Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
3,720
CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 3.7362 0.3784 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -0.2511 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 0.5651 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 1.1324 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 1.7558 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 3.0128 -3.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 3.5959 -4.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 2.9239 -5.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 1.6651 -5.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 1.0881 -4.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.1509 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 1.7153 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 1.7589 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 1.2272 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 0.6670 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 0.6407 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 1.2128 -0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 1.7636 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 1.6127 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 2.1843 1.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9732 2.5322 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 1.3210 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 0.7061 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 1.9769 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8484 2.1197 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9932 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 -0.2766 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 -0.4172 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 11 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 11 12 2 0 12 13 1 0 14 17 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 22 1 0 21 20 1 0 23 3 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END
5,376
-1.077173
-0.011329
1.21874
-5.292614
-0.726544
4.56607
-30,971.424901
3,721
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 3.2282 0.5878 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 0.8365 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -0.3417 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -1.0287 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -2.0595 -2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -1.8405 -3.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -2.7969 -4.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -4.0167 -4.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -4.2499 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -3.2744 -2.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 -4.8891 -5.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 -6.1908 -5.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -6.1779 -6.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -7.5266 -6.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -8.0580 -5.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -7.5894 -7.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.7781 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 -0.4037 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -0.1891 -2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -0.3613 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -0.7483 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -0.9574 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 0.1899 -3.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -0.6915 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 0.2773 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -0.0445 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 -1.3400 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 -2.3102 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -1.9891 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 17 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 15 1 0 16 14 1 0 17 22 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 2 0 22 21 1 0 23 19 1 0 24 3 1 0 24 29 1 0 25 24 2 0 26 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END
5,377
-0.207845
-1.006716
-0.797123
-5.246355
-0.751034
4.495321
-33,018.116607
3,722
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
RDKit 3D 28 32 0 0 1 0 0 0 0 0999 V2000 1.1493 4.0812 -4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 5.0672 -3.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 4.4098 -2.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4932 3.8079 -4.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 2.9810 -4.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0162 2.1581 -3.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4560 3.1364 -2.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6109 2.4316 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 2.8426 -0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 1.2020 -2.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.9613 -3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -0.0382 -3.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 0.2539 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 -0.6824 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 -1.6454 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -2.5719 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -3.4292 1.6036 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -3.8537 2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -4.9911 3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 -6.1101 2.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -5.7574 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -4.5929 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1107 -7.4114 2.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -7.6293 4.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -8.9009 4.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -9.9754 3.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -9.6332 2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -8.3768 1.8129 N 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 1 2 1 0 3 2 1 6 3 7 1 0 4 3 1 0 5 4 1 0 5 6 1 0 6 11 1 6 6 7 1 0 7 8 1 6 8 9 2 0 10 13 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 23 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 17 1 0 23 24 2 0 24 25 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 M END
5,378
-1.602363
1.067896
-0.663304
-5.238192
-0.680285
4.557907
-33,794.905444
3,724
CCCCOC(=O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 1.1351 1.0014 -3.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -0.4091 -3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -0.6509 -4.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -2.0594 -3.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -2.3082 -4.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 -1.9539 -4.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0517 -1.4414 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0832 -2.2844 -5.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -2.7822 -6.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2565 -1.9350 -4.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5713 -2.0683 -4.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 -2.6122 -6.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2045 -2.7088 -6.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2405 -2.2781 -5.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9389 -1.7349 -4.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6069 -1.6320 -4.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0053 -1.2719 -3.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3091 -1.3259 -3.8594 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8336 -0.8020 -2.7582 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9518 -0.4380 -1.8331 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7818 -0.7312 -2.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 7 2 0 8 10 1 0 8 6 1 0 9 8 2 0 11 10 1 0 11 16 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 21 1 0 18 17 2 0 18 19 1 0 19 20 1 0 21 20 2 0 M END
5,380
0.530536
0.51052
0.453294
-6.223244
-1.638125
4.585118
-27,315.763164
3,726
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5172 0.5685 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -0.2977 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -1.5980 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 -2.0496 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 -1.1858 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 0.1154 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 1.0438 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 0.8788 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 1.8063 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 1.6768 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0558 0.6302 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 -0.2388 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -0.1065 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 0.4178 -2.8374 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8749 3.0919 1.1778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -2.4006 1.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 -3.5144 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -4.3271 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -5.4653 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -5.7549 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -4.8988 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -3.8016 -0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -7.1790 -2.2187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -3.9145 1.8526 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 16 1 0 3 4 2 0 5 4 1 0 6 7 1 0 6 5 2 0 8 9 2 0 8 7 1 0 9 15 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 11 1 0 17 18 2 0 17 16 1 0 18 24 1 0 19 18 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 17 1 0 23 20 1 0 M END
5,382
-0.322824
-0.411152
-0.390726
-6.402839
-1.36329
5.039549
-73,885.270645
3,729
O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.7004 -1.0099 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -0.1052 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 0.8785 -0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8449 0.3551 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -0.9828 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 1.1830 -1.9616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 2.5040 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 2.8642 -3.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 1.8729 -4.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 2.0915 -5.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.5689 -4.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 0.1464 -2.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.0347 -2.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 4.1546 -4.0298 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 3 6 1 6 7 6 1 0 8 7 2 0 9 11 1 0 9 8 1 0 10 9 2 0 11 12 1 0 12 13 2 0 12 6 1 0 14 8 1 0 M END
5,386
-1.263157
-0.819124
4.658542
-6.528011
-1.224512
5.303499
-20,280.395279
3,730
Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O
