Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
8,430
O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 3.6954 0.7249 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -0.6753 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -1.3791 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -0.6915 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 0.7143 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 1.4170 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.4701 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 2.6987 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.6857 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.4170 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 0.7482 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 -0.6453 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 -1.3966 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.7327 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -1.4884 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -2.7129 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -2.7426 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -1.3479 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 1.3518 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 11 19 1 0 12 11 2 0 12 18 1 0 13 12 1 0 14 13 2 0 14 9 1 0 15 4 1 0 15 14 1 0 16 15 2 0 17 13 1 0 M END
11,768
-2.558132
2.170725
0.001627
-6.193311
-2.50889
3.684422
-24,882.794507
8,432
O=C(O)c1c(F)c(F)c(F)c(F)c1F
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6731 1.2426 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 1.1514 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.0523 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -1.2406 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -1.2007 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 0.0201 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -0.0341 0.0995 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -2.3374 0.2005 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -2.4047 0.0748 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 -0.0739 -0.1611 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 2.2657 -0.2688 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 2.5410 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 2.5731 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 3.6809 -0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 8 1 0 6 5 1 0 6 7 1 0 10 3 1 0 11 2 1 0 12 1 1 0 12 13 2 0 14 12 1 0 M END
11,770
3.302859
-1.280082
-0.181802
-7.621909
-2.149699
5.47221
-24,951.06895
8,435
c1ccc([As](c2ccccc2)c2ccccc2)cc1
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.3115 -0.4652 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 0.7453 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 0.9676 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -0.0096 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -1.2223 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -1.4480 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 0.4129 -0.5965 As 0 0 0 0 0 3 0 0 0 0 0 0 3.8672 1.2319 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 1.1243 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 1.7560 3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 2.5009 3.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 2.6173 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 1.9916 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -1.3847 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 -2.1503 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 -3.4196 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -3.9343 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -3.1762 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -1.9087 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 14 1 0 7 4 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 8 1 0 13 12 2 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 18 1 0 M END
11,773
-0.20652
-0.636645
1.083065
-6.008274
-0.462594
5.54568
-79,744.947078
8,437
c1ccc(P(c2ccccc2)c2ccccc2)cc1
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.5182 -0.5416 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -0.5006 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 -0.3410 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -0.2384 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -0.2775 1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 -0.4259 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -0.0188 0.1412 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 0.5600 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.9457 1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 2.4747 3.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 1.6266 4.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 0.2499 3.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 -0.2807 2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -1.7679 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 -1.9772 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 -3.2604 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -4.3609 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -4.1686 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -2.8825 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 7 1 0 14 19 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END
11,776
-0.280275
-0.836882
1.10636
-5.749766
-0.517016
5.232749
-28,199.110088
8,439
O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.9472 1.0545 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 1.5185 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.5750 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -0.8025 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -1.2415 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -0.3154 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 -2.6676 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -3.3719 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -3.0304 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -1.5094 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -2.6833 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -0.4694 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 0.8088 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 1.8624 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 10 1 0 5 7 1 0 5 4 2 0 6 5 1 0 7 8 1 0 9 7 2 0 10 12 1 0 11 10 2 0 13 14 2 0 13 12 1 0 M CHG 2 7 1 8 -1 M END
11,779
1.184515
4.076476
-0.183499
-7.657284
-2.971483
4.685801
-19,526.290513
8,442
Cc1cccc(C(=O)O)c1C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8835 0.0543 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -0.0003 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 1.1893 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 1.1851 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 -0.0263 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -1.2368 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -1.2401 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -2.5115 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 -2.5113 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -3.5242 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -2.4661 1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 7 8 1 0 9 11 1 0 10 9 2 0 M END
11,782
-1.596231
4.023542
1.432648
-6.819173
-1.047638
5.771535
-13,590.519446
8,443
Cc1c(N)cccc1[N+](=O)[O-]
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8167 0.0090 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -0.0907 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 1.1025 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 1.0666 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -0.1328 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 -1.3222 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -1.2775 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 -2.5834 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -2.7270 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -3.4728 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 2.3293 0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 11 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 8 9 1 0 10 8 2 0 M CHG 2 8 1 9 -1 M END
11,783
1.116197
5.153579
1.569816
-6.051812
-2.073508
3.978304
-14,460.576894
8,444
O=[N+]([O-])c1cccc(Cl)c1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2121 -0.7015 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -1.3914 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.6925 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 0.7144 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 1.3828 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 0.6906 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 3.1144 -0.3673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 1.4302 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -1.4575 0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -2.6690 0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -0.8473 0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 9 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 9 10 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
11,784
-3.121937
-0.379804
0.076933
-6.900807
-2.96332
3.937487
-26,437.653966
8,445
Oc1ccc(Cl)c2ccccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.4406 -0.7667 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.6460 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 1.3582 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 0.7010 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.7385 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -1.4358 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.4108 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -0.6914 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 0.7162 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.3931 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 3.1570 0.0128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -2.7717 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 10 1 0 5 4 2 0 5 7 1 0 6 5 1 0 7 8 2 0 8 9 1 0 10 9 2 0 10 11 1 0 12 7 1 0 M END
11,787
-1.761067
-1.892048
-0.012506
-5.621872
-1.235397
4.386475
-25,053.535937
8,446
Cn1c(=O)[nH]c(=O)c2ccccc21
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.8688 -0.0310 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -0.0231 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -1.2245 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -2.4684 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 -3.6470 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 -3.6264 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -2.4028 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -1.2065 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 0.0748 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 0.2041 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 1.1853 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 1.2235 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 2.2831 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 1 0 3 2 1 0 3 8 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 11 1 0 9 10 2 0 12 11 1 0 12 13 2 0 M END
11,788
-2.678897
-3.326863
-0.069923
-6.389233
-1.425877
4.963357
-16,538.617015
8,447
c1ccc2c(-c3cccc4ccccc34)cccc2c1
RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 1.4075 0.7204 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -0.6946 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -1.3644 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 -0.6562 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.7785 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 1.4369 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 1.5086 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.8524 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -0.5616 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 -1.3194 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -2.8131 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -3.4574 1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -4.8647 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -5.6284 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -5.0167 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -5.7862 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 -5.1828 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 -3.7743 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -2.9987 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -3.5889 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 10 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 11 1 0 M END
11,789
0.005799
-0.005165
-0.075335
-5.71167
-1.055802
4.655868
-20,968.763102
8,448
O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
RDKit 3D 21 24 0 0 0 0 0 0 0 0999 V2000 -1.3195 0.2823 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 1.3386 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 1.2489 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.0940 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -0.9604 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -0.8664 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -0.0134 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -1.1643 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -1.1724 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -2.2047 -0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 0.1766 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 1.3012 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 1.2094 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 2.6246 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 3.7857 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 5.0385 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 5.1789 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 4.0633 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8389 2.7583 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 1.5886 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 0.3399 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 9 1 0 11 12 2 0 12 13 1 0 13 7 1 0 14 12 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 14 1 0 20 21 2 0 20 19 1 0 21 11 1 0 M END
