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9-Hydroxy risperidone |
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ID: B187329 CAS:144598-75-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n12c(nc(c(c1=O)CCN1CCC(c3noc4c3ccc(c4)F)CC1)C)C(O)CCC2 FORMULA: C23H27FN4O3
MASS: 426.4839
EXACT MASS: 426.2067190
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 N 6
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N 1 0.0000
C 2 0.8208 0.0000
C 3 0.8233 1.4243 0.0000
C 4 1.4250 1.6466 0.8212 0.0000
N 5 1.4150 0.8155 1.6375 1.4229 0.0000
N 6 6.3961 6.7532 5.5810 5.1070 6.3675 0.0000
C 7 1.6445 1.4250 1.4243 0.8250 0.8228 5.5496
C 8 5.9311 6.2103 5.1357 4.5785 5.7589 0.8237
C 9 6.5461 6.7379 5.7795 5.1480 6.2065 1.4144
O 10 7.1718 7.4966 6.3619 5.8547 7.0721 0.8178
C 11 7.2317 7.4692 6.4458 5.8560 6.9681 1.3359
C 12 2.1777 2.4699 1.4250 0.8233 2.1766 4.2841
N 13 3.5863 3.7699 2.8500 2.1761 3.2906 3.1071
C 14 6.6592 6.7523 5.9378 5.2364 6.1469 2.2271
C 15 7.9641 8.1591 7.1916 6.5693 7.6181 2.1336
O 16 1.4259 2.1768 0.8250 1.4264 2.4625 5.3395
C 17 1.4280 0.8254 2.1802 2.4720 1.4209 7.5784
C 18 5.1357 5.3933 4.3506 3.7673 4.9356 1.5217
C 19 2.8500 2.9658 2.1769 1.4250 2.4673 3.9186
C 20 0.8233 1.4243 1.4250 2.1761 2.1680 6.9272
C 21 8.0558 8.1686 7.3183 6.6370 7.5668 2.7438
C 22 5.0049 5.1387 4.2750 3.5863 4.5833 2.2321
C 23 4.5707 4.9268 3.7595 3.2803 4.5714 1.8299
C 24 4.2750 4.3531 3.5863 2.8500 3.7712 2.9445
C 25 3.7673 4.1107 2.9630 2.4641 3.7665 2.6444
C 26 7.4469 7.5062 6.7393 6.0221 6.8722 2.7839
C 27 2.4678 2.1769 2.1770 1.4280 1.4292 5.2712
F 28 8.7424 8.8080 8.0259 7.3181 8.1712 3.5585
O 29 2.1835 1.4337 2.8580 2.9763 1.6529 8.0158
C 30 1.4250 1.6466 2.1761 2.8500 2.4621 7.7304
C 31 1.6445 1.4250 2.4678 2.9670 2.1713 8.0297
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 4.9361 0.0000
C 9 5.3907 0.9084 0.0000
O 10 6.2500 1.3269 1.3786 0.0000
C 11 6.1481 1.3307 0.8161 0.8310 0.0000
C 12 1.4280 3.7673 4.3689 5.0350 5.0574 0.0000
N 13 2.4678 2.4684 2.9741 3.7848 3.7000 1.4250
C 14 5.3546 1.6160 0.8176 2.1430 1.4172 4.5130
C 15 6.8053 2.1303 1.4220 1.4751 0.8237 5.7864
O 16 2.1795 5.0049 5.7383 6.1460 6.3349 1.6481
C 17 2.1777 7.0305 7.5433 8.3201 8.2823 3.2953
C 18 4.1128 0.8233 1.4659 2.1438 2.0962 2.9630
C 19 1.6445 3.2916 3.7727 4.6070 4.5142 0.8254
C 20 2.4678 6.5275 7.1953 7.7227 7.8466 2.8500
C 21 6.7739 2.5155 1.6387 2.2102 1.4231 5.8945
