
null
null
null
null
null
InChI=1S/C40H45N11O4/c1-25(21-41)45-34-20-35(51-37-29(23-44-51)19-28(22-42)40(48-37)55-2)43-24-33(34)39(54)46-30-7-3-26(4-8-30)13-14-49-15-17-50(18-16-49)31-9-5-27(6-10-31)32-11-12-36(52)47-38(32)53/h5-6,9-10,19-20,23-26,30,32H,3-4,7-8,11-18H2,1-2H3,(H,43,45)(H,46,54)(H,47,52,53)/t25-,26-,30-,32?/m1/s1
ATHIGKJLXNTEHO-RTWRNVPGSA-N
COC1=C(C=C2C=NN(C2=N1)C1=CC(N[C@H](C)C#N)=C(C=N1)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=CC=C(C=C2)C2CCC(=O)NC2=O)CC1)C#N
C40H45N11O4
null
null
6-{5-cyano-6-methoxy-1H-pyrazolo[3,4-b]pyridin-1-yl}-4-{[(1R)-1-cyanoethyl]amino}-N-[(1r,4r)-4-(2-{4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl}ethyl)cyclohexyl]pyridine-3-carboxamide
null
null
null
InChI=1S/C21H26N6O2/c1-4-26(5-2)20-11-8-17(13-22-20)12-21(28)24-19-14-23-27(25-19)15-16-6-9-18(29-3)10-7-16/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,24,25,28)
ATHLKXKLOQMZHK-UHFFFAOYSA-N
CCN(CC)C1=NC=C(CC(=O)NC2=NN(CC3=CC=C(OC)C=C3)N=C2)C=C1
C21H26N6O2
CCN(CC)C1=NC=C(C=C1)CC(=O)NC2=NN(N=C2)CC3=CC=C(C=C3)OC
2-[6-(diethylamino)pyridin-3-yl]-N-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]acetamide
2-[6-(diethylamino)pyridin-3-yl]-N-{2-[(4-methoxyphenyl)methyl]-2H-1,2,3-triazol-4-yl}acetamide
null
{"wo":1}
null
InChI=1S/2C7H9N.4C2H4O2.2Pd/c2*1-6-3-2-4-7(8)5-6;4*1-2(3)4;;/h2*2-5H,8H2,1H3;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4
ATHVLOXPGQDINP-UHFFFAOYSA-J
CC(=O)[O-][Pd++]1([NH2]C2=CC(C)=CC=C2)[O-]\C(C)=[O]/[Pd++]([NH2]C2=CC(C)=CC=C2)([O-]C(C)=O)[O-]\C(C)=[O]/1 |c:9,11,16,23,25,34,t:6,20,(7.47,.69,;5.98,1.09,;4.89,,;5.58,2.58,;6.67,3.67,;5.33,4.44,;4,3.67,;2.67,4.44,;1.33,3.67,;,4.44,;1.33,2.13,;2.67,1.36,;4,2.13,;7.07,5.15,;8.4,5.92,;8.2,7.45,;9.89,5.52,;10.66,4.19,;11....
C22H30N2O8Pd2
null
null
null
null
null
null
InChI=1S/C20H17FN6O4S.ClH/c1-10-5-12(32(29,30)20-24-9-25-27-20)7-13-17(10)23-8-14(19(22)28)18(13)26-11-3-4-15(21)16(6-11)31-2;/h3-9H,1-2H3,(H2,22,28)(H,23,26)(H,24,25,27);1H
ATHYBUJFHGHPPH-UHFFFAOYSA-N
Cl.COC1=C(F)C=CC(NC2=C(C=NC3=C2C=C(C=C3C)[S](=O)(=O)C2=NN=CN2)C(N)=O)=C1
C20H18ClFN6O4S
null
null
4-[(4-fluoro-3-methoxyphenyl)amino]-8-methyl-6-(4H-1,2,4-triazole-3-sulfonyl)quinoline-3-carboxamide hydrochloride
null
null
null
InChI=1S/C26H23N3O4/c30-22(28-26(9-10-26)25-13-24(14-25,15-25)23(31)32)17-5-3-4-16-8-11-29(21(16)17)12-20-27-18-6-1-2-7-19(18)33-20/h1-8,11H,9-10,12-15H2,(H,28,30)(H,31,32)
ATHZEANTLHFDAA-UHFFFAOYSA-N
C1CC1(C23CC(C2)(C3)C(=O)O)NC(=O)C4=CC=CC5=C4N(C=C5)CC6=NC7=CC=CC=C7O6
C26H23N3O4
C1CC1(C23CC(C2)(C3)C(=O)O)NC(=O)C4=CC=CC5=C4N(C=C5)CC6=NC7=CC=CC=C7O6
3-[1-[[1-(1,3-benzoxazol-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
3-(1-{1-[(1,3-benzoxazol-2-yl)methyl]-1H-indole-7-amido}cyclopropyl)bicyclo[1.1.1]pentane-1-carboxylic acid
null
null
null
InChI=1S/C16H13BrF5NO2/c1-2-24-8-9-6-23-7-12(17)14(9)15(19)11-4-3-10(5-13(11)18)25-16(20,21)22/h3-7,15H,2,8H2,1H3
ATICLFOINRULRF-UHFFFAOYSA-N
CCOCC1=CN=CC(Br)=C1C(F)C1=C(F)C=C(OC(F)(F)F)C=C1
C16H13BrF5NO2
null
null
3-bromo-5-(ethoxymethyl)-4-{fluoro[2-fluoro-4-(trifluoromethoxy)phenyl]methyl}pyridine
null
null
null
InChI=1S/C14H17NO6/c1-9-5-6-10(20-14(17)15-2)7-11(9)21-12(8-18-3)13(16)19-4/h5-8H,1-4H3,(H,15,17)
ATIDVSVYARSIDY-UHFFFAOYSA-N
CNC(=O)OC1=CC=C(C)C(OC(=COC)C(=O)OC)=C1
C14H17NO6
null
null
methyl 3-methoxy-2-{2-methyl-5-[(methylcarbamoyl)oxy]phenoxy}prop-2-enoate
null
null
null
InChI=1S/C12H12N6O/c1-19-9-4-2-8(3-5-9)18-12-10(6-16-18)11(17-13)14-7-15-12/h2-7H,13H2,1H3,(H,14,15,17)
ATIKKUWZJLPZKI-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=CC2=C1NC=NC2=NN
C12H12N6O
COC1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)NN
[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
4-hydrazinylidene-1-(4-methoxyphenyl)-1H,4H,7H-pyrazolo[3,4-d]pyrimidine
{"alternativeParents":["CHEMONTID:0004387","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000075","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0000112"],"directParent":"CHEMONTID:0002019","intermediateNodes":[...