11,790
-2.689391
3.739303
0.30786
-6.002832
-1.717038
4.285793
-23,992.7202
8,449
CCc1c(CC)c(CC)c(CC)c(CC)c1CC
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 0.3504 -0.0592 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -0.4017 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -0.8664 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 0.0812 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -0.3113 2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -1.6588 2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -2.6292 2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -2.2292 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -3.2485 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -3.5819 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -4.0983 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -4.9919 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -2.0545 4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -2.4466 4.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.7281 3.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 1.1081 3.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 1.5199 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 1.7174 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 15 1 0 6 13 1 0 7 11 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 12 11 1 0 13 14 1 0 16 15 1 0 17 4 1 0 18 17 1 0 M END
11,791
-0.102299
0.036561
-0.006204
-5.787862
0.225854
6.013716
-19,156.82248
8,450
CCc1cc(CC)c(CC)c(CC)c1CC
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.8128 0.0103 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 0.1744 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 1.0151 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 2.3970 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 3.2843 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 2.7683 -3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 1.3739 -3.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.4909 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -1.0081 -2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -1.7683 -2.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 0.8186 -4.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 0.7516 -4.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 3.7166 -4.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 3.9363 -5.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 4.7699 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 5.4567 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 3 2 1 0 5 15 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 12 1 0 11 7 1 0 13 6 1 0 14 13 1 0 15 16 1 0 M END
11,794
0.095114
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0.247624
6.108956
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8,451
c1ccc(-c2cccc3ccccc23)cc1
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.4735 -0.0321 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.8516 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 0.9581 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 0.1825 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.7050 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -0.8108 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 0.2453 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.9228 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 -0.9322 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 0.2378 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 1.4620 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 2.6754 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 3.8548 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 3.8673 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 2.7107 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 1.4759 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 16 1 0 7 4 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 15 14 2 0 16 15 1 0 M END
11,795
-0.141757
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0.016619
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4.576955
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8,454
Nc1ccc2c(c1)C(=O)c1cc(N)ccc1C2=O
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.6919 0.7213 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 1.4142 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 0.7357 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -0.6743 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -1.3741 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -0.6901 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -1.3848 -0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.4519 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -2.6789 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 -0.6750 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 0.7350 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.5086 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.7400 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 1.4128 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 0.7192 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -0.6922 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -1.3755 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 -1.3875 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 12 1 0 4 3 2 0 4 8 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 10 1 0 9 8 2 0 10 17 2 0 11 10 1 0 11 14 2 0 12 11 1 0 13 12 2 0 14 15 1 0 15 16 2 0 16 18 1 0 17 16 1 0 M END
11,798
0.000034
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0.006209
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3.415029
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8,455
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 4.8684 2.6158 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 2.0385 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 3.0884 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 1.3945 -1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.1241 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 -0.5101 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -0.3832 -3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 0.5040 -4.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 0.0410 -5.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -1.3220 -5.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -2.2122 -4.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -1.7563 -3.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -2.7948 -2.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 -3.9069 -2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -2.3802 -2.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 -3.2996 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -3.2193 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 -2.8899 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 5 6 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 16 1 0 M END
11,799
-1.326904
3.001756
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5.542959
-23,000.98354
8,456
Clc1c2ccccc2c(Cl)c2ccccc12
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.6703 -0.7213 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 0.6999 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 1.3960 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 0.7218 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -0.7276 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -1.4099 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -1.3954 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -0.7196 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -1.3938 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.6977 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 0.7235 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 1.4120 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 0.7297 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.3975 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 3.1623 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -3.1601 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 16 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 14 4 1 0 M END
11,800
0.000002
0.000008
-0.000268
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3.382375
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8,459
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 1.0064 -0.1183 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 -0.0845 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -1.2318 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -1.2608 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -0.0622 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 0.0487 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 1.0762 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 1.1597 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 2.2200 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -2.6058 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -3.4346 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -4.6473 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -2.5270 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 2 1 0 8 9 2 0 10 11 1 0 10 4 1 0 11 13 1 0 12 11 2 0 13 3 1 0 M END
11,804
-3.553505
0.028291
0.085109
-5.790583
-0.851716
4.938866
-18,421.709771
8,461
CC(C)(N)CO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8552 -0.0100 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 0.0267 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 -0.5683 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 1.4803 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 1.5295 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 -0.7202 1.1054 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 6 1 0 3 2 1 0 4 5 1 0 M END
11,807
-2.312998
-2.02341
0.60757
-6.66951
1.670779
8.34029
-7,864.462384
8,462
Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9240 0.0722 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.0902 0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 1.2587 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 1.2487 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 0.0596 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 0.0158 0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -1.0959 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 -1.1329 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -2.1916 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -2.4067 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 2.5851 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 3.2870 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 2.5305 0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 5.1668 0.0682 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 7 10 1 0 7 5 1 0 8 7 1 0 9 8 2 0 12 14 1 0 12 11 1 0 13 3 1 0 13 12 2 0 M END
11,808
0.109277
2.223814
-0.006242
-6.21508
-1.167368
5.047712
-87,466.586735
8,465
O=C(O)c1cccc(C(=O)O)c1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3120 -0.7285 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -1.4945 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -0.9018 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.5148 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 1.2992 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 0.6577 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 2.8081 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 3.4091 -0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 3.4637 -0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 1.1335 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -1.6794 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.1474 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -3.0222 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 11 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 7 2 0 9 7 1 0 10 4 1 0 11 12 2 0 13 11 1 0 M END
11,812
-1.324144
-5.710866
0.175135
-7.178363
-2.315689
4.862675
-18,629.134319
8,466
Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8023 -0.1020 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -0.1212 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 1.0429 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 1.0350 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 -0.1716 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -1.3538 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.3110 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -2.6229 -0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -2.6679 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -3.5978 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 2.3828 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 2.5551 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 3.2546 0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 10 1 0 9 8 2 0 11 3 1 0 11 13 1 0 12 11 2 0 M CHG 4 8 1 10 -1 11 1 13 -1 M END
11,813
2.869178
-0.061836
0.830132
-7.907628
-2.862638
5.044991
-18,518.804801
8,468
O=C1CC(=O)c2ccccc21
