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
|
|---|---|---|---|---|---|---|---|---|---|---|
7,425 | Cc1ccc(S)c(S)c1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
1.0022 0.1015 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 0.1194 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 1.3264 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 1.3656 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 0.1583 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -1.0525 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 -1.0750 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1037 0.0999 -0.5290 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 2.9122 -0.4423 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
5 6 1 0
6 7 2 0
7 2 1 0
8 5 1 0
9 4 1 0
M END
| 10,334 | -2.702838 | 0.135391 | -0.588158 | -5.923919 | -0.424498 | 5.499421 | -29,060.034687 |
7,429 | C=C[C@H](O)CO | RDKit 3D
6 5 0 0 1 0 0 0 0 0999 V2000
3.3496 0.4615 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -0.0402 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 -0.7907 1.0953 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5190 -2.2429 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 -2.9686 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4441 -0.8061 1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 1 6
4 3 1 0
5 4 1 0
M END
| 10,338 | -1.805699 | 0.107103 | -1.050951 | -7.175642 | 0.266672 | 7.442314 | -8,371.264698 |
7,430 | O=CC(=O)C=O | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
1.0074 -0.0456 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 0.9650 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -0.0691 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -0.9817 -1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 1.0484 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 1.7302 1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 1 1 0
3 5 1 0
4 3 2 0
5 6 2 0
M END
| 10,339 | 0.680691 | -1.209275 | -0.825803 | -7.123941 | -3.678979 | 3.444961 | -9,282.579087 |
7,432 | CC1OCCO1 | RDKit 3D
6 6 0 0 0 0 0 0 0 0999 V2000
1.2331 0.0206 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -0.1144 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 0.9874 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 0.6524 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -0.8908 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -1.2719 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 6 1 0
2 1 1 0
3 4 1 0
4 5 1 0
6 5 1 0
M END
| 10,342 | 0.032869 | 0.086379 | 1.43021 | -6.908971 | 2.138815 | 9.047786 | -8,372.000409 |
7,433 | O=C1C[C@@H]2CC[C@H]1C2 | RDKit 3D
8 9 0 0 1 0 0 0 0 0999 V2000
-1.2512 -0.7718 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 0.7919 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 1.1403 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0086 -0.0170 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 -1.1400 0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2559 -0.7788 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 0.7626 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 1.5082 -1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
5 1 1 6
3 2 1 6
3 4 1 0
5 4 1 0
6 5 1 0
7 6 1 0
7 3 1 0
8 7 2 0
M END
| 10,345 | -2.046848 | -1.865759 | 1.354126 | -6.288551 | -0.266672 | 6.02188 | -9,469.075386 |
7,434 | Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
0.8811 0.5378 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 0.3454 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 1.5214 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 1.5363 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1842 0.3305 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4142 -0.8342 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -0.8919 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 -2.2770 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -3.4384 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 -2.5406 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -2.3862 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6966 0.2921 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2232 -1.1487 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9916 1.0412 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4813 0.9510 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1569 2.7340 -0.3347 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 8 1 0
7 2 1 0
8 10 1 0
9 8 1 0
11 8 1 0
12 5 1 0
12 15 1 0
13 12 1 0
14 12 1 0
16 4 1 0
M END
| 10,346 | -1.407436 | 0.660553 | 0.274295 | -5.602824 | 0.209528 | 5.812352 | -17,994.3418 |
7,435 | O=C(O)c1cc(=O)c(O)c(C(=O)O)o1 | RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
-0.7527 1.1687 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 1.1024 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 -0.0550 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 -1.2612 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 -1.2869 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 -0.0547 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 -0.1839 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 -2.4260 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -2.4082 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 -2.2274 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -3.6351 0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 2.3119 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 3.4297 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 2.0518 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 12 1 0
4 3 1 0
4 9 1 0
5 4 2 0
6 1 1 0
6 5 1 0
7 6 2 0
8 5 1 0
9 10 2 0
11 9 1 0
12 14 1 0
13 12 2 0
M END
| 10,347 | -2.347563 | -1.77284 | -0.230997 | -7.708985 | -3.13203 | 4.576955 | -21,652.166796 |
7,438 | O=C(O)[C@@H](O)C[C@H](O)[C@H](O)CO | RDKit 3D
12 11 0 0 1 0 0 0 0 0999 V2000
1.7397 -0.3863 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 -1.4805 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0024 -2.8654 0.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7645 -2.8857 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 -4.2676 2.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 -3.6666 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 -1.0552 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 0.9460 -0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2285 0.8199 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 0.2419 -1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 1.4376 -2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 1.4998 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
2 7 1 1
2 1 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 6
8 1 1 0
9 8 1 0
10 9 2 0
11 9 1 0
8 12 1 6
M END
| 10,350 | -2.720579 | -2.076894 | 5.13517 | -6.846384 | 0.391844 | 7.238228 | -18,699.160406 |
7,441 | CC(C)(O)[C@H]1CC[C@H](C)CC1 | RDKit 3D
11 11 0 0 1 0 0 0 0 0999 V2000
0.5314 0.0570 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 0.0552 0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6943 -1.3195 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -1.6836 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 -0.6012 -2.5754 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8431 0.8066 -2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 1.1275 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 -0.7300 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 0.2590 -3.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7919 -0.6012 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 -2.0681 -3.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 6 1 0
5 4 1 0
6 7 1 0
7 2 1 0
5 8 1 1
8 10 1 0
9 8 1 0
11 8 1 0
M END
| 10,353 | -0.823255 | 0.939676 | -0.638163 | -6.974278 | 1.627241 | 8.601519 | -12,744.044133 |
7,442 | C=C(C)[C@H]1C=C(C)CCC1 | RDKit 3D
10 10 0 0 1 0 0 0 0 0999 V2000
0.8348 -0.0281 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 0.0076 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 1.1453 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 1.2910 -0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2280 -0.0297 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -1.2932 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -1.3112 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 1.8808 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 3.0873 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8845 1.0781 -2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 1 0
3 4 1 0
3 2 2 0
4 5 1 0
6 7 1 0
6 5 1 0
4 8 1 6
9 8 2 0
10 8 1 0
M END
| 10,354 | -0.279959 | -0.726793 | 0.165416 | -6.206917 | 0.522459 | 6.729376 | -10,630.804445 |
7,443 | CN1CCC=C(C(=O)O)C1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
0.9167 0.0152 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -0.0815 0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 1.0956 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 1.2701 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 -0.0469 -2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 -1.2244 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 -1.2995 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -2.5370 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 -3.5706 -1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0896 -2.5388 -3.0727 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
5 4 1 0
5 6 2 0
6 7 1 0
7 2 1 0
8 9 2 0
8 6 1 0
10 8 1 0
M END