{"ep":1,"jp":1}
null
InChI=1S/C29H28BrNO4/c1-32-26-14-6-23(7-15-26)31(24-8-16-27(33-2)17-9-24)25-10-18-29(19-11-25)35-21-3-20-34-28-12-4-22(30)5-13-28/h4-19H,3,20-21H2,1-2H3
ATIMPBHLNRGKIR-UHFFFAOYSA-N
COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(OCCCOC2=CC=C(Br)C=C2)C=C1
C29H28BrNO4
null
null
N-{4-[3-(4-bromophenoxy)propoxy]phenyl}-4-methoxy-N-(4-methoxyphenyl)aniline
null
null
null
InChI=1S/C16H11F3N6O3S/c1-2-29(27,28)14-12(23-15-21-5-3-7-24(14)15)25-8-22-10-9(13(25)26)4-6-20-11(10)16(17,18)19/h3-8H,2H2,1H3
ATIMZCPWYJAETR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC=CN12)N1C=NC2=C(N=CC=C2C1=O)C(F)(F)F
C16H11F3N6O3S
null
null
3-[3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-8-(trifluoromethyl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one
null
null
null
InChI=1S/C20H13F3N8O3S/c21-20(22,23)15-4-7-31(29-15)17-11-26-14(10-27-17)18-19(35(24,32)33)30-6-3-12(8-16(30)28-18)34-13-2-1-5-25-9-13/h1-11H,(H2,24,32,33)
ATISJMAWMOYONE-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C2C=C(OC3=CN=CC=C3)C=CN12)C1=NC=C(N=C1)N1C=CC(=N1)C(F)(F)F
C20H13F3N8O3S
null
null
7-(pyridin-3-yloxy)-2-{5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrazin-2-yl}imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C18H16F2N4O2/c1-18(26)6-9(7-18)22-17-12-8-21-3-2-10(12)16(23-24-17)11-4-13(19)14(20)5-15(11)25/h2-5,8-9,25-26H,6-7H2,1H3,(H,22,24)
ATISMJKEJDCVNU-UHFFFAOYSA-N
CC1(CC(C1)NC2=NN=C(C3=C2C=NC=C3)C4=CC(=C(C=C4O)F)F)O
C18H16F2N4O2
CC1(CC(C1)NC2=NN=C(C3=C2C=NC=C3)C4=CC(=C(C=C4O)F)F)O
4,5-difluoro-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
4,5-difluoro-2-{4-[(3-hydroxy-3-methylcyclobutyl)amino]pyrido[3,4-d]pyridazin-1-yl}phenol
null
null
null
InChI=1S/C22H38NO2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21(22(24)25-2)23-19-16-14-17-20-23;/h14,16-17,19-21H,3-13,15,18H2,1-2H3;1H/q+1;/p-1
ATISTBCKOSCSRT-UHFFFAOYSA-M
[Br-].CCCCCCCCCCCCCCC(C(=O)OC)[N+]1=CC=CC=C1
C22H38BrNO2
null
null
1-(1-methoxy-1-oxohexadecan-2-yl)pyridin-1-ium bromide
null
null
null
InChI=1S/C25H24O3/c1-28-22-14-12-20(13-15-22)23(16-17-26)25(21-10-6-3-7-11-21)24(27)18-19-8-4-2-5-9-19/h2-15,17,23,25H,16,18H2,1H3/t23-,25+/m1/s1
ATIULUCGWSRZDX-NOZRDPDXSA-N
COC1=CC=C(C=C1)[C@@H](CC=O)[C@@H](C(=O)CC1=CC=CC=C1)C1=CC=CC=C1
C25H24O3
null
null
(3S,4R)-3-(4-methoxyphenyl)-5-oxo-4,6-diphenylhexanal
null
null
null
InChI=1S/C94H133N25O28/c1-5-50(4)78(92(145)117-69(48-122)90(143)113-65(41-71(98)124)88(141)111-63(38-53-24-13-8-14-25-53)86(139)116-67(46-120)82(135)105-45-74(127)118-77(49(2)3)91(144)114-66(93(146)147)39-54-42-102-57-27-16-15-26-55(54)57)119-85(138)59(29-19-35-101-94(99)100)108-87(140)64(40-70(97)123)112-84(137)60(31-...
ATIWJWAZNXTDAO-WANQGSFRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C...
C94H133N25O28
null
null
(4S)-4-[(2S)-6-amino-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-hydroxypropanamido]-3-phenylpropanamido]acetamido}-3-phenylpropanamido]acetamido}hexanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol...
null
null
null
InChI=1S/C47H41N2O.ClH/c1-3-48-26-24-37-28-39-43(30-41(37)48)50-44-31-42-38(25-27-49(42)4-2)29-40(44)47(39)36-22-20-35(21-23-36)46(34-18-12-7-13-19-34)45(32-14-8-5-9-15-32)33-16-10-6-11-17-33;/h5-23,28-31H,3-4,24-27H2,1-2H3;1H/q+1;/p-1
ATIWOHZRHQTKDC-UHFFFAOYSA-M
[Cl-].CCN1CCC2=CC3=C(C4=CC=C(C=C4)C(=C(C4=CC=CC=C4)C4=CC=CC=C4)C4=CC=CC=C4)C4=C(C=C5N(CC)CCC5=C4)[O+]=C3C=C12
C47H41ClN2O
[Cl-].CCN1CCC2=CC3=C(C4=CC=C(C=C4)C(=C(C4=CC=CC=C4)C4=CC=CC=C4)C4=CC=CC=C4)C4=C(C=C5N(CC)CCC5=C4)[O+]=C3C=C12
null
6,18-diethyl-12-[4-(1,2,2-triphenylethenyl)phenyl]-2λ⁴-oxa-6,18-diazapentacyclo[11.7.0.0³,¹¹.0⁵,⁹.0¹⁵,¹⁹]icosa-1,3(11),4,9,12,14,19-heptaen-2-ylium chloride
null
null
null
InChI=1S/C35H41F5N4O3/c1-3-5-7-26-20-41-22-42-32(26)43(15-6-4-2)16-17-44-21-28(25-9-8-23-14-18-47-29(23)19-25)30(33(45)46)31(44)24-10-12-27(13-11-24)34(36,37)35(38,39)40/h8-13,19-20,22,28,30-31H,3-7,14-18,21H2,1-2H3,(H,45,46)/t28-,30-,31+/m1/s1
ATIZOEYGUSJMRQ-HQMADOEBSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C=C1)C(F)(F)C(F)(F)F)C(O)=O)C1=CC=C2CCOC2=C1)C1=NC=NC=C1CCCC
C35H41F5N4O3
null
null
(2R,3R,4S)-1-{2-[butyl(5-butylpyrimidin-4-yl)amino]ethyl}-4-(2,3-dihydro-1-benzofuran-6-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H21N7O4S/c1-25-20(28)27(24-23-25)15-6-5-7-18(32-4)14(15)11-31-19-21-12-26(22-19)16-9-8-13(29-2)10-17(16)30-3/h5-10,12H,11H2,1-4H3
ATJBDKYOOFSYLT-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1)N1C=NC(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)=N1
C20H21N7O4S
null
null
1-[2-({[1-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H38OSi/c1-8-12-13-14-15-18(17(7)16(5)6)19-20(9-2,10-3)11-4/h16,18H,7-15H2,1-6H3
ATJFBDVCUSXJOX-UHFFFAOYSA-N
CCCCCCC(O[Si](CC)(CC)CC)C(=C)C(C)C
C18H38OSi
null
null
triethyl[(2-methyl-3-methylidenedecan-4-yl)oxy]silane
null
null
null
InChI=1S/C21H20N6O4S/c1-12-7-5-10-17(27-21(29)26(3)24-25-27)14(12)11-31-20-23-18(13(2)32-20)15-8-6-9-16(22-15)19(28)30-4/h5-10H,11H2,1-4H3
ATJFDWUGPCEYEN-UHFFFAOYSA-N
COC(=O)C1=NC(=CC=C1)C1=C(C)SC(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=N1
C21H20N6O4S
null
null
methyl 6-(5-methyl-2-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridine-2-carboxylate
null
null
null
InChI=1S/C22H18BrF2N7O3S/c1-30-12(10-26)7-16(27-30)13-8-19(34-3)20(9-15(13)23)36-11-14-17(32-22(33)31(2)28-29-32)5-4-6-18(14)35-21(24)25/h4-9,21H,11H2,1-3H3
ATJGXXYAAFOIRH-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C(Br)C(=C1)C1=NN(C)C(=C1)C#N
C22H18BrF2N7O3S
null
null
3-[2-bromo-4-({[2-(difluoromethoxy)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-5-methoxyphenyl]-1-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C50H83N13O14/c1-8-27(6)39(61-44(71)37(52)25(2)3)46(73)59-33(23-29-16-18-30(65)19-17-29)42(69)58-34(24-36(66)67)43(70)60-38(26(4)5)45(72)62-40(28(7)64)47(74)56-31(13-9-10-20-51)41(68)57-32(14-11-21-55-50(53)54)48(75)63-22-12-15-35(63)49(76)77/h16-19,25-28,31-35,37-40,64-65H,8-15,20-24,51-52H2,1-7H3,(H,56,74)(H,...
