Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
3,042
CCN(CC)C(=O)c1cccc(C)c1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.3920 -6.1930 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -7.3093 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -6.9961 0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -7.5086 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -6.9383 -2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -6.1672 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -5.6214 2.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -5.9423 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 -4.6223 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -4.3279 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -5.3949 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -6.7147 1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6397 -6.9932 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9898 -2.8988 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 8 1 0 6 7 2 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 12 11 2 0 13 12 1 0 M END
4,284
1.721091
-1.252611
-2.556641
-6.234128
-0.508853
5.725275
-16,259.13001
3,044
NC(N)=Nc1ccc(CNC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.4579 0.9609 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 0.4254 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3634 1.4070 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 1.5498 1.1927 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9909 2.0867 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 1.0994 -1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4875 -0.2771 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -0.8281 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8659 -0.9539 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 0.1730 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -2.1280 0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -2.9479 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -2.6139 2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -4.2107 1.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -5.1133 3.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -6.5588 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -7.1218 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -8.4578 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -9.2909 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -8.7294 3.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -7.3848 3.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -10.6444 1.6963 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -11.2324 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -10.7029 2.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -12.5539 1.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 2 1 1 6 2 9 1 0 2 3 1 0 4 3 1 6 4 10 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 11 1 1 8 10 1 0 9 8 1 0 11 12 1 0 12 14 1 0 12 13 2 0 14 15 1 0 16 15 1 0 16 21 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 19 1 0 23 22 2 0 23 24 1 0 25 23 1 0 M END
4,286
4.920476
-2.118388
-1.939649
-5.436835
0.043538
5.480373
-29,641.827358
3,045
NS(=O)(=O)[C@H]1CC[C@@H](C(=O)NCc2c(F)c(F)c(F)c(F)c2F)CC1
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 -0.0409 1.6723 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 1.0615 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -0.4167 -1.4447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4165 -1.2213 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -0.5952 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 0.9012 -0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8320 1.1087 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 0.1945 1.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 2.4097 1.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 2.7828 3.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 3.4037 3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 4.7494 3.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 5.3311 4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 4.5539 4.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 3.2068 4.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 2.6527 3.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 1.3552 3.3399 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 2.4599 4.2397 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 5.0974 4.9348 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 6.6247 4.7246 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 5.5313 3.8232 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -1.0965 -1.3518 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 -1.2188 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 -0.3583 -2.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -2.6684 -1.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 22 1 1 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 1 1 7 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 20 1 0 14 19 1 0 15 18 1 0 15 14 1 0 16 15 2 0 17 16 1 0 21 12 1 0 22 23 2 0 24 22 2 0 25 22 1 0 M END
4,287
2.391654
0.466632
-2.641674
-6.966115
-1.006821
5.959293
-48,300.101121
3,048
Cc1ccc(S(=O)(=O)N(CCO)C[C@@H](C)O)cc1
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 2.2006 -3.9228 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -3.5513 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -4.5202 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -4.1911 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -2.8693 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -1.8889 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -2.2358 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -2.4236 -3.4068 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -3.6357 -4.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -1.2098 -3.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4407 -1.9951 -3.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 -2.9481 -3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 -3.9110 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8899 -3.2504 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 -0.6990 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 0.4524 -3.3829 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4312 1.7012 -2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 0.0878 -4.3608 O 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 8 11 1 0 8 5 1 0 9 8 2 0 10 8 2 0 11 15 1 0 12 11 1 0 12 13 1 0 13 14 1 0 16 17 1 1 16 15 1 0 18 16 1 0 M END
4,291
-1.391901
-1.017045
4.522002
-6.462704
-1.126551
5.336153
-33,264.988824
3,049
Nc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 1.2219 -0.1491 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -0.1550 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 1.0399 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 2.2427 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 2.2594 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 1.0502 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 3.5818 2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 3.8865 3.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 4.4062 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 3.4835 0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 3.9065 -1.1226 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 3.1038 -2.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 3.5209 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 5.7234 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 6.5526 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 7.9207 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 8.4431 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 7.5922 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 6.2260 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 9.8034 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 8.9062 0.2259 N 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 5 7 1 0 7 8 2 0 9 7 1 0 10 4 1 0 11 13 2 0 11 10 1 0 12 11 2 0 14 11 1 0 14 15 2 0 16 15 1 0 16 21 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 14 1 0 20 17 1 0 M END
4,294
-0.614646
2.680009
0.407603
-6.571549
-1.48302
5.088529
-37,719.130969
3,050
COc1ccc2c(c1)c(CC(=O)NCCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
RDKit 3D 33 36 0 0 0 0 0 0 0 0999 V2000 1.7478 -1.1375 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.7243 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 0.4532 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 0.3650 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 -0.9042 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -1.5927 -0.9596 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -2.8465 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 -3.0601 -2.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -3.9342 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -4.0621 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 -5.1601 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 -6.1287 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 -6.0249 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 -4.9335 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -7.5062 1.4761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -1.2420 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -0.3148 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 0.9443 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 1.2990 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 1.7462 2.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 3.0334 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.6632 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 2.0258 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 3.1237 1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 1.0424 1.3772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 1.1933 2.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 0.9082 3.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.1052 5.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 2.3696 5.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 2.6350 7.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 1.6164 7.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 0.3152 7.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.0608 5.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 4 19 2 0 5 4 1 0 5 16 2 0 6 5 1 0 7 6 1 0 7 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 12 11 2 0 12 15 1 0 13 12 1 0 14 13 2 0 14 9 1 0 16 17 1 0 17 18 2 0 18 20 1 0 19 18 1 0 20 21 1 0 22 3 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 32 31 1 0 33 32 2 0 M END