| 10,355 | 0.842682 | 4.720272 | -0.194613 | -5.842284 | -1.145599 | 4.696685 | -13,021.831219 |
7,444 | Cc1cc(C)cc(C(=O)O)c1 | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
0.9955 -0.1303 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -0.0899 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 1.1318 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 1.2012 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 0.0045 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 -1.2306 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 -1.2695 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3791 -2.5399 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8989 -3.5888 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6505 -2.5099 0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 2.5330 -0.0801 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
6 8 1 0
7 6 1 0
8 10 1 0
9 8 2 0
11 4 1 0
M END
| 10,356 | -0.735381 | 5.032793 | 0.838878 | -6.851827 | -1.240839 | 5.610988 | -13,590.652506 |
7,448 | CC(C)[C@H]1CC[C@H](C)C(=O)C1 | RDKit 3D
11 11 0 0 1 0 0 0 0 0999 V2000
0.6791 0.0153 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2217 -0.0522 0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7634 -1.4375 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -1.6790 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -0.5746 -2.6633 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7966 0.8155 -2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 1.0576 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 2.0968 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8815 -0.6483 -2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3405 0.0452 -4.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6955 -0.1027 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 6 1 0
5 4 1 0
6 7 1 0
7 8 2 0
7 2 1 0
5 9 1 1
9 11 1 0
10 9 1 0
M END
| 10,362 | -0.927703 | -2.553865 | -1.150851 | -6.266782 | -0.288441 | 5.978341 | -12,711.433893 |
7,449 | CC(C)C1=CC(=O)[C@H](C)CC1 | RDKit 3D
11 11 0 0 1 0 0 0 0 0999 V2000
0.8365 0.0808 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 -0.0268 0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1638 1.1769 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 1.1970 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 -0.1350 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -1.2765 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -1.3339 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 -2.3983 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -0.0906 -3.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 0.3294 -3.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 -1.3900 -4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 4 1 0
5 6 2 0
6 7 1 0
7 2 1 0
7 8 2 0
9 10 1 0
9 5 1 0
11 9 1 0
M END
| 10,363 | 0.864544 | 3.261769 | -2.242721 | -6.206917 | -1.145599 | 5.061318 | -12,678.488983 |
7,450 | Cc1ccc(C(C)C)cc1O | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
0.8935 -0.0909 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 -0.1073 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 1.0737 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 1.0651 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 -0.1175 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 -1.3015 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1400 -1.2857 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7380 -0.1038 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4529 -0.4922 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2005 -0.9940 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 2.2846 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
2 7 2 0
2 1 1 0
3 2 1 0
4 5 1 0
4 3 2 0
5 6 2 0
6 7 1 0
8 5 1 0
8 9 1 0
10 8 1 0
11 3 1 0
M END
| 10,364 | -1.238717 | -0.662092 | 0.247275 | -5.722554 | 0.247624 | 5.970178 | -12,645.874065 |
7,451 | O=C(O)c1ccnc(C(=O)O)c1 | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.2008 0.0283 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 1.2157 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 1.2562 0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 0.0982 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -1.1405 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -1.1777 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 -2.4469 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -2.4990 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -3.5419 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 0.1860 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 -0.7883 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 1.4334 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 3 2 0
5 4 1 0
5 6 2 0
6 1 1 0
7 6 1 0
7 8 2 0
9 7 1 0
10 12 1 0
10 4 1 0
11 10 2 0
M END
| 10,365 | -1.679943 | 2.232725 | -0.587398 | -7.749802 | -2.696648 | 5.053154 | -17,018.447601 |
7,452 | O=C(O)c1cncc(C(=O)O)c1 | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.5343 1.1564 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 1.0657 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -0.2117 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -1.3455 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6069 -1.2383 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 -0.0101 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -0.0426 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -1.0193 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 1.0871 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 2.3451 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1606 3.4109 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 2.2672 -0.5983 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
7 9 1 0
8 7 2 0
10 2 1 0
10 11 2 0
12 10 1 0
M END
| 10,366 | 2.569208 | -0.287024 | 0.00222 | -7.779735 | -2.402765 | 5.37697 | -17,018.071363 |
7,453 | O=C(O)c1cccc(C(=O)O)n1 | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.2774 -0.7107 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 -1.4034 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 -0.6756 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 0.6599 -0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 1.3191 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 0.6766 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 2.8221 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 3.5058 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 3.3350 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 -1.3992 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -2.5993 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 -0.6034 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 10 1 0
3 2 1 0
4 3 2 0
5 4 1 0
5 6 2 0
6 1 1 0
7 5 1 0
8 7 2 0
9 7 1 0
10 11 2 0
12 10 1 0
M END
| 10,367 | -2.25877 | -1.277981 | 0.177707 | -7.896744 | -2.487121 | 5.409623 | -17,018.698738 |
7,454 | CC(C)C1=CC[C@H](C)CC1 | RDKit 3D
10 10 0 0 1 0 0 0 0 0999 V2000
0.9787 0.0192 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -0.1121 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2672 1.0774 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 1.1484 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 -0.1950 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 -1.3352 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0565 -1.4187 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -0.1420 -3.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 0.2397 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 -1.4232 -4.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 4 1 0
5 6 2 0
6 7 1 0
7 2 1 0
8 9 1 0
8 5 1 0
10 8 1 0
M END
| 10,369 | 0.027809 | 0.184092 | 0.033485 | -6.09535 | 0.968725 | 7.064076 | -10,664.290434 |
7,456 | CO[PH]([S])(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1 | RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
5.0100 0.3337 -3.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 0.5752 -3.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 2.0475 -3.6130 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0969 2.0933 -3.1463 S 0 0 0 0 0 1 0 0 0 0 0 0
4.0157 2.8216 -2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 4.2021 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 2.7350 -5.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 2.4824 -6.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7696 2.0895 -7.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 1.8672 -8.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 2.0570 -8.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 2.4824 -7.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 2.6961 -6.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 1.8222 -10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 0.9649 -10.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 2.4910 -10.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 1.4373 -9.7803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
7 3 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 12 1 0
12 13 2 0
13 8 1 0
14 11 1 0
15 14 1 0
16 14 2 0
17 10 1 0
M CHG 2 14 1 15 -1
M RAD 1 4 2
M END
| 10,372 | 4.433205 | 1.931581 | 4.289769 | -7.012374 | -2.503447 | 4.508927 | -52,812.532751 |
7,458 | Nc1ncnc(Nc2ccc(Cl)cc2)n1 | RDKit 3D
15 16 0 0 0 0 0 0 0 0999 V2000
