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1
DateData labelPlate Well
Fragment No.
CAS ID
Scifinder Name
MWSMILES
2
11/5/17a40NAa40NANANA
FC(C=CC(S(=O)(F)=O)=C1)=C1CNCCCN2C3=NC=NC(N)=C3N=C2SC4=CC(OCO5)=C5C=C4I
3
11/5/17a44NAa44NANANA
NC1=C2C(N(CC3CN(CC4=CC=CC(S(=O)(F)=O)=C4)C3)C(SC5=CC(OCO6)=C6C=C5I)=N2)=NC=N1
4
11/5/17a50NAa50NANANA
NC1=C2C(N(C[C@H]3CCCN(CC4=CC=CC(S(=O)(F)=O)=C4)C3)C(SC5=CC(OCO6)=C6C=C5I)=N2)=NC=N1
5
11/5/17a51NAa51NANANA
NC1=C2C(N(C[C@@H]3CCCN(CC4=CC=CC(S(=O)(F)=O)=C4)C3)C(SC5=CC(OCO6)=C6C=C5I)=N2)=NC=N1
6
11/5/17c10NAc10NANA267.284
OC(=O)c1cccc(c1)C(=O)N1Cc2ccccc2C1
7
11/5/17c11NAc11NANA352.39
CCc1cc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)cc1OC
8
11/5/17c12NAc12NANA338.363
CCc1cc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)cc1OC
9
11/5/17c13NAc13NANA366.417
CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1OC
10
11/5/17c14NAc14NANA366.417
CCCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
11
11/5/17c15NAc15NANA556.4
c1cc(ccc1COC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N
12
11/5/17c22NAc23NA
geldanamycin
560.64
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
13
11/5/17c23NAc22NAADP427.201
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
14
11/5/17c5NAc5NANA336.79
NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C2)c(Cl)c1
15
11/5/17c6NAc6NANA283.327
COc1cccc(C(=O)N2Cc3ccccc3C2C)c1O
16
11/5/17c7NAc7NANA338.363
COc1ccc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)c1
17
11/5/17c8NAc8NANA366.417
COc1ccc(-c2n[nH]c(C)c2-c2cc3OCCOc3cc2C)c(O)c1C
18
11/5/17c9NAc9NANA380.444
CCc1cc(-c2n[nH]c(C)c2-c2cc3OCCOc3cc2C)c(O)cc1OC
19
11/5/17f1A1113050-47-0
Benzoic acid, 3-methyl-, hydrazide
150,18
Cc1cccc(c1)C(=O)NN
20
11/5/17f10A10105467-72-1
Ethanone, 2-amino-1-(4- bromophenyl)-, hydrochloride (1:1)
250,52
[Cl-].[NH3+]CC(=O)c1ccc(Br)cc1
21
11/5/17f11A1111
219929-40-5
Imidazo[2,1-c ][1,2,4]triazine, 3-(3,4-difluorophenyl)-1,4,6,7- tetrahydro-
236,22
Fc1ccc(cc1F)C2=NNC3=NCCN3C2
22
11/5/17f12A121261008-98-8
Benzeneacetic acid, 3-chloro- α-hydroxy-
186,59
OC(C(O)=O)c1cccc(Cl)c1
23
11/5/17f13B113
499770-63-7
1H -Pyrazole-5-methanamine, 1,3-dimethyl-
125,20
Cn1nc(C)cc1CN
24
11/5/17f14B214
859850-77-4
2-Furanmethanamine, N - methyl-5-(3-pyridinyloxy)-
204,23
CNCc1oc(Oc2cccnc2)cc1
25
11/5/17f15B315
301843-27-6
Benzoic acid, 2-hydroxy-, compd. with N ,N - diethylethanimidamide (1:1)
252,30
CCN(CC)C(C)=N
26
11/5/17f16B416
1311649-76-9
Acetamide, 2- [(cyanomethyl)methylamino]-N-(6-methyl-2-pyridinyl)-
218,25
CN(CC#N)CC(=O)Nc1cccc(C)n1
27
11/5/17f17B517
205927-64-6
Benzoic acid, 3- (dimethylamino)-, hydrazide
179,22
CN(C)c1cccc(C(=O)NN)c1
28
11/5/17f18B61834547-28-9
Benzeneacetic acid, 4-fluoro- , hydrazide
168,17
NNC(=O)Cc1ccc(F)cc1
