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
1,364
CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 10.3259 -0.9776 3.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6968 0.2431 2.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1392 0.3414 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 0.4349 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5144 0.8418 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 2.0345 2.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4655 2.9612 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 2.8533 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4535 4.1947 2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 5.1405 2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3602 6.3508 3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1675 6.6226 4.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 5.6925 4.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 4.4425 3.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2093 3.5131 4.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9778 3.7426 5.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9408 4.9415 6.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0299 5.9509 5.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 7.1416 6.4689 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8014 5.0634 7.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6741 4.0575 7.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7382 2.8706 6.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9123 2.7325 5.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9575 1.6067 5.0729 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 5 6 1 0 7 6 1 0 7 9 1 0 8 7 2 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 18 1 0 14 15 1 0 14 13 1 0 15 16 2 0 16 23 1 0 16 17 1 0 17 20 1 0 18 17 2 0 18 19 1 0 20 21 2 0 22 21 1 0 23 22 2 0 24 23 1 0 M END
1,818
3.461738
4.158044
4.491937
-5.483094
-2.051738
3.431356
-29,699.902803
1,365
O=P(O)(O)OCCCc1c[nH]c2ccc(F)cc12
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3007 1.4977 -3.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 2.0942 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 1.3009 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 -0.0763 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -0.6620 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 0.1405 -3.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -0.3993 -4.9769 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.5719 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 0.4943 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 1.6181 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -1.9713 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -3.0169 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -2.7602 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -3.8031 0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -3.8001 1.4808 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -3.4556 2.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -5.2584 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -2.8473 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 10 1 0 4 3 2 0 4 8 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 11 1 0 8 9 2 0 10 9 1 0 12 11 1 0 12 13 1 0 14 13 1 0 14 15 1 0 15 16 2 0 17 15 1 0 18 15 1 0 M END
1,819
-1.647989
1.25118
-0.226754
-5.659968
-0.500689
5.159279
-33,304.558837
1,366
O=C(O)c1cc2cc(F)ccc2[nH]1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.1009 -0.7373 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -1.4058 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -0.6337 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.7917 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 1.4526 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 0.6697 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 1.2670 0.0713 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 1.2381 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 0.1108 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -1.0101 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -0.1015 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 -1.2087 -0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.0007 -0.5009 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 8 4 1 0 9 8 2 0 9 10 1 0 10 3 1 0 11 12 2 0 11 9 1 0 13 11 1 0 M END
1,820
1.626429
0.849356
0.0294
-6.206917
-1.654452
4.552465
-17,731.433448
1,369
CCCCC[C@H](O)CCCC([O])=O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 6.1195 -0.1938 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 0.9576 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 1.0016 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 2.1851 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 2.2605 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 3.6378 -3.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6682 4.6866 -2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 6.1355 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 6.4684 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 6.3607 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 7.4371 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 5.1873 0.1468 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2487 3.4847 -4.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 6 13 1 6 M RAD 1 12 2 M END
1,824
-2.312281
-7.789797
-3.750595
-0.647631
4.99601
5.643641
-16,822.851116
1,370
CCCCC[C@H](O)CCCC(=O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 0.9257 -5.5327 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -5.2443 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 -5.3193 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -5.0880 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -3.6538 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 -3.4311 -0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8345 -1.9597 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -1.7085 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7230 -0.2388 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2096 -0.0004 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0070 -0.8596 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6186 1.2949 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 -4.2777 0.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 7 1 0 6 5 1 0 6 13 1 1 8 9 1 0 8 7 1 0 10 12 1 0 10 9 1 0 11 10 2 0 M END
1,825
-2.890773
2.214969
-0.094075
-7.189248
0.225854
7.415102
-16,838.15693
1,371
O=C(O)Cc1c[nH]c2ccc(O)cc12
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.2308 0.8771 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 1.5799 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 0.8463 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.5712 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -1.2683 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -0.5368 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 -1.1258 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 -0.9923 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 0.1600 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 1.2630 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -2.4057 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -3.2382 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -4.4309 -1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -2.5467 -2.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 4 1 0 8 11 1 0 9 10 1 0 9 8 2 0 10 3 1 0 12 13 2 0 12 11 1 0 14 12 1 0 M END
1,826
-1.977562
5.104902
1.662178
-5.66541
-0.590487
5.074923
-18,147.533451
1,373
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1O
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 -1.7294 0.6854 2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 1.0434 3.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.7230 2.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 0.9799 3.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.0633 1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -0.3149 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -0.8927 -0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 0.0100 1.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -0.2919 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6971 -1.4709 1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0881 -1.0932 0.5089 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0822 0.4228 0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7242 0.8458 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0056 1.2760 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6660 1.1800 -1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -1.4489 -0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -1.4912 2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 1.7038 4.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 18 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 8 1 0 6 5 1 0 7 6 2 0 8 1 1 0 9 13 1 0 9 10 1 0 9 8 1 1 10 17 1 1 11 12 1 0 11 10 1 0 13 12 1 0 12 14 1 6 15 14 1 0 11 16 1 6 M END
1,828
-4.37901
0.881195
1.443121
-6.092629
-1.036754
5.055875
-26,836.497795
1,374
CCCCC/C=C/C/C=C/C/C=C/C=C/C(=O)CCCC(=O)O