ATJHTMSHZPOLOD-NDOYSUFSSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O
C50H83N13O14
CCC(C)C(NC(=O)C(N)C(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=O
null
(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-3-methylbutanamido]-3-hydroxybutanamido]hexanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C7H10O4Te/c1-5-3-2-4-12(5)10-6(8)7(9)11-12/h5H,2-4H2,1H3
ATJKWPKNKGUOQO-UHFFFAOYSA-N
CC1CCC[Te]11OC(=O)C(=O)O1
C7H10O4Te
null
null
6-methyl-1,4-dioxa-5λ⁴-telluraspiro[4.4]nonane-2,3-dione
null
null
null
InChI=1S/C14H26O7P2/c1-5-18-22(15,19-6-2)11-13-9-17-10-14(13)12-23(16,20-7-3)21-8-4/h9-10H,5-8,11-12H2,1-4H3
ATJOZSUJJSFSJS-UHFFFAOYSA-N
CCO[P](=O)(CC1=COC=C1C[P](=O)(OCC)OCC)OCC
C14H26O7P2
CCOP(=O)(CC1=COC=C1CP(=O)(OCC)OCC)OCC
3,4-bis(diethoxyphosphorylmethyl)furan
diethyl ({4-[(diethoxyphosphoryl)methyl]furan-3-yl}methyl)phosphonate
null
null
null
InChI=1S/C28H30N2O7/c1-3-34-22-8-7-18(10-24(22)35-4-2)25-29-14-20(26(32)30(25)19-12-28(13-19)15-36-28)27(33)37-23-11-21(31)16-5-6-17(23)9-16/h7-8,10-11,14,16-17,19H,3-6,9,12-13,15H2,1-2H3
ATJREPNDWALKOH-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=NC=C(C(=O)OC2=CC(=O)C3CCC2C3)C(=O)N1C1CC2(CO2)C1
C28H30N2O7
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-(3,4-diethoxyphenyl)-1-{1-oxaspiro[2.3]hexan-5-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C15H9BrN4OS/c1-3-11-4-5-13(21-15-17-6-10(16)7-18-15)14(20-11)12-8-22-9(2)19-12/h1,4-8H,2H3
ATKAFCWMRIWWPI-UHFFFAOYSA-N
CC1=NC(=CS1)C1=C(OC2=NC=C(Br)C=N2)C=CC(=N1)C#C
C15H9BrN4OS
null
null
5-bromo-2-{[6-ethynyl-2-(2-methyl-1,3-thiazol-4-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C18H24O3/c1-2-21-18(20)17(15-10-6-7-11-15)16(19)13-12-14-8-4-3-5-9-14/h3-5,8-9,16,19H,2,6-7,10-13H2,1H3
ATKAXIFXCADLAL-UHFFFAOYSA-N
CCOC(=O)C(C(O)CCC1=CC=CC=C1)=C1CCCC1
C18H24O3
null
null
ethyl 2-cyclopentylidene-3-hydroxy-5-phenylpentanoate
null
null
null
InChI=1S/C22H17BrFN5O/c23-21-20(25-11-12-26-21)22(30)27-10-8-15-6-7-17(14-18(15)24)29-13-9-19(28-29)16-4-2-1-3-5-16/h1-7,9,11-14H,8,10H2,(H,27,30)
ATKAYNQIZAXQEH-UHFFFAOYSA-N
FC1=C(CCNC(=O)C2=NC=CN=C2Br)C=CC(=C1)N1C=CC(=N1)C1=CC=CC=C1
C22H17BrFN5O
null
null
3-bromo-N-{2-[2-fluoro-4-(3-phenyl-1H-pyrazol-1-yl)phenyl]ethyl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C23H30N4O4/c1-31-22-19(26-10-8-16(12-26)25-9-2-3-14(24)11-25)7-6-17-20(22)27(15-4-5-15)13-18(21(17)28)23(29)30/h6-7,13-16H,2-5,8-12,24H2,1H3,(H,29,30)
ATKBRKRNPVIVCF-UHFFFAOYSA-N
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC=C1N1CCC(C1)N1CCCC(N)C1)C1CC1
C23H30N4O4
null
null
7-[3-(3-aminopiperidin-1-yl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
null
null
InChI=1S/C29H28F2N4O3/c1-5-27(36)38-26-11-17(2)29(37)28(26)25(34-35(3)4)14-22(21-10-9-20(30)13-24(21)31)23(16-33)19-8-6-7-18(12-19)15-32/h6-10,12-13,17,22-23H,5,11,14H2,1-4H3
ATKFBOSTINNZIO-UHFFFAOYSA-N
CCC(=O)OC1=C(C(CC(C(C#N)C2=CC(=CC=C2)C#N)C2=C(F)C=C(F)C=C2)=NN(C)C)C(=O)C(C)C1
C29H28F2N4O3
null
null
2-[4-cyano-4-(3-cyanophenyl)-3-(2,4-difluorophenyl)-1-(2,2-dimethylhydrazin-1-ylidene)butyl]-4-methyl-3-oxocyclopent-1-en-1-yl propanoate
null
null
null
InChI=1S/C14H16F3N3O3S/c15-14(16,17)8-9-7-10-11(24-9)18-13(22)20(12(10)21)2-1-19-3-5-23-6-4-19/h7H,1-6,8H2,(H,18,22)
ATKFRPQNTBOCFN-UHFFFAOYSA-N
FC(F)(F)CC1=CC2=C(NC(=O)N(CCN3CCOCC3)C2=O)S1
C14H16F3N3O3S
null
null
3-[2-(morpholin-4-yl)ethyl]-6-(2,2,2-trifluoroethyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
null
null
null
InChI=1S/C17H11ClFN3O4/c1-8(23)26-16-12(6-20)21-22(2)17(24)15(16)14-10-5-9(18)3-4-13(10)25-7-11(14)19/h3-5H,7H2,1-2H3
ATKGUHUZLITEMY-UHFFFAOYSA-N
CN1N=C(C#N)C(OC(C)=O)=C(C1=O)C1=C(F)COC2=CC=C(Cl)C=C12
C17H11ClFN3O4
null
null
5-(6-chloro-3-fluoro-2H-chromen-4-yl)-3-cyano-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C16H28N2O2S2/c1-6-7-8-9-11-13-12(14(19)20-10(2)3)17-15(21)18(13)16(4,5)22-11/h10-13H,6-9H2,1-5H3,(H,17,21)/t11-,12+,13+/m0/s1
ATKHZEQJXFPZBW-YNEHKIRRSA-N
[H][C@]12[C@H](CCCCC)SC(C)(C)N1C(=S)N[C@H]2C(=O)OC(C)C
C16H28N2O2S2
[H]C12C(CCCCC)SC(C)(C)N1C(=S)NC2C(=O)OC(C)C
null
propan-2-yl (1S,7R,7aS)-3,3-dimethyl-1-pentyl-5-sulfanylidene-hexahydroimidazo[1,5-c][1,3]thiazole-7-carboxylate
null
null
null
InChI=1S/C25H20N4O6/c1-13-6-14(2)22-19(7-13)23(31)24(32)29(22)11-16-10-28(27-26-16)12-20(30)18-9-15-8-17(34-3)4-5-21(15)35-25(18)33/h4-10H,11-12H2,1-3H3
ATKROAGOZBOWLW-UHFFFAOYSA-N
CC1=CC(=C2C(=C1)C(=O)C(=O)N2CC3=CN(N=N3)CC(=O)C4=CC5=C(C=CC(=C5)OC)OC4=O)C
C25H20N4O6
CC1=CC(=C2C(=C1)C(=O)C(=O)N2CC3=CN(N=N3)CC(=O)C4=CC5=C(C=CC(=C5)OC)OC4=O)C
1-[[1-[2-(6-methoxy-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]-5,7-dimethylindole-2,3-dione
1-({1-[2-(6-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methyl)-5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
null
null
null
InChI=1S/C22H16N2S3/c1-13-8-10-15(11-9-13)18-20-19(27-22(18)25-2)17(14-6-4-3-5-7-14)16(12-23)21(24)26-20/h3-11,24H,1-2H3
ATKSBNGDFTYMMY-UHFFFAOYSA-N
CSC1=C(C2=C(S1)C(C1=CC=CC=C1)=C(C#N)C(=N)S2)C1=CC=C(C)C=C1
C22H16N2S3
null
null
5-imino-3-(4-methylphenyl)-2-(methylsulfanyl)-7-phenyl-5H-thieno[3,2-b]thiopyran-6-carbonitrile
null
null
null
InChI=1S/C39H61N11O16S/c1-16(2)29(37(63)47-25(14-52)39(65)66)49-33(59)22(9-10-27(41)55)44-36(62)26(15-67)48-38(64)30(18(4)53)50-34(60)23(11-19-5-7-20(54)8-6-19)45-35(61)24(13-51)46-31(57)17(3)43-32(58)21(40)12-28(42)56/h5-8,16-18,21-26,29-30,51-54,67H,9-15,40H2,1-4H3,(H2,41,55)(H2,42,56)(H,43,58)(H,44,62)(H,45,61)(H,46...