RDKit 3D 26 29 0 0 0 0 0 0 0 0999 V2000 5.2905 -2.6142 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 -1.8676 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -0.5983 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.1975 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -1.1624 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 -2.5737 0.5933 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 1.1124 1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.5951 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 1.7855 1.6084 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 1.3568 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 1.7369 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5416 1.3940 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6500 0.6505 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4945 0.2620 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 0.6173 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 0.2590 -0.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 1.0154 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 1.7466 -2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9420 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 1.6148 -1.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 3.0863 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 3.6676 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 3.2086 -2.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 1.7437 -2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 1.1498 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 3.8740 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 7 1 0 6 5 1 0 7 8 2 0 9 7 1 0 10 9 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 3 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 19 20 1 0 20 25 1 0 21 20 1 0 22 23 1 0 22 21 1 0 23 24 1 0 23 26 1 0 24 25 1 0 M END
5,387
0.92351
-2.349875
0.35376
-4.873559
-1.072129
3.80143
-40,950.365877
3,731
CN1C(=O)[C@H](O)N=C(c2ccccc2)c2cc(Cl)ccc21
RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 0.8685 -0.0788 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -0.0818 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 1.1491 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.3694 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 2.6245 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 3.6379 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 3.4362 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 2.1979 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1336 5.1907 -0.1261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 0.3058 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.9199 1.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -1.3007 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9583 -1.3080 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -2.3653 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -2.5627 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 0.6686 3.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 -0.1143 3.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7557 0.1747 4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 1.2449 5.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 2.0223 5.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 1.7390 3.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 2 0 4 10 1 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 6 1 0 10 16 1 0 11 10 2 0 12 13 1 0 12 11 1 0 13 2 1 0 14 13 2 0 12 15 1 1 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 20 19 1 0 21 20 2 0 M END
5,391
-2.40097
3.543266
0.760609
-6.538896
-1.755134
4.783761
-36,400.03608
3,732
CO[PH]([S])(OC)Oc1ccc(Sc2ccc(O[PH]([S])(OC)OC)cc2)cc1
RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 4.5339 5.1449 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 4.1226 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 2.5656 -0.1359 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 1.9491 0.7986 S 0 0 0 0 0 1 0 0 0 0 0 0 2.5926 2.3370 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 2.6442 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 1.8640 -1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 1.7554 -2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 0.5446 -2.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 0.3937 -3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 1.4420 -4.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 2.6500 -4.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 2.8145 -3.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 1.3349 -6.2957 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -0.3095 -6.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -0.7515 -7.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -2.0103 -7.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 -2.8166 -8.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7235 -2.3872 -7.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9190 -1.1364 -7.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 -4.0360 -8.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 -5.4925 -8.0258 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 -6.9099 -9.0549 S 0 0 0 0 0 1 0 0 0 0 0 0 7.9500 -5.6498 -7.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8442 -6.2125 -8.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 -5.1762 -6.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 -6.2062 -5.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 5 1 0 3 4 1 0 6 5 1 0 7 3 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 1 0 16 15 2 0 17 16 1 0 18 19 1 0 18 17 2 0 19 20 2 0 20 15 1 0 21 18 1 0 21 22 1 0 22 24 1 0 22 26 1 0 23 22 1 0 25 24 1 0 26 27 1 0 M RAD 2 4 2 23 2 M END
5,392
-0.503746
2.534326
1.017262
-5.845006
-0.718381
5.126625
-80,286.530814
3,733
Cn1nnc2c(C(N)=O)ncn2c1=O
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.9284 -2.2729 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -1.4856 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -0.3245 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -0.9361 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -2.4649 -0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 -1.9793 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 -3.1949 -0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0955 -2.7529 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -2.6675 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9508 -2.2153 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7217 -1.8367 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 -1.9269 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8572 -2.3871 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -1.5800 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 -2.1200 2.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -3.9392 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 5 2 1 0 6 5 1 0 6 7 1 0 7 8 1 0 7 16 1 1 8 9 2 0 9 10 1 0 10 15 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 12 1 0 M END
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C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 1.7598 -0.7760 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -0.4102 -0.9303 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6296 -1.4717 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -1.4291 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -0.0279 1.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0137 1.0715 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3954 0.9747 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7929 1.9764 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 1.3004 -2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -0.1502 -1.5389 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1852 -0.2929 -0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 2.4586 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 2.5233 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 1.4261 2.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 1.7240 3.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 0.7232 4.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 1.0461 6.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -0.7267 4.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -0.9442 3.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -0.0066 2.2413 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6503 -0.4677 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 20 1 0 6 12 1 1 6 5 1 0 7 6 1 0 7 8 1 6 9 10 1 0 9 8 1 0 10 2 1 0 10 11 1 1 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 16 1 0 19 18 1 0 20 21 1 6 20 14 1 0 20 19 1 0 M END
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CCCCNc1ccc(C(=O)OCCN(C)C)cc1
RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 1.5200 -2.8251 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -2.8533 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -4.1403 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -4.3874 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 -3.3271 1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 -3.3212 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 -2.4228 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -2.3694 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 -3.2093 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 -4.1025 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 -4.1672 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3256 -3.2008 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7315 -3.9137 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1134 -2.2940 0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4840 -2.2062 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3543 -3.1883 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7735 -3.0173 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6259 -3.5324 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1401 -3.6057 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 3 1 0 6 5 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 6 1 0 12 9 1 0 12 14 1 0 13 12 2 0 15 14 1 0 15 16 1 0 17 16 1 0 17 18 1 0 19 17 1 0 M END
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5,416
0
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5,418
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5,420
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CCCCC/C=C/C[C@H](O)/C=C/C=C/CCC(=O)O
RDKit 3D 19 18 0 0 1 0 0 0 0 0999 V2000 6.9946 -1.1530 4.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -1.7088 3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 -0.6388 2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.1264 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 1.0453 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7397 2.1977 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 3.4852 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2153 4.6495 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5776 5.4266 2.5508 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6465 4.6425 3.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 4.0372 4.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 3.2292 5.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5524 3.3730 6.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 2.4998 7.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9724 1.7793 8.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2764 0.6271 7.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8367 -0.3831 7.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9162 0.8001 5.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2899 6.6425 2.7941 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 6 1 0 5 4 1 0 7 6 2 0 7 8 1 0 8 9 1 0 9 19 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 16 17 2 0 16 15 1 0 18 16 1 0 M END
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O=C1C(O)=C(O)C(=O)C(O)=C1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4161 1.3721 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 1.1227 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -0.2468 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -0.4600 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -1.3617 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 -1.1453 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 0.2474 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 0.4566 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -2.1275 -0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -2.6182 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 2.1289 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 2.6088 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 12 1 0 2 1 2 0 3 5 1 0 3 2 1 0 4 3 2 0 5 6 2 0 6 9 1 0 6 7 1 0 7 8 2 0 10 5 1 0 11 2 1 0 M END
5,424
3.439083
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c1ccc2[nH]c(-c3cscn3)nc2c1