-0.6839 -1.1614 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 -1.3884 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 -0.3054 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 0.9909 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 1.2199 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.1404 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 0.2642 0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 1.3431 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 1.0148 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 2.0595 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2401 3.3399 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9204 3.5356 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 2.5780 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 4.8131 0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 -0.5812 0.7829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
1 2 1 0
2 3 2 0
3 4 1 0
3 15 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
8 13 2 0
9 10 2 0
9 8 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
M END
| 10,374 | -1.010664 | 1.431767 | 0.415612 | -5.850448 | -0.889812 | 4.960635 | -29,436.324999 |
7,463 | O=C1C=CC(=Nc2ccc(O)cc2)C=C1 | RDKit 3D
15 16 0 0 0 0 0 0 0 0999 V2000
0.0522 1.2484 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 0.7188 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4827 -0.7279 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -1.1960 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 -1.5732 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -1.0404 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 0.4035 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 0.7965 0.4375 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 2.1261 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 2.4762 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 3.7718 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8409 4.7416 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8274 4.3980 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3053 3.1116 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3029 6.0239 0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 5 1 0
3 2 1 0
4 3 2 0
5 6 2 0
6 7 1 0
7 1 1 0
7 8 2 0
9 8 1 0
9 10 2 0
10 11 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 12 1 0
M END
| 10,379 | -4.001356 | 3.050889 | 1.502065 | -5.839563 | -2.944272 | 2.895291 | -18,173.104937 |
7,464 | O=C(CS)Nc1ccccc1 | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
-1.6690 -2.0872 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 -0.8161 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 0.3230 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 0.1851 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 -1.0920 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 -2.2180 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 1.2790 0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 2.6093 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 3.0998 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 3.5434 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 2.9728 0.8636 S 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 7 1 0
4 5 2 0
6 5 1 0
8 10 1 0
8 7 1 0
9 8 2 0
10 11 1 0
M END
| 10,382 | 1.553959 | -1.028918 | 0.835109 | -6.043649 | -0.45443 | 5.589218 | -22,815.357029 |
7,466 | COc1cc(/C=C/C(=O)NCCCCN)ccc1O | RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
5.8283 -1.6525 -4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 -0.8931 -3.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 -1.4607 -2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -0.6180 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 -1.0689 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 -2.3419 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 -3.1962 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 -2.7296 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 -4.5410 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 -5.1876 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -6.5675 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 -7.1727 -1.5836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0816 -7.1254 0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -8.4869 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -9.5624 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 -9.4529 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 -10.5388 2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -10.3959 4.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2800 0.6245 -1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 19 1 0
4 5 1 0
6 5 2 0
7 6 1 0
8 3 1 0
8 7 2 0
9 7 1 0
9 10 2 0
11 10 1 0
11 13 1 0
12 11 2 0
14 13 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
| 10,384 | 1.774419 | 1.068557 | -0.266622 | -5.502142 | -1.254445 | 4.247697 | -23,964.828026 |
7,467 | O=C(Cl)OCc1ccccc1 | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
-1.5072 -0.1255 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 1.1095 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 1.2522 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 0.1650 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -1.0704 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 -1.2140 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 0.3329 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 0.8719 -1.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 -0.0268 -2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -1.2189 -2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 0.8312 -3.8239 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 4 1 0
8 7 1 0
9 10 2 0
9 8 1 0
11 9 1 0
M END
| 10,387 | -1.685923 | 0.63489 | 2.752787 | -7.110335 | -0.737429 | 6.372906 | -25,026.783835 |
7,470 | C(#Cc1ccccc1)c1ccccc1 | RDKit 3D
14 15 0 0 0 0 0 0 0 0999 V2000
-1.4450 -0.0884 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 1.1625 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 1.2569 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 0.0919 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.1648 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 -1.2495 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 0.1801 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 0.2553 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3758 0.3434 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 1.5999 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3930 1.6841 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1640 0.5228 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5437 -0.7280 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1630 -0.8218 -0.6853 C 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 4 1 0
8 7 3 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
M END
| 10,390 | 0.000915 | -0.000253 | 0.008406 | -5.689901 | -1.251724 | 4.438177 | -14,679.516199 |
7,472 | O=C(O)Nc1ccccc1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-1.5609 -0.2571 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 1.0613 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 1.3692 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 0.3299 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 -0.9976 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 -1.2869 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 0.5378 -0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1943 1.7391 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6784 2.8316 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 1.6189 -0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 4 1 0
8 7 1 0
9 8 2 0
10 8 1 0
M END
| 10,392 | 0.585734 | -4.588847 | 0.313844 | -6.128004 | -0.149663 | 5.978341 | -12,957.2313 |
7,473 | OCCc1ccc(O)cc1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-0.5582 1.1535 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 1.3144 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 0.1970 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 -1.0770 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 -1.2194 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -0.1131 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6544 -0.2703 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 -0.1186 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 1.1568 1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 0.2824 0.0685 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 10 1 0
3 4 2 0
5 4 1 0
6 7 1 0
6 5 2 0
7 8 1 0
8 9 1 0
M END
| 10,393 | 1.182122 | 0.282295 | -0.796668 | -5.983784 | -0.220412 | 5.763371 | -12,552.681486 |
7,474 | O=C(O)CCc1ccc(O)cc1 | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.3850 1.1979 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 1.1802 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6934 0.0032 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9686 -1.1522 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 -1.1177 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 0.0549 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 0.0670 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 -0.0554 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 1.1822 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 1.6998 -2.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 1.6856 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 -0.0871 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 3 1 0
M END
| 10,394 | 3.179092 | -1.596301 | 3.414986 | -6.397397 | -0.604093 | 5.793304 | -15,637.123485 |
7,475 | C#CC#CC=C=C[C@H]1CCC(=O)O1 | RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