ATKSBVKNHJGJNT-NVPHMQCGSA-N
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
C39H61N11O16S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C19H24O/c1-3-4-15-19(2,17-13-9-6-10-14-17)18(20)16-11-7-5-8-12-16/h5-14,18,20H,3-4,15H2,1-2H3/t18-,19+/m0/s1
ATKVPDWBNMBOFA-RBUKOAKNSA-N
CCCC[C@@](C)([C@@H](O)C1=CC=CC=C1)C1=CC=CC=C1
C19H24O
null
null
(1S,2R)-2-methyl-1,2-diphenylhexan-1-ol
null
null
null
InChI=1S/C20H14N4O4S2/c25-15(26)10-23-19(28)16-17(27)18-13(9-22-16)24-20(30-18)11-6-7-14(21-8-11)29-12-4-2-1-3-5-12/h1-9,27H,10H2,(H,23,28)(H,25,26)
ATKWCWBEYSCSCX-UHFFFAOYSA-N
C1=CC=C(C=C1)SC2=NC=C(C=C2)C3=NC4=CN=C(C(=C4S3)O)C(=O)NCC(=O)O
C20H14N4O4S2
C1=CC=C(C=C1)SC2=NC=C(C=C2)C3=NC4=CN=C(C(=C4S3)O)C(=O)NCC(=O)O
2-[[7-hydroxy-2-(6-phenylsulfanyl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid
2-({7-hydroxy-2-[6-(phenylsulfanyl)pyridin-3-yl]-[1,3]thiazolo[4,5-c]pyridin-6-yl}formamido)acetic acid
null
{"ca":1,"cn":3,"ep":2,"in":1,"jp":2,"no":1,"us":4,"wo":2,"za":1}
null
InChI=1S/C21H21FN2O6/c1-5-28-19-18(30-21(26)29-6-2)17(20(25)24(3)23-19)16-13(22)11-10-12-8-7-9-14(27-4)15(12)16/h7-11H,5-6H2,1-4H3
ATLAJZOYLQGPKM-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1OCC)C1=C(F)C=CC2=C1C(OC)=CC=C2
C21H21FN2O6
null
null
3-ethoxy-5-(2-fluoro-8-methoxynaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C21H15Cl2N7O4S/c1-35(33,34)16-5-3-2-4-13(16)11-9-25-21(26-10-11)28-19(32)18-27-20(23)29-30(18)15-7-6-12(22)8-14(15)17(24)31/h2-10H,1H3,(H2,24,31)(H,25,26,28,32)
ATLARDGXBFGOQP-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=CN=C(NC(=O)C2=NC(Cl)=NN2C2=C(C=C(Cl)C=C2)C(N)=O)N=C1
C21H15Cl2N7O4S
null
null
1-(2-carbamoyl-4-chlorophenyl)-3-chloro-N-[5-(2-methanesulfonylphenyl)pyrimidin-2-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C23H21ClF4N6O2/c1-12-6-5-7-18(34-22(35)32(4)30-31-34)16(12)10-36-19-8-13(2)15(9-17(19)24)21-20(25)14(3)33(29-21)11-23(26,27)28/h5-9H,10-11H2,1-4H3
ATLAWGGVGDIQTA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=NN(CC(F)(F)F)C(C)=C3F)C(C)=C2)C(C)=CC=C1
C23H21ClF4N6O2
null
null
1-[2-({2-chloro-4-[4-fluoro-5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]-5-methylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H22N4O5/c1-37-25-12-9-18(13-26(25)38-2)22-14-24(32-27(34)23(22)15-30)17-7-10-19(11-8-17)31-16-33-28(35)20-5-3-4-6-21(20)29(33)36/h3-14,31H,16H2,1-2H3,(H,32,34)
ATLBKNPWTNJWJL-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=C(C#N)C(=O)NC(=C1)C1=CC=C(NCN2C(=O)C3=CC=CC=C3C2=O)C=C1
C29H22N4O5
null
null
4-(3,4-dimethoxyphenyl)-6-(4-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]amino}phenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C18H29O3PSi/c1-18(2)14-20-22(19,21-15-18)17(23(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-12,17H,13-15H2,1-5H3/b12-9+
ATLFFIDMXMKQQL-FMIVXFBMSA-N
CC1(C)CO[P](=O)(OC1)C(C\C=C\C1=CC=CC=C1)[Si](C)(C)C
C18H29O3PSi
CC1(C)COP(=O)(OC1)C(CC=CC1=CC=CC=C1)[Si](C)(C)C
null
5,5-dimethyl-2-[(3E)-4-phenyl-1-(trimethylsilyl)but-3-en-1-yl]-1,3,2λ⁵-dioxaphosphinan-2-one
null
null
null
InChI=1S/C26H34O11S2/c1-24(2)35-22-23(36-24)37-25(17-33-38(3,27)28,18-34-39(4,29)30)26(22,32-16-21-13-9-6-10-14-21)19-31-15-20-11-7-5-8-12-20/h5-14,22-23H,15-19H2,1-4H3/t22-,23-,26-/m0/s1
ATLKRMGLVYASJC-FXSPECFOSA-N
[H][C@@]12OC(C)(C)O[C@]1([H])[C@](COCC1=CC=CC=C1)(OCC1=CC=CC=C1)C(CO[S](C)(=O)=O)(CO[S](C)(=O)=O)O2
C26H34O11S2
[H]C12OC(C)(C)OC1([H])C(COCC1=CC=CC=C1)(OCC1=CC=CC=C1)C(COS(C)(=O)=O)(COS(C)(=O)=O)O2
[(3aR,6S,6aR)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-6-phenylmethoxy-6-(phenylmethoxymethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate
[(3aR,6S,6aR)-6-(benzyloxy)-6-[(benzyloxy)methyl]-5-[(methanesulfonyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl methanesulfonate
{"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0004435","CHEMONTID:0001178","CHEMONTID:0001540","CHEMONTID:0001157","CHEMONTID:0001967","CHEMONTID:0002095","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002542","intermediateNodes":[...
null
null
InChI=1S/C9H13N5O/c1-4-15-8-6(5-10)7(11)12-9(13-8)14(2)3/h4H2,1-3H3,(H2,11,12,13)
ATLMUBMRIXDWHO-UHFFFAOYSA-N
CCOC1=NC(=NC(=C1C#N)N)N(C)C
C9H13N5O
CCOC1=NC(=NC(=C1C#N)N)N(C)C
4-amino-2-(dimethylamino)-6-ethoxypyrimidine-5-carbonitrile
4-amino-2-(dimethylamino)-6-ethoxypyrimidine-5-carbonitrile
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003901","intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C15H20N2O4/c1-9-5-10(2)13(21-8-11-7-20-11)6-12(9)14(17-19-4)15(18)16-3/h5-6,11H,7-8H2,1-4H3,(H,16,18)
ATLOXXLJQFWVNX-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=CC(OCC2CO2)=C(C)C=C1C
C15H20N2O4
null
null
2-{2,4-dimethyl-5-[(oxiran-2-yl)methoxy]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C25H21F6N5O4/c1-12(2)15-7-6-8-19(36-23(37)35(5)33-34-36)17(15)11-38-20-9-13(3)16(10-18(20)24(26,27)28)21-22(39-14(4)32-21)40-25(29,30)31/h6-10H,1,11H2,2-5H3
ATLPLMOQNWKCAD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(OC(F)(F)F)OC(C)=N3)C(C)=C2)C(F)(F)F)C(=CC=C1)C(C)=C
C25H21F6N5O4
null
null
1-methyl-4-[2-({5-methyl-4-[2-methyl-5-(trifluoromethoxy)-1,3-oxazol-4-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H27BrN6O3/c1-35-20-11-9-18(10-12-20)29-23-21(26)16-28-25(31-23)30-19-7-5-17(6-8-19)24(34)27-13-3-15-32-14-2-4-22(32)33/h5-12,16H,2-4,13-15H2,1H3,(H,27,34)(H2,28,29,30,31)
ATLQNJKHTYSMEM-UHFFFAOYSA-N
COC1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(=O)NCCCN3CCCC3=O)=NC=C2Br)C=C1
C25H27BrN6O3
null
null
4-({5-bromo-4-[(4-methoxyphenyl)amino]pyrimidin-2-yl}amino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
null
null
null