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 2.0756 0.7795 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -0.6181 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 -1.3734 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -0.7067 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 0.7011 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 1.4647 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6395 1.0200 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -0.1569 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -1.2099 0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -0.1542 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -1.2558 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2598 -0.7845 0.0897 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 0.8714 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 1.0504 -0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 9 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 7 8 1 0 8 9 2 0 10 8 1 0 10 11 2 0 12 11 1 0 13 12 1 0 14 13 2 0 14 10 1 0 M END
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CS(=O)(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
RDKit 3D 21 21 0 0 1 0 0 0 0 0999 V2000 -1.6574 0.9940 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 1.0949 2.1113 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 1.9220 3.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -0.2734 2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 2.0188 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 3.4067 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 4.1159 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 3.4550 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 2.0634 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 1.3400 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 4.2512 -2.3116 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2080 4.8236 -1.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3135 3.7687 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 4.3877 -1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 6.0163 -2.5061 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 6.2438 -3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 5.5671 -4.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 7.5351 -4.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 8.9718 -3.9145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0317 7.7112 -3.6601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 3.4182 -3.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 2 0 2 3 2 0 5 6 2 0 5 2 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 12 13 1 6 13 14 1 0 15 12 1 0 16 15 1 0 17 16 2 0 18 19 1 0 18 16 1 0 18 20 1 0 11 21 1 6 M END
5,433
0.704987
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O=C1CSC(=O)N1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.8506 -1.0501 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 0.4420 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 0.9323 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 1.1513 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 0.4827 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.0013 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -1.2842 -0.1909 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 2 0 5 4 1 0 7 1 1 0 7 5 1 0 M END
5,437
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[H]/N=C(/N)c1cc2cccnc2s1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.1815 0.7008 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 1.3425 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 0.6010 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -0.7608 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -1.3921 0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.6556 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 -1.5547 0.4200 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.0556 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 0.9708 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 0.0081 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 1.0470 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 -1.1902 -0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 1.8021 0.6020 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 8 7 1 0 9 3 1 0 9 8 2 0 10 8 1 0 10 11 2 0 11 13 1 0 12 10 1 0 M END
5,439
1.786407
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CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 5.2664 -0.9858 2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4651 -2.4031 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9461 -2.6138 0.4294 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2862 -2.3870 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1149 -1.2653 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2184 -1.0591 2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4555 -2.0247 3.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 -3.1169 3.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -3.3214 2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9314 -1.9542 4.3104 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1556 -0.1901 4.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8209 0.3593 5.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1740 1.7088 5.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 2.5063 4.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 1.9722 3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7667 0.6130 3.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0651 0.0617 2.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0153 0.8185 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 1.9026 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9689 2.5622 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 3.6101 -0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3012 4.6649 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 4.1973 -3.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4479 3.0379 -3.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 3.1738 -2.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5983 3.1075 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1935 2.7596 -4.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 9 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 6 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 24 25 1 0 25 26 1 0 26 21 1 0 27 24 1 0 M END
5,440
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O=C(O)c1ccccc1S
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5125 -1.1393 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 -0.1158 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 1.1598 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 1.4614 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 0.4408 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -0.8514 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 0.6743 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 1.4945 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.1155 0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 3.1418 -0.7631 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 M END
5,443
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1819 -0.1212 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 1.0535 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 0.8935 0.3931 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -0.7929 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -1.2818 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 -2.4684 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 2.4519 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 3.2828 0.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 7 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 8 1 0 M END
5,448
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3,769
CN(C)C(=S)SSC(=S)N(C)C
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 3.5736 -0.4689 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 0.1489 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.4325 -2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 1.0268 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 1.3585 -0.8262 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 1.9577 0.7596 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 2.4670 0.2780 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 3.6838 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 3.4828 -2.1024 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 4.6470 -1.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 5.0984 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 5.4865 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 6 1 0 5 4 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 12 10 1 0 M END
5,455
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COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 9.1949 1.0445 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8544 0.4894 1.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 1.1761 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7881 -0.9668 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2028 -1.6230 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 -3.0825 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 -3.6852 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -3.5109 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4087 -4.1420 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -3.9914 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -3.2012 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 -2.5703 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -2.7332 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -3.1175 2.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -2.3354 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0383 -3.8528 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 -5.1943 0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8186 -5.9164 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9759 -5.3581 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0567 -3.9678 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1141 -3.2044 1.3757 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 2 1 0 5 6 1 0 5 4 1 0 6 16 1 0 7 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 11 14 1 0 12 11 1 0 13 8 1 0 13 12 2 0 15 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 20 19 1 0 21 20 2 0 M END
5,457
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RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 3.4491 3.9876 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 2.6922 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 2.3374 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 1.7324 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 1.8964 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 1.5219 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5216 2.4056 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0311 1.5372 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6258 2.0858 -3.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 3.4628 -3.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4433 3.8678 -4.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8830 2.9628 -5.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6883 1.5978 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 1.1706 -4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4988 3.7270 -6.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4353 5.1026 -6.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 5.2635 -5.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5326 6.3012 -4.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9328 6.0767 -7.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5225 5.6745 -8.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5900 4.3139 -9.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0775 3.3369 -8.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9971 6.6832 -9.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6178 6.3604 -10.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 7.6764 -11.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 7.4261 -12.6644 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3992 8.3872 -13.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8530 7.9410 -15.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1787 7.1573 -12.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0827 8.3640 -12.2050 C 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 6 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 9 1 0 15 16 2 0 15 12 1 0 16 17 1 0 17 11 1 0 17 18 2 0 19 16 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 15 1 0 23 20 1 0 24 23 1 0 25 24 1 0 26 29 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 30 1 0 M END