29
11/5/17f19B719
524674-08-6
Pyrrolidine, 2-(2,3-dihydro- 1,4-benzodioxin-6-yl)-
205,25
C1CNC(C1)c2ccc3OCCOc3c2
30
11/5/17f2A2276644-74-1
1H-Isoindol-3-amine
168,62
NC1=NCc2ccccc12
31
11/5/17f20B820
1119391-48-8
1H -Pyrazole-4-carbonitrile, 5- amino-3-(1-pyrrolidinyl)-
177,20
Nc1[nH]nc(N2CCCC2)c1C#N
32
11/5/17f21B921
102392-91-6
1- Piperidinecarboximidamide, hydriodide (1:1)
255,10
NC(=N)N1CCCCC1
33
11/5/17f22B1022
878595-52-9
3-Isoxazolecarboxamide, 5- methyl-N -(2,2,2- trifluoroethyl)-
208,13
Cc1onc(c1)C(=O)NCC(F)(F)F
34
11/5/17f23B1123
923192-35-2
1-Piperidineacetamide, 4- methyl-N -[3-(1-methylethyl)- 5-isoxazolyl]-
265,35
CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C
35
11/5/17f24B1224
923810-83-7
2-Thiophenebutanamide, γ- oxo-N -[1-(3-pyridinyl)ethyl]-
288,36
CC(NC(=O)CCC(=O)c1sccc1)c2cccnc2
36
11/5/17f25C125
831183-48-3
3-Pyridinecarbonitrile, 4,6- dimethyl-2-[[3-(4- morpholinyl)propyl]amino]-
274,36
Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1
37
11/5/17f26C226
929975-79-1
2-Thiazolamine, 4-methyl-5- (1-methyl-1H -imidazol-2-yl)-
194,26
Cn1ccnc1c2sc(N)nc2C
38
11/5/17f27C327
923208-22-4
1,3,5-Triazine-2,4-diamine, 6- [1-(hexahydro-1H-azepin-1- yl)ethyl]-N2,N2-dimethyl-
264,37
CC(N1CCCCCC1)c2nc(N)nc(n2)N(C)C
39
11/5/17f28C42820173-24-4
3-Pyridineethanamine
122,17
[NH3+]CCc1cccnc1
40
11/5/17f29C52951528-02-0
3- Thiophenecarboximidamide, hydrochloride (1:1)
162,64
NC(=N)c1cscc1
41
11/5/17f3A33
838813-44-8
Thiourea, N -(4-bromo-2- chlorophenyl)-N '-methyl-
279,58
CNC(=S)Nc1ccc(Br)cc1Cl
42
11/5/17f30C630
868755-68-4
2-Furanmethanamine, 5- (trifluoromethyl)-
165,11
NCc1oc(cc1)C(F)(F)F
43
11/5/17f31C731
845885-83-8
Methanone, 1-piperidinyl-3- piperidinyl-
232,75
O=CC1CCCN(C1)N2CCCCC2
44
11/5/17f32C8326232-11-7
Benzoic acid, 4- (aminomethyl)-, methyl ester, hydrochloride (1:1)
201,65
COC(=O)c1ccc(CN)cc1
45
11/5/17f33C93338980-96-0
Benzenecarboximidamide, 4- (trifluoromethyl)-
224,61
NC(=N)c1ccc(cc1)C(F)(F)F
46
11/5/17f34C1034
923803-92-3
Guanidine, N -(4-ethoxy-8- methyl-2-quinazolinyl)-
270,37
CCOc1nc(NC(N)=N)nc2c(C)cccc12
47
11/5/17f35C1135
289487-79-2
1H-Indole-3-ethanamine, N- [(1-methyl-1H-pyrrol-2- yl)methyl]-
253,34
Cn1cccc1CNCCc2c[nH]c3ccccc23
48
11/5/17f36C1236
1177318-36-3
Benzenemethanamine, 2- chloro-N -methyl-5-nitro-
237,08
CNCc1cc(ccc1Cl)[N+]([O-])=O
49
11/5/17f37D137
1049717-38-5
1H -Imidazole-2- methanamine, N ,1-dimethyl-
198,09
CNCc1nccn1C
50
11/5/17f38D238
1090352-33-2
Imidazo[1,2-a]pyridine-2- acetamide, N-phenyl-
251,28
C1(=CC=CC=C1)NC(CC=1N=C2N(C=CC=C2)C1)=O
51
11/5/17f39D339
401597-32-8
Cyclohexanecarboxamide, N- [(tetrahydro-2- furanyl)methyl]-
211,30
O1C(CCC1)CNC(=O)C1CCCCC1
52
11/5/17f4A44
1055196-50-3
1H -Azepine, hexahydro-1-(6- methyl-4-pyrimidinyl)-
227,74
