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
1,535
COc1cc2ncc(-c3ccccc3)nc2cc1OC
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.8008 -0.6331 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.7227 0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 -1.5294 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -2.9607 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -3.7673 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -3.1950 3.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -1.7775 3.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -0.9666 2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 -1.2027 4.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -2.0167 5.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 -3.4394 5.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -4.0077 4.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 -4.3263 6.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -3.9015 7.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 -4.7563 8.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3578 -6.0502 7.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -6.4870 6.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 -5.6359 5.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -3.4082 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -4.8130 -0.1878 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 12 1 0 7 9 1 0 8 7 1 0 9 10 2 0 11 10 1 0 11 13 1 0 12 11 2 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 19 4 1 0 20 19 1 0 M END
2,049
0.436937
-2.148942
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-1.782346
4.155178
-23,893.398635
1,536
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 0.6324 -0.7051 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -0.8948 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.8857 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -3.2689 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -4.2512 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -3.9124 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -2.5430 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -1.5467 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -2.3079 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0519 -3.2952 -1.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -4.5433 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -4.9210 -1.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -1.0511 -1.5245 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 0.0046 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.2526 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 2.3156 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 2.1849 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 0.9395 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -0.1496 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8950 3.8693 -0.6067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -3.4946 -0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -4.8450 -0.0822 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 4 21 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 7 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 6 1 0 13 9 1 0 13 14 1 0 14 19 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 18 2 0 20 16 1 0 21 22 1 0 M END
2,051
-3.256747
-0.910883
0.394765
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4.361985
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1,537
N#CC(C#N)=Cc1ccc(O)c(O)c1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0656 0.2971 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 1.4427 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 1.3526 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 0.0990 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -1.0411 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -0.9691 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 -2.2274 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -2.5209 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 -1.5634 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 -0.7995 -1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -3.8874 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -4.9978 -0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 0.0024 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 2.4195 -0.0928 O 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 14 1 0 3 4 2 0 4 13 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 11 1 0 8 7 2 0 9 8 1 0 10 9 3 0 11 12 3 0 M END
2,052
5.424694
6.036654
0.548535
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1,541
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2490 0.3184 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 1.3954 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 1.4031 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 0.3209 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -0.7497 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -0.7786 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -1.9543 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -2.3249 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -1.5435 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -0.9137 1.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -3.6790 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 -4.4880 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -4.0354 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 -5.4111 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 -5.8318 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3522 -4.8912 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -3.5310 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7435 -3.1051 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 -5.3096 -1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 -7.1464 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 0.3200 -0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 2.4162 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 22 1 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 6 1 0 8 9 1 0 9 10 3 0 11 8 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 16 17 1 0 16 15 2 0 17 18 2 0 18 13 1 0 19 16 1 0 20 15 1 0 21 4 1 0 M END
2,057
2.366939
1.534239
0.224615
-5.962014
-2.353785
3.60823
-28,494.322911
1,542
N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 0.7260 -3.3942 3.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -2.6853 2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -1.7621 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 -1.5284 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 -2.2441 2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -3.1691 3.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -0.5819 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -1.3679 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -0.5261 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -1.3654 -1.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 -2.1222 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 -2.0613 0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8482 -3.0592 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4709 -4.3232 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -5.0733 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -4.7820 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -5.5068 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -6.5640 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -6.8847 -2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 -6.1508 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -7.2640 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -5.3219 0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 -2.5298 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0578 -2.0673 -2.5697 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 7 4 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 2 0 13 11 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 22 1 0 18 21 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 23 13 1 0 24 23 3 0 M END
2,058
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4.08715
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CCOC(=O)CC[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC(=O)[C@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
RDKit 3D 43 45 0 0 1 0 0 0 0 0999 V2000 7.5846 -3.6889 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7277 -4.2964 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9099 -3.6078 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6773 -2.4916 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2407 -2.0733 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6892 -1.8241 2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 -1.0383 3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 -0.3882 4.4361 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2835 -1.3605 5.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3359 -2.5811 5.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3027 -3.3718 6.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 -2.7966 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2332 -2.3404 6.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -2.1455 5.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -1.6902 4.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1984 0.6912 4.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9746 1.7471 5.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 1.9115 6.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1136 2.7759 5.5232 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5145 4.1832 5.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5350 5.3019 5.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 6.2032 6.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5773 7.2340 6.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4247 7.3573 5.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3568 6.4887 4.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4098 5.4659 4.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3387 8.3518 5.2039 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7868 2.6928 6.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6787 1.4791 7.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8755 0.6669 6.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3604 1.3080 8.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3410 0.8289 9.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7342 -0.5406 9.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 0.8207 10.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4925 0.4129 8.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7181 0.7104 8.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9415 1.6386 9.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8237 -0.1991 8.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6133 -1.1986 7.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8551 -1.7969 7.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7859 -1.1338 8.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1868 -0.1071 8.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1829 -1.6440 8.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 8 7 1 6 8 16 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 13 12 1 0 14 10 1 0 14 13 1 0 15 14 2 0 16 17 1 0 17 19 1 0 17 18 2 0 19 28 1 1 20 19 1 0 21 20 1 0 21 22 2 0 23 22 1 0 24 23 2 0 25 26 2 0 25 24 1 0 26 21 1 0 27 24 1 0 28 29 1 0 29 31 1 0 30 29 2 0 31 32 1 0 32 34 1 0 33 32 1 0 31 35 1 6 35 36 1 0 36 37 2 0 38 42 1 0 38 36 1 0 39 38 2 0 40 39 1 0 40 41 1 0 41 42 2 0 43 41 1 0 M END
2,060
