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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C27H35NS2/c1-4-23-14-11-15-24(5-2)27(23)29-19-18-26(28-25-16-7-6-8-17-25)30-21(3)20-22-12-9-10-13-22/h6-8,11,14-19,21-22H,4-5,9-10,12-13,20H2,1-3H3/b19-18+,28-26?
AKXOKBXVZUKBOI-HMDSLBOWSA-N
CCC1=CC=CC(CC)=C1S\C=C\C(SC(C)CC1CCCC1)=NC1=CC=CC=C1
C27H35NS2
null
null
(2E)-1-[(1-cyclopentylpropan-2-yl)sulfanyl]-3-[(2,6-diethylphenyl)sulfanyl]-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C16H14ClF3N2O4S/c17-12-4-2-11(3-5-12)13(7-15(23)24)22-27(25,26)9-10-1-6-14(21-8-10)16(18,19)20/h1-6,8,13,22H,7,9H2,(H,23,24)
AKXOOAUODVNDRI-UHFFFAOYSA-N
OC(=O)CC(N[S](=O)(=O)CC1=CN=C(C=C1)C(F)(F)F)C1=CC=C(Cl)C=C1
C16H14ClF3N2O4S
null
null
3-(4-chlorophenyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methanesulfonamido}propanoic acid
null
null
null
InChI=1S/C15H13ClOS/c16-13-5-7-14(8-6-13)18-15-9-11-3-1-2-4-12(11)10-17-15/h1-8,15H,9-10H2
AKXPVKIDVBOVEA-UHFFFAOYSA-N
ClC1=CC=C(SC2CC3=CC=CC=C3CO2)C=C1
C15H13ClOS
null
null
3-[(4-chlorophenyl)sulfanyl]-3,4-dihydro-1H-2-benzopyran
null
null
null
InChI=1S/C112H177N35O27/c1-7-61(6)88(100(165)138-72(55-63-35-39-65(149)40-36-63)91(156)134-74(57-85(115)151)94(159)135-73(56-84(114)150)93(158)133-70(108(173)174)25-13-45-128-112(123)124)140-90(155)67(23-11-43-126-110(119)120)129-89(154)66(22-10-42-125-109(117)118)130-96(161)78-27-15-47-142(78)105(170)82-31-19-51-146(8...
AKXSXXUYYSFWBC-GWGXCSJTSA-N
CC[C@H](C)[C@H](N=C(O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CCCNC(N)=N)N=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(O)=O)N=C(O)[C@@H](N)C(C)C)C(O)=N[C@@...
C112H177N35O27
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](...
null
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-1-[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy...
{"alternativeparents":["CHEMONTID:0000348","CHEMONTID:0004319","CHEMONTID:0004320","CHEMONTID:0004321","CHEMONTID:0004312","CHEMONTID:0004317","CHEMONTID:0004330","CHEMONTID:0004329","CHEMONTID:0004322","CHEMONTID:0004148","CHEMONTID:0004310","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:000302...
null
null
InChI=1S/C86H124N24O27S/c1-43(2)69(82(135)104-58(31-35-138-4)76(129)108-62(40-68(121)122)79(132)109-63(83(136)137)39-48-17-25-52(115)26-18-48)110-80(133)61(38-47-15-23-51(114)24-16-47)107-78(131)60(37-46-13-21-50(113)22-14-46)106-75(128)57(28-30-67(119)120)102-74(127)56(27-29-66(117)118)103-77(130)59(36-45-11-19-49(112...
AKXVOUDUTBLDPM-RRCUEUCDSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C86H124N24O27S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1...
null
null
null
InChI=1S/C11H14N6/c12-6-8-9(14)16-10(15-7-13)17-11(8)4-2-1-3-5-11/h1-5,14H2,(H2,15,16,17)
AKXVSIHGGIWNAB-UHFFFAOYSA-N
C1CCC2(CC1)C(=C(NC(=N2)NC#N)N)C#N
C11H14N6
C1CCC2(CC1)C(=C(NC(=N2)NC#N)N)C#N
(4-amino-5-cyano-1,3-diazaspiro[5.5]undeca-1,4-dien-2-yl)cyanamide
4-amino-2-(cyanoamino)-1,3-diazaspiro[5.5]undeca-2,4-diene-5-carbonitrile
null
null
null
InChI=1S/C23H20BrClN4O2S2/c1-5-14-7-6-8-19(29-23(30)28(3)26-27-29)16(14)11-31-20-9-13(2)15(10-18(20)25)17-12-33-22(24)21(17)32-4/h5-10,12H,1,11H2,2-4H3
AKYCOQHPSUGASN-UHFFFAOYSA-N
CSC1=C(Br)SC=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1C
C23H20BrClN4O2S2
null
null
1-[2-({4-[5-bromo-4-(methylsulfanyl)thiophen-3-yl]-2-chloro-5-methylphenoxy}methyl)-3-ethenylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H18BrClF2N4O3S/c1-3-32-21-16(24)10-19(34-21)12-7-8-18(15(23)9-12)33-11-14-13(20(25)26)5-4-6-17(14)30-22(31)29(2)27-28-30/h4-10,20H,3,11H2,1-2H3
AKYJGALTRSHSQG-UHFFFAOYSA-N
CCOC1=C(Cl)C=C(S1)C1=CC(Br)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C22H18BrClF2N4O3S
null
null
1-(2-{[2-bromo-4-(4-chloro-5-ethoxythiophen-2-yl)phenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H16N2O3S/c1-2-19-12(17)8-11-13(18)16-14(20-11)15-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,16,18)
AKYLXDGNFUDVCE-UHFFFAOYSA-N
CCOC(=O)CC1SC(NCC2=CC=CC=C2)=NC1=O
C14H16N2O3S
CCOC(=O)CC1SC(NCC2=CC=CC=C2)=NC1=O
null
ethyl 2-[2-(benzylamino)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetate
null
null
null
InChI=1S/C17H17FN2O3/c1-23-15-7-4-12(18)8-11(15)9-19-16-13(17(21)22)5-6-14(20-16)10-2-3-10/h4-8,10H,2-3,9H2,1H3,(H,19,20)(H,21,22)
AKYNNMVDOLWCOU-UHFFFAOYSA-N
COC1=C(CNC2=NC(=CC=C2C(O)=O)C2CC2)C=C(F)C=C1
C17H17FN2O3
COC1=C(CNC2=NC(=CC=C2C(O)=O)C2CC2)C=C(F)C=C1
null
6-cyclopropyl-2-{[(5-fluoro-2-methoxyphenyl)methyl]amino}pyridine-3-carboxylic acid
null
null
null
InChI=1S/C20H28ClF4NO3S/c1-6-26(7-2)18(27)20(13(3)4,30(28,29)11-10-19(23,24)25)14(5)15-8-9-16(21)17(22)12-15/h8-9,12-14H,6-7,10-11H2,1-5H3
AKYSVYPFVKZBJA-UHFFFAOYSA-N
CCN(CC)C(=O)C(C(C)C)(C(C)C1=CC(F)=C(Cl)C=C1)[S](=O)(=O)CCC(F)(F)F
C20H28ClF4NO3S
null
null
2-[1-(4-chloro-3-fluorophenyl)ethyl]-N,N-diethyl-3-methyl-2-(3,3,3-trifluoropropanesulfonyl)butanamide
null
null
null
InChI=1S/C23H15N3O.Pt/c1-25-11-12-26(16-25)19-8-9-23-20(14-19)21(15-27-23)17-5-4-6-18(13-17)22-7-2-3-10-24-22;/h2-12,15H,1H3;/q-4;+4
AKYSXPDXLWCULN-UHFFFAOYSA-N
CN1C=CN2C3=[C-]4C5=C(OC=C5C5=CC=CC6=[C-]5[Pt+4]4(=[C--]12)[N]1=CC=CC=C61)C=C3 |c:2,10,15,17,27,33,t:5,7,13,25,29,(3.16,,;2.2,1.46,;.46,1.54,;,3.22,;1.65,4.02,;2.2,5.23,;3.83,5.56,;3.9,7.15,;2.72,8.14,;3.15,9.57,;4.69,9.54,;5.02,8.07,;6.18,7.51,;6.72,8.87,;8.23,8.9,;9.15,7.68,;8.45,6.43,;6.81,6.1,;5.83,3.12,;2.82,3.09,;...