RDKit 3D 23 22 0 0 0 0 0 0 0 0999 V2000 12.7086 1.8888 8.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6413 1.2038 7.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 2.1097 6.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9877 1.4792 5.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4260 0.2768 4.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2390 0.6226 3.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0304 0.0593 3.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8562 0.3778 2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 0.9050 3.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 1.3880 4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 1.9077 5.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 1.1161 6.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9516 1.6096 7.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6405 0.7971 9.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5594 1.2473 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 0.3403 11.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -0.8530 11.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 0.9677 12.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3340 -0.0556 14.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 0.3818 15.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 0.6626 15.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 1.4758 16.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -0.0830 14.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 2 0 6 5 1 0 8 9 1 0 8 7 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 18 1 0 17 16 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 21 1 0 M END
1,831
4.530389
0.219673
-4.794185
-6.489915
-2.049017
4.440898
-27,369.719718
1,376
COc1ccc2[nH]cc(CCN)c2c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.9521 0.1095 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -1.0283 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -0.8385 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 0.3950 -2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.4435 -3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -0.7548 -4.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 -1.9952 -3.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -2.0243 -2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.4181 -5.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 0.9497 -5.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 1.5234 -4.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 2.9766 -4.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 3.3132 -3.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 4.7239 -2.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 1 0 10 11 2 0 11 12 1 0 11 5 1 0 12 13 1 0 13 14 1 0 M END
1,833
1.824612
0.411977
-1.961968
-5.132067
-0.013606
5.118462
-16,661.788145
1,377
Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)nc1N
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 4.6588 -1.2694 2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -0.4737 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 0.6324 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 1.3503 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 0.9434 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 1.6062 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 -0.1598 -0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 -0.8225 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 -1.8848 0.8915 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 2.5271 -0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5813 3.8420 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 4.8027 0.3233 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2185 3.8128 1.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5328 2.7411 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 4.3221 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 3.2819 2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5372 3.3051 3.1436 P 0 0 0 0 0 0 0 0 0 0 0 0 10.0436 4.4916 3.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 1.9157 3.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3544 3.0004 1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 5.6278 -0.4538 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 7 1 0 5 4 1 0 6 5 2 0 7 8 2 0 8 9 1 0 8 2 1 0 10 11 1 0 10 4 1 1 10 14 1 0 11 12 1 0 12 13 1 0 13 15 1 6 14 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 17 1 0 12 21 1 6 M END
1,834
0.101694
-4.863841
3.074849
-6.043649
-0.81362
5.230028
-38,720.544007
1,378
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)nc1N
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.7437 1.2567 4.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 1.0650 3.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 2.0063 2.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.8432 1.2184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 0.6287 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 0.5094 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 -0.3214 1.5061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -0.1279 2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -1.1138 3.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 2.8321 0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5134 4.2973 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 4.7650 1.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8275 3.5986 1.0698 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1540 2.6945 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 4.0441 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7673 4.6314 -0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 6.0390 0.9429 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 1 0 5 7 1 0 6 5 2 0 7 8 2 0 8 2 1 0 8 9 1 0 10 11 1 0 10 4 1 1 11 12 1 0 13 12 1 0 14 10 1 0 14 13 1 0 13 15 1 6 16 15 1 0 12 17 1 6 M END
1,835
0.426059
-0.253767
6.11609
-6.089908
-0.974168
5.11574
-23,272.197537
1,379
CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 0.3566 -0.0599 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 -0.6349 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -2.1493 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -2.8512 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -2.7131 -2.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -2.0526 -3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -2.6329 -3.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -0.6702 -3.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 0.0786 -2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 1.2478 -2.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -0.3878 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 0.8807 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 1.1351 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 0.1203 2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -1.1419 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -1.3871 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 0.4499 3.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 -0.4819 4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.5713 5.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 -1.4389 6.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -2.2171 5.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -2.1170 4.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -1.2466 3.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 11 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 9 1 0 9 2 1 0 10 9 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 17 1 0 15 14 1 0 16 15 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 20 2 0 22 21 1 0 23 18 1 0 23 22 2 0 M END
1,836
0.874514
-0.651989
1.320535
-6.152494
-1.488463
4.664031
-29,025.965646
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Cc1cn([C@]2(C)O[C@@](C)(CO)[C@@](C)(O)[C@]2(C)O)c(=O)nc1N
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RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 1.4806 -0.1198 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -0.0298 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -1.2966 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 1.1405 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 1.0043 1.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 2.0983 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 3.3719 1.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 3.4936 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 2.4526 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 3.0984 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 4.4502 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 4.6890 0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 8 1 0 M END
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RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 -0.9147 0.8599 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 0.8097 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -0.4474 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -1.6258 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -1.5444 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -0.2970 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -0.2138 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -2.6308 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -0.5374 -0.1567 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 2.0770 0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0480 2.3678 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.8756 -2.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 3.2132 0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 10 1 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 8 5 1 0 9 3 1 0 10 13 1 6 11 10 1 0 12 11 1 0 M END