1.1562 -2.5861 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 -2.0408 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -1.4416 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5378 -0.9089 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 -0.2376 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 -0.7422 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 -1.2425 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9624 -2.0152 0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3465 -1.3303 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3007 -2.5257 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4900 -3.6174 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8783 -4.6408 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1659 -3.2691 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 3 0
4 5 1 0
5 6 2 0
6 7 2 0
8 9 1 0
8 7 1 1
8 13 1 0
9 10 1 0
10 11 1 0
11 12 2 0
13 11 1 0
M END
| 10,395 | 0.920232 | 3.733893 | -1.740887 | -6.411002 | -1.561934 | 4.849069 | -15,626.283284 |
7,477 | CCOC(=O)CC(=O)CCCCCCF | RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
2.2445 2.4419 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 2.1377 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 1.7474 -1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 2.7422 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 3.9240 -1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1819 2.1905 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6289 2.4135 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7678 1.4682 1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 3.8394 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4305 4.1644 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7830 5.5817 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2752 5.9370 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8082 6.0092 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2607 6.4541 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6896 6.4913 -1.5929 F 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 9 1 0
7 8 2 0
10 9 1 0
10 11 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
M END
| 10,397 | -1.479127 | 0.541749 | -0.178422 | -6.786519 | -0.821784 | 5.964736 | -20,575.516653 |
7,478 | OC1CCCCCC1 | RDKit 3D
8 8 0 0 0 0 0 0 0 0999 V2000
-1.5596 0.7609 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 -0.7592 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -1.5327 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 -1.2544 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 -0.0177 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 1.2274 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 1.5193 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -0.3320 1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 5 1 0
4 3 1 0
5 6 1 0
5 8 1 0
7 1 1 0
7 6 1 0
M END
| 10,399 | -1.7761 | 0.021759 | 0.060313 | -6.949788 | 1.877586 | 8.827373 | -9,534.677349 |
7,479 | O=C1CCCCCC1 | RDKit 3D
8 8 0 0 0 0 0 0 0 0999 V2000
-1.5458 0.7504 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -0.7537 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3417 -1.5434 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 -1.2807 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 -0.0023 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 -0.0031 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 1.2772 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 1.5395 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 5 1 0
4 3 1 0
5 6 2 0
5 7 1 0
8 1 1 0
8 7 1 0
M END
| 10,400 | -3.084014 | 0.00217 | -0.00942 | -6.372906 | -0.234018 | 6.138888 | -9,502.195909 |
7,482 | O=C1CCCCCCC1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-1.5707 0.0011 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 -1.3152 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 -1.6196 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 -1.3296 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -0.0014 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 -0.0022 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 1.3278 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 1.6196 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 1.3173 -0.0602 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
5 4 1 0
5 7 1 0
6 5 2 0
8 9 1 0
8 7 1 0
9 1 1 0
M END
| 10,403 | -2.986557 | 0.002098 | 0.786523 | -6.332089 | -0.225854 | 6.106235 | -10,571.679556 |
7,483 | CCOC(=S)SSC(=S)OCC | RDKit 3D
12 11 0 0 0 0 0 0 0 0999 V2000
3.0172 -2.6149 -2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 -1.4513 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 -0.6385 -1.5578 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 0.4580 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 1.0763 -0.1499 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 1.3595 -0.5846 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 0.3689 -1.6826 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1988 -0.9839 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4437 -1.8760 -1.2870 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 -1.1259 0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 -2.1590 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 -1.6273 2.3831 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
4 5 2 0
7 8 1 0
7 6 1 0
8 10 1 0
9 8 2 0
10 11 1 0
11 12 1 0
M END
| 10,404 | -1.091834 | -3.372362 | 1.190388 | -6.389233 | -1.62452 | 4.764714 | -53,820.178395 |
7,484 | CCCCC(=O)CCCC | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
1.3893 -0.8012 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 -0.6596 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 0.7945 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6937 0.9388 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 2.3798 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 3.3141 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 2.6094 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6431 2.2608 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5508 3.0604 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 2.7372 -1.5552 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 7 1 0
6 5 2 0
8 7 1 0
9 8 1 0
10 9 1 0
M END
| 10,405 | 1.746098 | -1.938012 | 0.203559 | -6.459983 | -0.250345 | 6.209638 | -11,674.698929 |
7,485 | CC(C)CCC[C@@H](C)NCCC(C)C | RDKit 3D
14 13 0 0 1 0 0 0 0 0999 V2000
4.5463 -3.5908 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -2.9069 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 -3.7171 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -1.4533 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -0.4769 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3802 -0.2462 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0312 0.8853 1.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0556 0.5714 3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4012 1.0834 1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0354 2.3416 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3844 2.5331 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4274 1.4215 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6774 1.6823 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8009 1.2717 2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
4 5 1 0
6 5 1 0
6 7 1 0
7 8 1 1
9 10 1 0
9 7 1 0
11 12 1 0
11 10 1 0
12 14 1 0
13 12 1 0
M END
| 10,406 | -0.615757 | 0.397523 | -0.465079 | -5.847727 | 2.111603 | 7.95933 | -15,445.634689 |
7,486 | C=CC(=C)CC/C=C(/C)CCC=C(C)C | RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
6.8105 -2.3934 -3.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3669 -3.4849 -4.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2898 -3.4213 -5.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -2.3081 -5.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 -2.7383 -5.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 -1.6691 -5.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 -0.8479 -4.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -0.7843 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 0.5589 -2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7258 0.6862 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 0.4843 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 1.0151 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 1.3069 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -1.5646 -6.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2518 -4.7096 -4.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
2 15 1 0
2 1 1 0
3 2 2 0
4 3 1 0
4 5 1 0
6 5 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
13 12 2 0
14 6 1 0
M END
| 10,407 | 0.263766 | -0.175648 | -0.086079 | -5.932082 | -0.565997 | 5.366085 | -15,945.535173 |
7,488 | O=C1CCCCCCCCCCCCCC1 | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
-2.8188 -0.6741 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 -1.5532 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 -2.6000 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -3.5438 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1099 -2.8537 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -1.7921 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -1.1698 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 0.2298 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 1.2864 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 1.1955 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 2.4658 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 3.5055 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 3.2689 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 1.9492 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5222 1.8891 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 0.5881 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 16 1 0