C23H15N3OPt
null
null
3-methyl-11-oxa-3,6,24λ⁵-triaza-1-platinaoctacyclo[11.11.2.1¹,¹⁴.0²,⁶.0⁷,²⁵.0¹⁰,²⁶.0¹⁹,²⁴.0¹⁸,²⁷]heptacosa-1,4,7(25),8,10(26),12,14,16,18(27),19,21,23-dodecaene-1,1,1,1-tetrakis(ylium)-2,2,25,27-tetrauid-24-yl
null
null
null
InChI=1S/C21H18F4N2O4/c1-10-5-3-6-12(17(10)22)15-11(2)18(26-27(20(15)31)9-21(23,24)25)19(30)16-13(28)7-4-8-14(16)29/h3,5-6,28H,4,7-9H2,1-2H3
AKYUISLEBWFDPL-UHFFFAOYSA-N
CC1=CC=CC(=C1F)C1=C(C)C(=NN(CC(F)(F)F)C1=O)C(=O)C1=C(O)CCCC1=O
C21H18F4N2O4
null
null
4-(2-fluoro-3-methylphenyl)-6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C20H28N4O6S/c1-20(2,3)30-19(29)22-15(11-12-5-7-13(25)8-6-12)16(26)23-24-17(27)14(9-10-31-4)21-18(24)28/h5-8,14-15,25H,9-11H2,1-4H3,(H,21,28)(H,22,29)(H,23,26)/t14?,15-/m0/s1
AKYVATFNZYCYCH-LOACHALJSA-N
CSCCC1NC(=O)N(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)OC(C)(C)C)C1=O
C20H28N4O6S
null
null
tert-butyl N-[(1S)-2-(4-hydroxyphenyl)-1-({4-[2-(methylsulfanyl)ethyl]-2,5-dioxoimidazolidin-1-yl}carbamoyl)ethyl]carbamate
null
null
null
InChI=1S/C23H19F3N2O3S/c1-13-19(27-31-22(13)14-3-5-16(6-4-14)23(24,25)26)12-32-17-7-8-18-15(9-21(29)30)11-28(2)20(18)10-17/h3-8,10-11H,9,12H2,1-2H3,(H,29,30)
AKYVLQMOWAVRDW-UHFFFAOYSA-N
CN1C=C(CC(O)=O)C2=CC=C(SCC3=NOC(=C3C)C3=CC=C(C=C3)C(F)(F)F)C=C12
C23H19F3N2O3S
CN1C=C(CC(O)=O)C2=CC=C(SCC3=NOC(=C3C)C3=CC=C(C=C3)C(F)(F)F)C=C12
null
2-{1-methyl-6-[({4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl}methyl)sulfanyl]-1H-indol-3-yl}acetic acid
null
null
null
InChI=1S/C25H17ClF6N2O3/c1-33-22(36)12-34-23(37)19-7-6-18(16-4-2-3-5-17(16)19)21(35)11-20(25(30,31)32)13-8-14(24(27,28)29)10-15(26)9-13/h2-11H,12H2,1H3,(H,33,36)(H,34,37)
AKYWJSZADLPLPI-UHFFFAOYSA-N
CNC(=O)CNC(=O)C1=CC=C(C(=O)C=C(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2
C25H17ClF6N2O3
null
null
2-[(4-{3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl}naphthalen-1-yl)formamido]-N-methylacetamide
null
null
null
InChI=1S/C29H31N3O5/c1-18(2)14-24(26(33)31-35)32-13-12-29(3,28(32)34)27-30-23-11-10-22(16-25(23)37-27)36-17-19-8-9-20-6-4-5-7-21(20)15-19/h4-11,15-16,18,24,35H,12-14,17H2,1-3H3,(H,31,33)/t24-,29?/m1/s1
AKZCFMSJUPRRBT-OEXUWWALSA-N
CC(C)C[C@@H](N1CCC(C)(C1=O)C1=NC2=CC=C(OCC3=CC4=C(C=CC=C4)C=C3)C=C2O1)C(=O)NO
C29H31N3O5
null
null
(2R)-N-hydroxy-4-methyl-2-(3-methyl-3-{6-[(naphthalen-2-yl)methoxy]-1,3-benzoxazol-2-yl}-2-oxopyrrolidin-1-yl)pentanamide
null
null
null
InChI=1S/C20H35NO/c1-6-7-8-9-10-11-12-13-15(2)14-19-17(4)20(22)16(3)18(5)21-19/h15H,6-14H2,1-5H3,(H,21,22)
AKZDCBLRDPRQDY-UHFFFAOYSA-N
CCCCCCCCCC(C)CC1=C(C)C(O)=C(C)C(C)=N1
C20H35NO
null
null
2,3,5-trimethyl-6-(2-methylundecyl)pyridin-4-ol
null
null
null
InChI=1S/C23H23N7O4S.C2HF3O2/c1-35(32,33)18-5-3-16(4-6-18)30-21-19(13-28-30)22(27-14-26-21)34-17-8-10-29(11-9-17)23(31)20-7-2-15(24)12-25-20;3-2(4,5)1(6)7/h2-7,12-14,17H,8-11,24H2,1H3;(H,6,7)
AKZFVVLJNYCQSF-UHFFFAOYSA-N
OC(=O)C(F)(F)F.C[S](=O)(=O)C1=CC=C(C=C1)N1N=CC2=C(OC3CCN(CC3)C(=O)C3=CC=C(N)C=N3)N=CN=C12
C25H24F3N7O6S
null
null
6-(4-{[1-(4-methanesulfonylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}piperidine-1-carbonyl)pyridin-3-amine; trifluoroacetic acid
null
null
null
InChI=1S/C18H18N6O4/c25-9-18(10-26)8-24(22-17(18)28)13-4-1-11(2-5-13)16(27)19-12-3-6-14-15(7-12)21-23-20-14/h1-7,25-26H,8-10H2,(H,19,27)(H,22,28)(H,20,21,23)
AKZJVBZVYIHTCG-UHFFFAOYSA-N
OCC1(CO)CN(NC1=O)C1=CC=C(C=C1)C(=O)NC1=CC=C2N=NNC2=C1
C18H18N6O4
null
null
N-(1H-1,2,3-benzotriazol-6-yl)-4-[4,4-bis(hydroxymethyl)-3-oxopyrazolidin-1-yl]benzamide
null
null
null
InChI=1S/C32H34F2N6O4/c1-5-19(3)40(22-8-9-24(33)18(2)12-22)29(41)16-39-15-23(20-6-11-27-28(14-20)44-17-43-27)30(32-35-37-38-36-32)31(39)21-7-10-26(42-4)25(34)13-21/h6-14,19,23,30-31H,5,15-17H2,1-4H3,(H,35,36,37,38)/t19?,23-,30-,31+/m1/s1
AKZLLAFNNGFGSL-KQMBFPSUSA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OC)C=C1)C1=NN=NN1)C1=CC=C2OCOC2=C1)C1=CC(C)=C(F)C=C1
C32H34F2N6O4
null
null
2-[(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-(butan-2-yl)-N-(4-fluoro-3-methylphenyl)acetamide
null
null
null
InChI=1S/C57H36N4O/c1-3-15-37(16-4-1)41-19-13-20-42(35-41)43-33-34-52-48(36-43)54-44(24-14-28-53(54)62-52)38-29-31-40(32-30-38)56-58-55(39-17-5-2-6-18-39)59-57(60-56)47-23-9-12-27-51(47)61-49-25-10-7-21-45(49)46-22-8-11-26-50(46)61/h1-36H
AKZNPFPOUPJMEJ-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=C(C=CC=C12)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C(C=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)C1=CC=CC=C1
C57H36N4O
O1C2=CC=C(C=C2C2=C(C=CC=C12)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C(C=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)C1=CC=CC=C1
null
9-(2-{4-[4-(12-{[1,1'-biphenyl]-3-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C20H22N2O5S/c1-20(2,3)19(24)27-13-10-21-22(4)17(23)16(13)15-12-8-7-11(25-5)9-14(12)28-18(15)26-6/h7-10H,1-6H3
AKZOKAHAPXCHIU-UHFFFAOYSA-N
COC1=C(C2=CC=C(OC)C=C2S1)C1=C(OC(=O)C(C)(C)C)C=NN(C)C1=O
C20H22N2O5S
null
null
5-(2,6-dimethoxy-1-benzothiophen-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C11H10N4O9S/c1-5(16)12-7(11(17)18)4-25-10-8(14(21)22)2-6(13(19)20)3-9(10)15(23)24/h2-3,7H,4H2,1H3,(H,12,16)(H,17,18)/t7-/m0/s1
AKZOMGVZOJMOBN-ZETCQYMHSA-N
CC(=O)N[C@@H](CSC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O)C(O)=O
C11H10N4O9S
CC(=O)NC(CSC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O)C(O)=O
(2R)-2-acetamido-3-(2,4,6-trinitrophenyl)sulfanylpropanoic acid
(2R)-2-acetamido-3-[(2,4,6-trinitrophenyl)sulfanyl]propanoic acid
{"alternativeParents":["CHEMONTID:0004313","CHEMONTID:0000036","CHEMONTID:0002359","CHEMONTID:0004612","CHEMONTID:0003863","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0001205","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000386...