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COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.5103 2.2798 4.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 2.2312 3.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 1.1174 3.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 0.2197 3.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 1.1258 2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 2.1694 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0271 2.1327 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 1.0360 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 -0.0103 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 0.0343 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 0.9581 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5898 1.7093 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5696 3.1538 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9977 3.5177 -1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0875 4.8423 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 5.8035 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2986 5.4521 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2041 4.1320 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9454 6.3494 0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3662 2.6168 -2.4966 O 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 6 2 0 5 3 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 12 1 0 11 8 1 0 13 12 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 17 19 1 0 20 14 1 0 M END
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N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0497 0.3003 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 1.3929 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 1.4677 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 0.4375 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -0.6496 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.7436 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -1.9306 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 -2.3451 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -1.6254 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 -1.0997 3.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -3.6752 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -4.3465 0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -4.0635 2.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 0.5038 -1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.4997 -0.1765 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 7 1 0 6 1 1 0 7 8 2 0 8 9 1 0 9 10 3 0 11 8 1 0 11 13 1 0 12 11 2 0 14 4 1 0 15 3 1 0 M END
2,065
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CC(=O)N[C@@H](CSC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)C(=O)O
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2,067
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1,552
CC(C)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1N
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 0.6520 0.4059 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 -0.2261 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -1.0559 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 0.8538 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3973 0.4533 0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1752 -0.7184 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -0.0587 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 1.4125 -1.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3491 1.6332 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 1.4687 -1.4741 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4175 2.8326 -1.8369 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 2 1 6 3 2 1 0 4 5 1 0 5 6 1 6 8 7 1 1 7 6 1 0 8 9 1 0 9 5 1 0 10 8 1 0 10 4 1 0 10 11 1 1 M END
2,068
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -1.4903 -1.4576 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 -0.4707 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 0.9549 0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4956 0.7100 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -0.6561 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -1.0932 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -0.1557 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 1.2102 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 1.6512 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -0.6806 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -1.8068 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 0.1855 -0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 1.4777 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 0.7501 -2.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.8158 -1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 2.0021 1.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 3 13 1 0 3 4 1 0 3 2 1 0 3 16 1 1 4 9 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 12 10 1 0 14 13 2 0 15 13 1 0 M END
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RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4407 -0.6773 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -1.3909 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -0.6971 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 0.7206 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 1.3866 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 0.6541 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -0.7192 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -1.4859 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -2.7105 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 1.4359 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 0.7240 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 2.8389 -0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 8 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 4 1 0 11 10 2 0 11 1 1 0 12 10 1 0 M END
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CC[C@H]1[C@@H]2C[C@@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O
RDKit 3D 24 29 0 0 1 0 0 0 0 0999 V2000 3.0170 -1.8534 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -0.5263 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 0.6507 1.0572 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8882 1.9339 1.3029 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4205 2.9498 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 3.5432 1.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0482 4.8894 1.6606 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4685 4.7215 3.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2084 3.5972 3.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 2.3629 3.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2057 2.4838 2.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9761 4.0260 3.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4156 4.1062 4.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 2.4541 1.6947 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 1.1203 1.0836 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7190 1.1161 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 6.1552 3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 6.7465 4.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 8.1378 4.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 8.9087 3.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 8.3274 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 6.9451 2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 6.1537 1.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 6.7469 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 15 1 0 3 4 1 0 3 2 1 1 4 11 1 0 6 5 1 6 4 5 1 6 6 7 1 0 7 8 1 0 8 17 1 1 8 9 1 0 10 9 1 1 11 10 1 6 11 12 1 0 12 8 1 0 12 13 1 1 14 6 1 0 14 10 1 0 15 14 1 0 15 16 1 6 17 18 2 0 18 19 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 7 23 1 6 23 22 1 0 24 23 1 0 M END
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RDKit 3D 40 40 0 0 1 0 0 0 0 0999 V2000 5.4863 19.0865 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 18.0362 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 16.8017 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 15.7474 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 14.5293 -2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 13.6295 -2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 13.9561 -2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 13.0482 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 13.3317 -2.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1687 12.4379 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5313 12.7122 -2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6559 11.8245 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0521 12.1181 -2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2204 11.7847 -4.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6549 12.0163 -4.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9134 11.6562 -6.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6964 12.7791 -7.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2469 13.2492 -7.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0873 14.2462 -8.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0625 13.7441 -9.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8782 14.9240 -10.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8819 14.5034 -12.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1827 14.0265 -12.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3466 12.6994 -12.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4954 11.8606 -12.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6053 12.4876 -13.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1425 11.1442 -13.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2608 10.5664 -11.7720 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2463 9.4587 -11.4506 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2172 8.3402 -12.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7609 8.7632 -13.9073 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4426 10.2163 -14.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8250 10.5229 -15.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1842 8.6547 -13.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0017 7.1703 -12.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4771 8.8952 -10.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7989 8.4290 -9.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0770 11.5872 -10.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7163 15.7141 -10.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5151 15.0278 -10.3096 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 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 10 1 0 9 8 1 0 11 12 1 0 11 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 39 1 0 21 20 1 1 22 21 1 0 23 22 1 0 24 23 1 0 24 25 2 0 27 26 1 1 26 24 1 0 27 28 1 0 28 29 1 0 28 38 1 1 29 36 1 1 30 35 1 1 30 29 1 0 31 30 1 0 32 31 1 0 32 27 1 0 32 33 1 6 31 34 1 1 36 37 1 0 39 40 1 0 M END
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7.178363
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CC(=O)SC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 4.2957 -3.5506 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -4.1619 2.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0875 -3.3320 2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -4.0833 1.2468 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -2.7107 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 -1.6248 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 -3.0784 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -4.1711 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -3.1976 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 -5.2401 0.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -6.5118 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -7.3538 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -6.8592 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 -5.3484 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8972 -4.5851 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 -5.1443 -0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 -3.2481 -0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9508 -2.3488 -0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6007 -1.1842 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 -0.2800 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 0.8496 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 1.6582 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 1.3449 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 0.2242 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 -0.5710 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5632 -1.8187 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 -0.9456 0.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 -2.4198 1.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 1 0 5 6 2 0 5 4 1 0 7 5 1 0 8 2 1 0 9 8 2 0 10 8 1 0 10 11 1 0 12 11 1 0 13 14 1 0 13 12 1 0 14 10 1 0 14 15 1 1 15 17 1 0 16 15 2 0 18 17 1 0 18 26 1 0 19 20 1 0 18 19 1 6 20 21 2 0 21 22 1 0 23 22 2 0 24 23 1 0 25 20 1 0 25 24 2 0 26 27 2 0 26 28 1 0 M END