InChI=1S/C40H49FO5/c1-4-6-8-10-11-12-13-14-16-18-29-19-22-32-33-23-20-30(26-35(33)38(42)34(32)25-29)40(44)46-37-24-21-31(27-36(37)41)39(43)45-28(3)17-15-9-7-5-2/h19-28H,4-18H2,1-3H3
ATLRIQMNHMELKF-UHFFFAOYSA-N
CCCCCCCCCCCC1=CC=C2C3=CC=C(C=C3C(=O)C2=C1)C(=O)OC1=C(F)C=C(C=C1)C(=O)OC(C)CCCCCC
C40H49FO5
CCCCCCCCCCCC1=CC=C2C3=CC=C(C=C3C(=O)C2=C1)C(=O)OC1=C(F)C=C(C=C1)C(=O)OC(C)CCCCCC
null
2-fluoro-4-[(octan-2-yloxy)carbonyl]phenyl 9-oxo-7-undecyl-9H-fluorene-2-carboxylate
null
null
null
InChI=1S/C22H17F5N4O4/c1-11-7-12(19-16(24)10-35-20(19)33-3)15(23)8-18(11)34-9-13-14(22(25,26)27)5-4-6-17(13)31-21(32)30(2)28-29-31/h4-8,10H,9H2,1-3H3
ATLWFNHCPAMBAL-UHFFFAOYSA-N
COC1=C(C(F)=CO1)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1F
C22H17F5N4O4
null
null
1-(2-{[5-fluoro-4-(4-fluoro-2-methoxyfuran-3-yl)-2-methylphenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H5Cl5O3S/c1-20-7-3-5(15)9(18)13-11(7)21-10-6(16)2-4(14)8(17)12(10)22(13)19/h2-3H,1H3
ATLYJJKBGBQJSB-UHFFFAOYSA-N
COC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3[S](=O)C2=C(Cl)C(Cl)=C1
C13H5Cl5O3S
null
null
1,2,4,8,9-pentachloro-6-methoxy-10λ⁴-phenoxathiin-10-one
null
null
null
InChI=1S/C13H19ClN4O/c14-10-8-11(15)13(16-9-10)17-12(19)4-7-18-5-2-1-3-6-18/h8-9H,1-7,15H2,(H,16,17,19)
ATLYKSRBZUYGEF-UHFFFAOYSA-N
NC1=C(NC(=O)CCN2CCCCC2)N=CC(Cl)=C1
C13H19ClN4O
null
null
N-(3-amino-5-chloropyridin-2-yl)-3-(piperidin-1-yl)propanamide
null
null
null
InChI=1S/2C27H25F2N2.C20H14N3.Ir/c2*1-17(2)23-12-20(19-8-6-5-7-9-19)13-24(18(3)4)27(23)21-15-30-31(16-21)26-11-10-22(28)14-25(26)29;1-12-8-9-14-17(11-12)23-19-13(2)5-3-7-16(19)22-20(23)15-6-4-10-21-18(14)15;/h2*5-10,12-18H,1-4H3;3-5,7-11H,1-2H3;/q3*-1;+3
ATMAFVBYVOTHEH-UHFFFAOYSA-N
C1=CC=CC=C1C1=CC(=C(C2=CN3[N]([Ir+3]45([C-]6=CC=NC7=C6C6=[N]4C4=CC=CC(C)=C4N6C4=CC(=CC=C74)C)([C-]4=CC(=CC(F)=C34)F)[C-]3=CC(=CC(F)=C3N3[N]5=CC(C4=C(C=C(C=C4C(C)C)C4=CC=CC=C4)C(C)C)=C3)F)=C2)C(=C1)C(C)C)C(C)C
C74H64F4IrN7
null
null
null
null
null
null
InChI=1S/C13H8BrN5O4S/c1-22-12-8(6-17-24-12)11-9(2-3-10(14)18-11)23-13-15-4-7(5-16-13)19(20)21/h2-6H,1H3
ATMGEMPJHPFGEK-UHFFFAOYSA-N
COC1=C(C=NS1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=CC(Br)=N1
C13H8BrN5O4S
null
null
2-{[6-bromo-2-(5-methoxy-1,2-thiazol-4-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C21H13F3N4OS/c1-2-15-8-9-17(29-20-25-10-14(11-26-20)21(22,23)24)19(27-15)18-16(12-30-28-18)13-6-4-3-5-7-13/h2-12H,1H2
ATMHQMHWUAKUEF-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=C(C=C)C=C2)C2=NSC=C2C2=CC=CC=C2)N=C1
C21H13F3N4OS
FC(F)(F)C1=CN=C(OC2=C(N=C(C=C)C=C2)C2=NSC=C2C2=CC=CC=C2)N=C1
null
2-{[6-ethenyl-2-(4-phenyl-1,2-thiazol-3-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C30H24N2O8S/c1-17-18(2)32(34)29(31(17)16-19-9-5-4-6-10-19)25-26-28(21-11-7-8-12-22(21)39-30(26)33)40-27(25)20-13-14-23(38-3)24(15-20)41(35,36)37/h4-15H,16H2,1-3H3,(H,35,36,37)
ATMIZOUWRHOPLX-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C1=C(C2=[N](=O)C(C)=C(C)N2CC2=CC=CC=C2)C2=C(O1)C1=CC=CC=C1OC2=O)[S](O)(=O)=O
C30H24N2O8S
null
null
5-[3-(3-benzyl-4,5-dimethyl-1-oxo-3H-1λ⁵-imidazol-2-yl)-4-oxo-4H-furo[3,2-c]chromen-2-yl]-2-methoxybenzene-1-sulfonic acid
null
null
null
InChI=1S/C22H18FN3O2S/c23-18-3-1-16(2-4-18)14-28-26-20(11-17-12-24-15-25-13-17)21-6-5-19(29-21)7-8-22(27)9-10-22/h1-6,12-13,15,27H,9-11,14H2
ATMOIHCXSQALEJ-UHFFFAOYSA-N
OC1(CC1)C#CC1=CC=C(S1)C(CC1=CN=CN=C1)=NOCC1=CC=C(F)C=C1
C22H18FN3O2S
null
null
1-{2-[5-(1-{[(4-fluorophenyl)methoxy]imino}-2-(pyrimidin-5-yl)ethyl)thiophen-2-yl]ethynyl}cyclopropan-1-ol
null
null
null
InChI=1S/C10H12ClN/c1-3-10(11)12(2)9-7-5-4-6-8-9/h3-8H,1-2H3/b10-3-
ATMOTTRVNZXTEZ-KMKOMSMNSA-N
C/C=C(\N(C)C1=CC=CC=C1)/Cl
C10H12ClN
CC=C(N(C)C1=CC=CC=C1)Cl
N-[(E)-1-chloroprop-1-enyl]-N-methylaniline
N-[(1E)-1-chloroprop-1-en-1-yl]-N-methylaniline
null
null
null
InChI=1S/C12H6BrF2N5O2/c13-8-2-1-7(9(19-8)11-20-18-5-21-11)22-12-16-3-6(4-17-12)10(14)15/h1-5,10H
ATMRGLZVLWCSKF-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=C(Br)C=C2)C2=NN=CO2)N=C1
C12H6BrF2N5O2
null
null
2-{[6-bromo-2-(1,3,4-oxadiazol-2-yl)pyridin-3-yl]oxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C26H30ClFN4O3.C2HF3O2/c27-20-7-4-8-21(28)25(20)26(35)32-15-18-13-31(14-19(18)16-32)12-11-22(17-5-2-1-3-6-17)30-24(34)10-9-23(29)33;3-2(4,5)1(6)7/h1-8,18-19,22H,9-16H2,(H2,29,33)(H,30,34);(H,6,7)/t18-,19+,22-;/m0./s1
ATNAHAXQZSAXFE-IVQNGODSSA-N
OC(=O)C(F)(F)F.[H][C@@]12CN(CC[C@H](NC(=O)CCC(N)=O)C3=CC=CC=C3)C[C@]1([H])CN(C2)C(=O)C1=C(Cl)C=CC=C1F
C28H31ClF4N4O5
null
null
N'-[(1S)-3-[(3aR,6aS)-5-(2-chloro-6-fluorobenzoyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]butanediamide; trifluoroacetic acid
null
null
null
InChI=1S/C15H21NO2/c1-9(2)11-6-10(3)13(17)7-12(11)14-16-15(4,5)8-18-14/h6-7,9,17H,8H2,1-5H3
ATNJIRJUTZTQHI-UHFFFAOYSA-N
CC(C)C1=C(C=C(O)C(C)=C1)C1=NC(C)(C)CO1
C15H21NO2
null
null
5-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methyl-4-(propan-2-yl)phenol
null
null
null
InChI=1S/C15H18N4O3S/c20-15(17-11-6-4-5-7-11)14-13(10-16-18-14)19-23(21,22)12-8-2-1-3-9-12/h1-3,8-11,19H,4-7H2,(H,16,18)(H,17,20)
ATNKKAVHALNYCF-UHFFFAOYSA-N
C1CCC(C1)NC(=O)C2=C(C=NN2)NS(=O)(=O)C3=CC=CC=C3
C15H18N4O3S
C1CCC(C1)NC(=O)C2=C(C=NN2)NS(=O)(=O)C3=CC=CC=C3
4-(benzenesulfonamido)-N-cyclopentyl-1H-pyrazole-5-carboxamide
4-benzenesulfonamido-N-cyclopentyl-1H-pyrazole-3-carboxamide
null
{"ep":1}
null
InChI=1S/C81H127N19O34/c1-12-36(6)61(97-69(121)45(16-13-14-24-82)87-67(119)44(83)28-56(108)109)80(132)100-25-15-17-54(100)76(128)92-47(26-34(2)3)70(122)94-53(33-102)75(127)95-52(32-101)74(126)91-50(30-58(112)113)73(125)96-60(35(4)5)77(129)85-37(7)64(116)84-38(8)65(117)98-62(40(10)103)78(130)86-39(9)66(118)99-63(41(11)1...