null
null
InChI=1S/C21H23Cl2N3OS/c1-3-26-13-21(15-4-5-15,10-8-14-9-11-28-12-14)18-17(24-20(26)25-27-2)7-6-16(22)19(18)23/h6-12,15H,3-5,13H2,1-2H3,(H,24,25)/t21-/m1/s1
AKZPVAGVIVPEOH-OAQYLSRUSA-N
CCN1C[C@](C=CC2=CSC=C2)(C2CC2)C2=C(Cl)C(Cl)=CC=C2NC1=NOC
C21H23Cl2N3OS
CCN1CC(C=CC2=CSC=C2)(C2CC2)C2=C(Cl)C(Cl)=CC=C2NC1=NOC
null
(5S)-6,7-dichloro-5-cyclopropyl-3-ethyl-N-methoxy-5-[2-(thiophen-3-yl)ethenyl]-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-imine
null
null
null
InChI=1S/C42H59N5O11/c1-26(2)21-32(37(52)56-40(3,4)5)46-36(51)31(22-27-15-13-12-14-16-27)45-34(49)25-43-33(48)24-44-35(50)30(47-38(53)57-41(6,7)8)23-28-17-19-29(20-18-28)55-39(54)58-42(9,10)11/h12-20,22,26,30,32H,21,23-25H2,1-11H3,(H,43,48)(H,44,50)(H,45,49)(H,46,51)(H,47,53)/t30-,32-/m0/s1
AKZSEEKISCSOFT-CDZUIXILSA-N
CC(C)C[C@H](NC(=O)C(NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(OC(=O)OC(C)(C)C)C=C1)NC(=O)OC(C)(C)C)=CC1=CC=CC=C1)C(=O)OC(C)(C)C
C42H59N5O11
null
null
tert-butyl (2S)-2-[2-(2-{2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]acetamido}acetamido)-3-phenylprop-2-enamido]-4-methylpentanoate
null
null
null
InChI=1S/C23H18F6N4O3S2/c1-3-32-17(16-7-5-14(12-30-16)37-23(27,28)29)8-6-15(20(32)34)19-21(38(35,36)4-2)33-10-9-13(22(24,25)26)11-18(33)31-19/h5-12H,3-4H2,1-2H3
AKZXUDATWRJMFB-UHFFFAOYSA-N
CCN1C(=O)C(=CC=C1C1=CC=C(SC(F)(F)F)C=N1)C1=C(N2C=CC(=CC2=N1)C(F)(F)F)[S](=O)(=O)CC
C23H18F6N4O3S2
null
null
5-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1-ethyl-5'-[(trifluoromethyl)sulfanyl]-1,6-dihydro-[2,2'-bipyridin]-6-one
null
null
null
InChI=1S/C19H19BrO3/c1-3-12-19(22,14-8-10-15(23-2)11-9-14)13-18(21)16-6-4-5-7-17(16)20/h3-11,22H,1,12-13H2,2H3/t19-/m0/s1
ALAAAHFBWPCKME-IBGZPJMESA-N
COC1=CC=C(C=C1)[C@](O)(CC=C)CC(=O)C1=C(Br)C=CC=C1
C19H19BrO3
null
null
(3S)-1-(2-bromophenyl)-3-hydroxy-3-(4-methoxyphenyl)hex-5-en-1-one
null
null
null
InChI=1S/C27H24FN5O5S/c28-21-4-8-24-20(13-21)14-25(27-29-10-12-38-27)33(24)17-26(35)31-16-22-5-1-19(15-30-22)18-2-6-23(7-3-18)39(36,37)32-9-11-34/h1-8,10,12-15,32,34H,9,11,16-17H2,(H,31,35)
ALACPBWXTOQURM-UHFFFAOYSA-N
OCCN[S](=O)(=O)C1=CC=C(C=C1)C1=CC=C(CNC(=O)CN2C(=CC3=CC(F)=CC=C23)C2=NC=CO2)N=C1
C27H24FN5O5S
null
null
2-[5-fluoro-2-(1,3-oxazol-2-yl)-1H-indol-1-yl]-N-[(5-{4-[(2-hydroxyethyl)sulfamoyl]phenyl}pyridin-2-yl)methyl]acetamide
null
null
null
InChI=1S/C42H73N13O12/c1-21(2)18-27(35(60)48-24(6)41(66)67)51-33(58)25(10-7-15-47-42(45)46)49-36(61)29(20-56)53-34(59)26(13-14-32(44)57)50-37(62)31-12-9-17-55(31)40(65)28(19-22(3)4)52-38(63)30-11-8-16-54(30)39(64)23(5)43/h21-31,56H,7-20,43H2,1-6H3,(H2,44,57)(H,48,60)(H,49,61)(H,50,62)(H,51,58)(H,52,63)(H,53,59)(H,66,67...
ALAISEZCRDTAQR-NOFINNCCSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](C)C(O)=O
C42H73N13O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]propanoic acid
null
null
null
InChI=1S/C19H18F5N7O3S/c1-4-11-8-14(35-27-11)16(34-19(22,23)24)25-26-17(15(20)21)33-9-12-10(2)6-5-7-13(12)31-18(32)30(3)28-29-31/h5-8,15H,4,9H2,1-3H3
ALALAOLYXIICHJ-UHFFFAOYSA-N
CCC1=NSC(=C1)C(OC(F)(F)F)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F
C19H18F5N7O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(3-ethyl-1,2-thiazol-5-yl)(trifluoromethoxy)methylidene]-2,2-difluoroethanehydrazonate
null
null
null
InChI=1S/C20H21FN2O3/c1-13(17-5-3-4-6-18(17)14-7-8-14)23-26-16-9-10-19(21)15(11-16)12-22-20(24)25-2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,24)
ALAMZGHGBYADKZ-UHFFFAOYSA-N
COC(=O)NCC1=C(F)C=CC(ON=C(C)C2=C(C=CC=C2)C2CC2)=C1
C20H21FN2O3
null
null
methyl N-{[5-({[1-(2-cyclopropylphenyl)ethylidene]amino}oxy)-2-fluorophenyl]methyl}carbamate
null
null
null
InChI=1S/C72H122N18O21/c1-14-39(10)57(89-64(104)46(19-17-27-77-72(75)76)80-65(105)49(28-35(2)3)84-67(107)51(30-37(6)7)83-62(102)45(79-42(13)93)18-15-16-26-73)69(109)90-59(41(12)92)71(111)81-47(24-25-55(96)97)63(103)86-53(33-56(98)99)61(101)78-34-54(95)88-58(40(11)91)70(110)87-52(31-38(8)9)68(108)85-50(29-36(4)5)66(106)...
ALANFPDVAQPOGX-VRFHGVLHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O
C72H122N18O21
null
null
(4S)-4-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-acetamidohexanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-4-{[(1S)-1-[({[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carb...
null
null
null
InChI=1S/C17H20O4.2Na/c1-16-6-3-7-17(2,15(20)21)14(16)13(19)8-10-4-5-11(18)9-12(10)16;;/h4-5,8-9,14,18-19H,3,6-7H2,1-2H3,(H,20,21);;/t14-,16-,17-;;/m1../s1
ALAOZGPUUSEQOS-YZTBNWTJSA-N
[Na].[Na].[H][C@@]12C(O)=CC3=CC=C(O)C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O
C17H20Na2O4
null
null
(1R,4aS,10aR)-6,10-dihydroxy-1,4a-dimethyl-1,2,3,4,4a,10a-hexahydrophenanthrene-1-carboxylic acid disodium
null
null
null
InChI=1S/C22H18F3N3O4/c1-2-3-11-21(22(23,24)25)19(30)27-16-10-9-15(18(26)29)12-17(16)28(21)20(31)32-13-14-7-5-4-6-8-14/h4-10,12H,11,13H2,1H3,(H2,26,29)(H,27,30)
ALASQNBQXXAUGM-UHFFFAOYSA-N
CC#CCC1(N(C(=O)OCC2=CC=CC=C2)C2=CC(=CC=C2NC1=O)C(N)=O)C(F)(F)F
C22H18F3N3O4
null
null
benzyl 2-(but-2-yn-1-yl)-7-carbamoyl-3-oxo-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
null
null
null
InChI=1S/C15H14NO2P/c16-10-5-11-19(17)15-9-4-2-7-13(15)12-6-1-3-8-14(12)18-19/h1-9,11H,10,16H2
ALAUXFAEXSOYOB-UHFFFAOYSA-N
NCC=C[P]1(=O)OC2=CC=CC=C2C2=CC=CC=C12
C15H14NO2P
null
null
9-(3-aminoprop-1-en-1-yl)-8-oxa-9λ⁵-phosphatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaen-9-one
null
null
null
InChI=1S/C25H18ClF3N6O7S/c1-12(32-13(2)36)22(38)41-23(18(37)14-7-5-4-6-8-14)42-24(39)33-21-19(43(3)40)17(10-30)34-35(21)20-16(26)9-15(11-31-20)25(27,28)29/h4-9,11,23H,1H2,2-3H3,(H,32,36)(H,33,39)
ALBAJDMURKFOPL-UHFFFAOYSA-N
CC(=O)NC(=C)C(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)[S](C)=O)C(=O)C1=CC=CC=C1
C25H18ClF3N6O7S
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-methanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-phenylethyl 2-acetamidoprop-2-enoate
null
null
null
InChI=1S/C18H22IN3O3/c1-18(12-22-10-14(19)8-20-22)7-17(23)21(11-18)9-13-4-5-15(24-2)6-16(13)25-3/h4-6,8,10H,7,9,11-12H2,1-3H3
ALBBQOWRKGNAKI-UHFFFAOYSA-N
COC1=CC(OC)=C(CN2CC(C)(CN3C=C(I)C=N3)CC2=O)C=C1
C18H22IN3O3
CC1(CC(=O)N(C1)CC2=C(C=C(C=C2)OC)OC)CN3C=C(C=N3)I
1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-iodopyrazol-1-yl)methyl]-4-methylpyrrolidin-2-one
1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-iodo-1H-pyrazol-1-yl)methyl]-4-methylpyrrolidin-2-one
null
{"wo":1,"us":2}
null
InChI=1S/C22H12BrF5N4O/c23-14-5-3-8-29-20(14)21(33)31-17-6-2-1-4-12(17)13-10-16(25)18(11-15(13)24)32-19(7-9-30-32)22(26,27)28/h1-11H,(H,31,33)
ALBCUXOFJSNLCK-UHFFFAOYSA-N
FC1=CC(N2N=CC=C2C(F)(F)F)=C(F)C=C1C1=C(NC(=O)C2=C(Br)C=CC=N2)C=CC=C1
C22H12BrF5N4O
null
null
3-bromo-N-{2',5'-difluoro-4'-[5-(trifluoromethyl)-1H-pyrazol-1-yl]-[1,1'-biphenyl]-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C18H14Cl2F2N2O/c1-10-15(16-13(19)7-4-8-14(16)20)17(24(2)23-10)11-5-3-6-12(9-11)25-18(21)22/h3-9,18H,1-2H3
ALBFQWOOQQHUAE-UHFFFAOYSA-N
CN1N=C(C)C(=C1C1=CC(OC(F)F)=CC=C1)C1=C(Cl)C=CC=C1Cl
C18H14Cl2F2N2O
null
null
4-(2,6-dichlorophenyl)-5-[3-(difluoromethoxy)phenyl]-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C12H8N2.C9H7NO.2Cl.Zn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-8H;1-6,11H;;;/q;;2*-1;+2
ALBGCFAWHJSRKH-UHFFFAOYSA-N
[Cl-][Zn++]123([Cl-])[OH]C4=CC=CC5=C4[N]1=CC=C5.C1=CC4=C(C5=C(C=CC=[N]25)C=C4)[N]3=C1 |c:6,8,14,16,22,28,t:4,12,18,20,24,32,(7.23,2.74,;5.32,4.65,;3.4,6.57,;5.32,3.1,;3.99,2.33,;3.99,.77,;2.66,,;1.33,.77,;1.33,2.33,;2.66,3.1,;2.66,4.65,;1.33,5.43,;,4.65,;,3.1,;3.99,8.53,;5.32,9.31,;6.65,8.53,;6.65,6.98,;7.98,6.2,;9.31,...