4,295
-0.96715
-3.462884
-0.322031
-5.73616
-1.899355
3.836805
-50,487.193942
3,052
[H]/N=C(/N)c1ccc(NC(=O)c2ccccc2O)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.8647 4.4614 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 4.1303 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 2.8297 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 1.8515 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 2.1618 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 3.4830 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 1.2299 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 1.6474 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -0.0704 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -1.1286 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.0128 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 -2.1297 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 -3.3764 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -3.4786 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -2.3775 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 -4.5682 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 -5.5192 -2.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8255 -4.5917 -1.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 0.5691 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -5.3017 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 8 2 0 7 5 1 0 9 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 16 13 1 0 16 18 1 0 17 16 2 0 19 4 1 0 20 17 1 0 M END
4,301
-5.883974
2.224865
2.480408
-5.815073
-1.371454
4.443619
-23,293.896857
3,053
O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3881 -0.1654 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 1.0573 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 1.1981 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 0.0263 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -1.2145 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -1.3096 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -2.5732 -0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -3.8187 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -3.9980 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -4.8554 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 -4.2584 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -2.7835 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -1.9341 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 0.0415 -0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 2.4934 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 2.5895 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 3.6312 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 15 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 8 9 2 0 10 8 1 0 11 10 2 0 12 11 1 0 12 7 1 0 13 12 2 0 14 4 1 0 15 17 1 0 16 15 2 0 M END
4,302
-4.89689
-2.811123
0.16563
-6.473589
-3.055839
3.41775
-23,245.845245
3,054
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 2.7967 -0.2672 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 0.7712 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 0.5321 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 2.1919 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 3.3391 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5943 4.7170 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 4.8426 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 5.7733 0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 3.2656 1.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 3.8407 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 4.5968 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 3.4865 2.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 4.0962 2.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 5.4984 3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0460 6.0971 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8889 6.3612 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1526 6.9097 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5601 7.1880 3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7148 6.9273 4.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4546 6.3794 4.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3634 6.0194 5.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2673 6.1229 6.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 5.7177 7.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 5.2202 6.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 5.1157 5.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2868 5.5120 4.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 6 1 0 5 4 1 1 5 9 1 0 6 7 2 0 8 6 1 0 10 9 1 0 10 12 1 0 11 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 26 1 0 15 20 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 20 19 1 0 20 21 1 0 21 22 2 0 22 23 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 M END
4,308
3.429817
-3.706259
1.430497
-5.981062
-0.95512
5.025943
-31,831.793892
3,055
c1ccc(CNn2nnc3ccccc32)cc1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7215 0.9425 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 0.3176 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 0.0935 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 0.4984 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.1237 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 1.3437 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 0.2611 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 -0.5660 0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -0.8776 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -0.4451 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 0.3686 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 0.5659 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1277 -0.0212 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6602 -0.8272 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 -1.0382 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 -1.7844 -1.5689 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -1.6788 -1.2393 N 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 9 10 1 0 9 8 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 17 2 0 16 15 1 0 17 9 1 0 M END
4,309
-1.368287
2.0175
2.415931
-6.383791
-1.140157
5.243634
-19,634.406397
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RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 0.7891 -0.0361 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 0.8190 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 1.0986 -1.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1381 2.0987 -3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 1.7991 -4.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 3.3725 -2.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.1474 -2.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -0.2902 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 0.9602 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 0.8986 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -0.1962 0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 2.1504 0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 2.5982 0.3485 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 3.8140 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 1.7622 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 1 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 3 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 13 12 1 0 14 13 1 0 15 13 2 0 M CHG 2 13 1 14 -1 M END
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RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.9362 0.1838 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.2112 -0.3675 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0678 -1.1200 0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3973 -1.6733 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -2.9349 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 -3.4444 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 -2.6919 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -1.4324 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 -0.9292 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -0.4204 1.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -0.7913 -1.7181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -2.0413 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 0.1631 -2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 10 1 1 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 11 2 1 0 12 11 1 0 13 11 1 0 M END
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.5191 -0.0616 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 0.0489 -0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8001 -1.0435 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -2.2096 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -0.5763 -2.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 1.3692 -1.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 1.8029 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 4 2 0 3 2 1 0 5 3 1 0 6 2 1 0 7 6 1 0 M END