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RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8841 -0.4784 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -0.2043 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 1.0407 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 1.2190 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 0.1928 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 0.3750 -0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -1.0576 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -1.3674 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -2.5367 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 2.3208 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 2.9735 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 3.2814 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 3.8650 -1.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 9 2 0 10 3 1 0 11 10 1 0 12 11 1 0 12 13 1 0 M END
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RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 2.3928 -1.3554 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 0.0523 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.7319 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 2.1161 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 2.8862 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 2.2360 3.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 0.8550 3.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 0.1036 2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 3.2158 4.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 4.4485 3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 4.2954 2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 5.4722 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 6.6623 2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 6.8366 3.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 5.7538 4.2459 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 11 1 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 10 9 1 0 10 15 1 0 11 10 2 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END
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1,869
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RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 -1.1553 -0.1161 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 0.7707 -1.4533 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 0.5681 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -0.4167 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 -1.2592 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -1.1026 -0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -2.2777 1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -2.2436 2.7821 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -1.1196 3.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -3.7048 3.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 -2.4016 3.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -0.3288 1.7278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 0.6682 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 1.2651 0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 2.2733 -0.4615 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5521 3.4860 -1.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2204 4.6959 -0.3514 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7179 4.0614 0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2844 2.8111 0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 4.8242 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 4.1078 2.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 4.5793 3.9503 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 3.7495 5.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 4.6485 3.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 6.1484 4.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 5.2559 -1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 3.4814 -0.7115 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 12 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 10 1 0 8 11 1 0 8 9 2 0 13 12 2 0 14 13 1 0 15 14 1 1 15 19 1 0 16 27 1 1 16 15 1 0 16 17 1 0 17 18 1 0 18 20 1 6 19 18 1 0 20 21 1 0 21 22 1 0 22 25 1 0 22 23 2 0 24 22 1 0 17 26 1 6 M END
1,874
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RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 1.9924 -0.9320 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 -0.6996 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -2.0497 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.8818 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -2.0625 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -0.7526 -1.6936 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1971 0.0842 -0.8249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5556 1.4463 -0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2182 2.2558 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.5410 -2.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8913 0.1079 -2.9687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0909 -0.4911 -4.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -1.4454 -4.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 0.2961 -5.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 1.8143 -5.2223 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4514 2.3028 -3.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 2.0514 -5.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 2.6072 -6.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 3.2312 -7.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 1.5867 -2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 2.2284 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -1.1465 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 0.0506 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 22 1 1 6 7 1 0 7 8 1 0 7 2 1 1 8 21 1 1 9 8 1 0 10 20 1 1 10 9 1 0 11 10 1 0 11 6 1 0 12 13 2 0 11 12 1 6 14 15 1 0 14 12 1 0 15 18 1 0 15 16 1 0 16 10 1 0 15 17 1 6 19 18 2 0 M END
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RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 9.6635 -0.7629 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 -0.8537 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2135 -0.1137 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 1.4112 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 2.1962 2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 2.1126 3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 3.0479 4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 2.7603 5.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 3.5090 4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5470 3.3127 5.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 1.8936 5.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3032 1.6580 6.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8645 2.5508 7.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0783 2.3763 8.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2419 3.1973 7.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7342 2.9718 9.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5373 0.9318 8.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7869 -0.0992 9.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3013 -1.5002 9.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3101 -1.9333 10.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3097 -1.1362 11.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7555 -1.3669 11.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4516 -0.5528 10.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2497 -2.6141 11.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 17 1 0 14 16 1 0 15 14 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 22 24 1 0 22 21 1 0 23 22 2 0 M END
1,877
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Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O
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1,882
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1,883
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1,884
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CCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)O)OO
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CCCCC/C=C/C[C@@H]1O[C@@H]1CCCCCCCC(=O)O
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1,934