C21H15Cl2N3OZn
null
null
null
null
null
null
InChI=1S/C8H11P.C6H5P.10CO.Au.3Os.H/c1-9(2)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;10*1-2;;;;;/h3-7H,1-2H3;1-5H;;;;;;;;;;;;;;;/q;-2;;;;;;;;;;;+3;;;;-1
ALBJXEVBWVRJGD-UHFFFAOYSA-N
[Os]1([Os]23([Os]1([H-]2)(C#[O])(C#[O])(C#[O])[P--]3([Au+3][P](C)(C)C1=CC=CC=C1)C1=CC=CC=C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O]
C24H17AuO10Os3P2
null
null
null
null
null
null
InChI=1S/C16H36N2O.2HI/c1-7-11-18(6,12-8-2)14-16-10-9-15(19-16)13-17(3,4)5;;/h15-16H,7-14H2,1-6H3;2*1H/q+2;;/p-2
ALBLCORRVXLPEU-UHFFFAOYSA-L
CCC[N+](C)(CCC)CC1CCC(C[N+](C)(C)C)O1.[I-].[I-]
C16H36I2N2O
null
null
trimethyl({5-[(methyldipropylazaniumyl)methyl]oxolan-2-yl}methyl)azanium diiodide
null
null
null
InChI=1S/C13H9ClN2O/c14-10-4-1-5-11-9(10)7-12-8(13(17)16-11)3-2-6-15-12/h1-6H,7H2,(H,16,17)
ALBLFUXEHVMRRL-UHFFFAOYSA-N
ClC1=C2CC3=NC=CC=C3C(=O)NC2=CC=C1
C13H9ClN2O
null
null
15-chloro-4,10-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
null
null
null
InChI=1S/C25H13ClF6N6O12S2/c26-10-4-8(24(27,28)29)6-33-17(10)37-18(16(19(36-37)38(45)46)52(47)25(30,31)32)35-23(44)50-21(22(51)48-7-14(41)42)49-20(43)11-5-13(40)9-2-1-3-12(39)15(9)34-11/h1-6,21,39H,7H2,(H,34,40)(H,35,44)(H,41,42)
ALBNQLKZAUBBEB-UHFFFAOYSA-N
OC(=O)COC(=S)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[N](=O)=O)[S](=O)C(F)(F)F)OC(=O)C1=NC2=C(C=CC=C2O)C(O)=C1
C25H13ClF6N6O12S2
null
null
2-({2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(4,8-dihydroxyquinoline-2-carbonyloxy)ethanethioyl}oxy)acetic acid
null
null
null
InChI=1S/C18H23NO2/c1-21-17-9-7-14(8-10-17)13-15-11-12-19(18(15)20)16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3/b15-13+
ALBPFITUDXRHEZ-FYWRMAATSA-N
COC1=CC=C(\C=C2/CCN(C3CCCCC3)C2=O)C=C1
C18H23NO2
null
null
(3E)-1-cyclohexyl-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one
null
null
null
InChI=1S/C17H22N2O3/c1-4-22-16(21)17(10-18)12(3)14(9-20)15(19-17)13-8-6-5-7-11(13)2/h5-8,12,14-15,19-20H,4,9H2,1-3H3/t12-,14-,15-,17-/m1/s1
ALBPHLUUKPVQTN-DNNBLBMLSA-N
CCOC(=O)[C@@]1(N[C@@H]([C@H](CO)[C@H]1C)C1=C(C)C=CC=C1)C#N
C17H22N2O3
CCOC(=O)C1(NC(C(CO)C1C)C1=C(C)C=CC=C1)C#N
null
ethyl (2S,3R,4R,5S)-2-cyano-4-(hydroxymethyl)-3-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C34H37F5N4O4/c1-3-5-16-43(32-40-15-13-25(41-32)6-4-2)28(44)20-42-19-26(22-9-12-27-23(18-22)14-17-47-27)29(31(45)46)30(42)21-7-10-24(11-8-21)33(35,36)34(37,38)39/h7-13,15,18,26,29-30H,3-6,14,16-17,19-20H2,1-2H3,(H,45,46)/t26-,29-,30+/m1/s1
ALBPRXOIVWOBQN-XUEBXJBISA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C=C1)C(F)(F)C(F)(F)F)C(O)=O)C1=CC=C2OCCC2=C1)C1=NC=CC(CCC)=N1
C34H37F5N4O4
null
null
(2R,3R,4S)-1-{[butyl(4-propylpyrimidin-2-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C21H18F7N5O2/c1-10-6-11(2-5-13(10)29)9-32-14-7-16(19(22,20(23,24)25)21(26,27)28)30-8-15(14)33(18(32)35)17(34)31-12-3-4-12/h2,5-8,12H,3-4,9,29H2,1H3,(H,31,34)
ALBQDNGARIBBOZ-UHFFFAOYSA-N
CC1=C(N)C=CC(CN2C(=O)N(C(=O)NC3CC3)C3=CN=C(C=C23)C(F)(C(F)(F)F)C(F)(F)F)=C1
C21H18F7N5O2
null
null
1-[(4-amino-3-methylphenyl)methyl]-N-cyclopropyl-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1H,2H,3H-imidazo[4,5-c]pyridine-3-carboxamide
null
null
null
InChI=1S/C54H82N10O14S/c1-27(2)41(61-52(75)45(31(9)65)63-51(74)42(28(3)4)60-46(69)36(55)21-23-79-10)50(73)58-38(25-33-15-19-35(67)20-16-33)48(71)57-37(24-32-13-17-34(66)18-14-32)47(70)56-26-40(68)59-43(29(5)6)53(76)64-22-11-12-39(64)49(72)62-44(30(7)8)54(77)78/h13-20,27-31,36-39,41-45,65-67H,11-12,21-26,55H2,1-10H3,(H,...