2,077
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1,562
C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.3413 -1.0064 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.1716 -0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3646 0.7068 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 1.9131 -1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 0.0241 -3.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 0.7397 -4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6994 0.5898 -5.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 -0.8474 -5.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 -1.6407 -6.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -2.9695 -6.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 -3.5313 -5.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -2.7541 -4.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -1.4229 -4.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.3551 -5.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 0.5529 -6.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -0.1725 -4.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 0.6087 0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 17 1 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 1 0 6 7 1 6 8 7 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 16 1 0 14 6 1 0 15 14 2 0 M END
2,080
2.514207
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C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.6464 0.2773 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 0.8147 -0.4747 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4332 2.2958 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 3.2027 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 2.4339 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 3.7296 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 4.2489 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 3.3541 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 4.7804 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 4.3616 -2.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 4.4952 -2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 4.1120 -4.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 3.5937 -4.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 3.4647 -4.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 3.8518 -3.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 3.1110 -6.6413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 0.5791 -0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 17 1 0 2 3 1 0 3 5 1 0 4 3 2 0 5 6 1 0 6 8 1 0 6 7 1 0 9 6 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 M END
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CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.7922 0.3158 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -1.0451 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.9792 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -0.8646 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -1.6848 0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -1.0850 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -1.6933 -2.2505 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7101 -0.9965 -3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 0.0771 -3.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 0.7682 -5.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 0.3586 -5.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -0.7144 -5.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -1.3790 -4.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 0.9821 -7.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 1.9764 -5.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 1.9783 -6.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 -1.5919 -1.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 2 3 1 0 5 2 1 0 6 5 1 0 7 17 1 1 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 11 1 0 15 10 1 0 16 15 1 0 M END
2,083
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3.083266
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1,566
CCCOc1ccc(CC(=O)O)cc1Cl
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.9514 0.7402 2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.4393 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.4910 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 0.1542 3.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -0.4801 4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 0.1810 5.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 -0.3903 6.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 -1.6440 5.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 -2.3027 4.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 -1.7354 3.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5554 -2.2568 6.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0047 -2.2129 6.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8564 -2.9736 6.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2946 -1.2370 5.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 1.7401 5.7326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 15 1 0 6 7 1 0 8 7 2 0 8 11 1 0 9 8 1 0 10 5 1 0 10 9 2 0 12 13 2 0 12 11 1 0 14 12 1 0 M END
2,084
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5.551123
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CNC(=O)O[N][CH]C(C)(C)SC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.8946 0.3643 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 0.3609 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 0.9227 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -0.9973 -0.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2155 -1.9517 -0.5119 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9993 -3.1008 -0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -4.1634 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 -4.1409 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -5.2303 -1.3972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -6.4592 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 1.4744 -1.2305 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.8338 -2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 2 1 0 12 11 1 0 M RAD 2 4 2 5 2 M END
2,086
2.562201
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ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@@]1(Cl)C2(Cl)Cl
RDKit 3D 18 21 0 0 1 0 0 0 0 0999 V2000 2.5511 0.7613 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 0.2304 0.0166 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4260 1.5476 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 2.5385 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 1.9020 -0.0096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9196 1.2130 -1.4089 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9727 0.0471 -1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1291 -1.1874 -1.8941 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9199 -0.8062 -3.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 0.1951 -3.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 0.4951 -1.9485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6370 -0.9906 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -1.3001 0.2673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -2.0594 -2.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 1.3902 -1.7243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 1.1174 -4.7592 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -1.4735 -4.6758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 -2.7840 -1.5813 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 3 2 0 5 4 1 6 5 1 1 0 6 7 1 0 6 5 1 1 7 2 1 1 8 18 1 6 8 12 1 0 8 7 1 0 9 8 1 0 10 9 2 0 10 11 1 0 11 15 1 6 11 12 1 0 11 6 1 0 12 13 1 0 14 12 1 0 16 10 1 0 17 9 1 0 M END
2,087
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5.610988
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RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 -1.5891 1.0790 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 0.7319 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 -0.6959 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -1.4437 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -0.6664 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 0.6333 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 1.4662 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.6874 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -1.1489 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -0.0506 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 7 1 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 7 8 2 0 9 3 1 0 9 10 1 0 M END
2,094
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2,095
0.002722
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1.038161
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 4.3182 0.9354 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.4879 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9932 -0.9152 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -1.1329 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -2.4073 -2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -3.5355 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -3.3281 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -2.0435 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -4.7904 -2.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -6.0264 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -7.2191 -2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -8.1596 -2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 -7.2728 -3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 0.6850 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 1.4486 1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -0.0197 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 14 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 9 6 1 0 9 10 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 15 2 0 16 14 1 0 M END
2,097
1.292023
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O=C1c2c(O)cccc2[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(CO)cc(O)c21
RDKit 3D 31 34 0 0 1 0 0 0 0 0999 V2000 3.1635 -0.4352 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 0.1704 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 -0.5636 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -1.9205 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.5147 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -1.7545 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -3.7879 0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -2.7341 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -3.9257 1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -2.1855 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -3.0311 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 -2.5179 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 -1.2006 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 -0.3553 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -0.8321 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.1050 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2031 0.6351 1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 1.8267 1.9998 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9452 1.9189 3.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4382 2.2785 4.1259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0398 3.4711 3.3568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0617 3.1909 1.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2903 2.9626 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 4.3401 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 4.5507 1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 4.6507 3.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 2.5718 5.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 0.7412 4.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 -0.6596 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5454 0.6960 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -4.3175 1.2890 O 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 3 16 1 0 4 8 1 0 5 4 1 0 5 7 1 0 6 5 2 0 8 9 2 0 10 8 1 0 10 11 2 0 11 31 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 1 1 18 17 1 1 18 19 1 0 19 28 1 1 19 20 1 0 20 27 1 1 21 26 1 6 21 20 1 0 22 21 1 0 23 22 1 0 23 18 1 0 24 25 1 0 22 24 1 6 29 13 1 0 29 30 1 0 M END