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RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.7240 -0.6568 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 0.6947 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 1.4545 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 0.6320 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 1.3308 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 0.6518 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.4055 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 0.7830 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -0.6260 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -1.3845 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 -0.7713 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -1.4968 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -0.7902 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 -1.5317 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -2.8794 -0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 2 0 4 3 1 0 6 5 1 0 6 7 2 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 14 13 1 0 14 1 1 0 15 12 1 0 M END
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CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CN)OC(C(=O)O)=C[C@@H]1O
RDKit 3D 20 20 0 0 1 0 0 0 0 0999 V2000 1.2124 -4.0366 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -2.8307 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -1.9683 1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -2.7609 0.4026 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -1.6910 1.0030 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3574 -1.9548 2.4981 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4657 -2.9651 2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 -3.2574 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -2.6896 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -1.5108 0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1317 -0.2615 0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4028 -0.0207 -0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1648 0.0115 -1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 0.7045 -2.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8735 1.2552 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 0.8414 0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3721 -4.2701 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6237 -4.9033 2.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0741 -4.4243 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -2.4451 3.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 6 5 6 1 0 6 7 1 0 6 20 1 1 8 17 1 0 8 7 2 0 9 8 1 0 10 9 1 1 10 11 1 0 10 5 1 0 12 15 1 1 12 11 1 0 13 12 1 0 14 13 1 0 11 16 1 6 17 18 2 0 19 17 1 0 M END
1,936
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CN(C)CCNC(=O)c1cccc2nc3cccc(Br)c3nc12
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1,937
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O=c1nc[nH]c2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12
RDKit 3D 19 21 0 0 1 0 0 0 0 0999 V2000 -0.6531 -0.6705 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -1.3687 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 -0.5891 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 0.5297 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.4598 -0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 1.5477 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 2.5322 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.3002 3.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 0.2449 3.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -0.7296 2.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -2.6626 -0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1759 -3.9182 -0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1349 -5.0109 0.1878 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7169 -4.3330 1.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8071 -2.9216 1.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -4.7891 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 -4.5152 0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -5.2613 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -3.9275 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 3 10 1 0 4 3 2 0 4 6 1 0 5 4 1 0 6 8 1 0 7 6 2 0 8 9 2 0 10 9 1 0 11 2 1 1 11 15 1 0 12 11 1 0 12 13 1 0 12 19 1 1 13 14 1 0 14 16 1 6 15 14 1 0 17 16 1 0 13 18 1 6 M END
1,938
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1,468
CC(C)=CCC/C(C)=C\CC/C(C)=C\CONC(=O)CP(=O)(O)O
RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 1.4999 0.2974 -1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -0.9381 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -1.8043 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -1.7721 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -3.0001 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -4.3360 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -5.3091 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 -5.3182 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -5.4847 -2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -5.4779 -4.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -6.5787 -4.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -7.9938 -4.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -8.8893 -5.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -9.0954 -6.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -10.1624 -6.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -10.7380 -5.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -10.4798 -8.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -10.6222 -9.2023 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -9.5510 -9.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -10.7453 -10.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 -12.1049 -8.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 -4.1114 -4.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -4.5455 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -1.1440 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 0 5 6 1 0 6 23 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 2 0 13 12 1 0 14 13 1 0 15 14 1 0 15 16 2 0 17 15 1 0 18 19 2 0 18 21 1 0 18 17 1 0 20 18 1 0 22 10 1 0 24 2 1 0 M END
1,943
-0.799807
1.833319
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0.223133
6.274945
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1,469
Cc1ccccc1CC(=O)Nc1cc(C)c(S(=O)(=O)NCC(=O)O)c(C)c1
RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 1.5865 -7.4891 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -6.7669 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 -6.3185 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -5.6504 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -5.4220 3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -5.8660 3.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -6.5344 2.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -6.9774 2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -6.1255 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -6.6013 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -4.8014 1.7077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 -3.7567 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -3.9067 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -2.8283 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -1.5659 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -1.3901 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -2.5026 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -0.1027 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 -0.1918 -0.5885 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 0.9851 -0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -0.6570 -1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 0.1640 0.6726 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2022 0.5598 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 0.0656 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3957 0.4712 1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8327 -0.8763 2.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -3.1136 -0.2277 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 8 1 0 7 6 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 12 1 0 18 16 1 0 19 15 1 0 19 22 1 0 20 19 2 0 21 19 2 0 23 22 1 0 23 24 1 0 24 26 1 0 25 24 2 0 27 14 1 0 M END
1,944
8.719147
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2.552429
-6.631415
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5.208259
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1,470
CN(C)CCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