ATNLTNXWXFSJCI-VVWJWKCNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H...
C81H127N19O34
CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxyp...
null
null
null
InChI=1S/C13H15IN4O3/c1-7-6-21-4-3-18(7)9-5-8(13(19)20-2)10-11(15-9)12(14)17-16-10/h5,7H,3-4,6H2,1-2H3,(H,16,17)/t7-/m1/s1
ATNQJSKBCATIMS-SSDOTTSWSA-N
C[C@@H]1COCCN1C2=NC3=C(NN=C3C(=C2)C(=O)OC)I
C13H15IN4O3
CC1COCCN1C2=NC3=C(NN=C3C(=C2)C(=O)OC)I
methyl 3-iodo-5-[(3R)-3-methylmorpholin-4-yl]-2H-pyrazolo[4,3-b]pyridine-7-carboxylate
methyl 3-iodo-5-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[4,3-b]pyridine-7-carboxylate
null
null
null
InChI=1S/C30H30ClFN6O3/c1-21(18-39-2)33-14-15-41-38-27(7-5-12-32)22-8-10-28-25(16-22)30(36-20-35-28)37-23-9-11-29(26(31)17-23)40-19-24-6-3-4-13-34-24/h3-4,6,8-11,13,16-17,20-21,33H,12,14-15,18-19H2,1-2H3,(H,35,36,37)/b38-27+/t21-/m0/s1
ATNRCXAIKNKBKE-YVPPTKHGSA-N
COC[C@H](C)NCCO\N=C(/C#CCF)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC=CC=N2)C=C1
C30H30ClFN6O3
null
null
N-{3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}-6-[(4S,9Z)-13-fluoro-4-methyl-2,8-dioxa-5,9-diazatridec-9-en-11-yn-10-yl]quinazolin-4-amine
null
null
null
InChI=1S/C17H16F3N3O4S2/c1-9(2)4-26-15(24)14-21-11(8-29-14)6-25-5-10-3-12(28-7-10)13-22-16(27-23-13)17(18,19)20/h3,7-9H,4-6H2,1-2H3
ATNVSIWOUBOOJK-UHFFFAOYSA-N
CC(C)COC(=O)C1=NC(COCC2=CSC(=C2)C2=NOC(=N2)C(F)(F)F)=CS1
C17H16F3N3O4S2
null
null
2-methylpropyl 4-[({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl}methoxy)methyl]-1,3-thiazole-2-carboxylate
null
null
null
InChI=1S/C15H14ClN3OS/c1-8-10(3)21-15(17-8)19-14(20)13(9(2)18-19)11-6-4-5-7-12(11)16/h4-7,20H,1-3H3
ATNXOTSPZQPVFV-UHFFFAOYSA-N
CC1=C(C)N=C(S1)N1N=C(C)C(=C1O)C1=C(Cl)C=CC=C1
C15H14ClN3OS
null
null
4-(2-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C16H16ClFN2O3/c1-10-4-5-13(20-14(17)8-15(18)19-20)7-11(10)6-12(9-22-2)16(21)23-3/h4-5,7-9H,6H2,1-3H3/b12-9+
ATOCSBRFQUJCGU-FMIVXFBMSA-N
CO\C=C(/CC1=C(C)C=CC(=C1)N1N=C(F)C=C1Cl)C(=O)OC
C16H16ClFN2O3
null
null
methyl (2E)-2-{[5-(5-chloro-3-fluoro-1H-pyrazol-1-yl)-2-methylphenyl]methyl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C12H13F3N4OS2/c1-3-11(7-17,22(20)5-4-12(13,14)15)8(2)10-18-9(6-16)21-19-10/h8H,3-5H2,1-2H3
ATOJCJAIBCBXCF-UHFFFAOYSA-N
CCC(C#N)(C(C)C1=NSC(=N1)C#N)[S](=O)CCC(F)(F)F
C12H13F3N4OS2
null
null
3-[1-cyano-1-ethyl-1-(3,3,3-trifluoropropanesulfinyl)propan-2-yl]-1,2,4-thiadiazole-5-carbonitrile
null
null
null
InChI=1S/C24H19ClN4O4/c1-3-19(30)27-20-21(25)29(24(33)28(2)23(20)32)14-8-10-16-9-7-13-18(15-16)26-22(31)17-11-5-4-6-12-17/h3-7,9,11-13,15H,1,14H2,2H3,(H,26,31)(H,27,30)
ATOKTSHPFWMAKK-UHFFFAOYSA-N
CN1C(=O)N(CC#CC2=CC(NC(=O)C3=CC=CC=C3)=CC=C2)C(Cl)=C(NC(=O)C=C)C1=O
C24H19ClN4O4
null
null
N-(3-{3-[6-chloro-3-methyl-2,4-dioxo-5-(prop-2-enamido)-1,2,3,4-tetrahydropyrimidin-1-yl]prop-1-yn-1-yl}phenyl)benzamide
null
null
null
InChI=1S/C15H12F4N4O3S2/c16-11-7-9(28-14(27)22-5-3-8(4-6-22)23(24)25)1-2-10(11)12-20-13(26-21-12)15(17,18)19/h1-2,7-8H,3-6H2
ATOMQYAIQUQNNQ-UHFFFAOYSA-N
FC1=C(C=CC(SC(=S)N2CCC(CC2)[N](=O)=O)=C1)C1=NOC(=N1)C(F)(F)F
C15H12F4N4O3S2
null
null
3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl 4-nitropiperidine-1-carbodithioate
null
null
null
InChI=1S/C20H24O3S2/c1-3-4-12-24-20-11-10-15(2)13-18(20)25(22,23)17(19(20)21)14-16-8-6-5-7-9-16/h5-10,14,18H,3-4,11-13H2,1-2H3
ATOOQTTYCQFXAP-UHFFFAOYSA-N
CCCCSC12CC=C(C)CC1[S](=O)(=O)C(=CC1=CC=CC=C1)C2=O
C20H24O3S2
null
null
3a-(butylsulfanyl)-6-methyl-2-(phenylmethylidene)-2,3,3a,4,7,7a-hexahydro-1λ⁶-benzothiophene-1,1,3-trione
null
null
null
InChI=1S/C10H22I2Si3/c1-13(2,7-9-14(3,4)11)8-10-15(5,6)12/h7-10H,1-6H3/b9-7+,10-8+
ATOTVOZXYHKZDL-FIFLTTCUSA-N
C[Si](C)(I)\C=C\[Si](C)(C)\C=C\[Si](C)(C)I
C10H22I2Si3
C[Si](C)(I)C=C[Si](C)(C)C=C[Si](C)(C)I
null
bis[(E)-2-(iododimethylsilyl)ethenyl]dimethylsilane
null
null
null
InChI=1S/C20H32/c1-13(2)9-10-18-19(15(5)6)11-17(14(3)4)12-20(18)16(7)8/h9,11-12,14-16H,10H2,1-8H3
ATOWPHKMEHWIFS-UHFFFAOYSA-N
CC(C)C1=CC(C(C)C)=C(CC=C(C)C)C(=C1)C(C)C
C20H32
CC(C)C1=CC(=C(C(=C1)C(C)C)CC=C(C)C)C(C)C
2-(3-methylbut-2-enyl)-1,3,5-tri(propan-2-yl)benzene
2-(3-methylbut-2-en-1-yl)-1,3,5-tris(propan-2-yl)benzene
{"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004477","CHEMONTID:0004622","CHEMONTID:0002840"],"directParent":"CHEMONTID:0000051","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001549",...