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RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.4736 0.3040 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -0.1931 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -1.5397 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 -1.6720 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -0.6949 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -3.0563 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -3.3286 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -5.0510 -0.9376 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 -5.4055 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 -4.2720 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -4.3754 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -5.8232 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -6.8554 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -6.8144 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -6.8137 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -7.1666 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -8.2757 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -8.6269 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -7.8768 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -6.7708 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -6.4180 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5152 -2.4307 -1.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 6 10 1 0 7 6 2 0 8 7 1 0 8 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 16 1 0 15 13 1 0 16 17 2 0 17 18 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 7 1 0 M END
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RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 -0.3637 -2.3262 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -0.9480 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -0.3418 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -1.1872 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -2.5747 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -3.1311 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -4.8723 -0.4291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -0.5416 1.0175 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 1.1739 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4669 1.6779 -1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 1.1987 -2.3827 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 1.7131 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 0.9341 -2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -0.0441 -3.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 0.1432 -3.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 1.8310 -0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 1.7958 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 2.5576 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 3.2841 2.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 3.9943 2.1864 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 3.3076 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 2.5806 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 3.5254 3.7891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 6 7 1 0 6 5 2 0 9 3 1 0 9 16 1 0 9 10 1 6 11 12 1 0 11 10 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 11 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 23 1 0 20 19 1 0 21 20 1 0 22 21 2 0 22 18 1 0 M END
5,482
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3,791
CN1CCCC(=C(c2cccs2)c2cccs2)C1
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.4453 -0.0496 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -0.0419 0.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 -1.3743 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -1.9993 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -1.0552 -2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 0.3432 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 1.0766 -2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 0.6503 -4.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 0.1624 -5.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -0.1291 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 0.1433 -6.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 0.7683 -5.1843 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 2.3830 -2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 2.6385 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 4.0175 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 4.8069 -2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 3.8766 -3.3979 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.8603 -0.6989 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 18 1 0 7 13 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 8 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 13 1 0 17 16 1 0 18 2 1 0 M END
5,484
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Cc1ccc([C@@H](C)OC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 5.9295 2.0953 3.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 1.1964 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 0.1642 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -0.6881 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2363 -0.5228 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 0.5091 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0559 1.3523 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -1.4210 -1.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0643 -0.6931 -2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 -1.9855 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9183 -3.1226 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 -3.7053 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3594 -3.5691 -0.7124 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9486 -4.1879 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6637 -5.4760 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8523 -5.9917 -1.0558 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5368 -4.6554 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -4.7544 -2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7545 -4.2344 -2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5756 -6.7050 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7059 -6.9624 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8913 -7.1321 -1.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0588 -7.6494 -2.8759 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 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 8 9 1 6 10 8 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 15 14 1 0 16 21 1 0 16 20 1 1 16 15 1 0 17 16 1 0 17 13 1 0 18 17 1 0 19 17 1 0 21 22 2 0 23 21 1 0 M END
5,498
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CCOC(=O)NNc1nncc2ccccc12
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 7.3102 -2.7953 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 -2.7545 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 -2.3387 1.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -1.0020 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -0.1423 0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -0.7827 2.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 0.4940 3.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 0.5622 4.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -0.5662 4.7314 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 -0.5800 5.8034 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 0.5327 6.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4997 1.8018 6.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 2.9965 6.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 4.1904 6.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 4.2281 5.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 3.0711 4.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 1.8377 4.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 12 11 1 0 12 13 2 0 14 13 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 12 1 0 M END
5,501
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CC[C@@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
RDKit 3D 28 30 0 0 1 0 0 0 0 0999 V2000 1.7564 -1.7846 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -1.4589 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -1.1597 -0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4582 -2.3068 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -3.4353 -1.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.7807 -0.6787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -3.0397 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 -1.6578 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 -1.2379 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 0.0448 -2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 0.9673 -2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 0.5580 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 -0.7429 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 2.2077 -2.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 3.1679 -2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6932 0.5201 -3.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 -0.3677 -3.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 -3.6718 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4299 -2.9027 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5291 -3.4998 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6925 -4.9068 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7374 -5.6667 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 -5.0566 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 -5.4036 1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0035 -6.8067 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4996 -2.8322 1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -1.4247 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -2.0653 -1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 4 3 1 0 5 4 2 0 5 6 1 0 7 6 2 0 7 18 1 0 8 13 2 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 13 3 1 0 14 15 1 0 14 11 1 0 16 10 1 0 17 16 1 0 18 19 2 0 19 20 1 0 20 26 1 0 21 20 2 0 21 24 1 0 22 21 1 0 23 18 1 0 23 22 2 0 25 24 1 0 26 27 1 0 28 4 1 0 M END
5,502
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CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 5.1975 5.8421 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 4.9858 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5159 4.3831 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7695 3.5239 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 2.9509 2.3097 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 1.8212 2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 1.1369 1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 1.4388 4.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4228 1.7733 5.1758 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8086 3.1761 4.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 1.2955 6.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8415 0.7568 4.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7689 1.2057 3.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8556 0.3947 3.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0354 -0.8532 4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0895 -1.2753 5.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9935 -0.4818 5.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2338 -1.7117 3.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 7 6 2 0 8 9 1 0 9 11 2 0 10 9 2 0 12 9 1 0 12 17 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 15 1 0 M END
5,505
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Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)[C@H]2CC[C@@H]3C2)c1