RDKit 3D 44 49 0 0 0 0 0 0 0 0999 V2000 11.8630 3.6589 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0767 3.1760 2.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9478 2.6052 3.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1909 4.1925 3.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 4.4456 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 5.5214 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2822 4.9744 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2657 5.7689 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9041 7.1213 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 7.8340 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2978 7.2276 -3.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6639 5.8669 -3.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6488 5.1496 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3241 7.9415 -4.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7545 7.4288 -5.7498 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5982 8.4287 -6.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 9.5896 -6.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8914 9.2499 -4.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7851 10.7551 -6.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0820 10.7621 -8.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6360 9.6002 -8.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8967 8.4423 -8.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8142 11.9718 -8.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6573 12.7335 -8.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 13.8619 -9.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3719 14.2611 -10.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 13.4947 -10.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 12.3693 -10.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9252 15.4063 -11.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 15.7096 -10.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 14.8039 -9.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 16.8634 -10.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 17.7945 -11.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 18.9109 -12.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 19.1251 -11.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 18.1974 -10.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 17.0865 -10.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 20.1856 -11.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 21.1918 -12.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 20.7986 -14.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 21.9553 -15.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 21.7355 -16.7158 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 20.7117 -17.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 21.5772 -17.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 11 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 14 1 0 19 17 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 16 1 0 23 24 2 0 23 20 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 28 2 0 28 23 1 0 29 30 2 0 29 26 1 0 30 31 1 0 31 25 1 0 32 30 1 0 32 37 1 0 33 32 2 0 34 33 1 0 34 35 2 0 35 36 1 0 36 37 2 0 38 35 1 0 39 38 1 0 40 39 1 0 41 40 1 0 42 41 1 0 43 42 1 0 44 42 1 0 M END
1,946
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1,471
Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O
RDKit 3D 22 22 0 0 1 0 0 0 0 0999 V2000 0.1228 1.6235 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 1.8401 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 3.0229 0.7163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 3.2272 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 2.2829 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 1.0362 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 0.8232 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.3974 -0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -0.0828 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -0.9432 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -2.1134 -0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2737 -1.8694 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 -1.5183 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 -3.1610 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 -3.9763 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -3.0766 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 2.6386 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 1.6693 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0479 2.1124 0.7011 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 3.4899 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9098 1.7889 2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0021 0.9850 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 6 1 0 9 10 1 0 11 10 1 0 11 14 1 0 11 12 1 1 12 13 1 0 14 15 2 0 14 16 1 0 17 5 1 0 17 18 1 0 18 19 1 0 19 21 1 0 20 19 2 0 22 19 1 0 M END
1,947
-3.969825
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5.507584
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O=C(O)CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1
RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 0.7894 1.6290 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 1.4515 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 0.3536 -0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -0.9105 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -0.7556 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 0.3425 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -0.1167 2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -1.2321 2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -1.6848 4.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -1.0269 5.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 0.0881 4.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 0.5382 3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.3226 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -0.6307 -2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 -0.6494 -2.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 0.2960 -2.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 1.2440 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 1.2521 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 0.2879 -3.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 -1.1025 -3.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 1.2126 -2.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 1.0356 -4.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2102 0.2611 -6.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 0.2016 -6.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -0.2627 -8.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.6774 -6.2883 O 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 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 18 1 0 13 3 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 21 2 0 19 16 1 0 20 19 2 0 22 19 1 0 23 22 1 0 24 26 1 0 24 23 1 0 25 24 2 0 M END
1,948
4.658705
2.196988
5.570486
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4.976962
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RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 3.5778 2.4968 -3.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.7421 -2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 2.0060 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 1.0188 -1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 0.7763 -2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 1.5116 -3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 0.2297 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -1.0471 -0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -2.1174 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 -2.0959 -0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -3.2354 -0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -4.5435 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -5.3499 0.7230 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 -6.6669 0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -4.2343 1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -5.2928 1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 12 13 1 0 13 16 1 0 13 15 1 0 14 13 2 0 M END
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RDKit 3D 26 27 0 0 1 0 0 0 0 0999 V2000 2.2424 -8.1489 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -7.0361 -2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -5.8288 -2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -5.7228 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -6.8437 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 -8.0516 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -4.4297 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -4.3852 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 -3.8960 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 -3.4169 -1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -4.0530 0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -3.3085 0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6189 -1.9525 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 -0.8003 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 0.4535 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 0.5896 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.5630 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0644 -1.8200 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 1.9429 2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9907 2.9125 2.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8144 2.1044 3.5937 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8849 -4.4723 0.3343 P 0 0 0 0 0 0 0 0 0 0 0 0 9.2141 -4.8166 1.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 -5.6973 -0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0845 -3.8084 -0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 2.6096 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 6 5 1 0 7 8 1 0 9 11 1 0 9 8 1 0 10 9 2 0 12 22 1 0 12 11 1 1 12 13 1 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 19 1 0 16 17 2 0 18 17 1 0 19 21 1 0 20 19 2 0 22 23 2 0 24 22 1 0 25 22 1 0 26 20 1 0 M END