C 22 3.7713 1.4259 1.6286 2.7064 2.4169 2.8500
C 23 3.7625 1.4333 2.2417 2.6024 2.7633 2.4570
C 24 2.9658 2.1806 2.4527 3.4944 3.2418 2.1777
C 25 2.9644 2.1777 2.8891 3.4060 3.4997 1.6408
C 26 6.0953 2.3212 1.4231 2.4700 1.6423 5.3161
C 27 0.8233 4.5825 4.9196 5.9094 5.7088 1.6500
F 28 7.3966 3.3329 2.4443 2.9816 2.2278 6.6012
O 29 2.4756 7.4117 7.8465 8.7247 8.6149 3.7806
C 30 2.9670 7.3095 7.9526 8.5212 8.6218 3.5863
C 31 2.8500 7.5387 8.1118 8.7975 8.8228 3.7713
N 13 C 14 C 15 O 16 C 17 C 18
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N 13 0.0000
C 14 3.0881 0.0000
C 15 4.3960 1.6441 0.0000
O 16 2.9710 6.0076 7.1175 0.0000
C 17 4.5824 7.5317 8.9629 2.8538 0.0000
C 18 1.6451 1.8902 2.8496 4.2750 6.2120 0.0000
C 19 0.8233 3.8161 5.1934 2.4735 3.7713 2.4684
C 20 4.2750 7.3628 8.6028 1.6430 1.6500 5.7558
C 21 4.4720 1.4199 0.8256 7.3361 8.9506 3.0888
C 22 1.4250 1.6638 3.0348 4.3572 5.9352 0.8250
C 23 1.4218 2.7185 3.5613 3.5781 5.7522 0.8284
C 24 0.8233 2.4007 3.8517 3.7753 5.1387 1.4295
C 25 0.8250 3.2166 4.2708 2.8500 4.9361 1.4250
C 26 3.8936 0.8259 1.4252 6.8280 8.2720 2.7021
C 27 2.1770 4.7822 6.3082 2.8544 2.8500 3.7715
F 28 5.1764 2.0883 1.5200 8.0847 9.5729 3.8725
O 29 4.9434 7.7517 9.2526 3.5945 0.8250 6.5885
C 30 5.0042 8.0824 9.3667 2.4641 1.4316 6.5267
C 31 5.1377 8.1594 9.5336 2.9644 0.8254 6.7320
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 3.5863 0.0000
C 21 5.2227 8.7424 0.0000
C 22 2.1777 5.7000 3.0511 0.0000
C 23 2.1720 5.1266 3.8796 1.4306 0.0000
C 24 1.4250 5.0045 3.8155 0.8254 1.6500 0.0000
C 25 1.4259 4.3498 4.4984 1.6481 0.8161 1.4301
C 26 4.5976 8.1632 0.8161 2.4751 3.5279 3.1734
C 27 1.4243 3.2911 6.1981 3.2932 3.5818 2.4678
F 28 5.8947 9.4508 0.8233 3.7521 4.6766 4.4720
O 29 4.1201 2.4750 9.1691 6.2197 6.2109 5.4010
C 30 4.2750 0.8212 9.4759 6.4258 5.9208 5.7000
C 31 4.3531 1.4243 9.5723 6.5308 6.2010 5.7588
C 25 C 26 C 27 F 28 O 29 C 30
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C 25 0.0000
C 26 4.0424 0.0000
C 27 2.8502 5.4804 0.0000
F 28 5.2649 1.3019 6.7739 0.0000
O 29 5.4005 8.4516 2.9722 9.7429 0.0000
C 30 5.1336 8.8717 3.7713 10.1666 2.1847 0.0000
C 31 5.3916 8.9215 3.5863 10.2232 1.4295 0.8250
C 31
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C 31 0.0000
ATOMIC CHARGES
N 1 -0.2823296562
C 2 0.1526901516
C 3 0.2588862478
C 4 0.0489205215
N 5 -0.2342118146
N 6 -0.0813713126
C 7 0.0613542304