2,098
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2,099
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RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.0261 -0.0046 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 0.6809 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 2.1149 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 3.0618 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 2.2649 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -0.0238 -0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2937 -0.7457 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -0.2992 2.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -1.9044 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.7279 -1.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -0.1343 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 1.2051 -2.6633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -0.8655 -3.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 4 3 2 0 6 1 1 1 6 7 1 0 7 8 2 0 9 7 1 0 10 6 1 0 11 10 2 0 12 11 1 0 13 11 1 0 M END
2,105
0.176795
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2,106
1.87748
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1,584
C[C@H](N)Cc1c[nH]c2ccc(O)cc12
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2,107
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RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.0403 0.2685 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 0.0725 0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7798 0.2185 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 1.3013 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 1.0176 -2.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 2.5623 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 1.1192 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 2.2705 0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.6712 2.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -1.2498 0.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 6 2 10 1 0 2 7 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 9 1 0 8 7 2 0 M END
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RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.3180 0.7603 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 0.5960 0.8963 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2928 -0.8955 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -1.5273 2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -1.4889 3.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -2.0507 4.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -2.6617 4.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -2.7102 3.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -2.1514 2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -2.0371 5.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 1.0311 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 0.7528 -1.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 1.6977 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 1.4153 1.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 2 1 1 6 2 3 1 0 2 14 1 0 3 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 8 7 2 0 9 8 1 0 12 11 2 0 13 11 1 0 M END
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RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.3072 0.4185 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.2966 -0.4474 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6735 0.0304 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 -0.6578 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2676 -0.1709 1.7631 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.0400 3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.8326 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -2.3874 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -2.4900 -1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 0.0611 -1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 7 1 0 2 1 1 1 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 7 8 2 0 9 7 1 0 M END
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RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.9648 0.4799 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 0.0993 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7423 -1.1138 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -2.4219 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -3.2067 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -4.4130 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -4.8658 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 -4.1033 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -2.8997 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -6.0436 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.3391 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 2.1400 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 1.4801 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 2.6588 -2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -0.2015 1.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 10 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 11 2 1 0 11 12 2 0 13 11 1 0 14 13 1 0 M END
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5722 1.9046 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 0.5321 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -0.2695 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.2668 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 1.6561 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 2.4502 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 2.1974 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 1.4032 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.0282 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -0.5082 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -1.8777 -0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -2.6136 -1.7037 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 -2.5037 -1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -2.0399 -2.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -4.1131 -1.4360 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 8 7 2 0 9 8 1 0 10 4 1 0 10 9 2 0 11 10 1 0 12 15 1 0 12 11 1 0 13 12 2 0 14 12 1 0 M END
2,115
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RDKit 3D 31 32 0 0 1 0 0 0 0 0999 V2000 2.2174 -1.7567 4.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.8188 3.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -0.6256 2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 0.2294 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.9136 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 1.8548 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 2.7306 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 1.9265 1.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3194 1.3553 2.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 0.7074 2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -0.1577 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -0.3561 4.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 0.7817 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 2.8330 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 3.5676 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 4.3652 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7835 5.8144 1.8494 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2487 6.7276 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9209 5.9631 3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 5.2256 4.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 5.5591 5.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0449 4.7570 6.8832 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4855 5.0535 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 4.9306 8.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 6.3523 8.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 6.4453 9.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 6.0744 9.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 6.1293 10.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 6.9699 8.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 0.4117 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -1.2712 2.6353 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 10 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 13 1 6 8 14 1 0 8 9 1 0 10 9 1 0 10 11 2 0 11 2 1 0 11 12 1 0 15 16 1 0 15 14 1 0 16 17 1 0 17 19 1 0 17 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 27 26 1 0 27 28 1 0 29 27 1 0 30 4 1 0 31 3 1 0 M END
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RDKit 3D 34 35 0 0 1 0 0 0 0 0999 V2000 5.1436 3.3700 4.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 2.0655 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 2.0423 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 0.8430 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -0.3652 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 -0.3274 3.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 0.8592 3.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1911 0.8449 5.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 -1.5277 3.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -2.2626 4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -1.9559 5.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -3.4945 5.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -1.6686 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 0.8536 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 2.1887 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 3.3845 0.4614 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6990 3.2599 1.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 3.4419 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 4.6882 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 5.9768 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 7.1914 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 8.5443 1.1216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9595 9.7035 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 8.6108 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 9.8435 2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 9.9631 2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 10.9953 2.5188 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0351 10.8963 1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 12.4444 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 13.0889 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 14.5325 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 15.2380 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 16.5836 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 15.4371 -0.8866 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 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 5 1 0 14 4 1 0 15 14 1 0 15 16 1 0 16 18 1 6 16 17 1 0 17 3 1 0 19 16 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 24 1 0 22 23 1 1 24 25 1 0 26 27 1 0 26 25 1 0 27 29 1 0 27 28 1 6 30 31 1 0 30 29 1 0 32 33 1 0 32 31 1 0 34 32 1 0 M END
2,117