ALBTZAKYLLBJCT-PLRHJBAJSA-N
CSCC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
C54H82N10O14S
null
null
(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanoic acid
null
null
null
InChI=1S/C11H20O/c12-9-10-5-1-2-6-11(10)7-3-4-8-11/h10,12H,1-9H2
ALBWBQFBSLWYFZ-UHFFFAOYSA-N
OCC1CCCCC11CCCC1
C11H20O
C1CCC2(CCCC2)C(C1)CO
spiro[4.5]decan-10-ylmethanol
{spiro[4.5]decan-6-yl}methanol
null
null
null
InChI=1S/C19H14FN3O2S.C2HF3O2/c20-15-8-4-5-9-16(15)23-26(24,25)14-10-11-17-18(12-14)22-19(21-17)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-12,23H,(H,21,22);(H,6,7)
ALBYDRXAEBQCNG-UHFFFAOYSA-N
OC(=O)C(F)(F)F.FC1=C(N[S](=O)(=O)C2=CC=C3N=C(NC3=C2)C2=CC=CC=C2)C=CC=C1
C21H15F4N3O4S
null
null
N-(2-fluorophenyl)-2-phenyl-1H-1,3-benzodiazole-6-sulfonamide; trifluoroacetic acid
null
null
null
InChI=1S/C12H11N3O4S2/c13-12(17)11-5-10(7-20-11)21(18,19)15-14-6-8-1-3-9(16)4-2-8/h1-7,15-16H,(H2,13,17)
ALCAHUAJKFCAQW-UHFFFAOYSA-N
NC(=O)C1=CC(=CS1)[S](=O)(=O)NN=CC1=CC=C(O)C=C1
C12H11N3O4S2
null
null
4-{N'-[(4-hydroxyphenyl)methylidene]hydrazinesulfonyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C23H24ClN5O2/c1-28-11-13-29(14-12-28)19-7-5-17(6-8-19)27-23(31)21-20(9-10-25-22(21)30)26-18-4-2-3-16(24)15-18/h2-10,15H,11-14H2,1H3,(H,27,31)(H2,25,26,30)
ALCAVIPBOMZBAS-UHFFFAOYSA-N
CN1CCN(CC1)C1=CC=C(NC(=O)C2=C(NC3=CC(Cl)=CC=C3)C=CNC2=O)C=C1
C23H24ClN5O2
CN1CCN(c2ccc(NC(=O)c3c(Nc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
4-[(3-chlorophenyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C17H17ClF3N3O/c1-11(15-8-7-14(18)10-22-15)24(23(2)3)16(25)12-5-4-6-13(9-12)17(19,20)21/h4-11H,1-3H3
ALCHLZQFKAQUPB-UHFFFAOYSA-N
CC(N(N(C)C)C(=O)C1=CC(=CC=C1)C(F)(F)F)C1=CC=C(Cl)C=N1
C17H17ClF3N3O
null
null
N-[1-(5-chloropyridin-2-yl)ethyl]-N',N'-dimethyl-3-(trifluoromethyl)benzohydrazide
null
null
null
InChI=1S/C27H23F3N6O3S/c1-4-40(38,39)26-23(33-22-9-8-17(14-36(22)26)20-7-5-6-11-31-20)19-15-35(16(2)3)24(34-25(19)37)21-13-18(10-12-32-21)27(28,29)30/h5-16H,4H2,1-3H3
ALCIBPDWJIPEFO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=CC=N1)C1=CN(C(C)C)C(=NC1=O)C1=CC(=CC=N1)C(F)(F)F
C27H23F3N6O3S
null
null
5-[3-(ethanesulfonyl)-6-(pyridin-2-yl)imidazo[1,2-a]pyridin-2-yl]-1-(propan-2-yl)-2-[4-(trifluoromethyl)pyridin-2-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H34N2O2/c1-15(2)20(14-23-11-9-19(25-6)10-12-23)22(5)21(24)18-8-7-16(3)17(4)13-18/h7-8,13,15,19-20H,9-12,14H2,1-6H3/t20-/m1/s1
ALCLUITWTZKUBJ-HXUWFJFHSA-N
CC1=C(C=C(C=C1)C(=O)N(C)[C@H](CN2CCC(CC2)OC)C(C)C)C
C21H34N2O2
CC1=C(C=C(C=C1)C(=O)N(C)C(CN2CCC(CC2)OC)C(C)C)C
N-[(2S)-1-(4-methoxypiperidin-1-yl)-3-methylbutan-2-yl]-N,3,4-trimethylbenzamide
N-[(2S)-1-(4-methoxypiperidin-1-yl)-3-methylbutan-2-yl]-N,3,4-trimethylbenzamide
null
{"us":2,"wo":1}
null
InChI=1S/C16H10F4N2O2S/c17-9-2-1-3-10(18)11(9)12-13(23)21-4-5-25-15(21)22(14(12)24)7-8-6-16(8,19)20/h1-5,8H,6-7H2
ALCLVKRKIVLKPQ-UHFFFAOYSA-N
FC1=CC=CC(F)=C1[C-]1C(=O)N2C=CSC2=[N+](CC2CC2(F)F)C1=O
C16H10F4N2O2S
null
null
8-[(2,2-difluorocyclopropyl)methyl]-6-(2,6-difluorophenyl)-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C32H46N6O6/c1-17(2)27(29(34)41)38-32(44)28(18(3)4)37-26(40)16-35-31(43)25(14-21-10-8-7-9-11-21)36-30(42)24(33)15-23-19(5)12-22(39)13-20(23)6/h7-13,17-18,24-25,27-28,39H,14-16,33H2,1-6H3,(H2,34,41)(H,35,43)(H,36,42)(H,37,40)(H,38,44)/t24-,25-,27-,28-/m0/s1
ALCLXQUKBKOIKF-XEZODYMFSA-N
CC(C)[C@H](N=C(O)[C@@H](N=C(O)CN=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H](N)CC1=C(C)C=C(O)C=C1C)C(C)C)C(O)=N
C32H46N6O6
CC1=CC(=CC(=C1CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N)N)C)O
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanamide
null
null
null
null
InChI=1S/C36H29NS/c1-35(2)25-13-6-7-16-29(25)37-30-20-19-22(21-28(30)36(3,4)27-15-10-14-26(35)34(27)37)23-12-9-18-32-33(23)24-11-5-8-17-31(24)38-32/h5-21H,1-4H3
ALCMOYLYIQUJKE-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N2C3=CC=C(C=C3C(C)(C)C3=C2C1=CC=C3)C1=C2C(SC3=CC=CC=C23)=CC=C1
C36H29NS
null
null
8,8,14,14-tetramethyl-17-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-1-azapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
null
null
null
InChI=1S/C21H36O2Si/c1-16(12-13-22)10-11-19-17(2)14-18(15-21(19,6)7)23-24(8,9)20(3,4)5/h12,18,22H,13-15H2,1-9H3/b16-12+/t18-/m1/s1
ALCNRUABUZIRTN-FXFXYLOPSA-N
CC1=C(C(C[C@@H](C1)O[Si](C)(C)C(C)(C)C)(C)C)C#C/C(=C/CO)/C
C21H36O2Si
CC1=C(C(CC(C1)O[Si](C)(C)C(C)(C)C)(C)C)C#CC(=CCO)C
(E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-yn-1-ol
(2E)-5-[(4R)-4-[(tert-butyldimethylsilyl)oxy]-2,6,6-trimethylcyclohex-1-en-1-yl]-3-methylpent-2-en-4-yn-1-ol
null
null
null
InChI=1S/C16H18F2N2O2/c1-5-22-14(21)16(17,18)12-8-6-11(7-9-12)13-10(2)19-15(3,4)20-13/h6-9H,5H2,1-4H3
ALCOOKRSSGFGAJ-UHFFFAOYSA-N
CCOC(=O)C(F)(F)C1=CC=C(C=C1)C1=NC(C)(C)N=C1C
C16H18F2N2O2
null
null
ethyl 2,2-difluoro-2-[4-(2,2,5-trimethyl-2H-imidazol-4-yl)phenyl]acetate
null
null
null
InChI=1S/C29H29BO2/c1-4-10-24(11-5-1)27-17-22-16-23(18-27)21-30(20-22)31-28(25-12-6-2-7-13-25)19-29(32-30)26-14-8-3-9-15-26/h1-15,19,22-23,27H,16-18,20-21H2
ALCRGTDATLKDHK-UHFFFAOYSA-N
C1C2CC(CC1[CH2-][B+3]1([CH2-]2)[O]=C([CH-]C(=[O]1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C29H29BO2
null
null
4',6',7-triphenyl-5'H-3λ⁷-boraspiro[bicyclo[3.3.1]nonane-3,2'-[1λ³,3λ³,2]dioxaborinine]-3,3,3-tris(ylium)-5'-ide-2,4-diuide
null
null
null
InChI=1S/C24H22ClN5O3S/c1-14-10-21(28-29(14)2)27-22(31)11-15-4-5-16(12-17(15)25)33-19-6-7-26-18-13-20(34-23(18)19)24(32)30-8-3-9-30/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,27,28,31)
ALCUQABHMUQUKY-UHFFFAOYSA-N
CN1N=C(NC(=O)CC2=C(Cl)C=C(OC3=C4SC(=CC4=NC=C3)C(=O)N3CCC3)C=C2)C=C1C
C24H22ClN5O3S
CN1N=C(NC(=O)CC2=C(Cl)C=C(OC3=C4SC(=CC4=NC=C3)C(=O)N3CCC3)C=C2)C=C1C
2-[4-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-chlorophenyl]-N-(1,5-dimethylpyrazol-3-yl)acetamide
2-(4-{[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy}-2-chlorophenyl)-N-(1,5-dimethyl-1H-pyrazol-3-yl)acetamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000344","CHEMONTID:0002018","CHEMONTID:0003282","CHEMONTID:0004817","CHEMONTID:0003482","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001099","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:000008...