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.5113 -0.5570 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 0.8220 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.9001 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 0.5953 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 1.5421 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 1.0795 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -0.2986 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 -1.2428 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -0.7770 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -1.5629 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -2.7741 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 4 2 0 9 8 1 0 10 9 1 0 11 10 2 0 M END
11,815
3.001005
0.613957
0.004213
-6.721212
-2.19868
4.522532
-13,524.633963
8,471
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4353 -0.8351 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.5762 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 1.3485 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 0.7402 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -0.6995 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 -1.4582 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -1.3590 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 -0.6242 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 0.7798 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 1.4328 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 2.9083 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 3.5478 -0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 3.4128 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 -1.3211 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -2.5508 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 -0.6283 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 8 2 0 8 14 1 0 8 9 1 0 10 11 1 0 10 9 2 0 11 13 1 0 12 11 2 0 14 16 1 0 15 14 2 0 M CHG 4 11 1 13 -1 14 1 16 -1 M END
11,818
-5.366599
-2.328945
-0.021075
-7.096729
-3.13203
3.964699
-21,629.925206
8,472
Oc1c(Cl)ccc2ccccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4288 0.7237 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -0.6905 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -1.3994 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.7188 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 0.7113 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 1.4057 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 1.3924 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 0.6899 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -0.7209 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -1.4309 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -2.7858 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.6152 0.0676 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 M END
11,819
0.544434
0.690677
-0.027641
-5.676295
-1.047638
4.628657
-25,053.710304
8,473
Cn1c(=O)ccc2ccccc21
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9480 -0.1095 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -0.1120 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -1.3765 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -2.4169 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -1.3492 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 -0.1918 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 1.0795 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 2.2975 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 3.5123 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 3.5195 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 2.3336 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 1.0925 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 7 1 0 6 5 2 0 7 12 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 12 11 1 0 12 2 1 0 M END
11,820
0.815689
3.578685
-0.02374
-5.907592
-1.45853
4.449061
-14,054.175379
8,474
Nc1ccc2ccccc2c1[N+](=O)[O-]
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4391 0.8172 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -0.5832 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -1.3574 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -0.7675 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 0.6621 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 1.4241 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 1.3205 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 0.6309 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -0.7967 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -1.4886 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -2.9302 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -3.5555 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 -3.5274 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -1.3811 0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 8 2 0 8 9 1 0 9 14 1 0 10 9 2 0 11 10 1 0 11 13 1 0 12 11 2 0 M CHG 2 11 1 13 -1 M END
11,823
-1.904505
4.59738
0.122306
-5.866775
-2.152421
3.714354
-17,571.675008
8,475
N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 1.2522 0.1223 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -0.6796 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.1689 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 1.4553 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 1.4088 0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 2.5079 0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4096 3.6395 -0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2794 4.8263 -0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5419 4.5357 1.1964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3530 3.1072 1.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 5.2807 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 5.2352 1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 4.7333 -1.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 3.3573 -2.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 2.5298 1.7025 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 2.2572 2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 1.0881 2.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 0.0201 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 -1.1597 1.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -2.0611 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -3.1945 -0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 15 1 0 5 4 1 0 6 5 1 1 6 10 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 9 11 1 1 12 11 1 0 8 13 1 6 7 14 1 6 15 16 2 0 16 17 1 0 18 19 1 0 18 17 2 0 20 2 1 0 21 20 3 0 M END
11,824
2.786617
2.929573
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RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0622 0.2110 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 1.0411 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 1.1163 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.3508 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -0.4973 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -0.5553 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.3770 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.5026 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 2.8849 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 3.3002 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.7270 -0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -0.9411 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -1.9819 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -3.2018 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 -3.4147 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -2.3974 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 -1.1737 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 7 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 12 1 0 8 7 2 0 9 11 1 0 9 8 1 0 10 9 2 0 12 13 2 0 13 14 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 M END
11,826
0.602183
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4.470831
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8,479
ONc1cccc2ccccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4701 0.8301 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 -0.5838 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -1.3222 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -0.6816 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 0.7513 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 1.4800 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 1.4074 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 0.6862 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -0.7269 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 -1.4021 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -2.8379 -0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -3.4279 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 10 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 1 0 M END
11,828
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0.449006
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4.721175
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8,481
O=[N+]([O-])c1cccc2cccnc12
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.3991 0.7098 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 1.4062 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 0.7200 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -0.7131 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 -1.3854 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 -0.7017 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -2.8554 -0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -3.4422 0.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 -3.3899 -0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 -1.4204 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -0.7466 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 0.6674 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 1.3961 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 13 2 0 4 3 1 0 5 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 8 1 0 9 7 2 0 10 4 2 0 10 11 1 0 11 12 2 0 13 12 1 0 M CHG 2 7 1 8 -1 M END
11,830
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6.236617
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4.568792
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8,482
O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 0.0035 1.8452 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 0.8956 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 1.1776 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 0.1171 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 -1.2090 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -1.4989 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -0.4404 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -0.4373 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 0.9029 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 1.1979 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 0.1270 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -1.2054 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -1.4916 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 0.4126 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 1.5937 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 -0.5434 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 6 1 0 8 13 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 11 1 0 14 16 1 0 15 14 2 0 M CHG 2 14 1 16 -1 M END
11,831
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4.057218
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8,483
CN(C)c1ccc([N][N]c2cccc3ccccc23)cc1
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 1.8965 -1.9887 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -0.6677 1.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.3333 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 0.2225 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 1.4910 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 2.3766 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 2.0531 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 0.7920 -2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -0.1007 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 3.0325 -2.7327 N 0 0 0 0 0 2 0 0 0 0 0 0 3.7292 2.7309 -3.9536 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1342 3.7317 -4.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 4.9612 -4.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 5.9090 -5.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 5.6343 -6.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 4.3924 -7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 4.0881 -8.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 2.8792 -9.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 1.9172 -8.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 2.1784 -6.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 3.4168 -6.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 2 0 4 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 7 1 0 11 10 1 0 12 13 2 0 12 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 21 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 12 1 0 M RAD 2 10 2 11 2 M END
11,832
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3.415155
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8,485
C[C@H](COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)CN(C)C
RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 4.5612 0.1853 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.6510 -1.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5187 -1.0323 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -1.8320 -2.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -1.0574 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -2.4768 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.9091 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -1.5029 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -2.4535 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -3.8263 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -4.7004 2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -4.2484 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -2.8576 3.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -1.9707 2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -5.2153 4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 -4.8777 5.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -6.6105 4.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -6.9687 3.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -6.0380 2.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -8.3472 2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 -8.6083 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 -9.9119 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -10.9745 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -10.7238 3.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 -9.4229 3.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 3 4 1 0 3 2 1 0 4 5 1 0 6 4 1 0 7 8 1 0 8 9 1 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 14 13 1 0 15 16 2 0 17 15 1 0 18 17 2 0 19 11 1 0 19 18 1 0 20 18 1 0 20 25 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END
11,834
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8,486
CN(C)CCCNC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 9.2166 -0.2185 -9.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 0.8688 -8.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 1.9851 -9.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 1.2640 -7.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8218 2.1522 -6.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1997 2.4222 -5.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4184 3.2087 -4.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3999 4.5631 -4.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3895 5.2540 -4.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7596 5.2506 -4.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8156 4.2916 -4.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1032 4.7165 -4.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0712 3.7111 -4.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4078 4.0676 -4.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8075 5.4053 -4.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8140 6.3926 -4.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4736 6.0689 -4.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2373 5.7373 -4.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6461 6.8916 -3.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1142 4.5705 -4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6487 3.3049 -4.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3158 3.0403 -4.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4605 2.0731 -4.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8436 2.1248 -4.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6087 0.9622 -4.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0074 -0.2731 -4.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6329 -0.3364 -4.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8630 0.8247 -4.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 11 10 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 22 1 0 14 15 2 0 15 18 1 0 16 15 1 0 17 16 2 0 18 20 1 0 18 19 2 0 21 20 2 0 22 21 1 0 23 21 1 0 23 28 2 0 24 25 2 0 24 23 1 0 25 26 1 0 26 27 2 0 28 27 1 0 M END
11,835
1.071377
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3.978304
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8,487
C[C@H](N)[C@H](O)c1ccc(O)cc1O
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 2.3784 -1.4833 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 -0.0020 0.2807 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0707 0.9339 -0.7246 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5716 0.6865 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -0.1894 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -0.3878 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 0.2870 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 1.1619 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 1.3477 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7345 0.1304 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -0.8640 -2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.9584 -1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 0.3925 0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 13 1 0 3 2 1 0 4 3 1 0 4 9 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 10 1 0 7 8 2 0 8 9 1 0 11 5 1 0 3 12 1 6 M END
11,837
3.181926
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5.572892
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8,490
Cc1ccc2c(c1)C(=O)C(=O)N2
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 1.0358 -0.1589 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -0.0331 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 1.2180 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 1.2925 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 0.1270 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 -1.1278 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.1820 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 0.4590 -0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 1.8305 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 2.4142 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 2.4495 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 3.6377 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 4 1 0 12 11 2 0 M END
11,840
-2.681679
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0.053534
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3.757892
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8,492
Brc1cccc(Br)c1Br
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1735 -0.6794 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -1.3804 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -0.6858 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.7182 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 1.4041 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 0.7116 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 3.3128 -0.1484 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 1.6665 -0.0828 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.7243 0.0701 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 9 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 M END
11,842
-2.222524
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0.057895
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5.526632
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8,494
Nc1cccc(Cl)c1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1926 -0.6945 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.3935 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -0.7171 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 0.6940 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 1.3852 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 0.6987 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 3.1347 -0.1152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 1.5514 -0.0356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -1.4235 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 4 1 0 9 3 1 0 M END
11,844
-0.062566
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1.122372
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5.461325
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8,498
Cc1cc(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8912 -0.0308 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -0.0416 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 1.1643 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 1.2331 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 0.0147 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -1.2410 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 -1.2170 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -2.5022 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -3.2794 0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -2.7105 -0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -2.5336 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 0.0634 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 0.7264 -0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 -0.5520 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 2.5775 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 12 1 0 6 11 1 0 7 8 1 0 7 6 2 0 8 9 1 0 10 8 2 0 12 14 1 0 13 12 2 0 15 4 1 0 M CHG 4 8 1 9 -1 12 1 14 -1 M END
11,849
-1.998558
3.293046
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8,499
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 4.0124 3.2166 -4.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 2.5665 -4.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5502 3.5524 -3.6794 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1377 3.0268 -3.9826 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9894 3.9932 -3.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2416 4.1408 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 4.8742 -1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 3.4577 -4.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 2.8195 -5.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 3.8076 -2.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 1.5041 -3.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 2.1486 -4.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 1 3 10 1 1 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 6 4 9 1 6 12 1 1 0 M END
11,850
1.634813
0.731169
2.287119
-6.849106
1.474857
8.323963
-18,730.808195
8,500
COC(=O)[C@H](O)[C@@H](O)C(=O)OC
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 6.8655 -4.0492 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8516 -3.0230 -0.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 -2.4094 -2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 -2.7416 -3.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -1.2655 -2.1810 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0003 -0.1953 -1.0961 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4195 0.3602 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4134 -0.3400 -1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 1.6932 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7465 2.2887 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -0.6863 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 -0.6472 -3.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 5 6 1 0 6 11 1 1 7 8 2 0 7 6 1 0 9 7 1 0 10 9 1 0 5 12 1 6 M END
11,851
1.38476
-0.860268
0.909229
-7.183806
-0.326537
6.857269
-18,666.7989
8,503
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6792 1.1903 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 1.1928 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.0134 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.2288 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -1.2362 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.0136 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 0.0461 -0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -2.7345 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -2.7319 0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -0.0046 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 2.7310 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 10 1 0 3 4 2 0 4 9 1 0 5 4 1 0 5 8 1 0 6 5 2 0 7 6 1 0 11 2 1 0 M END
11,855
-0.468843
0.811787
-0.001093
-7.164758
-1.477578
5.687179
-68,850.274458
8,504
CCOC(=O)C(C)C(=O)OCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 5.2384 -0.7412 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -1.5574 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 -0.8755 -1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 0.0443 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 0.3105 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 0.6706 -2.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 1.9045 -3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 1.0288 -2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 1.9207 -2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 0.2462 -3.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3510 0.4725 -3.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9980 -0.2987 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 2 0 6 8 1 0 6 4 1 0 7 6 1 0 8 9 2 0 10 11 1 0 10 8 1 0 11 12 1 0 M END
11,857
1.700575
-2.172154
-0.760532
-7.368843
0.021769
7.390612
-16,713.493079
8,505
CCOC(=O)[C@H](Cl)C(C)=O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 3.7319 -2.5128 -2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -1.5860 -2.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -0.6404 -3.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 0.4792 -3.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 0.7821 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 1.3489 -4.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3879 2.8377 -3.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 3.2764 -4.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 3.6368 -2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 1.0264 -3.7595 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 7 1 0 6 10 1 1 6 4 1 0 7 9 1 0 8 7 2 0 M END