C 8 0.1002574529
C 9 0.0539925241
O 10 -0.3536376421
C 11 0.1787462135
C 12 0.0497104161
N 13 -0.2723532104
C 14 0.0067114643
C 15 0.0698308367
O 16 -0.2672492247
C 17 0.2080540514
C 18 0.0463886769
C 19 0.0770077578
C 20 0.1103260075
C 21 0.1432749363
C 22 0.0233945187
C 23 0.0233945187
C 24 0.0724910178
C 25 0.0724910178
C 26 0.0298842152
C 27 0.0519590558
F 28 -0.2040650204
O 29 -0.2149802979
C 30 0.0276955101
C 31 0.0427368361
BOND ANGLES
5 7 4 Nar Car Car 119.422
7 4 3 Car Car Car 119.815
10 11 9 O2 Car Car 113.630
11 9 8 Car Car Car 100.862
31 17 2 C3 C3 Car 119.358
17 2 1 C3 Car Nar 120.321
22 18 23 C3 C3 C3 119.821
18 23 25 C3 C3 C3 120.110
15 21 26 Car Car Car 120.473
21 26 14 Car Car Car 119.701
2 17 31 Car C3 C3 119.358
17 31 30 C3 C3 C3 120.321
4 7 5 Car Car Nar 119.422
7 5 2 Car Nar Car 120.866
23 18 22 C3 C3 C3 119.821
18 22 24 C3 C3 C3 120.029
9 11 10 Car Car O2 113.630
11 10 6 Car O2 Nar 108.238
26 21 15 Car Car Car 120.473
21 15 11 Car Car Car 119.270
TORSION ANGLES
5 2 1 3 0.026
5 2 1 20 179.974
17 2 1 3 179.974
17 2 1 20 0.026
4 3 1 2 0.026
4 3 1 20 179.974
16 3 1 2 179.974
16 3 1 20 0.026
7 4 3 1 0.026
7 4 3 16 179.974
12 4 3 1 179.974
12 4 3 16 0.026
7 5 2 1 0.026
7 5 2 17 179.974
10 6 8 18 179.974
10 6 8 9 0.026
27 7 4 3 179.974
27 7 4 12 0.026
5 7 4 3 0.026
5 7 4 12 179.974
6 8 18 23 0.026
6 8 18 22 179.974
9 8 18 23 179.974
9 8 18 22 0.026
11 9 8 6 0.026
11 9 8 18 179.974
14 9 8 6 179.974
14 9 8 18 0.026
11 10 6 8 0.026
15 11 9 8 179.974
15 11 9 14 0.026
10 11 9 8 0.026
10 11 9 14 179.974
19 12 4 3 179.974
19 12 4 7 0.026
24 13 19 12 179.974
25 13 19 12 0.026
26 14 9 8 179.974
26 14 9 11 0.026
21 15 11 9 0.026
21 15 11 10 179.974
29 17 2 1 179.974
29 17 2 5 0.026
31 17 2 1 0.026
31 17 2 5 179.974
8 18 23 25 179.974
22 18 23 25 0.026
13 19 12 4 179.974
30 20 1 2 0.026
30 20 1 3 179.974
28 21 26 14 179.974
15 21 26 14 0.026
18 22 24 13 0.026
18 23 25 13 0.026
22 24 13 19 179.974
22 24 13 25 0.026
23 25 13 19 179.974
23 25 13 24 0.026
21 26 14 9 0.026
31 30 20 1 0.026
17 31 30 20 0.026
2 17 31 30 0.026
29 17 31 30 179.974
4 7 5 2 0.026
27 7 5 2 179.974
8 18 22 24 179.974
23 18 22 24 0.026
9 11 10 6 0.026
15 11 10 6 179.974
26 21 15 11 0.026
28 21 15 11 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 13 is chiral: counterclockwise
C 17 is chiral: counterclockwise
C 18 is chiral: counterclockwise
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