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RDKit 3D 24 28 0 0 1 0 0 0 0 0999 V2000 -1.5084 0.6008 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 0.2574 0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9871 1.1535 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 0.9038 1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8352 1.2479 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 0.3553 -1.3265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3209 -1.1232 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -1.4999 0.4180 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5006 -1.2267 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -0.5805 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -2.9797 0.6321 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2893 -3.5254 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 -5.0280 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 -5.7954 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -7.1818 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -7.8209 2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -7.0646 3.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -5.6757 3.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -4.9385 4.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -7.5789 4.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 -5.1053 -0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4401 -3.7758 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -5.1994 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -4.5231 -2.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 6 7 1 0 6 5 1 0 8 7 1 6 8 11 1 0 8 9 1 0 8 10 1 0 11 12 1 1 12 13 1 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 17 20 1 0 18 17 1 0 18 19 1 0 21 22 1 0 21 14 1 0 22 11 1 0 21 23 1 6 24 23 1 0 M END
1,961
1.670298
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0.213291
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0.234018
5.78514
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1,481
c1cncc(OC[C@@H]2CCN2)c1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 0.7228 0.5030 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -0.8850 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -1.1320 0.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 0.3146 0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9115 0.5899 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 2.0070 -0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 2.5141 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 1.7515 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 2.2955 -2.5119 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 3.6255 -2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 4.4706 -2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 3.9084 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 3 1 0 4 5 1 6 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END
1,962
2.312974
0.457588
2.045352
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C[C@@H]1OC(=O)c2c(O)cc(O)cc2/C=C/C[C@@H]2CC(=O)CC[C@H]21
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1,964
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2.971765
-3.630172
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1,484
[H]/N=C(/N)C(C)(C)[N][N]C(C)(C)/C(N)=N\[H]
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 4.4457 -0.8565 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -0.4656 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -0.6807 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -1.2480 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.7502 2.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -2.6283 0.9536 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 0.9832 0.2330 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3171 1.7468 -0.6902 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3357 3.1939 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 3.5885 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 3.3992 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 3.9782 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 3.4771 -2.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 5.3534 -1.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 0.2607 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 2.4586 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 4 1 0 3 2 1 0 4 5 2 0 6 4 1 0 8 9 1 0 8 7 1 0 9 10 1 0 9 11 1 0 12 14 1 0 12 9 1 0 13 16 1 0 13 12 2 0 15 5 1 0 M RAD 2 7 2 8 2 M END
1,969
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CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@@H](O)[C@@H]1O
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1,970
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CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
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CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
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RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.8931 -0.7579 -3.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -0.5108 -2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 -0.9425 -2.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 0.2992 -1.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.5528 -0.5585 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2200 2.0019 -0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7796 1.8709 1.3437 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2618 2.1700 1.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3075 3.0062 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 3.7186 -0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 2.8100 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 2.9049 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 2.5193 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 1.5725 2.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5461 3.4424 3.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 0.5380 1.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 -0.2426 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -1.3648 0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 5 4 1 6 5 6 1 0 5 17 1 0 6 7 1 0 7 16 1 6 8 7 1 0 8 12 1 1 9 8 1 0 10 9 2 0 11 9 1 0 6 11 1 6 12 13 1 0 13 15 1 0 14 13 2 0 17 18 2 0 17 16 1 0 M END
1,980
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CO[P@](=O)(NC(C)=O)SC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.1209 -0.2993 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 0.1342 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -0.2492 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 0.9972 -1.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 1.6157 -1.0434 P 0 0 1 0 0 0 0 0 0 0 0 0 4.9695 2.4926 -2.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 2.3564 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 1.9361 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 -0.0722 -0.9382 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 0.4843 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 1 0 4 2 1 0 5 6 2 0 5 9 1 0 5 7 1 0 7 8 1 0 10 9 1 0 M END
1,982
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RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 0.7528 -1.6805 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -1.6957 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -2.2768 1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -0.9979 -0.8861 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 -0.7763 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 -1.2927 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 -1.0171 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 -0.2365 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2793 0.2721 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 -0.0011 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 -0.0942 -1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1198 1.0662 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 2.0534 -1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6089 1.0052 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2740 2.1697 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6583 2.2715 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4184 1.1822 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7894 0.0179 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3899 -0.0897 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.2358 -0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 8 1 0 12 14 1 0 12 11 1 0 13 12 2 0 14 19 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END
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CCOCN(C(=O)CCl)c1c(C)cccc1CC
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 0.2293 -0.2429 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -0.3140 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 0.8471 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 2.1078 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 3.2087 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 3.0691 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 1.8347 2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 0.7295 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 -0.5490 2.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -1.3839 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -2.1600 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -3.1009 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5795 -3.9169 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -1.0606 3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -2.1701 4.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -0.1596 4.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 0.4967 6.0978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 1.7045 3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 8 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 2 0 7 18 1 0 8 7 1 0 8 9 1 0 9 14 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END
