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CIS-{(1,3-Dihydro-1,3-doxo-2H-isoindol-2yl)methyl-1-phenlyclopropanecarboxylic acid |
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ID: B187360 CAS:69160-56-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)c2c(C1=O)cccc2)C[C@H]1[C@](C1)(C(=O)O)c1ccccc1 FORMULA: C19H15NO4
MASS: 321.3267
EXACT MASS: 321.1001080
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.9800 0.0000
C 3 0.8180 2.7483 0.0000
C 4 0.8227 2.2151 1.3302 0.0000
C 5 1.2262 0.8221 2.0339 1.3955 0.0000
C 6 1.9789 0.8236 2.7968 1.8858 0.8194 0.0000
C 7 0.8288 1.3302 1.4676 1.4689 0.8281 1.6379
C 8 1.3313 3.0292 1.3357 0.8215 2.2073 2.6942
C 9 1.3261 3.2867 0.8263 1.3255 2.4931 3.1439
C 10 2.1474 0.8208 2.7765 2.6349 1.3333 1.6358
O 11 1.4720 1.9875 2.1325 0.8275 1.2935 1.3878
O 12 1.4618 3.1219 0.8172 2.1244 2.5402 3.3519
C 13 2.7860 0.8275 3.5685 2.9170 1.5785 1.1315
O 14 2.9565 1.4689 3.5381 3.4600 2.1341 2.2741
O 15 1.6119 1.3295 2.0863 2.2860 1.3331 1.9775
C 16 2.1287 4.0989 1.4960 2.0972 3.3077 3.9494
C 17 2.1396 3.6855 2.1106 1.5003 2.8779 3.2217
C 18 3.1595 1.4352 3.9750 3.0754 1.9471 1.2022
C 19 3.3820 1.4292 4.1112 3.6378 2.2503 1.9444
C 20 2.7097 4.4242 2.4498 2.2099 3.6053 4.0105
C 21 2.7066 4.6040 2.2129 2.4418 3.7867 4.3251
C 22 3.9849 2.1892 4.7994 3.8899 2.7682 2.0275
C 23 4.1602 2.1826 4.9094 4.3447 2.9861 2.5360
C 24 4.4191 2.4777 5.2123 4.4526 3.1963 2.5684
C 7 C 8 C 9 C 10 O 11 O 12
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C 7 0.0000
C 8 2.1336 0.0000
C 9 2.1312 0.8208 0.0000
C 10 1.3307 3.3934 3.4615 0.0000
O 11 1.7947 1.4667 2.1273 2.6239 0.0000
O 12 1.7947 2.1263 1.4626 2.9320 2.8973 0.0000
C 13 2.1571 3.7384 4.0716 1.3100 2.5146 3.9463
O 14 2.1303 4.2177 4.2570 0.8256 3.4092 3.5885
O 15 0.8180 2.9381 2.8438 0.8252 2.5335 2.1320
C 16 2.9129 1.4172 0.8146 4.2417 2.8584 1.8440
C 17 2.9207 0.8191 1.4209 4.1346 1.8554 2.8597
C 18 2.6891 3.8703 4.3460 2.0970 2.4760 4.4707
C 19 2.6465 4.4553 4.7020 1.4526 3.3117 4.3618
C 20 3.5306 1.4132 1.6353 4.8059 2.6606 3.0710
C 21 3.5287 1.6333 1.4132 4.8539 3.0741 2.6543
C 22 3.4872 4.6751 5.1700 2.7336 3.2530 5.2775
C 23 3.4514 5.1662 5.4691 2.2750 3.9234 5.1825
C 24 3.8066 5.2625 5.6763 2.8030 3.8987 5.5921
C 13 O 14 O 15 C 16 C 17 C 18
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C 13 0.0000
O 14 1.5332 0.0000
O 15 2.0431 1.4706 0.0000
C 16 4.8861 5.0222 3.5805 0.0000
C 17 4.3257 4.9599 3.7339 1.6404 0.0000
C 18 0.8250 2.3494 2.7564 5.1505 4.3305 0.0000
C 19 0.8269 1.1815 2.2778 5.5102 5.0883 1.4301
C 20 5.0989 5.6297 4.3205 1.4209 0.8146 5.1366
C 21 5.3477 5.6589 4.2565 0.8191 1.4172 5.5035
C 22 1.4301 2.7811 3.4693 5.9724 5.0964 0.8269