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RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 6.1983 -3.8148 3.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 -4.2777 2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -4.4853 2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 -3.3314 1.2161 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -3.7385 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 -2.5799 -1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1217 -2.9350 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -3.1350 -2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -3.1705 -3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -4.2472 -4.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -4.3012 -5.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -3.2814 -5.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -2.2160 -4.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -2.1322 -3.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -0.9799 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -1.3134 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -0.6220 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -1.4265 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 6 18 1 1 6 5 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 2 0 M END
2,119
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0391 0.0912 -0.0195 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 0.0912 -0.0195 Al 0 0 0 0 0 3 0 0 0 0 0 0 3.5057 1.5144 0.0199 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -1.3320 -0.0589 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 M END
2,124
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CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 1.1331 0.0006 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.5192 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -2.0388 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -2.3784 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.8116 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.3488 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 0.2340 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 1.5746 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 2.3290 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 1.7589 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 0.4300 2.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 2.6150 3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 3.5845 3.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 2.2391 4.8606 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 2.7983 6.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 3.9001 6.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 4.3756 7.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 3.7857 8.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 2.7004 8.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 2.2088 7.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 4.2594 10.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 3.9363 10.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 5.0966 10.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -1.9288 3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -2.6480 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -0.2875 -2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 25 1 0 5 24 1 0 6 5 1 0 6 11 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 14 1 0 13 12 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 21 1 0 19 18 1 0 20 19 2 0 21 23 1 0 21 22 2 0 26 2 1 0 M END
2,126
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RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 12.7367 4.7352 3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9578 3.5244 3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8025 2.4092 4.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0075 1.1992 3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8724 0.0809 4.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0175 -1.0691 4.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4307 -2.3307 4.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5704 -3.4842 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0832 -4.1149 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5783 -5.3518 2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1355 -5.9703 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6258 -6.2023 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2325 -7.3879 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7242 -7.6071 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0961 -8.5396 2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8158 -8.1938 3.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1792 -9.1192 4.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6820 -9.4727 4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1572 -10.3299 3.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4962 -11.7051 3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4560 -11.9201 2.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1450 -12.6544 4.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7719 -13.9928 4.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6865 -14.6289 3.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3891 -15.9542 3.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1577 -16.6632 4.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2413 -16.0316 5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5407 -14.7113 5.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9036 -17.9655 5.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 12 1 0 11 10 1 0 13 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 19 18 1 0 20 19 1 0 20 22 1 0 21 20 2 0 22 23 1 0 23 28 2 0 24 25 2 0 24 23 1 0 25 26 1 0 26 29 1 0 26 27 2 0 28 27 1 0 M END
2,127
1.642514
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0.906482
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RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 0.0638 1.2507 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 0.9058 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -0.4933 -0.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8657 -1.5496 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -1.2057 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 0.1967 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7781 0.2232 1.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 1.2796 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 1.1503 3.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 0.9624 4.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 0.9123 5.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.0535 6.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 1.2139 5.8881 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2099 1.2848 4.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 1.4920 4.0350 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5885 1.4382 6.4207 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 0.6171 6.9545 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -0.8144 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 18 1 1 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 17 1 0 13 12 1 0 14 13 2 0 15 14 1 0 M RAD 2 13 2 15 2 M END
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RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 7.3898 0.1578 3.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -1.1996 3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -1.8227 3.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -1.0966 2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 0.2624 2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 0.8847 2.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 1.0507 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.2534 1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.3823 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 1.1221 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 0.4529 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 -0.8704 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -1.6531 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.0102 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -1.7814 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -2.9905 2.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -2.9631 0.9253 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -3.7421 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -4.2068 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -4.8865 -1.7536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -6.3004 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -6.8437 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 -6.5972 -3.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 2.4404 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 3.3403 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 4.7786 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 5.0207 -1.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 4.7856 -3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 3.4797 -3.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.3016 -3.1616 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 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 14 2 0 9 7 1 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 4 1 0 18 17 1 0 19 18 1 0 20 21 1 0 20 19 1 0 22 21 1 0 23 22 1 0 24 10 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 30 1 0 29 28 1 0 M END
2,134
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CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 1.6910 -0.1516 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 0.2341 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 1.5672 0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 1.6804 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 2.8676 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 4.1188 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 5.2382 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 3.9815 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 2.7208 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 2.5510 -0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 3.6321 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 4.9391 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 5.1063 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 3.3970 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 4.0024 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 5.0987 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 5.6512 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 5.1101 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 4.0135 2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 3.4657 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 2.7972 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 1.7401 1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 3.9742 1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 2 0 5 21 1 0 6 7 2 0 6 5 1 0 8 6 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 11 1 0 14 15 1 0 15 20 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 19 2 0 21 23 1 0 21 22 2 0 M END
2,137
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NCCCNCCSP(=O)(O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 3.6331 2.0305 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 3.1462 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 3.1328 -1.8632 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 0.6360 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.4465 0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 -0.6572 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -1.8386 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -1.5715 3.6318 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -1.6363 3.5024 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -1.7989 4.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -0.3878 2.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 -2.8709 2.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 9 1 0 M END
2,141
3.345801