{"ca":1,"ep":2,"jp":1,"us":2}
null
InChI=1S/C19H16F5N3O2/c1-28-13-10-26-18(27-11-13)29-15-7-4-6-14(19(22,23)24)17(15)12(9-25)5-2-3-8-16(20)21/h3-4,6-8,10-12,16H,2,5H2,1H3
ALCVMMXFESHPAZ-UHFFFAOYSA-N
COC1=CN=C(OC2=C(C(CCC=CC(F)F)C#N)C(=CC=C2)C(F)(F)F)N=C1
C19H16F5N3O2
null
null
7,7-difluoro-2-{2-[(5-methoxypyrimidin-2-yl)oxy]-6-(trifluoromethyl)phenyl}hept-5-enenitrile
null
null
null
InChI=1S/C9H13NO4/c1-14-9(13)7(11)8(12)10-5-3-2-4-6-10/h2-6H2,1H3
ALCWELTXDBWPQU-UHFFFAOYSA-N
COC(=O)C(=O)C(=O)N1CCCCC1
C9H13NO4
COC(=O)C(=O)C(=O)N1CCCCC1
methyl 2,3-dioxo-3-piperidin-1-ylpropanoate
methyl 2,3-dioxo-3-(piperidin-1-yl)propanoate
{"alternativeParents":["CHEMONTID:0001113","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0000118","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000335","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C15H18BrN/c16-13-7-3-4-8-15(13)17-14-10-9-11-5-1-2-6-12(11)14/h1-2,5-7,14-15,17H,3-4,8-10H2/t14-,15-/m0/s1
ALCWKQQUPVOEBN-GJZGRUSLSA-N
BrC1=CCCC[C@@H]1N[C@H]1CCC2=CC=CC=C12
C15H18BrN
null
null
(1S)-N-[(1S)-2-bromocyclohex-2-en-1-yl]-2,3-dihydro-1H-inden-1-amine
null
null
null
InChI=1S/C27H35ClFN3O5/c1-4-11-32(21-9-12-37-13-10-21)25-8-5-18(19(17-35-2)15-26(33)36-3)14-24(25)31-27(34)30-23-7-6-20(28)16-22(23)29/h5-8,14,16,19,21H,4,9-13,15,17H2,1-3H3,(H2,30,31,34)/t19-/m0/s1
ALCZMYDJZLIAMZ-IBGZPJMESA-N
CCCN(C1CCOCC1)C2=C(C=C(C=C2)[C@@H](CC(=O)OC)COC)NC(=O)NC3=C(C=C(C=C3)Cl)F
C27H35ClFN3O5
CCCN(C1CCOCC1)C2=C(C=C(C=C2)C(CC(=O)OC)COC)NC(=O)NC3=C(C=C(C=C3)Cl)F
methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoate
methyl (3R)-3-(3-{[(4-chloro-2-fluorophenyl)carbamoyl]amino}-4-[(oxan-4-yl)(propyl)amino]phenyl)-4-methoxybutanoate
null
null
null
InChI=1S/C15H11F3N6O4/c1-23-13(15(16,17)18)10(7-22-23)12-11(3-8(4-19-12)24(25)26)28-14-20-5-9(27-2)6-21-14/h3-7H,1-2H3
ALDAEKQBRRHKMB-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC(=C2)[N](=O)=O)C2=C(N(C)N=C2)C(F)(F)F)N=C1
C15H11F3N6O4
null
null
5-methoxy-2-({2-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-5-nitropyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C19H17BrO5/c1-8-6-9(20)4-5-10(8)13-16(21)14-12-7-11(18(23)24-3)19(2,25-12)15(14)17(13)22/h4-7,12,14-15,22H,1-3H3
ALDAYDYEZJZAEP-UHFFFAOYSA-N
COC(=O)C1=CC2OC1(C)C1C2C(=O)C(=C1O)C1=C(C)C=C(Br)C=C1
C19H17BrO5
null
null
methyl 4-(4-bromo-2-methylphenyl)-5-hydroxy-7-methyl-3-oxo-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-diene-8-carboxylate
null
null
null
InChI=1S/C20H15F3N6O3S/c1-33(31,32)20-25-6-7-28(20)12-3-4-15(13(22)9-12)26-19(30)17-10-18(23)27-29(17)16-5-2-11(21)8-14(16)24/h2-10H,24H2,1H3,(H,26,30)
ALDCBZWOGMSZDY-UHFFFAOYSA-N
C[S](=O)(=O)C1=NC=CN1C1=CC(F)=C(NC(=O)C2=CC(F)=NN2C2=C(N)C=C(F)C=C2)C=C1
C20H15F3N6O3S
null
null
1-(2-amino-4-fluorophenyl)-3-fluoro-N-[2-fluoro-4-(2-methanesulfonyl-1H-imidazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H32N6O4S/c1-28(2)19-10-3-9-18-17(19)8-4-12-21(18)34(32,33)29-14-6-11-20(29)22(31)27-16(15-30)7-5-13-26-23(24)25/h3-4,8-10,12,15-16,20H,5-7,11,13-14H2,1-2H3,(H,27,31)(H4,24,25,26)/t16-,20-/m0/s1
ALDCLCUYPGYYRD-JXFKEZNVSA-N
CN(C)C1=CC=CC2=C1C=CC=C2[S](=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C=O
C23H32N6O4S
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C=O
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxamide
(2S)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-1-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}pyrrolidine-2-carboxamide
{"alternativeParents":["CHEMONTID:0003595","CHEMONTID:0004322","CHEMONTID:0002309","CHEMONTID:0002256","CHEMONTID:0003901","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0001663","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0003152","CHEMONTID:0000124","CHEMONTID:0004557","CHEMONTID:000394...
{"us":1}
null
InChI=1S/C23H21NO/c1-16-15-20(22(25)14-11-17-7-3-2-4-8-17)23-19-10-6-5-9-18(19)12-13-21(23)24-16/h2-10,12-13,15,22,25H,11,14H2,1H3
ALDFPDWUKHLCFA-UHFFFAOYSA-N
CC1=NC2=CC=C3C=CC=CC3=C2C(=C1)C(O)CCC1=CC=CC=C1
C23H21NO
null
null
1-{3-methylbenzo[f]quinolin-1-yl}-3-phenylpropan-1-ol
null
null
null
InChI=1S/C23H24BrN3O2/c1-14(2)26-22(28)16-6-3-15(4-7-16)5-8-19-12-17-11-18(24)13-20-21(17)27(19)10-9-25-23(20)29/h3-4,6-7,11-14H,5,8-10H2,1-2H3,(H,25,29)(H,26,28)
ALDGISLECYXEIV-UHFFFAOYSA-N
CC(C)NC(=O)C1=CC=C(CCC2=CC3=CC(Br)=CC4=C3N2CCNC4=O)C=C1
C23H24BrN3O2
null
null
4-(2-{6-bromo-9-oxo-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-2-yl}ethyl)-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C38H53N9O11/c1-20(2)31(38(57)58)47-36(55)27(17-29(40)49)44-30(50)18-41-32(51)21(3)42-35(54)26(16-24-13-9-6-10-14-24)45-33(52)22(4)43-37(56)28(19-48)46-34(53)25(39)15-23-11-7-5-8-12-23/h5-14,20-22,25-28,31,48H,15-19,39H2,1-4H3,(H2,40,49)(H,41,51)(H,42,54)(H,43,56)(H,44,50)(H,45,52)(H,46,53)(H,47,55)(H,57,58)/t2...
ALDNHVQHRXZATL-GYDAREOTSA-N
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O
C38H53N9O11
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-3-phenylpropanamido]propanamido]acetamido}-3-carbamoylpropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C80H100N14O15S3/c1-53-29-35-60(36-30-53)112(107,108)93-78(84)85-41-17-27-61(71(100)86-47-69(83)98)88-75(104)66-28-18-42-94(66)76(105)65(51-110-49-57-23-11-4-12-24-57)90-73(102)64(44-68(82)97)89-72(101)62(37-38-67(81)96)91-77(106)80(52-95,45-55-19-7-2-8-20-55)92-74(103)63(43-54-31-33-59(34-32-54)109-48-56-21-9-...
ALDOMTGMSICGIQ-IFPZJSDRSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSCC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@](CO)(CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(=O)CC1(CCCCC1)SCC1=CC=CC=C1)C(=O)NCC(N)=O
C80H100N14O15S3
null
null
(2S)-2-[(2R)-2-benzyl-2-[(2S)-3-[4-(benzyloxy)phenyl]-2-{2-[1-(benzylsulfanyl)cyclohexyl]acetamido}propanamido]-3-hydroxypropanamido]-N-[(1S)-1-{[(2R)-3-(benzylsulfanyl)-1-[(2S)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-4-[N'-(4-methylbenzenesulfonyl)carbamimidamido]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carba...