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RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 2.5481 0.4363 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 0.1529 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -0.2754 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 1.3367 -0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2701 2.6321 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 2.8481 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 3.4883 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 1.5828 -0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 2.1583 -1.5468 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 8 1 1 4 2 1 0 5 7 1 0 6 5 2 0 9 8 1 0 M END
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C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O
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4,396
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RDKit 3D 22 23 0 0 1 0 0 0 0 0999 V2000 7.2413 5.8167 3.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7620 4.5309 2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4202 4.8996 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8029 3.8444 3.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 3.5674 2.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8705 3.0482 3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 2.1467 2.6317 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9459 1.4727 3.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 0.6957 3.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -0.0109 3.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 0.0012 5.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.7427 5.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -1.4826 5.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -1.5061 3.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -0.7694 2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -0.7420 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -1.8432 0.7734 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9606 -1.9495 1.3780 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8566 -2.3539 2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -2.9144 0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.6651 -0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 2.9653 1.8096 O 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 2 1 0 5 6 1 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 18 1 0 17 16 1 0 18 19 1 0 19 14 1 0 18 20 1 6 17 21 1 6 7 22 1 6 M END
4,411
0.80764
1.795416
1.51214
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3,129
CCOc1ccc2ccccc2c1[N]C(=O)[C@H]1[C@@H]2SC(C)(C)[C@@H]3C(=O)O[C@@]1(O)N32
RDKit 3D 29 33 0 0 1 0 0 0 0 0999 V2000 6.7772 2.6482 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 1.3369 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 0.2895 -1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 -0.9257 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -1.4460 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 -2.7687 -2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -3.3682 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -4.6281 -2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -5.3568 -3.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4659 -4.8017 -3.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 -3.5039 -2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 -2.9174 -3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 -1.6601 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 -0.8118 -1.1507 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4736 0.4476 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 1.2127 -2.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 0.9833 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1269 1.5147 -1.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3080 0.4036 -0.5733 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -0.0302 0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7976 -1.3298 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 0.8814 0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2081 2.2868 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 3.1252 -0.5587 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 2.1316 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 3.0984 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 0.8479 1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.1492 2.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 0.3978 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 5 2 0 4 3 1 0 5 14 1 0 6 7 2 0 6 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 12 11 1 0 12 13 2 0 13 4 1 0 15 14 1 0 17 15 1 6 16 15 2 0 17 20 1 0 18 24 1 1 18 17 1 0 19 18 1 0 19 20 1 0 19 22 1 0 20 21 1 1 20 29 1 0 22 27 1 0 22 23 1 6 23 26 1 0 24 23 1 0 25 23 1 0 27 28 2 0 29 27 1 0 M RAD 1 14 2 M END
4,414
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0.38271
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2.040854
3.964699
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3,130
CCOc1ccc2ccccc2c1NC(=O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12
RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 0.4960 0.5868 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -0.7214 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -0.4328 0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -1.4496 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -1.1215 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 -2.1060 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -1.8077 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -2.7935 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8451 -4.1253 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -4.4444 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -3.4543 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 -3.7546 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -2.7889 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 0.2331 1.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 0.8489 2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 2.0625 2.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -0.0624 3.8302 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6369 0.5818 5.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1749 0.6021 5.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -0.0906 4.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -0.5730 3.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 0.4375 6.7699 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5731 -0.6996 7.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 -0.4343 6.6362 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -0.5223 8.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.1020 7.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 0.2014 6.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 0.3818 8.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -0.2246 5.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 2 0 7 8 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 2 0 13 4 1 0 14 15 1 0 15 16 2 0 17 15 1 6 17 20 1 0 17 18 1 0 18 19 1 0 18 24 1 1 19 22 1 0 20 19 1 0 21 20 2 0 22 27 1 6 22 23 1 0 23 25 1 0 24 23 1 0 26 23 1 0 27 28 2 0 29 27 1 0 M END
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2.260103
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4.473552
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COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 2.3235 -0.8384 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -0.1052 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -0.6991 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 0.0671 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -0.4251 -3.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -1.7158 -3.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -2.4750 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -1.9834 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -2.2218 -4.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -1.3688 -5.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 0.1124 -5.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.3607 -4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 -1.7682 -6.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -1.4596 -8.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -1.7930 -9.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -2.4291 -9.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6161 -2.7306 -8.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9689 -2.4049 -6.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 -3.6908 -4.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 -4.2938 -3.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 -5.6580 -4.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 -6.4679 -4.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -5.8895 -5.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -4.5159 -5.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8371 -7.7957 -4.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -8.6659 -5.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -10.0588 -5.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -11.0615 -6.2979 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -11.0119 -7.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -12.3396 -8.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -13.2883 -7.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -12.4376 -5.9446 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 9 6 1 0 10 11 1 0 10 9 2 0 11 12 1 0 12 5 1 0 13 18 1 0 13 10 1 0 14 13 2 0 15 16 2 0 15 14 1 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 25 22 1 0 26 27 1 0 26 25 1 0 28 32 1 0 28 27 1 0 29 28 1 0 30 29 1 0 30 31 1 0 31 32 1 0 M END