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CN1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccccc1)c1ccccc1N)C2
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 6.3162 -2.8350 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.4487 1.9461 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -3.5980 1.7757 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6770 -4.0597 3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -2.7677 4.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -1.6946 3.0219 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0762 -0.9616 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -1.9169 1.6732 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8130 -3.0881 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -2.4767 2.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -1.6605 2.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9911 -1.7283 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -2.9537 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -3.0344 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -1.8892 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -0.6665 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -0.5900 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -2.1160 4.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -3.3239 4.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -3.7269 6.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -2.9039 6.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.7032 6.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -1.2954 4.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -0.0537 4.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 2 1 0 3 4 1 1 4 5 1 0 6 5 1 1 7 6 1 0 8 7 1 0 8 10 1 1 9 8 1 0 9 3 1 0 11 10 1 6 11 18 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 22 21 1 0 23 22 2 0 24 23 1 0 M END
2,143
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CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.5686 0.2116 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -0.0855 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -1.3571 -0.7679 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1530 -1.4774 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -1.7202 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -2.8752 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -3.5279 2.6882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -3.1478 0.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -2.5489 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -2.9559 -0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 -1.3196 -2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.1185 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -0.0734 -4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -1.2462 -5.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -2.4568 -4.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -2.4872 -3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -1.2174 -6.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 11 1 0 3 4 1 0 3 9 1 0 3 2 1 1 4 5 1 0 5 6 1 0 6 7 2 0 8 6 1 0 9 8 1 0 10 9 2 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 11 1 0 17 14 1 0 M END
2,145
0.355972
2.620565
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4.761992
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1,613
N[C@]12CCCC[C@H]1Cc1ccccc12
RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 1.7278 -0.8253 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 0.2551 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -0.1229 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -0.3230 -1.0984 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1948 -1.2946 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1546 -1.0280 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -2.7111 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 -2.4820 -1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -3.4070 -2.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -2.9562 -3.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -1.5947 -4.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -0.6674 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 -1.1172 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 0.9395 -0.7773 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 4 1 0 3 2 1 0 4 14 1 1 4 5 1 0 5 6 1 1 7 5 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 13 4 1 0 M END
2,147
-1.505837
0.358774
0.132882
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0.14422
6.274945
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1,614
Nc1ccc(C(=O)NCC(=O)O)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7525 1.3663 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 1.5804 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 0.4972 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -0.8040 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -1.0071 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 0.0723 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -0.0734 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 0.8375 -0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -1.2484 -1.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -1.5380 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -0.8118 -2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 -1.4099 -2.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 0.5255 -2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 0.7004 -0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 14 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 2 0 9 10 1 0 9 7 1 0 11 13 1 0 11 10 1 0 12 11 2 0 M END
2,148
8.371085
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1.355194
-6.100793
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4.917097
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1,616
NCC(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -3.6932 0.4835 -4.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -0.2195 -6.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 -1.1953 -6.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -1.4832 -5.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 -0.7784 -4.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 0.2053 -3.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 1.0246 -2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 2.1025 -2.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 0.5141 -1.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 1.2503 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 2.3966 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 1.8812 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4588 2.8913 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6958 2.3424 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2425 1.2933 -0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8229 0.2194 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7522 -1.0127 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3876 -1.2413 0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5458 -2.0886 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8824 -2.8328 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -2.1353 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -2.2785 -0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 -2.1021 -7.7788 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -2.0283 -8.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3717 -3.3780 -7.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -1.1737 -8.7718 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 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 15 1 0 16 15 1 0 16 17 1 0 17 18 1 0 19 21 1 0 19 18 1 0 20 19 2 0 22 21 1 0 23 25 2 0 23 3 1 0 24 23 2 0 26 23 1 0 M END
2,150
-4.025473
2.111139
3.951053
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5.268124
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1,617
Cc1c(N)c(=O)n(-c2ccccc2)n1C
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.1050 0.0839 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 0.0714 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 1.1040 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 0.5632 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 1.1742 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 -0.8187 -0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 -1.1648 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -2.0410 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -1.7944 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -1.5950 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 -2.5499 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5816 -3.7107 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 -3.9034 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -2.9484 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 2.4807 0.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 15 1 0 4 3 1 0 4 5 2 0 6 7 1 0 6 4 1 0 6 9 1 0 7 2 1 0 8 7 1 0 9 14 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 13 1 0 M END
2,151
-3.597233
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0.193732
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Cn1c(=O)c2[nH]cnc2n(C)c1=O
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 1.0622 0.1141 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 0.1131 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 1.2834 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 1.2730 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.0836 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 0.0364 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.0717 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -1.1103 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -2.1737 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -2.3819 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 2.6067 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 3.3204 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 2.5531 0.0184 N 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 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 7 5 1 0 8 7 1 0 9 8 2 0 10 7 1 0 12 11 1 0 13 12 2 0 M END
2,153
0.259956
3.523627
0.00029
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5.145673
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1,620
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
RDKit 3D 32 34 0 0 1 0 0 0 0 0999 V2000 -0.9189 0.8552 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.6889 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -0.1055 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -0.7423 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -0.5736 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 0.2412 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 0.3839 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -0.3993 -1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 1.4088 -0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 1.5805 -0.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6729 2.3986 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 1.6747 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4416 2.5172 2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 2.2776 3.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 3.6231 2.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 2.2159 -2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 3.2993 -2.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 1.4639 -3.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.2654 0.8032 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 0.1825 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 0.0031 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.6248 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 0.5105 1.1861 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 -0.2573 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -0.8685 3.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 -0.7445 3.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 -1.6562 4.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4490 -1.8002 4.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1550 -1.1661 3.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 -0.4056 2.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4970 -1.3622 3.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3696 -2.2388 5.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 19 1 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 6 1 0 8 7 2 0 10 9 1 0 10 11 1 1 11 12 1 0 12 13 1 0 13 15 1 0 13 14 2 0 16 10 1 0 17 16 2 0 18 16 1 0 19 20 1 0 20 21 1 0 21 26 2 0 22 23 2 0 22 21 1 0 23 24 1 0 24 30 2 0 24 25 1 0 25 27 2 0 26 25 1 0 27 28 1 0 27 32 1 0 29 31 1 0 29 28 2 0 30 29 1 0 M END