3 4 1 0
3 2 1 0
4 5 1 0
6 7 1 0
6 5 1 0
8 9 1 0
8 7 1 0
9 10 2 0
11 12 1 0
11 9 1 0
13 12 1 0
13 14 1 0
15 14 1 0
15 16 1 0
M END
| 10,409 | 1.028202 | 0.197671 | -1.922286 | -6.615088 | -0.315652 | 6.299436 | -18,060.297475 |
7,489 | O=C(O)CCCF | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
1.0810 0.0194 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 -0.0222 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 1.0593 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 2.0493 -2.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 0.8515 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -0.0113 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0370 -0.9892 -0.9674 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
M END
| 10,411 | 0.612709 | -2.670907 | 3.507797 | -7.197411 | 0.242181 | 7.439593 | -11,073.160066 |
7,491 | N/C([N][N]/C(N)=N\Cl)=N/Cl | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
0.9862 -0.1856 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 0.0575 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 0.1119 -1.8016 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 -0.3314 2.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -0.3430 0.1686 N 0 0 0 0 0 2 0 0 0 0 0 0
3.1794 -0.4196 1.0727 N 0 0 0 0 0 2 0 0 0 0 0 0
4.5063 -0.5773 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5260 -0.8217 1.3247 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 -0.8765 3.0428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 -0.4302 -0.7804 N 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
2 1 2 0
3 2 1 0
5 1 1 0
5 6 1 0
7 6 1 0
7 8 2 0
8 9 1 0
10 7 1 0
M RAD 2 5 2 6 2
M END
| 10,414 | 0.000906 | 0.000226 | 0.001439 | -6.819173 | -3.689864 | 3.129309 | -36,119.884709 |
7,492 | CN[C@H](C)CCCC(C)C | RDKit 3D
10 9 0 0 1 0 0 0 0 0999 V2000
2.5498 3.0419 -5.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 2.3447 -3.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 1.7638 -4.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 3.3074 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2103 2.6933 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7435 2.8299 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 4.1464 -0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7499 4.0547 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8878 5.2877 -1.6374 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0410 6.6041 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 6
9 10 1 0
9 7 1 0
M END
| 10,415 | 0.975153 | 0.294558 | 0.306217 | -5.747045 | 2.176911 | 7.923955 | -11,166.328288 |
7,493 | CCCCCCCCC1=C(CCCCCCC(=O)O)C1 | RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
10.8579 5.8010 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8404 5.7940 -3.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3979 4.9236 -5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2579 3.4157 -4.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5734 2.7138 -4.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4417 1.2028 -4.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0834 0.3653 -5.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0407 -1.1417 -5.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7014 -1.9797 -6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3838 -2.1228 -7.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4876 -3.4034 -6.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0958 -1.5908 -8.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0464 -2.1627 -9.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6730 -1.7779 -11.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7059 -0.2755 -11.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0922 0.3700 -11.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1312 1.8560 -12.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8909 2.0154 -13.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7299 1.7899 -14.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6350 2.3868 -13.9036 O 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 6 1 0
7 8 1 0
7 6 1 0
9 8 1 0
10 11 1 0
10 9 2 0
11 9 1 0
12 10 1 0
13 12 1 0
14 13 1 0
15 16 1 0
15 14 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 18 1 0
M END
| 10,416 | -1.631795 | 0.876263 | 3.869734 | -6.125283 | 0.193201 | 6.318484 | -23,281.55642 |
7,495 | FC[C@@H]1CO1 | RDKit 3D
5 5 0 0 1 0 0 0 0 0999 V2000
-0.0490 0.8516 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 -0.3617 0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5489 -0.4468 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -0.8367 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7482 -2.2078 -1.1995 F 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
2 1 1 0
2 3 1 0
4 5 1 0
2 4 1 6
M END
| 10,418 | -1.247301 | 2.691161 | -0.080293 | -7.507621 | 2.07895 | 9.586571 | -7,954.728641 |
7,496 | CC#CC | RDKit 3D
4 3 0 0 0 0 0 0 0 0999 V2000
0.9069 -0.0525 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3684 -0.0521 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 -0.0521 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0390 -0.0522 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 3 0
3 4 1 0
M END
| 10,419 | -0.000086 | -0.000592 | 0.000541 | -6.547059 | 1.855816 | 8.402876 | -4,244.403707 |
7,502 | C[C@@]1(O)CCOC(=O)C1 | RDKit 3D
9 9 0 0 1 0 0 0 0 0999 V2000
1.0066 0.1130 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 0.0672 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0611 -1.3193 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -1.6951 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -0.6740 -2.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.6530 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 1.4559 -3.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 1.0656 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 0.4791 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 9 1 0
3 2 1 0
4 3 1 0
5 6 1 0
5 4 1 0
6 8 1 0
7 6 2 0
8 2 1 0
M END
| 10,428 | -1.17548 | -3.251156 | 3.929382 | -7.148431 | 0.277556 | 7.425987 | -12,526.190846 |
7,503 | CC(C)=CCCl | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
0.9787 -0.2054 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 0.0394 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 1.0065 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 2.0016 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 3.6978 -0.9313 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 -0.9090 0.8018 C 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 5 1 0
4 3 1 0
M END
| 10,429 | -0.234767 | -2.868816 | -0.266855 | -6.751145 | -0.323815 | 6.427329 | -17,854.450546 |
7,505 | C[As](C)O[As](C)C | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
1.9533 -0.7282 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 0.0318 -0.7561 As 0 0 0 0 0 3 0 0 0 0 0 0
3.1861 1.8550 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 0.4793 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 -0.4611 1.9325 As 0 0 0 0 0 3 0 0 0 0 0 0
6.7469 0.9548 1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 -0.0056 3.7051 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 5 1 0
5 7 1 0
6 5 1 0
M END
| 10,431 | -0.2433 | 0.489602 | 0.204466 | -6.100793 | -0.19048 | 5.910313 | -128,061.069117 |
7,506 | O[C@@H]1CCC[C@H](O)C1 | RDKit 3D
8 8 0 0 1 0 0 0 0 0999 V2000
0.7370 1.2713 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7317 1.2761 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 0.0108 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7287 -1.2539 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 -1.2690 -0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4697 0.0005 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -2.4566 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8357 0.0064 0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 8 1 1
3 2 1 0
3 4 1 0
5 7 1 1
5 4 1 0
5 6 1 0
M END
| 10,433 | 0.71701 | 1.241426 | 1.899634 | -6.941624 | 1.970104 | 8.911729 | -10,511.73327 |
7,507 | O=C1CCCC(=O)C1 | RDKit 3D
8 8 0 0 0 0 0 0 0 0999 V2000
0.7232 1.2654 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 1.2902 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 0.0179 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 0.0213 -0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -1.2869 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -1.2622 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 -2.1946 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 0.0111 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
1 2 1 0
3 5 1 0
3 2 1 0
4 3 2 0
6 5 1 0
6 8 1 0
7 6 2 0
M END
| 10,434 | 1.382642 | 2.379263 | 2.492937 | -6.737539 | -1.044917 | 5.692622 | -10,446.473726 |
7,509 | Cc1cc(O)cc(O)c1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