null
null
InChI=1S/C14H17F2NO3S/c1-7(9-3-4-11(15)12(16)5-9)10(6-21)13(18)17-8(2)14(19)20/h3-5,7-8,10,21H,6H2,1-2H3,(H,17,18)(H,19,20)/t7-,8+,10+/m1/s1
ATOXZPUMMFMOBZ-WEDXCCLWSA-N
C[C@H](NC(=O)[C@@H](CS)[C@H](C)C1=CC(F)=C(F)C=C1)C(O)=O
C14H17F2NO3S
CC(NC(=O)C(CS)C(C)C1=CC(F)=C(F)C=C1)C(O)=O
null
(2S)-2-[(2S,3S)-3-(3,4-difluorophenyl)-2-(sulfanylmethyl)butanamido]propanoic acid
null
null
null
InChI=1S/C37H41N3O4/c1-9-21-37(10-2,39(6)7)35(42)26-14-20-32-30(24-26)29-23-25(34(41)36(3,38(4)5)33-12-11-22-44-33)13-19-31(29)40(32)27-15-17-28(43-8)18-16-27/h9,11-20,22-24H,1,10,21H2,2-8H3
ATOYMYYJVUEQSX-UHFFFAOYSA-N
CCC(CC=C)(N(C)C)C(=O)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C(=O)C(C)(N(C)C)C1=CC=CO1)C1=CC=C(OC)C=C1
C37H41N3O4
null
null
2-(dimethylamino)-1-{6-[2-(dimethylamino)-2-(furan-2-yl)propanoyl]-9-(4-methoxyphenyl)-9H-carbazol-3-yl}-2-ethylpent-4-en-1-one
null
null
null
InChI=1S/C19H16F3N7O3S2/c1-28-18(30)29(27-26-28)13-4-3-5-15(34-19(20,21)22)11(13)8-32-17-25-12(9-33-17)10-7-24-16(23)6-14(10)31-2/h3-7,9H,8H2,1-2H3,(H2,23,24)
ATPCAMIASCGTMJ-UHFFFAOYSA-N
COC1=CC(N)=NC=C1C1=CSC(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)=N1
C19H16F3N7O3S2
null
null
1-[2-({[4-(6-amino-4-methoxypyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H17Cl2F6N5OS/c1-3-12-7-8-18(33-21(12)24(30,31)32)13-9-15(23(27,28)29)20(10-17(13)26)39-11-14-16(25)5-4-6-19(14)37-22(38)36(2)34-35-37/h4-10H,3,11H2,1-2H3
ATPCGQFVJUJPLS-UHFFFAOYSA-N
CCC1=CC=C(N=C1C(F)(F)F)C1=CC(=C(SCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C24H17Cl2F6N5OS
null
null
1-{3-chloro-2-[({5-chloro-4-[5-ethyl-6-(trifluoromethyl)pyridin-2-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H13F3N4S2/c1-2-3-13-4-6-15(26-13)17(18(20,21)12-8-22-11-23-9-12)25-24-10-14-5-7-16(19)27-14/h4-9,11,24H,10H2,1H3
ATPFFZWMXRMGQP-UHFFFAOYSA-N
CC#CC1=CC=C(S1)C(=NNCC1=CC=C(F)S1)C(F)(F)C1=CN=CN=C1
C18H13F3N4S2
CC#CC1=CC=C(S1)C(=NNCC1=CC=C(F)S1)C(F)(F)C1=CN=CN=C1
null
5-(1,1-difluoro-2-{2-[(5-fluorothiophen-2-yl)methyl]hydrazin-1-ylidene}-2-[5-(prop-1-yn-1-yl)thiophen-2-yl]ethyl)pyrimidine
null
null
null
InChI=1S/C39H45N2.2C14H11N2.Ir/c1-23(2)30-22-31(24(3)4)33-35-32(30)28-18-12-13-19-29(28)37-40-34(27-16-10-9-11-17-27)36(41(35)37)39(26(7)8)21-15-14-20-38(33,39)25(5)6;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h9-13,16-18,22-26H,14-15,20-21H2,1-8H3;2*2-7,9-10H,1H3;/q-1;2*-3;+7
ATPGBVMAUJOVFO-UHFFFAOYSA-N
C12=C3C4(C(C(C)C)(CCCC4)C4=C([N]5=C(N14)C1=C(C2=C(C=C3C(C)C)C(C)C)C=CC=[C-]1[Ir+7]512=3=[C--]4N(C5=CC=CC=C5N4C4=CC=CC=[C-]14)C)C1=CC=CC=C1)C(C)C.C1=C([C-]2=CC=C1)N1[C--]=3N(C2=CC=CC=C12)C
C67H67IrN6
null
null
10',10''-dimethyl-15-phenyl-4,6,8,13-tetrakis(propan-2-yl)-16λ⁵-spiro[1,16λ⁵-diaza-17-iridaheptacyclo[12.10.0.0²,⁷.0³,²².0⁸,¹³.0¹⁶,²⁴.0¹⁸,²³]tetracosane-17,8':16,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-2(7),2',2'',3,4',4'',5,6',6'',9'(17),9''(17),11',11'',13',13'',14,15',15'',16(24),18,20,...
null
null
null
InChI=1S/C18H22N2O/c1-3-19(4-2)18(17-13-9-6-10-14-17)20(21)15-16-11-7-5-8-12-16/h5-15,18H,3-4H2,1-2H3
ATPHATXUBLBKHO-UHFFFAOYSA-N
CCN(CC)C(C1=CC=CC=C1)[N](=O)=CC1=CC=CC=C1
C18H22N2O
null
null
N-[(diethylamino)(phenyl)methyl]-1-phenylmethanimine oxide
null
null
null
InChI=1S/C54H31NS3/c1-4-14-41-37(11-1)40-31-36(29-30-42(40)54(41)43-15-5-9-19-47(43)56-48-20-10-6-16-44(48)54)34-23-21-32(22-24-34)33-25-27-35(28-26-33)51-49-38-12-2-7-17-45(38)57-52(49)50-39-13-3-8-18-46(39)58-53(50)55-51/h1-31H
ATPIVSRPYJEMJG-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1N=C(C1=C2SC2=CC=CC=C12)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C21C2=CC=CC=C2SC2=CC=CC=C12
C54H31NS3
S1C2=CC=CC=C2C2=C1N=C(C1=C2SC2=CC=CC=C12)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C21C2=CC=CC=C2SC2=CC=CC=C12
null
12-(4'-{spiro[fluorene-9,9'-thioxanthen]-3-yl}-[1,1'-biphenyl]-4-yl)-9,20-dithia-11-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
null
null
null
InChI=1S/C30H38B2N2O4/c1-27(2)28(3,4)36-31(35-27)23-19-24(32-37-29(5,6)30(7,8)38-32)26(34-22-17-13-10-14-18-22)20-25(23)33-21-15-11-9-12-16-21/h9-20,33-34H,1-8H3
ATPRSUJVPJKFNY-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC(B2OC(C)(C)C(C)(C)O2)=C(NC2=CC=CC=C2)C=C1NC1=CC=CC=C1
C30H38B2N2O4
CC1(C)OB(OC1(C)C)C1=CC(B2OC(C)(C)C(C)(C)O2)=C(NC2=CC=CC=C2)C=C1NC1=CC=CC=C1
null
N1,N3-diphenyl-4,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine
null
null
null
InChI=1S/C19H18F3N7O2/c1-28-16(18(30)26-13-2-4-24-25-9-13)7-17(27-28)29-5-3-14(11-29)31-15-6-12(8-23-10-15)19(20,21)22/h2,4,6-10,14H,3,5,11H2,1H3,(H,24,26,30)/t14-/m0/s1
ATPUMHVJLKSHBS-AWEZNQCLSA-N
CN1N=C(C=C1C(=O)NC1=CN=NC=C1)N1CC[C@@H](C1)OC1=CN=CC(=C1)C(F)(F)F
C19H18F3N7O2
CN1N=C(C=C1C(=O)NC1=CN=NC=C1)N1CCC(C1)OC1=CN=CC(=C1)C(F)(F)F
null
1-methyl-N-(pyridazin-4-yl)-3-[(3S)-3-{[5-(trifluoromethyl)pyridin-3-yl]oxy}pyrrolidin-1-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C21H20O3S/c1-15-9-14-19(25-15)21(20(22)24-3,16-7-5-4-6-8-16)17-10-12-18(23-2)13-11-17/h4-14H,1-3H3
ATPVOCSLDAGWHQ-UHFFFAOYSA-N
CC1=CC=C(S1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C(=O)OC
C21H20O3S
CC1=CC=C(S1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C(=O)OC
methyl 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetate
methyl 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003481","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C21H17Cl3F2O3S/c1-20(2)18(24)17(19(27)21(3,4)30(20,28)29)12-8-11(13(22)9-14(12)23)10-5-6-15(25)16(26)7-10/h5-9H,1-4H3
ATPWUNBBDGJVST-UHFFFAOYSA-N
CC1(C)C(Cl)=C(C2=CC(=C(Cl)C=C2Cl)C2=CC(F)=C(F)C=C2)C(=O)C(C)(C)[S]1(=O)=O
C21H17Cl3F2O3S
null
null
5-chloro-4-{4,6-dichloro-3',4'-difluoro-[1,1'-biphenyl]-3-yl}-2,2,6,6-tetramethyl-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C21H17BrF6N4O/c1-30-19(25)16(17(29-30)21(26,27)28)20(33)32(13-3-4-13)9-11-2-5-14(22)15(8-11)31-7-6-12(10-31)18(23)24/h2,5-8,10,13,18H,3-4,9H2,1H3
ATPWZHRGPYNTJX-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=CC(N3C=CC(=C3)C(F)F)=C(Br)C=C2)C2CC2)=C1F)C(F)(F)F
C21H17BrF6N4O
null
null
N-({4-bromo-3-[3-(difluoromethyl)-1H-pyrrol-1-yl]phenyl}methyl)-N-cyclopropyl-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C13H10NOS.C10H8N2.Zn/c15-12-7-3-1-5-10(12)9-14-11-6-2-4-8-13(11)16;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-9,15H;1-8H;/q-1;;+2/p-1
ATPXMCFJXJWOMI-UHFFFAOYSA-M
[O-]1C2=CC=CC=C2C=[N]2C3=CC=CC=C3[S-][Zn++]121[N]2=CC=CC=C2C2=CC=CC=[N]12 |c:3,5,12,14,23,25,30,t:1,8,10,21,28,32,(6.59,4.62,;7.2,3.19,;8.74,3.19,;9.51,1.87,;8.69,.55,;7.2,.55,;6.43,1.87,;4.89,1.87,;3.96,3.08,;2.64,2.31,;2.64,.77,;1.32,,;,.77,;,2.31,;1.32,3.08,;1.32,4.62,;3.96,6.15,;5.44,8.79,;6.98,8.79,;7.75,10.11,;6....
C23H17N3OSZn
null
null
null
null
null
null
InChI=1S/C18H11Cl3N2OS/c19-17(20)15-10-4-5-11(15)14-8(10)2-1-3-9(14)12(6-22)16(24)13-7-23-25-18(13)21/h1-3,7,10-12H,4-5H2
ATQFNJONJGEANV-UHFFFAOYSA-N
ClC(Cl)=C1C2CCC1C1=C(C=CC=C21)C(C#N)C(=O)C1=C(Cl)SN=C1
C18H11Cl3N2OS
ClC(Cl)=C1C2CCC1C1=C(C=CC=C21)C(C#N)C(=O)C1=C(Cl)SN=C1
null
3-(5-chloro-1,2-thiazol-4-yl)-2-[11-(dichloromethylidene)tricyclo[6.2.1.0²,⁷]undeca-2,4,6-trien-3-yl]-3-oxopropanenitrile
null
null
null
InChI=1S/C59H49N/c1-5-16-44(17-6-1)45-28-30-46(31-29-45)53-36-54-52-26-13-14-27-55(52)59(47-18-7-2-8-19-47,48-20-9-3-10-21-48)56(54)37-57(53)60(50-23-11-4-12-24-50)51-25-15-22-49(35-51)58-38-41-32-42(39-58)34-43(33-41)40-58/h1-31,35-37,41-43H,32-34,38-40H2
ATQIRTCKRTZLJQ-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)C1=CC=CC(=C1)N(C1=CC=CC=C1)C1=C(C=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C59H49N
null
null
N-[3-(adamantan-1-yl)phenyl]-3-{[1,1'-biphenyl]-4-yl}-N,9,9-triphenyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C20H13ClF5N5O3S/c1-2-35(33,34)14-4-3-12(13-9-11(21)5-7-27-13)28-17(14)30-8-6-16-29-15(10-31(16)18(30)32)19(22,23)20(24,25)26/h3-10H,2H2,1H3
ATQLDYAHHXDMEB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC(Cl)=CC=N1)N1C=CC2=NC(=CN2C1=O)C(F)(F)C(F)(F)F
C20H13ClF5N5O3S
null
null
6-[4'-chloro-5-(ethanesulfonyl)-[2,2'-bipyridin]-6-yl]-2-(1,1,2,2,2-pentafluoroethyl)-5H,6H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C33H35Cl2N5O5/c1-20-15-29(36-19-28(20)38(6)30(41)21-7-9-24(34)25(35)17-21)44-23-8-10-26-22(16-23)18-27(37(26)5)31(42)39-11-13-40(14-12-39)32(43)45-33(2,3)4/h7-10,15-19H,11-14H2,1-6H3
ATQMZAUTTOKJPU-UHFFFAOYSA-N
CC1=CC(=NC=C1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl)OC3=CC4=C(C=C3)N(C(=C4)C(=O)N5CCN(CC5)C(=O)OC(C)(C)C)C
C33H35Cl2N5O5
CC1=CC(=NC=C1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl)OC3=CC4=C(C=C3)N(C(=C4)C(=O)N5CCN(CC5)C(=O)OC(C)(C)C)C
tert-butyl 4-[5-[[5-[(3,4-dichlorobenzoyl)-methylamino]-4-methyl-2-pyridinyl]oxy]-1-methylindole-2-carbonyl]piperazine-1-carboxylate
tert-butyl 4-(1-methyl-5-{[4-methyl-5-(N-methyl3,4-dichlorobenzamido)pyridin-2-yl]oxy}-1H-indole-2-carbonyl)piperazine-1-carboxylate
null
{"ep":1,"us":2}
null
InChI=1S/C14H5BrF8IN/c15-8-4-25-5-10(24)11(8)12(17,18)7-2-1-6(3-9(7)16)13(19,20)14(21,22)23/h1-5H
ATQNBLYCPXQOOQ-UHFFFAOYSA-N
FC1=C(C=CC(=C1)C(F)(F)C(F)(F)F)C(F)(F)C1=C(I)C=NC=C1Br
C14H5BrF8IN
null
null
3-bromo-4-{difluoro[2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl}-5-iodopyridine
null
null
null
InChI=1S/C24H25F3N6O2S/c1-6-17-12-18(32-15(3)14(2)28-16(32)4)10-11-21(17)35-13-19-20(33-23(34)31(5)29-30-33)8-7-9-22(19)36-24(25,26)27/h7-12H,6,13H2,1-5H3
ATQNCFOTHJMMSN-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=CC(=C1)N1C(C)=NC(C)=C1C
C24H25F3N6O2S
null
null
1-(2-{[2-ethyl-4-(2,4,5-trimethyl-1H-imidazol-1-yl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H21Cl3F6N6O8S/c1-4-52(48)18-16(19-39-23(51-42-19)28(35,36)37)41-43(17-14(30)9-11(10-15(17)31)27(32,33)34)20(18)40-25(46)50-22(49-24(45)26(2,3)47)21(44)38-13-7-5-12(29)6-8-13/h5-10,22,47H,4H2,1-3H3,(H,38,44)(H,40,46)
ATQQZAZOHHQHDX-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C(C)(C)O)C(=O)NC2=CC=C(Cl)C=C2)N(N=C1C1=NOC(=N1)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C28H21Cl3F6N6O8S
null
null
[(4-chlorophenyl)carbamoyl][({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]methyl 2-hydroxy-2-methylpropanoate
null
null
null
InChI=1S/C13H11ClFNO3/c14-9-3-7(4-10(15)5-9)11-6-13(12(17)18,19-16-11)8-1-2-8/h3-5,8H,1-2,6H2,(H,17,18)
ATQVULUVXIFAGV-UHFFFAOYSA-N
OC(=O)C1(CC(=NO1)C1=CC(Cl)=CC(F)=C1)C1CC1
C13H11ClFNO3
null
null
3-(3-chloro-5-fluorophenyl)-5-cyclopropyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
null
null
null