CC1=CC(=NC=N1)N1CCCCCC1
53
11/5/17f40D440
1090518-66-3
4(3H)-Quinazolinone, 2-[[(1- cyclopropylethyl)methylamin o]methyl]-
257,33
C1(CC1)C(C)N(C)CC1=NC2=CC=CC=C2C(N1)=O
54
11/5/17f41D54182846-28-4
3-Pyridinecarboxylic acid, 6- (dimethylamino)-
166,18
CN(C)c1ccc(cn1)C(O)=O
55
11/5/17f42D642
501442-73-5
3-Furancarboxamide, 2,5- dimethyl-N-4-pyridinyl-
216,24
CC=1OC(=CC1C(=O)NC1=CC=NC=C1)C
56
11/5/17f43D743
1171575-61-3
1H-Pyrazole-4-acetamide, 1,3,5-trimethyl-N-2-pyridinyl-
244,29
CN1N=C(C(=C1C)CC(=O)NC1=NC=CC=C1)C
57
11/5/17f44D844
1090496-96-0
1-Isoquinolineacetamide, 2- acetyl-1,2-dihydro-N,N- dimethyl-
258,32
C(C)(=O)N1C(C2=CC=CC=C2C=C1)CC(=O)N(C)C
58
11/5/17f45D9450456-05-03
Benzenemethanol, α- (aminomethyl)-4-fluoro-
155,17
NCC(O)C1=CC=C(C=C1)F
59
11/5/17f46D104696783-68-5
Acetamide, N-[3- (aminomethyl)phenyl]-
164,20
NCC=1C=C(C=CC1)NC(C)=O
60
11/5/17f47D114789702-89-6
Phenol, 5-(aminomethyl)-2- methoxy-, hydrochloride (1:1)
153,18
NCC=1C=CC(=C(C1)O)OC
61
11/5/17f48D1248
774553-49-0
4-Pyridinemethanamine, N- (2,3-dihydro-1,4-benzodioxin-6-yl)-
242,27
O1CCOC2=C1C=CC(=C2)NCC2=CC=NC=C2
62
11/5/17f49E14914122-38-4
Carbamimidothioic acid, (2- chlorophenyl)methyl ester
200,69
NC(N)SCc1ccccc1Cl
63
11/5/17f5A55
914206-26-1
4-Morpholineethanamine, β- ethyl-β-methyl-
172,30
C(C)C(CN)(N1CCOCC1)C
64
11/5/17f50E250
312923-57-2
6H-Purin-6-one, 1,9-dihydro- 8-(1-piperidinyl)-
219,25
N1(CCCCC1)C=1NC=2N=CNC(C2N1)=O
65
11/5/17f51E351
929868-45-1
Furo[2,3-d]pyrimidine-3(4H)- propanamine, 4-imino- N,N,5,6-tetramethyl-
248,33
N=C1C2=C(N=CN1CCCN(C)C)OC(=C2C)C
66
11/5/17f52E452
1118862-09-1
1H-Imidazole-1-acetamide, N- (4-methylcyclohexyl)-
221,30
CC1CCC(CC1)NC(CN1C=NC=C1)=O
67
11/5/17f53E553
1212574-75-8
INDEX NAME NOT YET ASSIGNED
253,32
O[C@H]1[C@H](N)[C@H]2CO[C@H](O2)[C@H]1SC3=CC=CC=C3
68
11/5/17f54E654
1371533-72-0
3-Oxetanamine, 3-[[5-(1,1- dimethylethyl)-3- isoxazolyl]methyl]-
210,28
CC(C)(C)C1=CC(=NO1)CC1(COC1)N
69
11/5/17f55E755
1421058-66-3
1,2-Cyclopentanediol, 3- amino-4-(3-methylphenyl)-, (1R,2S,3R)-
243,74
N[C@H]1[C@@H]([C@@H](CC1C1=CC(=CC=C1)C)O)O
70
11/5/17f56E856
1022915-33-8
1,4-Oxazepin-6-ol, hexahydro- , (6R)-
153,65
O1CCNC[C@H](C1)O
71
11/5/17f57E957
NO CAS AVAILABLE
NO NAME ASSIGNED IN SCIFINDER
354,24
O=C(C[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)NCC2=CC=CC=N2
72
11/5/17f58E1058
1185170-55-1
1,2,4-Oxadiazole, 3-(1- methylethyl)-5-(2- pyrrolidinyl)-
126,16
CC(C)C1=NOC(=N1)C1NCCC1
73
11/5/17f59E1159
1020349-31-8
3H -Oxazolo[3,4-a ]pyrazin-3- one, hexahydro-
178,61
C1OC(N2C1CNCC2)=O
74
11/5/17f6A66
114413-77-3
1,3-Benzodioxole-5- methanamine, N -cyclopentyl-
219,30
C1(CCCC1)NCC1=CC2=C(OCO2)C=C1
75
11/5/17f60E12601148-11-4
1,2-Pyrrolidinedicarboxylic acid, 1-(phenylmethyl) ester, (2S)-