1.0363 -0.0778 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -0.0505 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 1.1691 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 1.1862 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 -0.0054 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -1.2181 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -1.2469 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 -2.4220 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 2.3511 0.0115 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 9 1 0
5 4 2 0
6 5 1 0
7 2 1 0
7 6 2 0
8 6 1 0
M END
| 10,436 | -0.324633 | 1.283297 | 0.000964 | -5.703506 | 0.253066 | 5.956572 | -11,483.199021 |
7,510 | CC(C)=CC(=O)C=C(C)C | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
1.4835 -0.5805 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -0.1235 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 1.1508 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4341 2.3335 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 2.2926 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 3.5683 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6285 4.8053 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 5.1556 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 5.9551 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 -1.2091 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 10 1 0
3 2 2 0
4 5 2 0
4 3 1 0
6 4 1 0
7 6 2 0
7 8 1 0
9 7 1 0
M END
| 10,438 | 2.001464 | 0.077057 | -0.268135 | -6.155215 | -1.52928 | 4.625935 | -11,608.191094 |
7,512 | CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC | RDKit 3D
36 35 0 0 0 0 0 0 0 0999 V2000
30.5561 7.6186 -10.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2343 8.1375 -10.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4331 9.3011 -11.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1513 9.9536 -12.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2619 9.0444 -13.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1335 8.2873 -12.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9730 9.1799 -12.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8586 8.3917 -11.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6296 9.2251 -10.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9056 10.2744 -9.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6680 11.0065 -9.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9239 11.9115 -10.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7850 11.2497 -11.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3804 11.3944 -10.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1822 10.6909 -9.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7308 10.6955 -8.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1021 12.0961 -8.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9123 12.9560 -7.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7393 13.7536 -7.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6551 12.7848 -6.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4192 13.5941 -5.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1964 13.5885 -4.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9727 12.2088 -3.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7743 11.4013 -3.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3968 12.0771 -3.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9668 12.4613 -2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8586 11.3329 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7432 10.2889 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1222 9.0772 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9866 8.0498 -2.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3519 6.7750 -3.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7061 6.9638 -4.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5542 7.4949 -5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9075 7.6837 -7.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1974 6.3865 -7.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4723 6.6250 -9.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 6 1 0
5 4 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
12 11 1 0
13 14 1 0
13 12 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 20 1 0
19 18 2 0
20 21 1 0
21 22 1 0
22 23 1 0
24 25 1 0
24 23 1 0
25 26 1 0
26 27 1 0
28 27 1 0
29 28 1 0
30 29 1 0
31 30 1 0
32 31 1 0
33 32 1 0
34 33 1 0
35 34 1 0
36 35 1 0
M END
| 10,440 | -2.066903 | -1.560638 | 1.258448 | -6.391954 | -0.331979 | 6.059975 | -39,488.002094 |
7,513 | CCCCCCCCCC(=O)CCCCCCCCC | RDKit 3D
20 19 0 0 0 0 0 0 0 0999 V2000
7.1840 9.8073 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 8.5129 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9826 7.9941 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6037 6.7461 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7430 5.4621 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8673 5.1669 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6590 4.7095 3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 4.4117 4.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5290 3.9418 5.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0895 2.5240 5.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7263 1.7525 4.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1126 2.1212 6.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4547 0.6276 6.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4555 0.1776 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9490 0.2496 7.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5213 1.6603 7.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0557 1.7529 6.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7001 1.0781 5.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1017 -0.3939 5.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7599 -0.9892 4.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 4 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
10 9 1 0
10 12 1 0
11 10 2 0
13 12 1 0
13 14 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 19 1 0
18 17 1 0
20 19 1 0
M END
| 10,441 | 0.829831 | 1.301712 | 1.790264 | -6.533454 | -0.209528 | 6.323926 | -22,372.108642 |
7,514 | OCCCO | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
0.9863 -0.0795 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3729 -0.3158 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 -1.5321 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 -0.0330 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 -1.2770 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
1 2 1 0
2 3 1 0
4 5 1 0
M END
| 10,442 | -2.48401 | 0.733531 | -0.406875 | -6.8355 | 1.627241 | 8.462741 | -7,335.043414 |
7,515 | N#CNC#N | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
1.0416 -0.0853 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 -0.0218 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 -0.1283 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0939 -1.0814 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -1.8897 -1.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 2 3 0
4 3 1 0
5 4 3 0
M END
| 10,443 | 1.85486 | 2.602519 | 1.887904 | -8.157973 | -0.761919 | 7.396054 | -6,557.77188 |
7,517 | C=CC(=C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C | RDKit 3D
20 19 0 0 1 0 0 0 0 0999 V2000
3.1487 0.1263 -2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 -0.9560 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -2.1295 -3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 -1.4134 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 -2.0892 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 -2.5094 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5510 -3.0875 1.2593 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7362 -3.2263 2.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7872 -4.4260 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1700 -5.0815 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3416 -4.2481 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7350 -4.8943 0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8790 -6.1705 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8340 -3.8540 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2908 -4.3213 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0307 -4.7251 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4512 -5.2377 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0749 -5.3480 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1084 -5.6371 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4074 -5.5004 -2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 1
9 10 1 0
9 7 1 0
11 12 1 0
11 10 1 0
12 13 1 6
14 15 1 0
14 12 1 0
16 17 1 0
16 15 1 0
17 18 2 0
19 17 1 0
20 19 2 0
M END
| 10,446 | -0.545592 | 0.182529 | -0.11482 | -6.152494 | -0.342863 | 5.809631 | -21,360.853857 |
7,518 | CC[C@@H](C)CCCCC(=O)O | RDKit 3D
11 10 0 0 1 0 0 0 0 0999 V2000
0.6967 -3.5448 4.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -2.6287 3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 -2.5507 2.2884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9515 -1.9590 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 -1.7449 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 -2.3720 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0043 -1.6110 2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 -0.2093 2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1786 0.9654 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0452 1.8010 1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 1.0468 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 4 1 6
5 3 1 0
5 6 1 0
7 6 1 0
7 8 1 0
9 8 1 0
10 9 2 0
11 9 1 0
M END