11,858
-0.199877
-2.124181
0.640714
-7.172921
-1.518395
5.654526
-25,032.578997
8,506
Oc1cc(Cl)c(Cl)c(Cl)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6886 1.2100 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.2086 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -0.0005 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -1.1999 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -1.2292 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -0.0007 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 0.0606 -0.0054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 -2.7347 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 -2.6846 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 2.3521 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 9 1 0 5 8 1 0 5 4 2 0 6 5 1 0 7 6 1 0 10 2 1 0 M END
11,859
0.355263
3.32815
-0.002532
-6.568828
-0.982331
5.586497
-45,884.927246
8,508
Cc1cc(Br)cc(Br)c1O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9105 -0.1368 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -0.0741 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 1.1401 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 1.1715 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 -0.0010 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -1.2126 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -1.2741 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -2.4346 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -2.8599 0.0700 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 2.8609 0.0714 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 6 9 1 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 M END
11,861
-1.075593
-1.042388
-0.000125
-6.242292
-0.870764
5.371527
-149,481.567638
8,509
CCC(CC)C(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.0670 -0.8031 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -1.1465 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 0.0068 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -0.2528 2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 0.0001 3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 0.3131 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 1.7216 1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -0.7395 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 3 1 0 6 7 1 0 6 8 1 0 M END
11,863
0.001992
-0.034455
-0.025965
-7.951167
2.255824
10.206991
-8,590.792108
8,510
CC[C@@H](CO)[N+](=O)[O-]
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 3.5541 -0.1288 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -0.4578 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 0.7494 1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8880 0.4139 2.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 0.0139 2.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 1.2983 1.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 2.4746 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 0.5268 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 6 1 0 3 4 1 0 4 5 1 0 6 8 1 0 7 6 2 0 M CHG 2 6 1 8 -1 M END
11,864
-3.070132
-0.126145
-0.35276
-7.834158
-1.842211
5.991947
-11,922.983561
8,511
O=[N+]([O-])c1ccco1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.2035 0.0049 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 1.0507 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 0.6239 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -0.7155 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -1.1604 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -1.4284 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -2.6470 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -0.7901 -0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 6 7 1 0 8 6 2 0 M CHG 2 6 1 7 -1 M END
11,865
-4.663294
2.084025
0.156166
-7.338911
-2.50889
4.830021
-11,823.778966
8,512
O=[N+]([O-])c1cccs1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1790 0.0157 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 1.1938 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 0.9747 -0.2870 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -0.7319 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -1.1047 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.5987 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -2.8001 0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -1.0765 -0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 6 7 1 0 8 6 2 0 M CHG 2 6 1 7 -1 M END
11,866
-4.184721
2.597429
0.118854
-7.387891
-2.655831
4.73206
-20,612.594137
8,513
O=S(=O)(O)c1ccccc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6126 -1.2520 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -0.1415 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 1.1015 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 1.2366 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.1212 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -1.1273 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 0.1579 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 2.8540 0.1549 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 3.7073 1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 2.7218 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 3.4068 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 10 2 0 8 9 2 0 11 8 1 0 M END
11,867
-2.429019
-0.881393
-1.141297
-6.650463
-1.317031
5.333431
-25,340.955717
8,514
Cc1ccc(C)c(S(=O)(=O)O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0660 -0.1380 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 0.0291 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 1.1037 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 1.1275 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -1.2848 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -0.1016 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -0.0432 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -1.2488 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 -2.7836 -1.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 -2.8938 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 -3.8938 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -2.8391 -0.4347 S 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 6 2 0 4 3 1 0 5 6 1 0 6 1 1 0 7 8 1 0 7 4 2 0 8 5 2 0 9 12 1 0 11 12 2 0 12 8 1 0 12 10 2 0 M END
11,868
-2.484699
3.466987
-1.849999
-6.88448
-1.096619
5.787862
-25,433.812344
8,516
O=[N+]([O-])c1cc(Cl)cc(Cl)c1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6961 1.1903 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 1.1856 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -0.0035 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 -1.2094 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -1.2531 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -0.0074 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 0.0020 0.1713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -2.3678 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -2.4395 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -2.3726 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -3.5262 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 2.7102 -0.1733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 1 0 9 4 1 0 9 11 1 0 10 9 2 0 12 2 1 0 M CHG 2 9 1 11 -1 M END
11,871
-0.505923
1.53322
-0.017612
-6.974278
-3.210943
3.763335
-38,943.765241
8,517
Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0226 -0.1434 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 -0.0098 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 1.2291 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 1.3375 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 0.1992 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -1.0510 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.1459 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -2.3156 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 -2.3217 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -3.2985 0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 0.2640 0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 2.6761 0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 3.6394 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 2.7966 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 5 11 1 0 6 7 1 0 8 6 1 0 8 10 1 0 9 8 2 0 12 4 1 0 12 14 1 0 13 12 2 0 M CHG 4 8 1 10 -1 12 1 14 -1 M END
11,872
-4.459631
1.002461
0.041235
-7.26544
-3.270808
3.994631
-20,565.835004
8,520
O=C(Cl)c1ccccc1[N+](=O)[O-]
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4231 -1.1462 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -0.0384 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 1.2166 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 1.3439 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 0.2438 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -1.0059 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 0.2976 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 0.1123 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 0.4068 -1.7034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 2.6871 -0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 3.5990 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 2.8106 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 8 2 0 9 7 1 0 10 4 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
11,875
-4.868181
-3.624958
0.571828
-7.926676
-2.976926
4.949751
-27,474.472992
8,522
CN(C)c1ccccc1[N+](=O)[O-]
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0334 1.6053 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 0.2257 0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -0.5168 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -0.1987 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 0.7428 1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 0.3525 2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -1.0015 3.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -1.9512 2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.5660 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 -2.6503 0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 -3.7762 1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -2.4021 -0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END
11,877
-0.272964
4.497873
1.326307
-5.692622
-1.942893
3.749729
-15,529.762676
8,524
O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4266 -0.0679 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 1.2184 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 1.4287 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 0.3645 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -0.9282 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -1.1241 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -2.5064 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -2.6408 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 -3.4184 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 0.3564 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -0.5988 -0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 1.3624 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 2.8584 -0.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 3.5939 -0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 3.2532 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 9 1 0 7 8 2 0 10 4 1 0 10 12 1 0 11 10 2 0 13 3 1 0 13 15 1 0 14 13 2 0 M CHG 4 7 1 9 -1 13 1 15 -1 M END
11,879
-3.250547
2.452468
1.171116
-8.073618
-3.975583
4.098035
-22,579.905641
8,526
O=C(O)c1ccc(O)cc1C(=O)O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4101 -0.1345 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 1.1124 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 1.3044 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 0.1585 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 -1.0890 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -1.2525 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.4666 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.0304 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -1.0442 -0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 1.0662 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 2.7006 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 3.0962 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 3.6098 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 11 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 4 1 0 8 10 1 0 9 8 2 0 11 13 1 0 11 12 2 0 M END
11,881
-4.749575
1.338377
0.63755
-6.990605
-2.133373
4.857232
-18,629.004267
8,527
O=C(O)c1cc(O)ccc1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5378 -0.2263 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.1060 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 1.5105 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.5531 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -0.7882 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -1.1880 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 -2.4859 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 0.6931 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -0.2591 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 1.8201 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 2.9633 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 3.6177 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 3.4993 0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 4 1 0 8 10 1 0 9 8 2 0 11 3 1 0 11 13 1 0 12 11 2 0 M CHG 2 11 1 13 -1 M END
11,882
-3.780675
-3.092444
1.194349
-7.38517
-3.134752
4.250418
-19,062.237207
8,528