4,416
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3,132
CCN(CC)CCOC(=O)[C@H](Cc1cccc2ccccc12)C[C@H]1CCCO1
RDKit 3D 28 30 0 0 1 0 0 0 0 0999 V2000 8.1905 8.0698 6.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 6.5560 6.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 6.1570 5.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6425 6.6022 5.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3755 6.0107 6.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1236 4.7392 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8925 4.2906 3.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6587 5.1484 2.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4831 4.9868 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6945 4.0982 1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2937 6.0970 0.6954 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3537 5.6504 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6679 6.2714 -1.8064 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9891 5.8362 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6766 6.0125 -3.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 5.5974 -4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 5.8478 -2.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 7.3491 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 8.6624 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 9.2476 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 10.4661 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9530 11.1063 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 10.5595 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4082 11.2160 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5782 10.6922 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5510 9.4832 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3623 8.8187 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1331 9.3252 0.5454 C 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 1 0 6 3 1 0 7 6 1 0 8 7 1 0 9 10 2 0 9 8 1 0 11 18 1 1 11 9 1 0 12 11 1 0 13 12 1 1 14 13 1 0 15 14 1 0 16 15 1 0 16 17 1 0 17 13 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 23 1 0 23 28 2 0 24 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 19 1 0 28 27 1 0 M END
4,417
2.866198
1.153819
1.079865
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4.66131
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3,133
COc1ccccc1N1CCN(C[C@H](O)COc2cccc3ccccc23)CC1
RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 5.1126 3.1917 -3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 2.4176 -2.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 2.8345 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 3.9990 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 4.3438 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 3.5221 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 2.3655 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 1.9925 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 0.7974 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -0.2356 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -1.5726 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 -1.5003 0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0579 -0.4038 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 0.9451 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -1.4941 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4045 -2.8869 2.2946 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5008 -3.0103 3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 -2.1054 4.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9329 -2.0909 5.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0402 -2.8913 5.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7656 -2.8085 6.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3879 -1.9408 7.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2548 -1.0995 7.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8339 -0.1853 8.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 0.6248 8.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0073 0.5592 7.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 -0.3167 6.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5099 -1.1648 6.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -3.2703 2.8692 O 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 8 9 1 0 8 7 1 0 9 10 1 0 11 10 1 0 12 11 1 0 12 15 1 0 13 14 1 0 13 12 1 0 14 9 1 0 15 16 1 0 16 29 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 28 1 0 20 21 1 0 21 22 2 0 23 22 1 0 23 24 2 0 25 24 1 0 26 25 2 0 27 28 2 0 27 26 1 0 28 23 1 0 M END
4,418
1.762681
1.153875
-0.300897
-4.944309
-0.897976
4.046333
-34,464.486819
3,135
COP(=O)(OC)O[C@H](Br)[C](Cl)Br
RDKit 3D 13 11 0 0 1 0 0 0 0 0999 V2000 1.8703 1.1182 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 0.0314 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 0.2228 -0.8672 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 1.0750 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 -1.2712 -1.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 -2.2685 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 0.7617 -2.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 2.0520 -2.7580 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2656 2.0987 -4.1714 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4346 1.1546 -5.3397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 5.8429 -5.2603 Cl 0 0 0 0 0 15 0 0 0 0 0 0 5.2746 3.4730 -4.6821 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 3.1756 -2.6993 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 1 0 7 3 1 0 8 13 1 6 8 7 1 0 9 10 1 0 9 8 1 0 12 9 1 0 M RAD 1 9 2 M END
4,420
-2.477955
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1.993818
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2.699369
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3,136
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4765 0.5904 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 0.0189 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -1.4189 0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -2.3527 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -3.7071 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -4.2292 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -5.4495 0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -3.2058 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -1.8280 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -0.8601 1.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 -1.2136 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 -2.5656 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 -3.5565 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5935 -0.1014 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -4.5907 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -4.1386 -0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -5.9046 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 9 1 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 13 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 13 12 2 0 15 17 1 0 15 5 1 0 16 15 2 0 M END
4,421
5.433258
6.507879
2.005866
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4.555186
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RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.4792 0.6088 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 1.3750 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 0.7744 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 1.5153 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 0.8532 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -0.5670 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -1.2994 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -0.6595 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -1.4199 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 -0.8078 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -1.7730 -0.0546 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 -1.2255 1.0710 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5518 -1.4964 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -3.1967 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -1.4263 -0.0292 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -1.1123 1.2970 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7339 -2.8716 -0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -0.8511 -1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 3.3505 0.0258 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 3.7364 1.2613 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6369 3.7396 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 3.7549 -1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 3 2 1 0 4 19 1 0 5 4 1 0 6 15 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 8 1 0 9 10 2 0 10 1 1 0 11 10 1 0 11 14 2 0 11 12 1 0 13 11 2 0 15 16 1 0 17 15 2 0 18 15 2 0 19 21 2 0 19 20 1 0 22 19 2 0 M RAD 3 12 2 16 2 20 2 M END
4,437
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0.589027
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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