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 2.2915 2.0995 -3.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 3.0116 -3.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 3.6615 -2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 4.4881 -2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 4.6758 -4.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 4.0337 -5.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 3.2113 -5.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 5.1050 -1.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 4.3591 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 6.3000 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8593 7.1116 0.2099 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 6.7500 -1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 7.9598 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 7.9880 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 9.1767 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 10.3128 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 10.2678 -2.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 9.0664 -2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 11.4288 -0.8834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7723 11.8220 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 10.5602 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 9.5949 0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0302 10.6123 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 4 8 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 10 1 0 8 9 1 0 10 11 2 0 12 13 1 0 12 10 1 0 13 14 2 0 14 15 1 0 15 22 1 0 16 19 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 23 1 0 19 20 1 1 20 21 1 0 22 21 1 1 23 22 1 0 M END
5,506
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Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.0826 2.3009 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 1.0159 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 0.9966 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -0.1999 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 -1.4159 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 -1.4322 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 -0.2203 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 -2.6547 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -3.8222 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 -3.6927 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -4.8169 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -6.0863 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -6.2179 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -5.0971 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8221 -5.3791 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 -6.5117 1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 -4.3247 1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 2.5099 1.5100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 18 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 6 1 0 9 8 1 0 9 14 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END
5,507
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3,805
Cc1ccc(C(=O)c2ccc(CC([O])=O)n2C)cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 6.2803 3.3888 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5645 2.1227 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 0.8666 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -0.3021 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 -0.2460 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 1.0158 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1584 2.1757 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 -1.4546 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2096 -1.3002 -3.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -2.7026 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1996 -2.9249 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 -4.2773 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1764 -4.9002 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6680 -3.9403 -2.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 -4.2236 -3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3112 -6.3363 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 -7.2008 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -6.8354 -2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -8.1276 -0.7309 O 0 0 0 0 0 1 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 10 1 0 8 5 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 12 2 0 14 10 1 0 14 13 1 0 15 14 1 0 16 17 1 0 16 13 1 0 17 19 1 0 18 17 2 0 M RAD 1 19 2 M END
5,508
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3,808
Cc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.0729 -1.0511 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -0.8224 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 0.3500 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 0.5522 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -0.4121 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -1.5855 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -1.7835 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -0.1224 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 0.9345 -1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.1628 -0.9098 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8909 -2.2123 -1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5693 -0.4713 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6887 -1.4157 -1.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7876 -1.0968 -2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6917 0.0567 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2361 -0.2386 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0888 -0.5770 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2012 -1.6954 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 9 8 2 0 10 8 1 0 10 11 1 6 12 13 1 0 12 10 1 0 13 18 1 0 14 15 1 0 14 13 1 0 15 16 1 0 16 17 1 0 18 17 1 0 M END
5,511
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Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
RDKit 3D 24 25 0 0 1 0 0 0 0 0999 V2000 -2.7699 -1.4117 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -0.6811 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 0.1819 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 0.8583 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 0.6450 2.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -0.2019 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.8575 3.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 1.3013 3.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 1.7719 0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3867 1.0033 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -0.2458 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -0.8509 -1.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.6996 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -3.2067 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 -1.4658 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.2165 -2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -1.5274 -3.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -2.3097 -3.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 2.5777 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 3.2701 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 4.0774 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 4.2172 -2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 3.5457 -2.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 2.7383 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 8 1 0 5 6 2 0 7 6 1 0 9 4 1 0 9 10 1 6 11 10 1 0 12 11 1 0 12 13 1 0 14 13 1 0 15 13 1 0 16 12 1 0 17 16 1 0 18 16 1 0 19 20 2 0 19 9 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 24 2 0 24 19 1 0 M END
5,512
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CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
RDKit 3D 31 35 0 0 1 0 0 0 0 0999 V2000 2.9632 0.5334 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 0.4499 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 0.7292 0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8899 0.6588 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.5898 2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 -1.8073 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 -1.5441 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -0.3277 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -0.0655 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -0.7863 3.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -1.8681 4.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 0.4120 4.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 0.4356 5.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 1.9097 5.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 2.6290 4.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 1.6662 3.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 1.8312 2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 3.9345 4.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 4.6366 5.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 6.0488 5.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 6.8124 6.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 6.2063 7.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 4.8302 7.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 4.0228 6.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 2.6004 6.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 4.2174 9.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 3.3025 9.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 2.6364 10.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 3.9782 8.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 6.9847 8.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 1.9983 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 10 1 0 6 5 1 0 7 6 1 0 8 3 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 25 1 0 15 14 2 0 16 12 1 0 16 15 1 0 17 16 2 0 18 15 1 0 18 19 2 0 19 24 1 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 30 1 0 23 26 1 0 24 25 2 0 24 23 1 0 27 26 1 0 27 28 1 0 29 27 1 0 3 31 1 6 M END
5,515
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CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 2.5224 2.8746 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 1.7470 1.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 0.5904 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 1.4170 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 2.4097 3.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 1.9942 3.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 2.3102 3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 1.8917 3.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9574 2.1604 3.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 2.8765 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0997 3.2751 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 3.0005 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6080 3.1255 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0433 4.3103 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3931 4.4237 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3348 3.7958 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9174 3.9971 -1.6204 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2548 5.5755 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6765 5.9879 2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 7.1985 2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8729 8.0330 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4499 7.6463 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1395 6.4374 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5119 1.9324 1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2028 0.7398 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0256 -0.3803 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1635 -0.3378 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4703 0.8322 2.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6519 1.9561 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 7 6 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 7 1 0 13 24 1 0 13 10 1 0 14 18 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 19 2 0 19 20 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 29 2 0 25 26 2 0 25 24 1 0 26 27 1 0 27 28 2 0 29 28 1 0 M END