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0555 0.0073 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 0.0010 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 1.1694 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 1.1630 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 -0.0175 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -1.1817 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -1.1676 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 -0.1166 -0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 0.5352 -1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4356 -0.8889 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 2.4647 -0.6726 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 3.2312 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 2.7036 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 5 1 0 8 10 1 0 9 8 2 0 11 4 1 0 11 13 1 0 12 11 2 0 M CHG 4 8 1 10 -1 11 1 13 -1 M END
11,883
-6.478985
-3.236902
1.050909
-7.725312
-2.930666
4.794646
-18,518.681033
8,532
CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1758 -1.7085 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -2.3576 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 -1.2976 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 -1.5847 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -0.5181 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9239 -0.7501 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 -2.0555 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -3.1289 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 -2.8937 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7379 -2.3050 -1.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4820 -1.3320 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0761 -3.4757 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 0.8871 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 1.1998 -0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 1.6650 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 5 13 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 7 1 0 11 10 1 0 12 10 2 0 13 15 1 0 14 13 2 0 M CHG 4 10 1 11 -1 13 1 15 -1 M END
11,887
-5.225481
-4.348723
1.11149
-7.371564
-2.685764
4.685801
-21,635.285225
8,533
N#CCc1ccccc1[N+](=O)[O-]
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7504 -1.0745 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 0.0459 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 1.3093 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 1.4465 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.3347 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -0.9217 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 0.3853 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 0.4618 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 0.4804 -2.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 2.8268 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 3.7462 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 2.9868 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 7 1 0 9 8 3 0 10 4 1 0 10 11 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END
11,888
-3.600922
-4.10711
3.574241
-7.86409
-2.74835
5.11574
-15,464.117034
8,534
CCOc1ccccc1[N+](=O)[O-]
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8685 0.4963 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 1.0521 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 -0.0679 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 0.1434 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 1.4194 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2962 1.5694 2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1056 0.4571 2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 -0.8141 2.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -0.9747 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 -2.3525 1.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 -2.5643 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 -3.2280 2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 9 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
11,889
0.010927
5.476076
0.146775
-6.59604
-2.021806
4.574234
-16,070.581498
8,539
COC(=O)c1ccccc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4878 2.7647 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 2.6437 -1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 1.4722 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 0.5772 -0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 1.3795 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 0.3943 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8408 0.1891 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 0.9702 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1704 1.9396 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 2.1476 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 3.3645 -2.6209 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 5 3 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 M END
11,895
1.154756
0.332078
0.439688
-6.892644
-1.395944
5.4967
-25,026.703007
8,541
Cc1ccc(C(=O)O)c(C)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9932 -0.0680 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -0.0031 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 1.2265 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 1.3365 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.1450 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -1.0928 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -1.1703 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7827 0.0656 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3257 -0.8490 -1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5443 1.0671 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 2.7269 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 8 10 1 0 9 8 2 0 11 4 1 0 M END
11,897
-4.233427
2.388021
1.764319
-6.816452
-1.140157
5.676295
-13,590.553203
8,542
Cc1cc(N)ccc1[N+](=O)[O-]
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8414 -0.1745 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -0.0801 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 1.1240 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 1.1075 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 -0.0849 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -1.3046 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 -1.2684 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 -2.5097 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 2.4379 -0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 2.5036 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 3.4341 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 6 8 1 0 7 6 1 0 9 3 1 0 9 11 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
11,898
2.83193
-6.173817
-0.822137
-6.185148
-1.86398
4.321168
-14,460.761105
8,546
CCc1ccccc1C
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9236 0.1666 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.1177 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 -0.9589 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 -0.3192 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -1.0398 -3.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -2.4326 -3.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 -3.0823 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -2.3703 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 -3.1259 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 8 9 1 0 M END
11,903
-0.150504
0.031951
0.472292
-6.247734
0.160547
6.408281
-9,529.321172
8,547
C=Cc1ccccc1C
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8599 0.6096 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 0.3219 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 1.3692 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 1.1558 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 -0.1324 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.1867 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -0.9846 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -2.1155 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -3.2427 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 9 8 2 0 M END
11,904
-0.268541
0.162711
0.133295
-5.989226
-0.734707
5.254518
-9,495.786019
8,548
Clc1ccccc1CBr
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7388 -1.2219 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -0.0592 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 1.1899 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 1.2684 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 0.1157 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -1.1269 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 0.1667 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 0.2518 1.7174 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 2.8670 -0.1413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 7 8 1 0 9 4 1 0 M END
11,905
-2.142378
-1.618084
-1.864584
-6.908971
-1.36329
5.54568
-89,918.433839
8,549
ClCc1ccccc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7279 -1.2300 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -0.0513 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 1.1843 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 1.2330 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 0.0639 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -1.1638 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 0.0827 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 0.1732 1.4845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 2.8165 -0.1344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 8 1 0 9 4 1 0 M END
11,906
-2.135348
-1.626716
-1.773756
-6.914413
-1.050359
5.864053
-32,402.064591
8,551
Cc1ccccc1NO
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0245 0.2927 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 0.2127 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 1.3697 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 1.3208 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 0.0887 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -1.0813 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.0296 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -2.2298 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -2.4860 -0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 0 M END
11,908
-0.250174
-0.329045
0.571276
-5.8314
-0.038096
5.793304
-10,941.058125
8,555
CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 1.2148 -3.1457 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -2.8573 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -2.0347 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -2.2634 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -2.2683 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -3.6651 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 -3.5545 1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 -4.6688 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 -5.9414 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -7.0064 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2794 -6.8397 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -5.5441 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 -4.4742 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1606 -7.9988 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3894 -7.9147 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -9.2575 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0871 -9.3341 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 -8.2325 0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 -10.5566 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -10.6022 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -11.7624 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -12.8931 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 -12.8542 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -11.6970 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 0 15 14 2 0 16 17 2 0 16 14 1 0 17 18 1 0 18 10 1 0 19 17 1 0 19 20 2 0 21 20 1 0 22 21 2 0 23 24 2 0 23 22 1 0 24 19 1 0 M END
11,912
-6.364134
0.544524
0.203526
-6.024601
-1.597308
4.427292
-28,713.109619
8,556
Cc1c2ccccc2nc2ccccc12
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 0.9473 -0.1183 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -0.0712 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 1.1430 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 2.4410 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 3.5832 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 3.5142 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 2.2988 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 1.0804 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.0679 0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -1.2206 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -2.4402 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -3.6534 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -3.7178 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -2.5704 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -1.2809 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 12 11 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 2 1 0 M END
11,913
-2.304621
-0.052081
-0.001273
-5.564728
-1.926566
3.638162
-16,187.63294
8,558