1,988
0.709718
1.648578
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5.989226
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CC(=O)NO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0109 0.2104 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 0.0865 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 0.6661 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -0.8162 0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -1.0636 2.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 M END
1,990
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1.801665
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CC[C@H](C(=O)NC(=O)NC(C)=O)c1ccccc1
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 2.5096 -0.6708 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.6478 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 1.7198 -1.0776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7530 3.0758 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 3.2659 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 4.4993 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 5.5607 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 5.3816 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 4.1473 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 1.2787 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 0.5563 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 1.7854 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 1.6316 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8940 2.1946 -0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 0.8187 0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2523 0.4551 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 0.8134 1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9727 -0.4463 2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 11 2 0 12 10 1 0 12 13 1 0 13 15 1 0 14 13 2 0 15 16 1 0 16 18 1 0 17 16 2 0 M END
1,999
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1,504
CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.3661 0.1014 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -0.1082 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 0.6549 0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -1.2200 -0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -1.4468 -0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4330 -1.9978 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 -1.7198 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 -2.7377 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2394 -2.4459 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6746 -1.1330 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7380 -0.1111 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3752 -0.4008 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -2.3875 -2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -2.8345 -2.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -2.7073 -2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 1 1 6 7 1 0 7 12 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 5 1 0 14 13 2 0 15 13 1 0 M END
2,000
1.126008
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RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 5.2645 1.2819 3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 1.6149 2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 2.6598 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 0.6426 1.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 0.6702 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1450 -0.4313 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -1.8092 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 -2.3762 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 -3.6505 1.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -3.9464 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 -5.1115 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -5.1261 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -4.0079 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.8509 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -2.8044 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 0.6392 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 0.4311 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 0.9123 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 7 1 0 5 6 1 6 7 8 2 0 8 9 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 7 1 0 15 10 1 0 16 5 1 0 16 18 1 0 17 16 2 0 M END
2,002
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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 5.6636 3.5135 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 2.0782 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 1.5592 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.3971 -0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.0109 -1.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1361 -0.9747 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 -0.8690 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -1.4725 1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.1106 3.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -0.2608 3.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 0.3536 4.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 1.1585 4.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 1.3432 3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 0.7317 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -0.0852 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 -0.2776 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 0.4992 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -1.4844 -1.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 2 0 5 4 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 5 1 0 16 17 2 0 18 16 1 0 M END
2,003
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RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 4.9943 -1.2818 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 0.2282 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 0.8767 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 1.2467 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.0553 0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 1.9840 2.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2682 1.5138 3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 0.1025 4.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -0.1421 4.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.4393 5.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -2.5261 4.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.3040 3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -1.0056 3.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -3.8219 5.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 1.9234 2.5229 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 2.9476 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 4.0257 1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7543 2.6364 2.1967 C 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 6 1 0 5 4 2 0 6 15 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 11 14 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 16 18 1 0 16 15 1 0 17 16 2 0 M END
2,004
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1,508
CC(=O)NCCCCCC(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 5.1410 -3.0526 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 -1.7282 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6618 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -0.6146 -0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 0.7353 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 1.2795 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 1.3993 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 1.9743 -3.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0965 2.0753 -3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7461 0.7138 -4.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4004 0.1711 -3.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4799 0.1141 -5.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 12 10 1 0 M END
2,005
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2,013