5,516
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4.239534
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3,812
N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.1694 0.9203 2.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 2.3167 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 2.3240 0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 0.9887 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 0.0442 1.5301 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2633 -1.2255 1.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 3.4104 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 4.7314 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 5.7836 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 5.5664 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 6.6593 -2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 7.8376 -2.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 6.2682 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 4.9635 -4.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 3.9562 -3.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 4.2390 -2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 3.2073 -1.2216 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 2.6141 -3.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 1.9561 -3.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 0.6723 -4.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.0535 -4.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.6736 -5.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 1.9586 -4.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -1.1873 -5.3245 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 2.5821 -2.9559 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 7.2498 -5.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 6.9104 -6.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 8.5166 -4.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 4.9331 1.9315 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 4 5 1 0 5 1 1 0 5 6 1 6 7 8 2 0 7 3 1 0 8 29 1 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 13 11 1 0 14 13 2 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 2 0 17 7 1 0 18 19 2 0 18 15 1 0 19 25 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 18 1 0 24 21 1 0 26 28 1 0 26 13 1 0 27 26 2 0 M END
5,517
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7.187404
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4.318447
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3,814
c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 4.1885 -2.9874 4.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -2.7097 4.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -1.9538 3.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 -1.4800 2.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -1.7493 2.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -2.5007 4.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -1.2135 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -2.1263 0.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -2.4895 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -2.5793 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -3.0589 -2.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -4.5148 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -4.9871 -3.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 -5.8093 -4.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -6.2346 -4.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -5.8223 -3.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 -5.0020 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 -4.5901 -2.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -2.5162 -3.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -1.0621 -3.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 -0.5854 -3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 0.7431 -3.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 1.5518 -4.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 0.9844 -4.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -0.2905 -4.7617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -3.2844 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -2.8972 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -2.1438 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -1.8372 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -2.2860 3.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -3.0151 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -3.3183 3.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 8 26 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 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 19 11 1 0 20 19 1 0 20 21 2 0 22 21 1 0 23 22 2 0 24 25 2 0 24 23 1 0 25 20 1 0 26 27 1 0 27 32 2 0 28 29 2 0 28 27 1 0 29 30 1 0 30 31 2 0 32 31 1 0 M END
5,519
-0.000967
-1.301394
0.161391
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4.78104
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3,816
C[P@](=O)(O)C1=CCNCC1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.4049 1.0940 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 0.2149 -0.2314 P 0 0 1 0 0 0 0 0 0 0 0 0 1.2675 -0.6782 -0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.4638 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 1.6389 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 2.6269 -3.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 3.1878 -3.8118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 3.4895 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 2.2664 -1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 -0.5806 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 10 1 0 2 1 1 1 3 2 2 0 5 4 2 0 6 5 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 4 1 0 M END
5,521
1.819837
1.291866
-0.139514
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5.85589
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3,818
COc1cccc([C@]2(O)CCCC[C@@H]2CN(C)C)c1
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 2.4033 1.6713 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 2.4321 0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 3.2282 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 1.5806 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 0.9995 1.3612 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5426 2.1133 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 2.9586 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 2.0809 3.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 0.9957 3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.1142 2.5731 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9486 -0.9903 2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -2.1053 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -3.1308 2.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -3.0536 3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -1.9415 4.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -0.9187 3.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -4.1646 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -5.2402 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 -0.5945 2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 10 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 19 1 6 10 11 1 0 10 9 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 17 18 1 0 17 13 1 0 M END
5,523
-1.544135
0.562663
0.011561
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0.127894
5.749766
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3,819
c1cc2c(c(N[C]3[N]CCN3)c1)CCCC2
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -2.6933 1.3831 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 0.1783 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 -0.7748 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -0.0706 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 1.3172 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 2.1815 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 1.9318 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.1776 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.2050 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -0.8320 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -2.2275 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 -3.1522 0.6763 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6641 -4.4146 0.4936 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8639 -5.0677 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 -3.9807 1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -2.7500 1.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 7 5 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 12 11 1 0 12 16 1 0 13 12 1 0 13 14 1 0 14 15 1 0 16 15 1 0 M RAD 2 12 2 13 2 M END
5,524
-0.07999
1.679564
1.544466
-5.268124
0.051702
5.319826
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NC[C@H]1CC[C@@H](C(=O)O)CC1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.6363 1.3306 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 1.3383 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 0.0719 -0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8839 -1.1998 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -1.2018 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 0.0525 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5672 0.0207 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 1.1726 2.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 0.0840 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 -0.6687 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 1.0511 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 9 1 1 3 4 1 0 3 2 1 0 5 4 1 0 5 6 1 0 6 7 1 1 7 8 1 0 9 10 2 0 11 9 1 0 M END
5,526
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RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 3.2036 -0.1006 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 0.4079 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 1.1457 2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 1.6544 3.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 3.1086 3.3584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 3.7939 4.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 3.1402 5.6336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 3.8600 6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 5.1865 6.8985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 5.8074 5.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 5.2076 4.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 6.1534 3.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 7.2989 4.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 7.1686 5.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 8.2126 6.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2987 9.0270 6.9108 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6589 10.3691 7.2813 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6207 10.5034 6.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1215 9.1615 5.9518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 11.3981 6.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 10.9233 7.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 10.2291 8.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 9.2534 5.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 -0.0035 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.4226 1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 13 2 0 12 11 1 0 13 14 1 0 14 10 1 0 15 14 1 6 15 16 1 0 16 17 1 0 17 22 1 1 18 20 1 1 18 17 1 0 19 18 1 0 19 15 1 0 20 21 1 0 16 23 1 6 24 2 1 0 25 24 1 0 M END
5,529
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1.36461
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CCN(CC)c1cc(C)nc2ncnn12