RDKit 3D 41 45 0 0 1 0 0 0 0 0999 V2000 4.4858 7.5584 -7.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 7.1009 -8.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8601 6.0417 -9.2828 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3642 4.6631 -8.8335 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7358 4.2674 -7.4885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9590 5.3895 -6.4659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4095 6.6027 -6.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 5.0936 -5.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 5.3073 -4.0381 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1474 6.7687 -3.6843 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8599 7.5814 -3.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6749 6.7716 -3.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1500 5.7371 -2.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 4.7284 -2.9858 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7032 4.1104 -1.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 3.2938 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 2.6666 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 1.8042 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 1.5540 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.7511 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 0.1744 2.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 0.6869 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 0.8117 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1002 2.0149 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 2.1991 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 3.0706 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 0.8579 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 2.0396 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 2.0643 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 0.8951 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 -0.2936 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -0.3014 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2517 0.8546 0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 1.2231 1.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 7.5870 -2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 6.7857 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 8.8247 -3.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 7.2975 -4.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 3.9987 -7.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 3.6992 -9.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 6.4592 -10.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 8 1 1 7 6 1 0 9 8 1 6 9 10 1 0 9 14 1 0 11 10 1 0 11 12 1 0 11 37 1 1 12 35 1 1 12 13 1 0 14 13 1 0 14 15 1 1 15 16 1 0 16 26 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 34 1 0 19 20 1 0 20 22 1 0 20 21 2 0 23 27 1 1 23 22 1 0 24 23 1 0 25 24 1 0 25 19 1 0 26 25 2 0 27 28 2 0 28 29 1 0 30 33 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 35 36 1 0 10 38 1 6 5 39 1 6 4 40 1 6 3 41 1 6 M END
4,441
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Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 0.6002 -0.0604 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -0.0423 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 1.0680 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 0.7147 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -0.7302 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -1.6830 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -3.0265 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -3.4398 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -2.5163 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -1.1674 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 1.6010 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 1.1487 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 3.1188 0.5786 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2593 3.6701 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 5.1709 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 5.9095 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 5.2780 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 3.8110 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 6.2940 2.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 7.4710 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 7.2774 0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 10 1 0 2 3 1 0 3 4 2 0 4 11 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 12 2 0 13 11 1 6 13 18 1 0 14 13 1 0 15 14 1 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 17 19 1 0 20 19 1 0 21 20 2 0 M END
4,442
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COc1ccc2nc([S@H]([O])Cc3ccccc3N(C)C)[nH]c2c1
RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 2.8838 1.3726 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 0.9950 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 1.5879 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.1220 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 2.1335 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 2.2367 -2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 1.3363 -3.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 0.3258 -3.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 0.1962 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -0.9661 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -2.5581 -1.6270 S 0 0 1 0 0 0 0 0 0 0 0 0 2.0947 -2.9646 -2.9523 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1785 -3.6320 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -3.6563 -0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -4.7176 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -5.3219 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 -4.5969 -2.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -6.4079 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 -6.8993 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 -6.3149 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -5.2283 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 -7.9667 -2.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 -8.5283 -2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 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 1 0 11 12 1 6 11 13 1 0 13 14 2 0 15 14 1 0 15 21 2 0 16 15 1 0 17 16 1 0 17 13 1 0 18 19 1 0 18 16 2 0 19 20 2 0 20 21 1 0 22 23 1 0 22 19 1 0 M RAD 1 12 2 M END
4,445
2.427418
0.963021
0.611916
-5.542959
-0.791851
4.751108
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3,152
N#Cc1ccc(N/C(=N\CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.7971 1.4861 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 2.0305 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 2.0571 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 1.5370 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.9933 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 0.9682 -2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 1.4989 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 2.7693 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 2.9095 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 4.1009 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 5.1673 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 5.0352 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 3.8447 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 0.2973 -0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 -0.2509 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 0.2961 -1.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4698 -0.0563 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3434 1.1620 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5498 1.1032 -1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 2.2795 -1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4237 -1.3812 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -2.6194 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 -2.9599 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6091 -4.2119 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9226 -5.1585 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -4.8204 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -3.5674 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 -6.4524 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8124 -7.5069 -1.3407 N 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 8 1 0 7 14 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 15 14 1 0 15 21 1 0 16 17 1 0 16 15 2 0 18 17 1 0 19 18 2 0 20 18 1 0 22 21 1 0 22 27 1 0 23 22 2 0 24 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 25 1 0 29 28 3 0 M END
4,447
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2.422756
3.391367
-6.470867
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5.050433
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3,153
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
RDKit 3D 33 36 0 0 0 0 0 0 0 0999 V2000 0.5799 0.0492 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -0.6618 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 0.1062 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 0.8332 2.6713 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 1.4056 2.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 1.0202 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 1.3157 1.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.1842 1.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -0.4892 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 -1.6830 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -2.2829 -0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -1.7441 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6267 -2.4454 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8533 -1.9972 -2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -0.8483 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7909 -0.1560 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5559 -0.5897 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 2.2473 4.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 1.4649 5.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 2.3885 6.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 1.6400 7.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 2.2809 9.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 3.4255 9.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 2.9483 10.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 2.3353 8.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 1.2141 8.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 3.7288 11.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 3.2054 11.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 3.9481 12.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 5.2134 12.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 5.7240 12.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 5.0068 11.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 3.2539 13.2358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 18 1 0 6 5 1 0 7 6 2 0 8 3 1 0 8 6 1 0 9 10 1 0 9 8 1 0 11 10 1 0 12 11 1 0 12 17 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 26 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 27 1 0 25 24 1 0 26 25 1 0 27 32 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 33 1 0 31 30 1 0 32 31 2 0 M END