O=C(O)C(=O)c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5008 -0.0143 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 1.2015 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 1.2248 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 0.0140 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -1.2087 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -1.2216 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -0.0607 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.1294 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 1.2089 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 2.3555 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 0.8658 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 7 1 0 9 10 2 0 11 9 1 0 M END
11,915
-3.270538
-1.899533
0.013519
-7.213738
-2.786446
4.427292
-14,534.673464
8,560
CN(C(=O)N(C)c1ccccc1)c1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5540 -2.2913 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -2.7344 1.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -3.9762 2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -5.1678 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -6.3819 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 -6.4254 3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -5.2415 4.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -4.0203 3.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 -1.6816 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -0.5362 2.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -2.0296 2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -3.2416 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1271 -1.1977 2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2073 -1.8158 3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1998 -1.0523 4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1295 0.3404 4.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0557 0.9568 3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 0.2053 2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 2 3 1 0 3 8 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 11 1 0 9 10 2 0 11 13 1 0 12 11 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 13 1 0 18 17 2 0 M END
11,917
0.342438
-3.326622
-0.371867
-5.757929
-0.380959
5.37697
-20,842.952815
8,561
CC(c1ccccc1)c1ccccc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.3835 0.2812 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -0.7009 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -1.9549 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -1.9700 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -3.1026 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -4.2451 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 -4.2443 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -3.1075 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -0.0808 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 1.1200 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 1.6401 -2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 0.9687 -4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -0.2303 -4.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -0.7454 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 M END
11,918
0.145417
0.064261
0.078726
-6.250455
-0.065307
6.185148
-14,746.579547
8,563
O=C(O)c1ccccc1CO
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6464 -1.2732 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -0.1667 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 1.1086 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 1.2940 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 0.1778 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -1.0931 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 0.3106 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 0.7695 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 2.6865 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 3.0644 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 3.5806 0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 9 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 11 1 0 10 9 2 0 M END
11,920
-4.125955
-2.241136
2.73795
-6.898086
-1.586424
5.311662
-14,567.217341
8,565
N#Cc1ccccc1[N+](=O)[O-]
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5954 -1.2265 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 -0.0704 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 1.1761 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 1.2616 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 0.1106 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 -1.1369 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.0998 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -0.0831 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 2.6064 -0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 3.5639 -0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 2.6854 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 3 0 9 4 1 0 9 11 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
11,922
-5.799698
-3.571759
-0.085136
-7.923955
-3.064002
4.859953
-14,394.309859
8,567
O=C(O)c1ccccc1Cc1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4600 0.3230 -2.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 0.2126 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -0.0083 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -0.1235 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -0.0049 -2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 0.2162 -2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -0.3785 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -1.8138 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -2.8052 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 -4.1434 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -4.5311 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -3.5691 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -2.2151 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -1.2509 -2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -0.1430 -2.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 -1.7360 -2.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 7 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 13 1 0 15 14 2 0 16 14 1 0 M END
11,924
0.586115
-1.653519
0.524585
-6.299436
-1.311589
4.987847
-18,808.082944
8,568
Cc1cnc2ccccc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.8389 -0.0002 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 0.0611 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 1.2466 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 1.2416 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 2.4237 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 2.3479 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.0883 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.0761 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -0.0293 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -1.2065 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -1.1421 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 9 4 1 0 10 11 2 0 11 2 1 0 M END
11,926
-1.215171
1.715103
0.067288
-6.174263
-1.262608
4.911655
-12,007.013782
8,569
Cc1ccc2cccnc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.9354 0.1095 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 0.0839 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 1.2450 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 1.2175 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -0.0453 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 -0.0353 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 1.1686 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 2.3631 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 2.4060 -0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -1.2317 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -1.1660 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 10 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 11 1 0 M END
11,927
0.28943
-1.976434
0.052646
-6.176984
-1.281656
4.895328
-12,007.009615
8,570
Clc1ccc2ccccc2n1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4134 0.7134 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -0.7026 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -1.3943 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -0.6919 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 0.7381 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 1.4205 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 1.3985 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 0.6650 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 -0.7493 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -1.4107 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 -1.6913 -0.1017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 4 1 0 11 9 1 0 M END
11,928
2.094471
2.993513
0.082422
-6.571549
-1.681664
4.889886
-23,443.42399
8,571
CCN([N][O])c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 4.4979 1.0688 3.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 0.7414 2.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -0.4192 3.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -0.3117 3.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -1.3674 4.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -1.2543 4.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -0.0942 5.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 0.9549 5.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 0.8509 4.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -1.6698 2.7427 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8684 -1.7219 2.0062 O 0 0 0 0 0 1 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 3 1 0 11 10 1 0 M RAD 2 10 2 11 2 M END
11,929
-1.461404
2.882737
1.289875
-6.193311
-1.395944
4.797367
-13,483.99345
8,572
c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
RDKit 3D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.5044 -0.1719 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -1.0470 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.9310 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.0616 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 0.9348 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 0.8199 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 0.1841 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 1.4441 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 1.5772 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 0.4148 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -0.8604 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -0.9579 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 -2.0826 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4288 -3.2118 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 -4.3583 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -4.4011 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8477 -3.2867 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 -2.1405 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 2.9219 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 3.9771 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 5.2385 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 5.4727 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 4.4338 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 3.1727 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 7 1 0 13 11 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 9 1 0 19 20 2 0 21 20 1 0 22 21 2 0 23 24 2 0 23 22 1 0 24 19 1 0 M END
11,930
-0.000399
-0.000218
0.001175
-5.991947
-0.848995
5.142952
-25,181.973683
8,573
Cc1cccc(-c2cccc(C)c2)c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.0210 0.0181 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 -0.0013 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 1.1860 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 1.1563 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -0.0552 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -1.2616 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -1.2087 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -2.5589 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -3.5717 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -4.8009 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -5.0143 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1945 -4.0221 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -2.8036 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -5.8788 -2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 6 1 0 8 13 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 10 1 0 M END
11,931
-0.436175
-0.233264
-0.079297
-5.902149
-0.59865
5.303499
-14,746.99471
8,574
c1ccc(-c2ccc3ccccc3c2)cc1
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.4935 -0.0856 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 -1.0397 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -0.9732 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 0.0495 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 1.0004 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 0.9351 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 0.1247 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.3423 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 1.4308 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.6778 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 2.7320 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 1.5398 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 0.3160 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 0.2262 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -1.0147 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -1.0652 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 15 1 0 14 9 1 0 15 16 2 0 16 7 1 0 M END
11,934
-0.016498
-0.003275
-0.000744
-5.676295
-1.145599
4.530696
-16,788.07156
8,575