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.9702 2.3216 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 2.4973 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 1.5148 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 0.1130 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -0.0633 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.7227 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 0.7550 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 1.0552 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4009 2.2533 0.3318 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 3.1978 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 4.4614 -0.3936 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 4.9295 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 4.0866 -0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 2.9581 -0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 -0.0228 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 2 0 7 8 1 0 8 15 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 10 1 0 14 6 1 0 M END
5,531
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5.072202
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3,827
C(#CCN1CCCC1)CN1CCCC1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.0527 1.3376 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 0.5146 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 0.5071 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 0.6288 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 1.6651 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.9122 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -0.1701 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -1.0517 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -2.1435 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -1.8969 1.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -1.7873 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 -1.8170 3.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 -2.6830 2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 -2.9512 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 7 1 0 6 4 1 0 7 8 3 0 8 9 1 0 9 10 1 0 10 14 1 0 10 11 1 0 11 12 1 0 13 12 1 0 14 13 1 0 M END
5,534
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1.40955
7.181085
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3,830
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)O)C(C)(C)CCC1
RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 2.8823 2.2034 2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 0.7925 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 0.4772 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -0.9821 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 -1.9795 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -1.6544 2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -0.2610 3.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -1.2646 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -1.2148 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.4902 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 2.5340 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 3.4989 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 4.5102 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 4.8108 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 5.8344 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 6.2085 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 7.1517 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 7.9327 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 9.0637 0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 7.3216 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 5.5428 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 3.3705 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 2 2 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 4 1 0 9 4 1 0 10 11 2 0 10 3 1 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 21 1 0 18 19 2 0 18 17 1 0 20 18 1 0 22 12 1 0 M END
5,538
4.00628
-6.344143
1.049357
-5.493979
-2.179632
3.314347
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3,833
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 2.3113 -0.9926 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 0.0000 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -0.1491 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 1.4033 -0.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 2.3390 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 3.0391 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 1.7213 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 1.7671 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 1.0196 0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 3.5222 0.5871 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 3.4797 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8488 4.3972 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3588 5.5659 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3779 6.5956 -0.2307 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0347 6.1813 2.3227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 3.8450 -1.3307 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 8 1 0 5 4 1 0 5 7 1 0 6 5 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 2 0 12 11 1 0 13 15 1 0 14 13 1 0 16 12 1 0 M END
5,543
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5.798746
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3,834
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H](O)[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 2.4515 0.3671 3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 0.3763 2.6026 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2192 -0.4496 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 -1.9680 1.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3718 -2.5197 2.3918 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8559 -1.6567 3.5866 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9276 -0.1822 3.1569 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3733 0.8680 4.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 2.2125 3.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9661 1.8955 2.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6252 2.1019 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 1.6870 0.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 2.8555 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 2.8599 -1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 2.7509 2.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 3.2167 4.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 -2.1539 4.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 -3.6655 4.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 -4.4530 3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -5.4232 2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 -6.1805 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 -7.0637 0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -5.8179 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -4.8528 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -4.0619 2.7457 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2972 -4.3963 3.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -2.4223 1.4138 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -2.3604 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 28 1 1 4 5 1 0 5 27 1 6 5 25 1 0 5 6 1 0 6 17 1 6 7 6 1 0 7 8 1 1 9 8 1 0 9 16 1 1 10 11 1 0 10 15 1 1 10 2 1 0 10 9 1 0 12 11 2 0 13 11 1 0 14 13 1 0 17 18 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 21 1 0 23 24 2 0 24 25 1 0 25 19 1 0 25 26 1 1 M END
5,544
-2.986232
3.663413
7.40113
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-1.491184
4.819136
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3,835
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.3877 -0.1493 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 -1.0978 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -1.0614 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -0.0698 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 0.8878 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 0.8465 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 0.0297 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 1.2420 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 1.3588 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 0.2334 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -1.0104 -0.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -1.1179 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -2.3960 -0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 0.3643 -0.7222 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 1.6189 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 2.7791 -0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 2.6526 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 3.7605 -0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 1.7853 -0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 13 12 1 0 14 15 2 0 14 10 1 0 15 16 1 0 16 17 2 0 17 9 1 0 17 18 1 0 19 15 1 0 M END
5,546
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0.901677
0.501253
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3.934766
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3,836
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.8619 0.0769 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 0.1045 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 1.1616 -0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 0.8039 -0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -0.4638 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -0.9780 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 -2.3116 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -3.3890 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -4.6928 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -4.9186 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -3.8552 1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -2.5580 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -6.5610 1.8041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -3.2217 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 -2.3433 -1.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -1.3474 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -4.2416 -2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.8902 -2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 -5.8442 -3.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 -6.1616 -4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -5.5165 -4.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -4.5675 -3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -3.7370 -2.9526 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 2 2 0 4 3 1 0 4 5 2 0 5 16 1 0 5 6 1 0 6 7 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 14 8 1 0 15 14 2 0 15 16 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 21 1 0 20 19 2 0 21 22 2 0 22 23 1 0 22 17 1 0 M END
5,556
-1.09801
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1.413201
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4.789204
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3,837
BrC(Br)Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9789 -0.2069 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -1.6310 -1.1030 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -0.3326 1.8668 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.1245 0.0066 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 1 1 0 M END
5,558
-0.343695
0.894961
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5.4967
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3,839
CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