4,449
-0.759672
0.263866
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5.232749
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3,155
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C
RDKit 3D 40 43 0 0 1 0 0 0 0 0999 V2000 -7.8225 0.1487 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7844 0.1942 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 0.8253 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 0.8368 -3.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9548 0.2215 -4.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1954 -0.3972 -4.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 -0.4039 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3281 -0.9929 -3.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 1.4600 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 0.8918 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5615 2.7113 -1.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 3.4289 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3325 3.4369 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 4.6202 2.1939 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 4.6521 3.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4505 3.7920 3.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 3.8929 5.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 4.8371 6.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 5.6924 5.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 5.6060 4.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 2.9570 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9561 1.5813 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 1.1149 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 1.9222 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 1.0519 1.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6856 1.8980 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 1.0205 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 0.0453 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -0.7989 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 0.0828 0.4245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9641 -0.7467 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 0.1532 -0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3302 0.7583 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 1.9673 -2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -0.1406 -3.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 0.1504 -4.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -1.2006 -5.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 1.0763 -5.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 0.7956 -4.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 2.9861 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 9 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 9 10 2 0 11 9 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 21 12 1 0 21 22 1 0 23 22 1 0 23 24 1 0 25 24 1 6 25 26 1 0 26 27 1 0 28 27 1 0 29 28 1 0 30 29 1 1 30 25 1 0 31 30 1 0 32 31 1 0 32 23 1 0 32 33 1 6 34 33 2 0 35 33 1 0 36 39 1 0 36 35 1 0 37 36 1 0 38 36 1 0 21 40 1 6 M END
4,451
1.901457
-3.645233
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-5.137509
-0.530622
4.606887
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3,156
CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 0.9147 -1.8038 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -0.6284 -0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4058 0.3010 0.9446 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8620 -0.1773 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 -0.4508 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.1012 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -1.0307 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -2.0449 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -1.6463 -3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -2.5882 -3.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 -3.9452 -3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -4.3547 -3.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -3.4122 -2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 0.3345 2.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 1.4707 2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 2.5434 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 1.3862 4.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 2.6078 4.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 2.7101 6.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 1.5762 6.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 0.3436 6.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 0.2453 5.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -0.9601 4.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -2.1404 5.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.6736 8.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 0.5876 9.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 4.2890 6.7194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 14 1 1 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 7 6 1 0 8 13 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 17 1 0 16 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 27 1 0 19 20 2 0 20 25 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 24 1 0 25 26 1 0 M END
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3,162
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 2.6354 1.5093 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 0.4283 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -0.6259 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -1.5946 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.6273 1.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -0.6448 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.4004 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -2.6416 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -2.3702 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7148 -1.2194 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 -1.0209 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0148 -1.9551 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5243 -3.0877 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -3.2849 0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 -0.2409 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 0.8867 -1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 -0.7164 -1.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -3.9098 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.6074 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -5.1630 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 6 1 0 8 4 1 0 8 18 1 0 9 14 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 10 1 0 16 15 2 0 17 15 1 0 17 3 1 0 19 18 1 0 20 19 1 0 20 18 1 0 M END
4,463
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O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.1227 1.7477 -3.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 1.2980 -3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 0.7126 -2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.5659 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 1.0161 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 1.6065 -2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.0533 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -1.3645 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -1.7126 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 -0.9432 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.1503 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 -3.2358 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -4.6538 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9850 -4.7752 -0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 -4.9664 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -4.9057 -2.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 -5.2657 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4395 -5.9041 -2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8014 -6.1864 -2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6908 -5.8718 -1.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2234 -5.2443 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8796 -4.9196 -0.4551 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 7 1 0 5 4 1 0 6 5 2 0 8 7 1 0 8 9 1 0 9 10 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 17 22 1 0 18 17 2 0 19 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END
4,472
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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
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4,477
2.734431