null
null
null
InChI=1S/C21H26ClN5O3/c1-13(2)17(28)30-18-21(9-6-10-21)12-25(4)20(29)26(18)19-23-14(3)27(24-19)16-8-5-7-15(22)11-16/h5,7-8,11,13,18H,6,9-10,12H2,1-4H3
ALDVVDDDOPJYCI-UHFFFAOYSA-N
CC(C)C(=O)OC1N(C2=NN(C(C)=N2)C2=CC(Cl)=CC=C2)C(=O)N(C)CC11CCC1
C21H26ClN5O3
null
null
6-[1-(3-chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]-8-methyl-7-oxo-6,8-diazaspiro[3.5]nonan-5-yl 2-methylpropanoate
null
null
null
InChI=1S/C17H15BrN6OS2/c1-17(2,16-21-20-15(27-16)12-9-26-23-19-12)24-8-11(18)14(22-24)10-6-4-5-7-13(10)25-3/h4-9H,1-3H3
ALDYAYBRKBIGBY-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN(C=C1Br)C(C)(C)C1=NN=C(S1)C1=CSN=N1
C17H15BrN6OS2
null
null
2-{2-[4-bromo-3-(2-methoxyphenyl)-1H-pyrazol-1-yl]propan-2-yl}-5-(1,2,3-thiadiazol-4-yl)-1,3,4-thiadiazole
null
null
null
InChI=1S/C25H26F6N6O3/c1-5-37-20(8-9-33-37)40-23(39)19-14-32-21(36(22(19)38)10-6-7-15(2)34-35(3)4)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h8-9,11-14H,5-7,10H2,1-4H3
ALDYURPBNHPSQW-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(CCCC(C)=NN(C)C)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C25H26F6N6O3
null
null
1-ethyl-1H-pyrazol-5-yl 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(2,2-dimethylhydrazin-1-ylidene)pentyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C14H8F3N5O4S/c1-27(23,24)7-4-18-14(19-5-7)26-12-9(16)3-2-8(15)11(12)25-10-6-20-22-13(17)21-10/h2-6H,1H3
ALEDCDGMSLCCBI-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(OC3=NC(F)=NN=C3)C(F)=CC=C2F)N=C1
C14H8F3N5O4S
null
null
5-{3,6-difluoro-2-[(5-methanesulfonylpyrimidin-2-yl)oxy]phenoxy}-3-fluoro-1,2,4-triazine
null
null
null
InChI=1S/C44H26F2N4/c45-35-21-22-36(46)43-42(35)47-41(27-11-3-1-4-12-27)44(48-43)50-38-18-10-8-16-32(38)34-26-29(20-24-40(34)50)28-19-23-39-33(25-28)31-15-7-9-17-37(31)49(39)30-13-5-2-6-14-30/h1-26H
ALEGPWROZUJCQC-UHFFFAOYSA-N
FC1=CC=C(F)C2=C1N=C(N1C3=CC=CC=C3C3=CC(=CC=C13)C1=CC=C3N(C4=CC=CC=C4C3=C1)C1=CC=CC=C1)C(=N2)C1=CC=CC=C1
C44H26F2N4
null
null
9-(5,8-difluoro-3-phenylquinoxalin-2-yl)-9'-phenyl-9H,9'H-3,3'-bicarbazole
null
null
null
InChI=1S/C50H52N2OS.ClH/c1-47(2,3)31-23-29(24-32(27-31)48(4,5)6)43-36-17-18-38(51-36)45-35-15-13-14-16-42(35)54-46(45)39-20-19-37(52-39)44(41-22-21-40(43)53-41)30-25-33(49(7,8)9)28-34(26-30)50(10,11)12;/h13-28H,1-12H3;1H/b43-36?,43-40-,44-37?,44-41-,45-38-,46-39+;
ALEJILLAMSMDNG-WPYYIUISSA-N
Cl.CC(C)(C)C1=CC(=CC(=C1)C1=C2/O\C(\C=C2)=C(/C2=N/C(/C=C2)=C2\C(\SC3=CC=CC=C\23)=C2\C=CC\1=N2)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
C50H53ClN2OS
null
null
15,20-bis(3,5-di-tert-butylphenyl)-25-oxa-9-thia-24,26-diazahexacyclo[19.2.1.1¹¹,¹⁴.1¹⁶,¹⁹.0²,¹⁰.0³,⁸]hexacosa-1,3,5,7,10,12,14(26),15,17,19,21(24),22-dodecaene hydrochloride
null
null
null
InChI=1S/C20H14F9IN4O2/c21-18(22,23)10-7-13(34-14(19(24,25)26)8-15(35)33-34)16(20(27,28)29)32-12(10)5-6-31-17(36)9-3-1-2-4-11(9)30/h1-4,7,14H,5-6,8H2,(H,31,36)(H,33,35)
ALELMRGKLXJCCU-UHFFFAOYSA-N
FC(F)(F)C1CC(=O)NN1C1=C(N=C(CCNC(=O)C2=C(I)C=CC=C2)C(=C1)C(F)(F)F)C(F)(F)F
C20H14F9IN4O2
null
null
2-iodo-N-(2-{5-[3-oxo-5-(trifluoromethyl)pyrazolidin-1-yl]-3,6-bis(trifluoromethyl)pyridin-2-yl}ethyl)benzamide
null
null
null
InChI=1S/C20H13F8IN4O/c21-17(22)16-13(2-1-4-30-16)18(34)31-5-3-12-14(19(23,24)25)6-11(7-15(12)20(26,27)28)33-9-10(29)8-32-33/h1-2,4,6-9,17H,3,5H2,(H,31,34)
ALENVAFXZGDVDR-UHFFFAOYSA-N
FC(F)C1=C(C=CC=N1)C(=O)NCCC1=C(C=C(C=C1C(F)(F)F)N1C=C(I)C=N1)C(F)(F)F
C20H13F8IN4O
null
null
2-(difluoromethyl)-N-{2-[4-(4-iodo-1H-pyrazol-1-yl)-2,6-bis(trifluoromethyl)phenyl]ethyl}pyridine-3-carboxamide
null
null
null
InChI=1S/C22H18F3N5O/c23-19-12-16(8-9-21(31)10-11-21)6-7-18(19)20(22(24,25)30-15-26-14-28-30)29-27-13-17-4-2-1-3-5-17/h1-7,12,14-15,27,31H,10-11,13H2
ALEOUUUYGAGTSA-UHFFFAOYSA-N
OC1(CC1)C#CC1=CC(F)=C(C=C1)C(=NNCC1=CC=CC=C1)C(F)(F)N1C=NC=N1
C22H18F3N5O
null
null
1-(2-{4-[1-(2-benzylhydrazin-1-ylidene)-2,2-difluoro-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-fluorophenyl}ethynyl)cyclopropan-1-ol
null
null
null
InChI=1S/C50H32N6S/c1-5-17-33(18-6-1)45-46(34-19-7-2-8-20-34)55-48(47(54-45)35-21-9-3-10-22-35)39-26-14-13-25-38(39)37-31-42(40-27-15-16-30-51-40)52-43(32-37)41-28-29-44-49(53-41)56-50(57-44)36-23-11-4-12-24-36/h1-32H
ALEQGIGFQJOOIJ-UHFFFAOYSA-N
S1C2=CC=C(N=C2N=C1C1=CC=CC=C1)C1=CC(=CC(=N1)C1=CC=CC=N1)C1=C(C=CC=C1)C1=NC(C2=CC=CC=C2)=C(N=C1C1=CC=CC=C1)C1=CC=CC=C1
C50H32N6S
S1C2=CC=C(N=C2N=C1C1=CC=CC=C1)C1=CC(=CC(=N1)C1=CC=CC=N1)C1=C(C=CC=C1)C1=NC(C2=CC=CC=C2)=C(N=C1C1=CC=CC=C1)C1=CC=CC=C1
null
6-{2-phenyl-[1,3]thiazolo[4,5-b]pyridin-5-yl}-4-[2-(3,5,6-triphenylpyrazin-2-yl)phenyl]-2,2'-bipyridine
null
null
null
InChI=1S/C20H34O3Si/c1-13-18(23-24(7,8)19(3,4)5)10-9-15-11-17(22)16(14(2)21)12-20(13,15)6/h11,13,16,18H,9-10,12H2,1-8H3/t13-,16?,18+,20+/m0/s1
ALEQRAFDQGDEKD-FWWKPKAQSA-N
C[C@H]1[C@@H](CCC2=CC(=O)C(C[C@]12C)C(C)=O)O[Si](C)(C)C(C)(C)C
C20H34O3Si
CC1C(CCC2=CC(=O)C(CC12C)C(C)=O)O[Si](C)(C)C(C)(C)C
null
(4aR,5R,6R)-3-acetyl-6-[(tert-butyldimethylsilyl)oxy]-4a,5-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
null
null
null
InChI=1S/C22H18F9N5O3/c1-11-15(10-34(2)33-11)19(37)35(13-3-4-13)9-12-7-14(38-21(26,27)28)8-16(18(12)39-22(29,30)31)36-17(5-6-32-36)20(23,24)25/h5-8,10,13H,3-4,9H2,1-2H3
ALEQWKXHPQOUTD-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=CC(OC(F)(F)F)=CC(N3N=CC=C3C(F)(F)F)=C2OC(F)(F)F)C2CC2)C(C)=N1
C22H18F9N5O3
null
null