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RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.6748 -0.6753 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 0.7300 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.4043 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 0.6771 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -0.7350 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4891 -1.3912 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -1.5200 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -2.7523 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -0.7266 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.3746 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -0.6509 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 0.7541 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 1.4204 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 0.6852 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.3357 0.0314 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 5 7 1 0 7 8 2 0 9 10 2 0 9 7 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 15 14 1 0 15 4 1 0 M END
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RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1076 -0.2726 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -0.4446 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -0.4092 -2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -0.6435 0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -0.8357 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 -0.8670 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -1.0605 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.2294 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 -1.1984 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 -1.0030 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7227 -1.4692 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1306 -2.9418 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0921 -3.2719 2.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3703 -3.8631 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 11 1 0 8 9 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 12 1 0 M END
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RDKit 3D 27 27 0 0 1 0 0 0 0 0999 V2000 3.1211 -5.1725 -2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -5.2086 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -3.9193 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -3.9415 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 -2.6327 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 -2.5730 1.9966 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3078 -1.1480 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5083 -1.0085 3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3425 -1.8802 3.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5097 0.1841 4.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 0.5756 4.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -3.5319 3.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 -3.2572 4.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -4.6956 3.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 -5.5592 4.2821 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5064 -7.0296 4.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 -7.9111 5.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -7.1456 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4002 -5.4441 4.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2088 -5.9564 3.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8091 -4.7492 5.7064 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 -4.4443 5.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3516 -3.4896 7.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9981 -2.7618 6.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9807 -3.8380 6.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3279 -4.5919 7.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2581 -5.2912 8.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 6 12 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 2 0 14 12 1 0 15 14 1 6 15 19 1 0 16 15 1 0 16 17 1 0 18 16 1 0 19 21 1 0 20 19 2 0 21 22 1 0 21 25 1 0 22 23 1 0 24 23 1 0 25 24 1 0 25 26 1 1 26 27 1 0 M END
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CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@H]3O[C@H]2[C@H]1O
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2,035
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COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.1059 -0.4200 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 0.2750 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 0.8798 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 2.2008 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 2.9105 -2.0764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1036 1.9718 -3.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4357 0.5793 -2.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 0.0876 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -1.6811 -1.0439 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 1.9282 -4.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 1.3640 -3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.9017 -3.6131 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 2.5120 -3.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 4.0549 -2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 3.3132 0.0905 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 4 15 1 0 5 4 1 0 6 10 1 0 6 7 1 0 6 5 1 0 7 8 2 0 8 9 1 0 8 3 1 0 10 11 1 0 11 12 3 0 6 13 1 6 5 14 1 6 M END
2,036
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2,040
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2,041
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2,042
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2,044
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1,532
N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.4488 0.8464 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 1.1843 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 2.0611 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 2.5898 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 2.2490 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 1.3647 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 0.9448 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 1.2540 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 2.0738 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 2.7040 2.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 0.7023 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 0.3145 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 -0.2656 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9467 -0.7274 -1.7294 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 0.5170 -2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 0.6683 -3.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.5902 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 2.4365 -0.1191 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 18 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 3 0 11 8 1 0 11 17 1 0 12 11 2 0 13 12 1 0 14 13 3 0 15 12 1 0 16 15 3 0 M END
2,045
6.280694
-0.309585
2.560984
-6.340253
-2.876243
3.464009
-21,615.533364
1,533
N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7007 -0.0923 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.1386 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 1.2706 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 0.1474 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -1.0957 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -1.2377 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -2.5897 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.0703 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 -2.2910 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -1.6820 -2.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -4.4737 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -5.6108 -0.9076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 0.1820 1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 2.5910 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 3.5388 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 2.7049 0.5279 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 14 16 1 0 15 14 2 0 M CHG 2 14 1 16 -1 M END
2,046
2.356261
0.462465
1.265977
-7.458641
-3.858574
3.600066
-21,057.509803
1,534
Cc1cc2ncc(-c3ccccc3)nc2cc1C
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 0.8802 0.0098 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 0.0721 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 1.2912 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 1.3778 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 2.5969 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3264 2.5951 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 1.3995 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 0.2100 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 0.1783 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -1.0672 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.1392 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -2.4805 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 1.4477 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3566 0.3400 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7359 0.3644 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 1.4919 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5783 2.5935 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1969 2.5732 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 13 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 17 1 0 M END
2,048
-0.624354
-0.973738
-0.087705
-6.084466
-1.817721
4.266745
-19,800.705269