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[O][P@](=O)(O)OC[C@@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@@H](O)[C@@H]1O
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4,484
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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
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4,485
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1.986848
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3.651768
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3,167
Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
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4,486
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RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.3119 -0.4179 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 -0.1170 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 1.1126 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 2.2199 0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 0.7141 0.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 -0.6799 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 -1.2987 0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -1.1380 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 1.5514 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 2.9209 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 3.7663 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5437 3.2117 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 1.8583 2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 1.0196 2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 3.9969 3.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1113 4.9161 2.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0619 3.6471 4.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 5.2425 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 5.5327 0.7480 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 6.0283 2.3361 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 5.5943 0.3239 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 0.1329 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 3 1 0 2 1 1 0 3 4 2 0 3 5 1 0 5 9 1 0 6 7 2 0 6 5 1 0 8 6 1 0 9 14 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 14 13 2 0 15 17 1 0 16 15 2 0 18 11 1 0 18 20 1 0 19 18 1 0 21 18 1 0 22 2 1 0 M CHG 2 15 1 17 -1 M END
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RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 0.7578 1.2578 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 1.2377 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 0.0051 -0.1516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6329 -1.2891 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -1.2582 -0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 -0.0709 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 -0.1013 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -0.2197 -0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -0.0951 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 3 7 1 1 5 6 1 0 5 4 1 0 7 9 1 0 8 7 2 0 M END
4,498
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COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)[C@@H]1c1ccccc1[N+](=O)[O-]
RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 0.7715 -0.8036 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.5981 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 0.5542 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 0.5944 -0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5010 -0.7963 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -1.9074 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -1.7532 0.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -3.3407 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -0.8981 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 -1.9179 -2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 0.3363 -2.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 0.3618 -3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4188 0.1732 -2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3840 0.1165 -3.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8194 1.2712 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 1.3348 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 2.5342 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 3.3115 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 2.9159 2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 1.7378 2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 0.9701 2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -0.2742 2.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 -1.3176 2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.1732 3.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 1.7885 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 1.9757 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 2.7798 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 4.0172 -0.5823 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 4 16 1 1 5 4 1 0 5 6 2 0 6 7 1 0 7 2 1 0 8 6 1 0 9 5 1 0 10 9 2 0 11 9 1 0 12 13 1 0 12 11 1 0 13 15 1 0 14 13 1 0 16 21 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 21 20 2 0 22 24 1 0 23 22 2 0 25 3 1 0 25 26 2 0 27 25 1 0 28 27 1 0 M CHG 2 22 1 24 -1 M END
4,499
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CNCC[C@H](Oc1ccccc1OC)c1ccccc1
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4,500
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RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.3235 0.1287 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.1755 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 -1.9821 0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -1.4070 0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -0.7038 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 0.7131 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 1.3353 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 0.5798 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -0.8125 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -1.4422 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 1.2603 -1.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 2.4856 -1.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 0.5615 -1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 1.5465 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 1.2816 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 2.7771 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 3.8534 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 5.0003 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 5.0894 2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 4.0225 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 2.8752 2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 2 0 2 4 1 0 5 4 1 0 6 5 2 0 6 14 1 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 11 8 1 0 12 11 1 0 13 11 2 0 14 16 1 0 15 14 2 0 16 21 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 20 2 0 M CHG 2 11 1 12 -1 M END
4,506
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O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.5544 0.0468 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.7879 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.9823 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 -0.2071 -0.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.5117 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -2.5410 -0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -1.3561 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -2.2982 0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -3.5562 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -4.5044 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -4.3945 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -5.7140 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -6.5301 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -5.8213 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 -7.9532 0.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -8.5650 1.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -8.4568 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 5 1 0 4 2 1 0 5 7 1 0 6 5 2 0 7 1 1 0 7 8 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 10 1 0 14 13 1 0 15 13 1 0 15 16 1 0 17 15 2 0 M CHG 2 15 1 16 -1 M END
4,509
1.010368
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NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6668 1.1573 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 1.1453 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.0768 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -1.2619 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -1.2801 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -0.0483 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -0.0301 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 1.0667 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 -1.1157 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -2.5459 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -2.4942 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -3.5765 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 2.4853 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 3.4898 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 2.4944 -0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 13 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 1 0 7 6 1 0 9 7 2 0 10 4 1 0 10 11 1 0 12 10 2 0 13 14 2 0 15 13 1 0 M CHG 4 7 1 8 -1 10 1 11 -1 M END
4,511
4.127494