N-{[2,5-bis(trifluoromethoxy)-3-[5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]methyl}-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H20ClN5O3S/c1-3-4-12-5-8-16-22-17(19(24(16)10-12)29(21,27)28)25-11-23(2)15-7-6-13(20)9-14(15)18(25)26/h5-10H,3-4,11H2,1-2H3,(H2,21,27,28)
ALERXJGXNXPUJF-UHFFFAOYSA-N
CCCC1=CN2C(C=C1)=NC(N1CN(C)C3=CC=C(Cl)C=C3C1=O)=C2[S](N)(=O)=O
C19H20ClN5O3S
null
null
2-(6-chloro-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-6-propylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H20ClF2N5O5/c1-13(12-30)33-19(31)11-26-18-9-14(6-8-29(18)32)17-5-7-25-20(28-17)27-15-3-2-4-16(10-15)34-21(22,23)24/h2-10,13,26,30H,11-12H2,1H3,(H,25,27,28)
ALEVRQGTUNPHAB-UHFFFAOYSA-N
CC(CO)OC(=O)CNC1=CC(=CC=[N]1=O)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1
C21H20ClF2N5O5
null
null
1-hydroxypropan-2-yl 2-{[4-(2-{[3-(chlorodifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1-oxo-1λ⁵-pyridin-2-yl]amino}acetate
null
null
null
InChI=1S/C14H6BrF5N4/c15-12-11(7-4-21-13(22-5-7)14(18,19)20)24(6-23-12)10-2-1-8(16)3-9(10)17/h1-6H
ALEWJJUHDDEXJM-UHFFFAOYSA-N
FC1=CC(F)=C(C=C1)N1C=NC(Br)=C1C1=CN=C(N=C1)C(F)(F)F
C14H6BrF5N4
FC1=CC(F)=C(C=C1)N1C=NC(Br)=C1C1=CN=C(N=C1)C(F)(F)F
null
5-[4-bromo-1-(2,4-difluorophenyl)-1H-imidazol-5-yl]-2-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C12H10ClN3O/c1-2-3-8-17-11-5-4-9(12(13)15-11)10-6-7-14-16-10/h4-7H,8H2,1H3,(H,14,16)
ALEYKVTYVUFRTF-UHFFFAOYSA-N
CC#CCOC1=NC(Cl)=C(C=C1)C1=NNC=C1
C12H10ClN3O
null
null
6-(but-2-yn-1-yloxy)-2-chloro-3-(1H-pyrazol-3-yl)pyridine
null
null
null
InChI=1S/C18H17ClN6O2/c1-23-17-16(25-8-13(21-22-25)6-11-4-5-27-9-11)20-10-24(17)15-3-2-12(19)7-14(15)18(23)26/h2-3,7-8,10-11H,4-6,9H2,1H3
ALEZRFUNPHYNNI-UHFFFAOYSA-N
CN1C2=C(N=CN2C2=CC=C(Cl)C=C2C1=O)N1C=C(CC2CCOC2)N=N1
C18H17ClN6O2
null
null
7-chloro-4-methyl-3-{4-[(oxolan-3-yl)methyl]-1H-1,2,3-triazol-1-yl}-4H,5H-imidazo[1,5-a]quinazolin-5-one
null
null
null
InChI=1S/C14H12N2O2/c1-9-4-2-6-11-13(9)16-14(17)12(18-11)8-10-5-3-7-15-10/h2-8,15H,1H3,(H,16,17)/b12-8-
ALFAUKAZTBOLKV-WQLSENKSSA-N
CC1=C2NC(=O)\C(OC2=CC=C1)=C\C1=CC=CN1
C14H12N2O2
CC1=C2NC(=O)C(OC2=CC=C1)=CC1=CC=CN1
null
(2Z)-5-methyl-2-[(1H-pyrrol-2-yl)methylidene]-3,4-dihydro-2H-1,4-benzoxazin-3-one
null
null
null
InChI=1S/C31H33F3N6O2/c1-3-42-31(41)29(28-26-12-20(32)14-38(26)17-35-28)40-16-25-24(30(33)34)13-23(18(2)27(25)36-40)19-4-6-21(7-5-19)39-11-10-37-9-8-22(39)15-37/h4-7,13,16-17,20,22,29-30H,3,8-12,14-15H2,1-2H3/t20-,22?,29?/m1/s1
ALFBPBRWWYBTBE-XBTJGWDESA-N
CCOC(=O)C(C1=C2C[C@H](CN2C=N1)F)N3C=C4C(=CC(=C(C4=N3)C)C5=CC=C(C=C5)N6CCN7CCC6C7)C(F)F
C31H33F3N6O2
CCOC(=O)C(C1=C2CC(CN2C=N1)F)N3C=C4C(=CC(=C(C4=N3)C)C5=CC=C(C=C5)N6CCN7CCC6C7)C(F)F
ethyl 2-[6-[4-(1,4-diazabicyclo[3.2.1]octan-4-yl)phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
ethyl 2-[6-(4-{1,4-diazabicyclo[3.2.1]octan-4-yl}phenyl)-4-(difluoromethyl)-7-methyl-2H-indazol-2-yl]-2-[(6R)-6-fluoro-5H,6H,7H-pyrrolo[1,2-c]imidazol-1-yl]acetate
null
null
null
InChI=1S/C23H18F5N4O2.C2H4O2.Pb/c24-19-18(20(25)22(27)23(28)21(19)26)17-15-3-1-13(31-15)11-29-5-7-33-9-10-34-8-6-30-12-14-2-4-16(17)32-14;1-2(3)4;/h1-4,11-12H,5-10H2;1H3,(H,3,4);/q-1;;+2/p-1
ALFJZVKARZUANM-UHFFFAOYSA-M
CC(=O)[O-][Pb++]123[N-]4C5=CC=C4C(=C4C=CC(C=[N]1CCOCCOCC[N]2=C5)=[N]34)C1=C(F)C(F)=C(F)C(F)=C1F |c:6,8,13,16,28,34,42,t:11,30,38,(6.91,2.11,;6.18,2.53,;6.18,3.38,;5.44,2.11,;4.95,3.73,;2.63,5.18,;1.24,4.5,;,5.55,;.67,6.91,;2.31,6.66,;3.44,7.79,;5.05,7.59,;6.18,8.74,;7.6,8.09,;7.33,6.55,;8.48,5.4,;8.11,4,;9.3,2.93,;8.59...
C25H21F5N4O4Pb
null
null
null
null
null
null
InChI=1S/C21H25NO11/c1-11(23)28-10-16-17(29-12(2)24)18(30-13(3)25)19(31-14(4)26)20(32-16)33-21(27)22-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,22,27)/t16-,17+,18+,19-,20+/m1/s1
ALFLVBHFJBJKKU-CXQPBAHBSA-N
CC(=O)OC[C@H]1O[C@@H](OC(=O)NC2=CC=CC=C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
C21H25NO11
CC(=O)OCC1C(C(C(C(O1)OC(=O)NC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(phenylcarbamoyloxy)oxan-2-yl]methyl acetate
[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(phenylcarbamoyl)oxy]oxan-2-yl]methyl acetate
null
null
null
InChI=1S/2C10H15.2CH3N.2Cl.2Ti/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-2;;;;/h2*1-5H3;2*1H3;;;;/q2*-1;2*-2;2*-1;2*+4
ALFNMVXWFWXYNT-UHFFFAOYSA-N
[Ti+4]123456([Cl-])[C]7(C)=[C]1(C)[C]2(C)=[C]3(C)[C-]47C.[Ti+4]1234([Cl-])([C]7(C)=[C]1(C)[C]2(C)=[C]3(C)[C-]47C)([N--]5C)[N--]6C |(3.33,8.95,;.89,8.25,;4.11,11.45,;3.79,12.67,;2.57,11.45,;2.9,12.67,;1.24,12.22,;,12.49,;3.33,13.58,;3.33,14.85,;5.45,12.22,;6.69,12.49,;7.32,5.9,;9.76,6.6,;8.11,3.4,;7.78,2.17,;6.57,3.4,;6...
C22H36Cl2N2Ti2
[Ti+4]123456([Cl-])[C]7(C)=[C]1(C)[C]2(C)=[C]3(C)[C-]47C.[Ti+4]1234([Cl-])([C]7(C)=[C]1(C)[C]2(C)=[C]3(C)[C-]47C)([N--]5C)[N--]6C
null
null
null
null
null
InChI=1S/C26H19F3N2O4/c1-33-21-12-17(9-10-18(21)27)16-7-5-15(6-8-16)11-22-26(32)31(14-35-22)23-13-34-25(30-23)24-19(28)3-2-4-20(24)29/h2-12,23H,13-14H2,1H3
ALFQCOSWURZPCQ-UHFFFAOYSA-N
COC1=C(F)C=CC(=C1)C1=CC=C(C=C2OCN(C3COC(=N3)C3=C(F)C=CC=C3F)C2=O)C=C1
C26H19F3N2O4
null
null
3-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-5-({4'-fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl}methylidene)-1,3-oxazolidin-4-one
null
null
null
InChI=1S/C16H19ClN4O3/c1-10(14(22)24-4)19-15(23)16(2,3)21-9-7-12(20-21)13-11(17)6-5-8-18-13/h5-10H,1-4H3,(H,19,23)/t10-/m0/s1
ALFTVXMEMHASOP-JTQLQIEISA-N
COC(=O)[C@H](C)NC(=O)C(C)(C)N1C=CC(=N1)C1=C(Cl)C=CC=N1
C16H19ClN4O3
null
null
methyl (2S)-2-{2-[3-(3-chloropyridin-2-yl)-1H-pyrazol-1-yl]-2-methylpropanamido}propanoate
null
null
null