O=NN(Cc1ccccc1)c1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 3.7261 3.2260 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 2.4677 3.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 1.3446 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9604 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 1.7259 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 2.8543 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -0.2377 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -1.4739 2.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -2.4102 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -1.9757 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -2.8960 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -4.2449 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -4.6715 2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -3.7687 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -1.8229 3.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -1.0174 3.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 7 8 1 0 8 15 1 0 9 14 1 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 15 16 2 0 M END
11,935
2.392844
0.326899
-2.391094
-6.269503
-1.469415
4.800088
-18,701.367456
8,578
Cc1ccc2nc3ccccc3cc2c1
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 0.9767 0.1122 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 0.0542 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -1.1374 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -1.1838 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -2.3758 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -2.3471 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 -3.5245 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 -3.4319 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5335 -2.1560 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 -1.0029 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3642 -1.0532 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 0.1042 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 0.0530 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 1.2804 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 1.2760 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 11 6 1 0 12 13 2 0 13 14 1 0 13 4 1 0 14 15 2 0 15 2 1 0 M END
11,938
-1.398407
-1.42057
0.008852
-5.602824
-1.896634
3.706191
-16,187.762267
8,579
Cc1ccc2cc3cc(C)ccc3cc2c1
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 0.8362 -0.0296 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.0128 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 1.1977 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 1.2398 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 2.4448 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4830 2.4716 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2015 1.2272 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6063 1.2693 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2877 2.4543 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5610 3.6822 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2164 3.6915 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7702 2.4967 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4992 0.0222 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -0.0046 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -1.2245 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 -1.2152 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 12 1 0 10 9 1 0 11 10 2 0 13 7 1 0 14 13 2 0 15 14 1 0 16 15 2 0 M END
11,939
0.000054
0.000006
-0.000312
-5.093971
-1.472136
3.621835
-16,821.198529
8,580
c1ccc2c(c1)Cc1ccccc1C2
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 0.0004 1.4229 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 0.6977 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 1.3891 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 0.7002 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -0.6953 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -1.3910 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -0.7066 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -1.4396 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -0.7058 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -1.3894 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -0.6929 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 0.7026 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 1.3907 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 0.6986 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 9 14 2 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 14 1 0 14 1 1 0 M END
11,940
-0.000413
-0.003333
0.316771
-6.313041
-0.100682
6.212359
-14,714.149301
8,581
Cc1ccc(-c2ccc(C)cc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7904 0.0059 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 0.0458 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 1.2582 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 1.2948 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 0.1158 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -1.0989 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -1.1308 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 0.1517 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 -0.8444 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6442 -0.8114 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 0.2176 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7521 1.2099 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3697 1.1800 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9130 0.2700 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 8 13 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 11 1 0 M END
11,941
-0.008864
0.01791
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-5.73616
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5.183769
-14,746.997316
8,582
CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 0.9426 0.2855 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.6627 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 1.1552 1.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 0.4050 -0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 0.6337 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 1.2112 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.4012 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4173 1.0319 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6287 0.4543 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 0.2597 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8729 1.2412 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4106 1.5993 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7750 1.7980 -2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6568 1.6413 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 1.2858 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7736 1.0892 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0523 1.8238 -1.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8098 2.1513 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3491 2.3417 -3.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3042 2.2661 -2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 8 1 0 11 16 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 14 1 0 18 20 1 0 18 17 1 0 19 18 2 0 M END
11,942
0.285028
-1.853021
0.149181
-5.415066
-0.829947
4.585118
-23,928.058395
8,583
COc1ccc(-c2ccccc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.8223 0.7655 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 0.3211 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 1.2555 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 2.6316 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 3.4922 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 3.0204 2.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 1.6314 2.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 0.7620 2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 3.9462 3.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 3.5803 5.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 4.4492 6.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 5.7085 5.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 6.0879 4.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 5.2163 3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 M END
11,943
-0.931843
0.414947
-1.048472
-5.559286
-0.470757
5.088529
-15,723.523109
8,584
N#Cc1ccc2ccccc2c1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4304 0.7402 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -0.6765 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 -1.3896 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -0.7191 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -1.4264 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -0.7471 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 0.6784 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 1.3816 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.7145 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 1.4189 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 -1.4759 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 -2.0607 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 5 1 0 4 3 2 0 6 11 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 4 1 0 10 9 2 0 10 1 1 0 11 12 3 0 M END
11,944
4.58102
2.259033
-0.014485
-6.391954
-1.806836
4.585118
-13,010.755093
8,587
COc1ccccc1[N][N]c1ccccc1OC
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.5838 1.7848 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.5649 -0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 0.6140 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 1.8048 -2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 1.7669 -3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 0.5470 -3.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 -0.6378 -2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -0.6311 -1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -1.7863 -1.3429 N 0 0 0 0 0 2 0 0 0 0 0 0 2.6032 -2.8735 -1.6580 N 0 0 0 0 0 2 0 0 0 0 0 0 2.0153 -4.0261 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -3.9721 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -5.1054 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 -6.3483 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -6.4318 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -5.2868 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -5.5679 -1.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -4.6316 -2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 11 1 0 16 15 2 0 17 16 1 0 18 17 1 0 M RAD 2 9 2 10 2 M END
11,947
-0.100569
2.32314
-0.269771
-5.526632
-1.98371
3.542922
-21,817.975763
8,588
c1ccc(Cc2ccc3ccccc3c2)cc1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 0.0452 0.5680 3.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 0.1973 3.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.0046 2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 0.1813 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 0.5511 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 0.7438 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -0.0073 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -1.3685 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 -1.4937 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -2.7627 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8357 -2.9029 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 -4.1472 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6212 -5.3120 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -5.2090 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -3.9409 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 -3.7913 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -2.5484 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 9 2 0 8 7 1 0 10 11 2 0 10 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 10 1 0 16 15 1 0 16 17 2 0 17 8 1 0 M END
11,948
-0.083729
0.093352
-0.02652
-5.749766
-0.930629
4.819136
-17,857.745827
8,590
CCOc1ccccc1C=O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4786 0.3452 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.5184 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -0.7872 -1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -0.9082 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 0.1820 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1737 -0.0406 -1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 -1.3362 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 -2.4160 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -2.2255 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -3.4084 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -4.5588 -1.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 11 10 2 0 M END
11,950
-0.585149
4.794123
-0.038254
-6.315762
-1.493905
4.821857
-13,589.764591
8,592
NCC(=O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7528 -0.4212 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 0.8979 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 1.2564 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 0.2966 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -1.0272 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -1.3844 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 0.6161 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -0.2531 -0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 2.0442 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.2108 -0.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 9 1 0 7 4 1 0 8 7 2 0 10 9 1 0 M END
11,952
-2.368903
0.655669
2.19332
-6.228686
-1.605472
4.623214
-11,979.407075