2,154
7.134226
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7.77388
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3.866738
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1,621
Nc1nccs1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.0766 0.0161 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 1.2446 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 1.0678 0.0818 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -0.6881 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -1.0756 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -1.5485 0.1921 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 4 3 1 0 4 6 1 0 5 4 2 0 M END
2,155
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2,206
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RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 2.9549 -0.5370 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -0.3466 -0.6444 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8227 -0.6138 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -2.0811 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -3.1209 0.1909 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8845 -2.6627 -0.9062 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2354 -1.3968 -1.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1633 -0.7370 -2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0737 0.4315 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 1.2769 -1.0998 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8936 1.1313 -1.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2760 1.6431 -2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 2.9877 -2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 4.0898 -1.6053 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3369 3.4410 -0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6535 2.8133 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 2.2192 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 4.9825 -2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 5.9585 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 5.0308 -0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -3.7994 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -2.4071 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 -3.5803 0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 -4.3586 0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 24 1 1 5 4 1 0 6 21 1 6 6 22 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 9 1 0 7 8 1 1 10 9 1 6 10 11 1 0 11 12 1 6 11 2 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 18 1 0 14 20 1 1 14 15 1 0 15 17 1 0 16 10 1 0 15 16 1 6 18 19 1 0 22 23 1 0 M END
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.2500 -0.2403 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 0.7720 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 2.0499 1.2916 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9408 1.7960 0.0395 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7757 0.4645 -0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 2.7258 -0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 4.0819 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 4.9466 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 6.2842 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 6.8343 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 6.0066 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 4.6655 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 3.6656 -1.2195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 8.1902 0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 4.3433 -0.2197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 7 1 0 7 8 2 0 8 15 1 0 8 9 1 0 10 9 2 0 10 14 1 0 11 10 1 0 12 7 1 0 12 11 2 0 13 12 1 0 M RAD 2 3 2 4 2 M END
2,216
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RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 7.6442 -4.1120 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 -2.7406 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 -1.9450 1.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5298 -0.9322 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5931 -1.5116 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3188 -1.3532 2.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3671 -1.0683 4.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 -0.5148 5.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7012 -0.2507 6.4187 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 -0.5993 7.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9474 0.0820 8.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9277 -1.0334 8.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 -0.9460 8.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -2.1173 8.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -3.3639 8.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 -3.4523 8.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -2.2828 8.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0434 -2.1305 7.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5971 0.8304 6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 1.8438 5.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3265 2.8827 5.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4609 2.9518 5.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6693 1.9476 6.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7648 0.9008 7.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 18 1 0 10 11 1 0 11 12 1 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 18 17 1 0 19 9 1 0 19 24 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END
2,218
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RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 4.4098 2.3903 2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.4763 1.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8600 2.0505 2.0459 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6861 2.4770 3.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2782 2.9827 3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 1.8366 3.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 2.0473 3.9966 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 2.6842 5.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 2.8466 2.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 0.5200 3.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 1.4290 4.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 3.1911 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 1.2924 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 1.8387 1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 4 11 1 1 6 5 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 7 1 0 3 12 1 6 2 13 1 6 14 1 1 0 M END
2,219
2.393617
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RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 6.4186 -0.9237 10.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -0.5837 9.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 0.2916 8.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 0.6359 7.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 1.5014 5.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 2.8833 6.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 3.3917 6.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8908 4.7863 6.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5018 5.6027 5.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7397 6.1043 5.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3667 6.8953 4.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5922 6.2108 4.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 6.7012 4.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0666 5.9996 3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0408 5.6715 4.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2763 6.1668 4.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2337 5.8650 5.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6200 7.1218 6.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6191 6.8105 7.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9836 8.0415 8.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0761 8.5690 8.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9172 8.4888 9.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1039 9.6828 10.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9469 10.9252 9.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0752 9.5926 11.3672 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 5 6 1 0 5 4 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 8 1 0 11 10 1 0 12 13 2 0 12 11 1 0 14 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 25 1 0 24 23 1 0 M END
2,221
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RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 6.3047 1.0022 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1408 1.7957 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 1.5929 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 2.3819 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 2.2427 -3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 0.8413 -3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2805 0.4343 -5.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4612 -0.9783 -5.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3559 -1.0662 -6.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4735 -1.7909 -6.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3484 -1.9014 -8.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7736 -1.4688 -7.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4036 -0.4867 -8.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8334 -0.0788 -8.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0356 1.3410 -7.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0779 2.1488 -7.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2551 3.5560 -6.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6894 4.0947 -6.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7655 5.5184 -6.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1711 6.0705 -6.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1787 5.4617 -6.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2792 7.5521 -5.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5688 7.7468 -4.5436 F 0 0 0 0 0 0 0 0 0 0 0 0 18.5416 7.9173 -5.4567 F 0 0 0 0 0 0 0 0 0 0 0 0 16.7572 8.3567 -6.6304 F 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 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 12 1 0 11 10 1 0 13 14 1 0 13 12 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 17 1 0 18 19 1 0 19 20 1 0 20 22 1 0 21 20 2 0 22 24 1 0 22 23 1 0 25 22 1 0 M END
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2,225