249,26
[O-]C(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2
76
11/5/17f61F16198-92-0
3-Pyridinecarboxamide
122,12
NC(=O)c1cccnc1
77
11/5/17f62F2627524-50-7
L-Phenylalanine, methyl ester, hydrochloride (1:1)
179,22
[H+].[Cl-].COC(=O)C(N)Cc1ccccc1
78
11/5/17f63F36383-67-0
1H-Purine-2,6-dione, 3,7- dihydro-3,7-dimethyl-
180,16
Cn1cnc2N(C)C(=O)NC(=O)c12
79
11/5/17f64F46473-40-5
6H-Purin-6-one, 2-amino-1,9- dihydro-
151,13
NC1=NC(=O)c2[nH]cnc2N1
80
11/5/17f65F56562-23-7
Benzoic acid, 4-nitro-
167,12
OC(=O)c1ccc(cc1)[N+]([O-])=O
81
11/5/17f66F66695-25-0
2(3H)-Benzoxazolone, 5- chloro-
169,57
Clc1ccc2OC(=O)Nc2c1
82
11/5/17f67F767660-88-8
Pentanoic acid, 5-amino-
117,15
NCCCCC(O)=O
83
11/5/17f68F868496-46-8
Imidazo[4,5-d]imidazole- 2,5(1H,3H)-dione, tetrahydro-
142,12
O=C1NC2NC(=O)NC2N1
84
11/5/17f69F9697164-43-4
4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro- 2,6-dioxo-
171,11
NC1=C(NC(=O)NC1=O)C(O)=O
85
11/5/17f7A77
487006-82-6
1-Piperidineacetamide, N -1,3- benzodioxol-5-yl-
262,30
O=C(CN1CCCCC1)Nc2ccc3OCOc3c2
86
11/5/17f70F1070332-80-9
L-Histidine, 1-methyl-
169,18
Cn1cnc(CC(N)C(O)=O)c1
87
11/5/17f71F117158-08-2
1H-Purine-2,6-dione, 3,7- dihydro-1,3,7-trimethyl-
194,19
Cn1cnc2N(C)C(=O)N(C)C(=O)c12
88
11/5/17f72F1272543-38-4
L-Homoserine, O- [(aminoiminomethyl)amino]-
176,17
NC(CCON=C(N)N)C(O)=O
89
11/5/17f73G17313395-35-2
1H -Thieno[3,4-d ]imidazole-6- pentanoic acid, 2-amino-3a,4,6,6a-tetrahydro-, (3aR ,6S ,6aS )-
243,33
NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(O)=O)N1
90
11/5/17f74G27451-41-2
1,2-Benzenediol, 4-[(1R)-2- amino-1-hydroxyethyl]-
169,18
NC[C@H](O)c1ccc(O)c(O)c1
91
11/5/17f75G37513311-84-7
Propanamide, 2-methyl-N-[4- nitro-3- (trifluoromethyl)phenyl]-
276,21
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
92
11/5/17f76G47698-79-3
L-Proline, 5-oxo-
129,11
OC(=O)C1CCC(=O)N1
93
11/5/17f77G5770157-06-02D-Arginine174,20
N[C@H](CCCN=C(N)N)C(O)=O
94
11/5/17f78G678556-33-2
Glycine, glycylglycyl-
189,17
NCC(=O)NCC(=O)NCC(O)=O
95
11/5/17f79G7791468-26-4
3H-1,2,3-Triazolo[4,5- d]pyrimidine-5,7(4H,6H)- dione
171,11
O=C1NC(=O)C2=NNNC2=N1
96
11/5/17f8A883337-06-02
1,3,5-Cycloheptatrien-1- amine, N-(1-methylethyl)-7- [(1-methylethyl)imino]-
204,32
CC(C)NC1=CC=CC=CC1=NC(C)C
97
11/5/17f80G880723-46-6
Benzenesulfonamide, 4- amino-N-(5-methyl-3- isoxazolyl)-
253,28
Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
98
11/5/17f81G981541-15-1
1-Propanaminium, 3-carboxy- 2-hydroxy-N,N,N-trimethyl-, inner salt, (2R)-
161,20
C[N+](C)(C)CC(O)CC([O-])=O
99
11/5/17f82G10823316-09-04
1,2-Benzenediol, 4-nitro-
155,11
Oc1ccc(cc1O)[N+]([O-])=O
100
11/5/17f83G1183
157837-31-5
Benzenamine, 3-(5-oxazolyl)-
160,17
Nc1cccc(c1)c2ocnc2
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Sheet1