| 10,447 | -2.61355 | -4.22357 | 1.465619 | -7.104893 | 0.424498 | 7.52939 | -13,721.636097 |
7,519 | CSCCCO | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
4.0825 -0.8696 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3939 -0.6153 0.2746 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 0.9789 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6864 0.9116 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 2.2553 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6653 2.2215 -1.1026 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 5 1 0
M END
| 10,448 | 0.120138 | -0.037487 | 0.059005 | -5.964736 | 1.107503 | 7.072239 | -17,193.379223 |
7,520 | O=C=NCCF | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
0.8730 -0.0046 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3159 1.1288 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 2.2655 0.2123 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 0.3095 -0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6075 1.2470 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 2.0703 -1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 1 1 0
5 4 2 0
6 5 2 0
M END
| 10,449 | -2.076941 | -2.14118 | 2.029659 | -7.619188 | 0.511574 | 8.130762 | -9,429.584284 |
7,523 | C1CSCCS1 | RDKit 3D
6 6 0 0 0 0 0 0 0 0999 V2000
0.6984 1.4048 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 1.4052 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 0.0007 -0.3483 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 -1.4050 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 -1.4054 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 -0.0009 0.3445 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 4 1 0
3 2 1 0
5 4 1 0
5 6 1 0
M END
| 10,452 | 0.000102 | 0.000022 | -0.000142 | -6.005553 | 0.941514 | 6.947067 | -25,949.420218 |
7,524 | C=C[C@@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C | RDKit 3D
21 20 0 0 1 0 0 0 0 0999 V2000
10.4059 -11.3005 5.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7524 -9.9662 5.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8164 -8.8962 6.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6968 -9.4905 4.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2110 -9.2031 3.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1144 -8.7389 2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9066 -7.2146 2.3252 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5168 -6.4935 3.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1242 -6.5591 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9636 -5.0832 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8527 -4.8291 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8411 -3.4167 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8168 -3.3551 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5838 -2.3286 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 -0.8754 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8005 -0.3650 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6967 1.0179 -1.1934 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2142 2.1197 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0592 1.3990 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3920 1.3845 -3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7410 0.8452 -2.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
7 8 1 1
9 7 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 14 1 0
12 13 1 6
15 14 1 0
16 15 1 0
17 21 1 0
17 16 1 0
17 18 1 1
19 17 1 0
20 19 2 0
M END
| 10,453 | 0.430348 | 1.353291 | 0.323447 | -6.895365 | 0.546949 | 7.442314 | -23,440.865651 |
7,525 | C[S@@H]([O])CCCN=C=S | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
0.8908 -0.2719 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4628 0.3574 -0.0843 S 0 0 1 0 0 0 0 0 0 0 0 0
2.8319 -0.5312 1.0841 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5344 -0.1595 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0009 0.0605 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9683 -0.4588 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7883 0.2040 -3.4641 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0969 0.3669 -4.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4213 0.6653 -6.1357 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 4 1 0
2 3 1 0
4 5 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 2 0
M RAD 1 3 2
M END
| 10,455 | -1.205237 | -0.450551 | -0.209938 | -6.255897 | -0.59865 | 5.657247 | -30,538.023476 |
7,526 | O=C(O)CCNCCC(=O)O | RDKit 3D
11 10 0 0 0 0 0 0 0 0999 V2000
1.2867 -0.3268 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 -1.6221 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 -1.4269 0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 -2.5505 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -2.2621 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7178 -2.1235 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -2.1024 -1.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -2.0064 -0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 0.8600 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 1.6747 1.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 0.9507 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 9 1 0
3 2 1 0
3 4 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 6 1 0
9 10 2 0
9 11 1 0
M END
| 10,456 | -3.886288 | -5.689217 | 1.24156 | -6.71577 | -0.427219 | 6.288551 | -16,079.88738 |
7,527 | O=C(O)CCCCCCC(=O)O | RDKit 3D
12 11 0 0 0 0 0 0 0 0999 V2000
0.7043 -0.7044 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 0.1660 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 0.7582 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 1.6132 2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 0.8000 4.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 -0.4043 4.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 1.5332 5.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -1.2855 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 -2.2994 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -2.9142 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 -2.6509 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 -3.8257 1.6824 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
5 6 2 0
5 7 1 0
8 1 1 0
8 9 1 0
10 9 1 0
10 12 1 0
11 10 2 0
M END
| 10,457 | -3.400674 | 3.944442 | 0.966866 | -7.306257 | 0.076192 | 7.382449 | -16,713.192481 |
7,528 | O=C(O)CCCCCCCCCCCC(=O)O | RDKit 3D
17 16 0 0 0 0 0 0 0 0999 V2000
2.1702 1.3175 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 2.5042 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 2.9552 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 3.5352 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 3.9239 2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 4.3653 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 4.6463 4.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 5.7582 5.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 3.5577 5.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 -0.0993 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1859 -0.5860 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 -0.6394 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -1.2486 2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 -1.2950 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 0.0625 4.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 1.0580 4.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 0.1276 4.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 17 1 0
16 15 2 0
M END
| 10,458 | -1.583582 | -8.803123 | -3.652037 | -6.386512 | -0.653073 | 5.733439 | -22,062.240768 |
7,531 | ClCCSCCCl | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
0.1366 0.4448 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 -0.9583 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 -1.3452 -0.8565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 0.7895 0.1132 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 2.4851 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 3.0076 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 4.6811 -0.7632 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
3 2 1 0
5 6 1 0
5 4 1 0
7 6 1 0
M END
| 10,461 | 0.421514 | -0.393346 | 0.401864 | -6.59604 | -0.21497 | 6.38107 | -40,159.360752 |
7,532 | O=[N+]([O-])NCCN[N+](=O)[O-] | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
1.4144 -0.0350 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 -1.1744 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -0.7209 -1.3284 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7227 -0.7714 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4512 -0.8165 0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8407 -0.7286 -0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7037 -0.4397 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 -0.8395 -0.4973 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 -0.5138 -1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -1.4503 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
3 2 1 0
3 4 1 0
4 5 1 0
6 4 2 0
8 10 1 0
8 7 1 0
9 8 2 0
M CHG 4 4 1 5 -1 8 1 10 -1
M END
| 10,462 | -0.444025 | -0.473927 | -0.289389 | -8.024637 | -1.74425 | 6.280388 | -16,312.986038 |
7,533 | CCC[C@H](O)/C=C/C=C/C=C/C#CC#CCCCO | RDKit 3D
19 18 0 0 1 0 0 0 0 0999 V2000