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RDKit 3D 25 28 0 0 0 0 0 0 0 0999 V2000 1.7872 -0.7374 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -0.0375 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -0.7523 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -2.1346 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -2.7579 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -2.0329 -3.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -0.6215 -3.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 0.2109 -4.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 1.6512 -4.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 2.1947 -3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 1.4343 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 0.0229 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 3.5786 -3.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 4.0509 -4.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 4.1481 -2.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 2.4532 -5.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 1.8737 -6.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 0.4927 -6.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -0.3065 -5.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 -1.6253 -6.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 -1.6296 -7.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -0.2705 -7.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 3.9276 -5.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 4.3944 -4.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 4.7024 -6.4351 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 4 1 0 6 5 2 0 7 6 1 0 7 12 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 13 1 0 10 11 2 0 12 11 1 0 12 3 1 0 13 15 1 0 14 13 2 0 16 23 1 0 16 9 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 8 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 18 1 0 23 24 2 0 25 23 1 0 M CHG 2 13 1 15 -1 M END
2,236
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8433 0.2770 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -0.1235 0.1142 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6164 -1.4964 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.4222 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 -0.3528 2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 0.9818 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 2.1103 2.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 3.4883 2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 3.5788 0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9784 2.3520 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 0.9571 0.5289 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7417 0.5480 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 3.8300 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 3.7820 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 4.2161 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 2 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 6 11 6 1 0 9 13 1 1 13 14 2 0 15 13 1 0 M END
2,237
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.9709 0.4223 2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.7160 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 1.0745 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 1.9082 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -0.4981 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -0.7546 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 -2.1522 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 -2.8665 -1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -2.5637 0.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -1.5836 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 0.0739 -2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 0.2794 -2.0859 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5544 1.0858 -3.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 2.2959 -3.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 0.3063 -4.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 0.9753 -0.9632 N 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 2 1 0 5 10 1 0 6 7 1 0 6 5 2 0 7 9 1 0 8 7 2 0 9 10 1 0 11 6 1 0 12 11 1 0 12 16 1 1 13 12 1 0 14 13 2 0 15 13 1 0 M END
2,253
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RDKit 3D 34 36 0 0 1 0 0 0 0 0999 V2000 1.0113 -1.1278 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 0.1153 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 1.1099 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 0.8382 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.4204 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 -1.4316 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -2.7487 0.2842 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0738 -3.9349 0.2475 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3190 -4.0120 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 -5.1767 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -6.4491 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -7.5064 0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -6.3433 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -5.1673 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -7.4897 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -7.5658 -0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -8.4161 -1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -9.4852 -2.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -2.7416 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 -1.7810 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3699 -1.7581 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -2.7233 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 -3.6729 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 -3.6808 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 -2.7685 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -0.7509 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 -0.7083 -1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 0.1378 -1.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 1.0884 -2.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 1.8589 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.8973 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 1.4918 2.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 2.4181 3.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 2.3254 0.6325 O 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 34 1 0 3 4 2 0 4 30 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 9 1 0 10 9 2 0 11 12 2 0 11 10 1 0 13 14 2 0 13 11 1 0 14 8 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 7 1 0 19 24 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 22 1 0 26 21 1 0 27 26 2 0 28 26 1 0 29 28 1 0 30 31 2 0 30 32 1 0 32 33 1 0 M RAD 2 7 2 8 2 M END
2,258
0.442205
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O=C(O)C1=C[C]([C](c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 -1.6339 -0.2422 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.0811 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 1.4949 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 0.5792 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -0.7513 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -1.1955 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -2.6071 -0.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4383 -3.6663 -0.0718 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8756 -3.5029 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -4.5563 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -5.9347 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -6.8561 0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -6.0886 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -5.0100 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -7.3785 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -7.4689 -1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -8.4514 -0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -2.8223 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -2.0707 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -2.2511 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -3.1931 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -3.9492 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -3.7703 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 -3.3901 -1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4636 -1.4975 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6809 -1.5157 -3.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 -0.7574 -3.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.9023 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 0.0537 -2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 2.1638 -1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 2.8000 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 31 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 8 7 1 0 8 9 1 0 9 10 2 0 11 12 2 0 11 10 1 0 13 11 1 0 14 13 2 0 14 8 1 0 15 17 1 0 15 13 1 0 16 15 2 0 18 7 1 0 18 23 1 0 19 18 2 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 21 1 0 25 20 1 0 26 25 2 0 27 25 1 0 28 30 1 0 28 4 1 0 29 28 2 0 M RAD 2 7 2 8 2 M END
2,259
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7.251442
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RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 0.1324 1.7715 2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 1.7837 2.7706 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 1.3220 3.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 0.8996 4.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 1.4098 4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 1.2043 2.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 2.0247 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 2.3335 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 3.1456 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 3.6211 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 3.3096 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 2.5022 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 2.2460 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9494 2.8352 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 1.3382 1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 1.0206 1.8741 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4016 -0.4887 2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -0.6691 3.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6305 -0.0064 2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4422 1.5339 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9418 1.8533 2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 1.4467 4.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8220 -0.0661 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 4.6407 -1.4658 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 8 2 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 13 12 1 0 13 15 1 0 14 13 2 0 16 15 1 1 16 17 1 0 16 21 1 0 18 17 1 0 18 23 1 0 19 18 1 0 20 21 1 0 20 19 1 0 21 22 1 0 22 23 1 0 24 10 1 0 M END
2,264
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2.196342
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Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 1.9491 0.8573 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 0.4696 0.4277 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 1.3191 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 0.6945 -0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -0.6161 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -0.8124 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 -2.2115 0.3124 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -2.5261 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -2.2138 2.9033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -2.5213 4.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -3.1045 4.8247 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -3.4062 4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -3.1328 2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -3.5867 2.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 -4.0840 3.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -4.0071 4.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -1.6090 -0.9081 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -2.8013 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -1.2304 -1.6182 O 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 3 2 0 5 6 2 0 6 7 1 0 6 2 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 16 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 5 1 0 19 17 2 0 M CHG 2 17 1 18 -1 M END
2,265
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3.556264
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4.304841
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