RDKit 3D 22 22 0 0 1 0 0 0 0 0999 V2000 0.6467 0.5244 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 0.1663 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3614 -0.8387 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.6879 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 0.6030 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -1.8091 3.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -3.1217 2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -4.1303 3.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -3.9002 5.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 -5.4400 3.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -6.3806 4.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -0.4910 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 -1.2450 -1.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.2358 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.8234 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -0.6404 -3.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 0.1528 -2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 0.7373 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 0.5465 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 0.3464 -3.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8898 1.1326 -2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -0.3098 -4.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 6 2 0 7 8 1 0 8 9 2 0 10 8 1 0 10 11 1 0 12 2 1 0 13 12 2 0 14 12 1 0 14 19 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 17 1 0 20 21 1 0 22 20 1 0 M END
5,562
5.92517
4.09917
-4.00757
-5.564728
-1.684385
3.880344
-27,106.60129
3,841
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.4079 -1.0128 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 0.3313 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.6913 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -0.2813 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -1.6294 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.9733 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -3.6698 0.4942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 0.0638 0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 2.0021 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 2.9800 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 4.3119 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 5.3635 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 5.0790 2.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 3.7629 3.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 2.7171 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 6.4031 3.7237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 4.6624 -0.8524 Cl 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 8 1 0 6 7 1 0 6 5 1 0 9 3 1 0 9 10 1 0 10 15 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 15 14 2 0 17 11 1 0 M END
5,564
-0.762527
0.710493
0.652799
-6.351137
-1.047638
5.303499
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CN1C(=O)OC(C)(C)C1=O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.1435 0.0456 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 0.0134 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 1.1920 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 2.3737 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 0.6280 1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -0.7694 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 -1.5188 1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -1.1503 0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 1.3674 2.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -0.0491 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 2 8 1 0 3 5 1 0 4 3 2 0 5 6 1 0 5 9 1 0 6 7 2 0 8 6 1 0 10 2 1 0 M END
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5,577
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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
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5,578
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COc1cc(NCC2=CC=C3N=C(N)NC(N)=C3C2C)cc(OC)c1OC
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 4.7273 1.2656 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 0.2416 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 0.6875 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -0.2383 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 -1.5900 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -2.0918 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -1.1749 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 -1.7968 2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -3.1498 2.4767 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -3.9512 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -3.4496 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -5.2745 1.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 -1.1827 3.5905 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 2.1544 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 2.9196 -0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 4.3124 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 5.0477 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 6.4429 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8843 7.1055 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 6.3401 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 4.9631 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 7.0625 -2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 6.3869 -2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 8.4758 -1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 8.9759 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 7.0022 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 8.3586 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 11 1 0 6 7 1 0 7 8 2 0 8 13 1 0 9 8 1 0 10 12 1 0 10 9 1 0 11 10 2 0 14 3 1 0 15 14 1 0 16 15 1 0 16 17 2 0 18 17 1 0 18 26 1 0 19 18 2 0 20 21 2 0 20 19 1 0 21 16 1 0 22 20 1 0 23 22 1 0 24 19 1 0 25 24 1 0 27 26 1 0 M END
5,582
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C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21
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5,584
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CN(C)CCN(Cc1ccccc1)c1ccccn1
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5,587
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Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
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5,588
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N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1
RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0967 0.7039 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 1.1736 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.2720 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -1.0522 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -1.5099 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.6288 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.0793 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 -2.8028 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -2.0115 1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 2.5340 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 3.6833 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 3.7110 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 3.8098 -2.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 4.9934 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 5.3480 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 6.6252 1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 7.6867 1.7413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 4.5530 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 3.9091 3.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 5.8898 -0.9672 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 2 3 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 11 14 1 0 11 10 2 0 12 11 1 0 13 12 3 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 3 0 18 19 3 0 20 14 1 0 M END
5,612
0.561626
-6.495841
-0.964688
-6.242292
-2.887128
3.355164
-25,709.02195
3,879
N#CC(C#N)Cc1ccc(O)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0947 1.1739 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 1.1332 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 -0.0989 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -1.2865 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -1.2296 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.0032 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 0.0364 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 0.0202 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 1.2294 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 2.1908 2.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 -0.1326 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 -0.2766 1.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -0.2093 0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 13 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 10 3 0 11 8 1 0 12 11 3 0 M END
5,613
3.844991
-0.956236
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-6.421887
-0.587766
5.834121
-15,525.716783
3,880
CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 3.4161 -0.9291 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -0.3220 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -1.3915 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 0.0854 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 0.8922 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 2.1564 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 3.2842 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 3.1081 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 1.8785 -2.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 0.7744 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 -0.4255 -2.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 1.7330 -3.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6617 1.2304 -3.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 0.7572 -5.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 3.0829 -4.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 4.6199 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 5.1282 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 4.3703 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 3.7648 1.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 6.5262 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 7.6624 -0.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 6 2 0 5 2 1 0 7 16 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 10 1 0 12 13 1 0 12 9 1 0 14 12 1 0 15 12 1 0 16 17 2 0 17 18 1 0 18 19 3 0 20 17 1 0 21 20 3 0 M END
5,614
3.902257
-6.363225
-2.206652
-6.299436
-2.511611
3.787825
-24,050.816438
3,883
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@@H]2CO[C@H]1C2
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 4.4795 3.5177 3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 1.9853 3.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 1.3758 2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 1.6966 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 0.9532 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0214 1.3332 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9799 0.6102 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9687 -0.1851 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9341 -0.9134 -0.7978 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4240 -0.7278 -0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1077 -1.8792 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2525 -2.9392 -0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7990 -2.4904 -0.7528 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2160 -3.0622 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 -4.5398 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -5.0929 -2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4453 -6.5724 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 -7.0221 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -6.2927 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -6.3839 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -5.4703 -2.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -7.6139 -2.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5383 -2.5298 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5884 -1.0854 0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1185 2.7527 0.3755 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 6 1 0 5 4 1 0 7 8 2 0 7 6 1 0 9 13 1 0 9 10 1 0 9 8 1 1 10 24 1 1 11 12 1 0 11 10 1 0 12 23 1 1 13 12 1 0 14 15 1 0 13 14 1 6 16 17 1 0 16 15 2 0 17 18 1 0 18 19 1 0 20 19 1 0 21 20 2 0 22 20 1 0 24 23 1 0 6 25 1 6 M END
5,618
3.011046
-4.144401
2.002778
-6.321205
0.100682
6.421887
-30,519.071543