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CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 2.0122 0.3641 -3.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 0.0034 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 -0.5202 -1.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -1.9816 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -2.7653 -2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 0.1126 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 1.5768 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 2.5396 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 3.7213 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 3.4823 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 2.0994 -1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 1.3723 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 1.2574 -3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0725 0.4636 -3.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8856 -0.1718 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -0.0584 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5873 0.7142 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0126 -0.9913 -3.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1892 -1.0674 -4.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7048 -1.5506 -2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 2.0216 -4.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 3.2180 -4.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 1.2427 -5.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 -0.0288 -5.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -0.7758 -6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 -0.2675 -7.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 0.9862 -7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 1.7416 -6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 3.2917 -7.0298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 6 1 0 5 4 1 0 7 6 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 11 1 0 12 17 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 15 1 0 18 20 1 0 19 18 2 0 21 22 2 0 21 13 1 0 23 24 2 0 23 21 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 28 2 0 28 23 1 0 29 28 1 0 M CHG 2 18 1 20 -1 M END
4,514
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3,185
O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 0.8101 1.3002 4.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 1.4196 3.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 0.6627 2.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -0.7595 2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -1.0659 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -0.1104 5.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.4631 4.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -3.1832 3.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -2.9177 5.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 1.2155 2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 2.3532 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 2.8500 1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 3.9523 0.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 4.4621 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 5.6815 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 6.0157 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 7.1412 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 7.9536 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 7.6308 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 6.5084 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 3.9283 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 2.5777 1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4225 2.1046 2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0896 2.9674 3.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7169 4.3110 3.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 4.7897 2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 10 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 5 6 2 0 7 9 1 0 8 7 2 0 11 12 1 0 11 10 1 0 13 14 2 0 13 12 1 0 14 21 1 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 21 26 1 0 22 21 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 25 2 0 M END
4,515
-1.594248
3.749008
1.885912
-5.869496
-1.189138
4.680358
-31,254.386122
3,186
CCNCCN(CC)N([O])[N][O]
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.9271 2.1908 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 1.9735 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 2.5553 1.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 2.3523 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 2.7979 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 2.6112 -0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 3.8203 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6221 3.4580 -2.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 1.9648 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 2.4862 1.0939 N 0 0 0 0 0 2 0 0 0 0 0 0 8.1004 3.5546 1.6331 O 0 0 0 0 0 1 0 0 0 0 0 0 8.2548 0.9438 -0.5719 O 0 0 0 0 0 1 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 9 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 10 1 0 10 11 1 0 12 9 1 0 M RAD 3 10 2 11 2 12 2 M END
4,517
-10.017169
1.081862
-0.494609
0.546949
4.846348
4.299399
-16,516.583857
3,192
CNCCCN(C)N([O])[N][O]
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.6463 -0.6764 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -1.0008 2.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 -0.9631 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 -1.2313 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.5966 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -3.7256 0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 -4.9278 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -4.0901 1.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -4.7291 0.3720 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5102 -4.9921 -0.7737 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4454 -3.8391 2.4480 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 6 7 1 0 6 8 1 0 6 5 1 0 8 11 1 0 9 8 1 0 10 9 1 0 M RAD 3 9 2 10 2 11 2 M END
4,523
3.265705
3.677552
0.839083
0.097961
4.90077
4.802809
-15,447.094545
3,194
CNCCCCCCN(C)N([O])[N][O]
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 3.7841 -5.0122 -2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -4.4071 -1.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -3.5147 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -2.9870 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 -1.9498 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 -2.4397 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 -3.6070 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 -3.9459 2.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 -5.0733 3.6245 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2962 -6.3701 2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4540 -4.9414 4.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5184 -5.6633 5.5748 N 0 0 0 0 0 2 0 0 0 0 0 0 8.5249 -6.4505 5.8000 O 0 0 0 0 0 1 0 0 0 0 0 0 10.3786 -4.1011 4.1278 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 14 11 1 0 M RAD 3 12 2 13 2 14 2 M END
4,525
-10.282678
3.555905
-12.743586
0.642189
4.171505
3.529317
-18,655.99309
3,197
CC/C(=C\C(CNC(=O)c1cccnc1)=N/O)[C@@H](C)[N+](=O)[O-]
RDKit 3D 22 22 0 0 1 0 0 0 0 0999 V2000 1.5905 -0.2708 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 0.8546 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 0.3760 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 0.0653 -2.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 0.2282 -3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -0.7244 -4.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -1.9617 -3.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 1.6277 -3.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 1.6493 -3.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 1.8147 -2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 2.1827 -1.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 1.5738 -3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 0.7014 -3.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 0.4736 -4.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 1.1252 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 1.9970 -2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 2.2171 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 0.2075 -1.3041 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1143 -0.8377 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 1.5909 -1.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9281 2.3402 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 1.8649 -2.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 18 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 8 5 1 0 9 8 1 0 9 10 1 0 10 11 2 0 12 10 1 0 12 17 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 6 20 18 1 0 20 21 1 0 22 20 2 0 M CHG 2 20 1 21 -1 M END
4,532
-1.669751
-2.823904
-0.999542
-6.832779
-1.88847
4.944309
-28,954.780339
3,201
NC[C@@H](O)c1cccc(O)c1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.2495 1.0972 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 1.2251 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 0.0854 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -1.1695 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -1.2903 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.1551 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 -2.5034 -0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 0.2104 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0856 0.8015 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -0.2382 2.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -1.0266 -0.4975 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 8 3 1 0 8 9 1 0 9 10 1 0 8 11 1 1 M END
4,538
1.053542
1.06759
2.426333
-5.858611
0.108846
5.967457
-14,058.808802