C 23 1.4292 1.8992 3.1002 6.2816 5.7506 1.6502
C 24 1.6502 2.6032 3.6104 6.4894 5.7542 1.4292
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 5.8425 0.0000
C 21 6.0325 0.8208 0.0000
C 22 1.6500 5.9081 6.3066 0.0000
C 23 0.8233 6.5275 6.7695 1.4280 0.0000
C 24 1.4280 6.5569 6.8933 0.8233 0.8250 0.0000
ATOMIC CHARGES
N 1 -0.2228655211
C 2 0.1141980451
C 3 0.2550928637
C 4 0.2550928637
C 5 0.0351644626
C 6 0.0174430289
C 7 0.1023272574
C 8 0.0583543004
C 9 0.0583543004
C 10 0.3675664235
O 11 -0.2694894101
O 12 -0.2694894101
C 13 -0.0125694565
O 14 -0.2453293640
O 15 -0.2453293640
C 16 0.0046728625
C 17 0.0046728625
C 18 -0.0037634043
C 19 -0.0037634043
C 20 0.0001499880
C 21 0.0001499880
C 22 -0.0003100799
C 23 -0.0003100799
C 24 -0.0000197525
BOND ANGLES
10 2 5 Cac C3 C3 108.502
2 5 7 C3 C3 C3 107.432
13 2 5 Car C3 C3 146.240
2 5 7 C3 C3 C3 107.432
6 2 5 C3 C3 C3 59.722
2 5 7 C3 C3 C3 107.432
9 8 4 Car Car C2 107.631
8 4 1 Car C2 Nam 108.132
5 2 10 C3 C3 Cac 108.502
13 2 10 Car C3 Cac 105.258
6 2 10 C3 C3 Cac 168.223
5 2 13 C3 C3 Car 146.240
10 2 13 Cac C3 Car 105.258
6 2 13 C3 C3 Car 86.519
20 21 16 Car Car Car 120.103
21 16 9 Car Car Car 119.774
24 22 18 Car Car Car 120.009
22 18 13 Car Car Car 119.923
4 8 9 C2 Car Car 107.631
8 9 3 Car Car C2 108.380
5 2 6 C3 C3 C3 59.722
2 6 5 C3 C3 C3 60.045
10 2 6 Cac C3 C3 168.223
2 6 5 C3 C3 C3 60.045
13 2 6 Car C3 C3 86.519
2 6 5 C3 C3 C3 60.045
16 21 20 Car Car Car 120.103
21 20 17 Car Car Car 120.124
18 22 24 Car Car Car 120.009
22 24 23 Car Car Car 120.069
TORSION ANGLES
10 2 5 7 0.026
10 2 5 6 179.974
13 2 5 7 179.974
13 2 5 6 0.026
6 2 5 7 179.974
6 2 5 6 0.026
9 3 1 4 0.026
9 3 1 7 179.974
12 3 1 4 179.974
12 3 1 7 0.026
8 4 1 3 0.026
8 4 1 7 179.974
11 4 1 3 179.974
11 4 1 7 0.026
2 5 7 1 179.974
6 5 7 1 179.974
2 6 5 2 0.026
2 6 5 7 0.026
5 7 1 3 179.974
5 7 1 4 0.026
17 8 4 1 179.974
17 8 4 11 0.026
9 8 4 1 0.026
9 8 4 11 179.974
16 9 3 1 179.974
16 9 3 12 0.026
8 9 3 1 0.026
8 9 3 12 179.974
5 2 10 14 179.974
5 2 10 15 0.026
13 2 10 14 0.026
13 2 10 15 179.974
6 2 10 14 179.974
6 2 10 15 0.026
5 2 13 18 0.026
5 2 13 19 179.974
10 2 13 18 179.974
10 2 13 19 0.026
6 2 13 18 0.026
6 2 13 19 179.974
21 16 9 3 179.974
21 16 9 8 0.026
20 17 8 4 179.974
20 17 8 9 0.026
22 18 13 2 179.974
22 18 13 19 0.026
23 19 13 2 179.974
23 19 13 18 0.026
21 20 17 8 0.026
20 21 16 9 0.026
24 22 18 13 0.026
24 23 19 13 0.026
22 24 23 19 0.026
4 8 9 3 0.026
4 8 9 16 179.974
17 8 9 3 179.974
17 8 9 16 0.026
5 2 6 5 0.026
10 2 6 5 0.026
13 2 6 5 179.974
16 21 20 17 0.026
18 22 24 23 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
C 5 is chiral: clockwise
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