5.1461 0.1030 -4.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8367 0.9669 -3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 0.2072 -2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 -0.2026 -1.2557 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4156 -1.0118 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 -0.8188 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 -1.5981 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 -1.4131 3.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 -2.1985 4.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9704 -2.0112 6.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 -2.7761 7.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 -3.4306 8.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1478 -4.1655 9.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -4.8268 10.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9344 -5.5928 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -5.9527 12.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2435 -6.7613 13.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1522 -6.0477 14.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 0.9274 -0.9030 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 19 1 1
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 3 0
12 13 1 0
13 14 3 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
| 10,463 | 1.961907 | -0.728141 | -1.739457 | -5.289893 | -1.869422 | 3.420471 | -22,077.538111 |
7,535 | CCCCCCCCCCCCCCCCC(=O)O | RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
6.6327 5.1759 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 6.5299 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4483 6.6099 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3402 5.9432 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3795 4.4125 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6170 3.8792 2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5554 2.3647 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 1.7711 3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0274 2.2425 4.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1828 1.5369 5.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5736 1.8357 4.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7437 1.2914 5.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8135 -0.2382 5.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -1.0090 4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0944 -2.5369 4.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3131 -3.0363 5.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3895 -4.5571 5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5879 -5.3146 4.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4657 -5.0505 6.0658 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
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
11 10 1 0
11 12 1 0
12 13 1 0
14 15 1 0
14 13 1 0
15 16 1 0
16 17 1 0
17 19 1 0
18 17 2 0
M END
| 10,465 | 1.503804 | 3.900797 | 0.929547 | -7.341632 | 0.345585 | 7.687216 | -22,279.746932 |
7,536 | O=C(O)CCCCCCCCCCCCCCCO | RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
2.0581 1.1524 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -0.1770 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 -1.3395 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 -2.6709 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 -3.8389 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6566 -4.2558 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 -4.7692 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8350 -5.2456 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2099 -5.7754 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 -6.9228 0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0229 -4.7942 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 2.3194 -2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 3.6440 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 4.8151 -2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 6.1376 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 7.3014 -2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 8.6634 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 8.7571 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 8.5162 -1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 3 1 0
4 5 1 0
5 6 1 0
7 6 1 0
7 8 1 0
9 10 2 0
9 8 1 0
11 9 1 0
12 13 1 0
12 1 1 0
14 15 1 0
14 13 1 0
16 17 1 0
16 15 1 0
17 18 1 0
19 18 1 0
M END
| 10,466 | -0.576317 | 1.95552 | 0.981834 | -7.129383 | 0.261229 | 7.390612 | -23,256.842684 |
7,538 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O | RDKit 3D
28 27 0 0 0 0 0 0 0 0999 V2000
13.5794 11.3920 9.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9006 11.2030 9.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5616 9.8459 9.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8833 9.6394 8.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5471 8.2888 8.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8923 8.0258 8.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8503 7.3294 6.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1932 8.1038 5.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7019 7.8092 5.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4322 6.4325 4.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9438 6.1806 4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6257 4.8066 3.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2262 3.6880 4.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2963 3.2612 5.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8560 2.0757 6.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9160 1.6275 7.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4548 0.4517 8.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5180 -0.0967 9.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9443 0.8806 10.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9955 0.3219 11.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5014 -0.8380 12.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4779 -1.2538 13.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7756 -1.9021 13.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7986 -2.2700 14.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2872 -3.2711 15.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5280 -2.6195 16.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6699 -1.4764 16.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6826 -3.4397 17.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
4 5 1 0
4 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 13 1 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
19 20 1 0
20 21 1 0
21 22 1 0
23 22 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
M END
| 10,469 | 0.586798 | -3.187691 | -2.274251 | -7.355237 | 0.302046 | 7.657284 | -31,907.524316 |
7,539 | CCCCCCCCCCCCCCCCCCCCCCCCO | RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
21.9796 2.1203 -11.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6174 2.2111 -10.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5975 3.0585 -11.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2324 3.1594 -10.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2126 3.9954 -11.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8186 4.1296 -10.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6138 5.3546 -10.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4751 5.4086 -8.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1364 6.6008 -7.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0028 6.6742 -6.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6764 7.8747 -5.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5689 7.9669 -4.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2414 9.1630 -3.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1670 9.2811 -2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8799 10.4840 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5651 10.3919 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3332 11.6024 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0716 11.5439 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7735 12.1113 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1479 11.3549 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6542 9.9424 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9248 9.1965 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7934 8.8490 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6832 9.8500 -3.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4971 9.4970 -4.9573 O 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 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
19 18 1 0
20 21 1 0
20 19 1 0
22 21 1 0
23 22 1 0
24 23 1 0
25 24 1 0
M END
| 10,472 | 0.552779 | 0.434223 | 1.685879 | -7.05047 | 1.3388 | 8.38927 | -27,753.419875 |
7,540 | N#CBr | RDKit 3D
3 2 0 0 0 0 0 0 0 0999 V2000
0.9936 -0.0699 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 -0.0699 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 -0.0699 -0.0613 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
1 3 1 0
M END
| 10,476 | 3.029447 | -0 | 0 | -8.827373 | -1.322473 | 7.5049 | -72,564.469451 |
7,541 | N#CCl | RDKit 3D
3 2 0 0 0 0 0 0 0 0999 V2000
0.9474 -0.0082 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 -0.0082 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 -0.0082 -0.0192 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
1 3 1 0
M END
| 10,477 | 2.667143 | 0 | -0 | -9.151189 | -0.40545 | 8.745739 | -15,048.042314 |
7,542 | CC(=O)Br | RDKit 3D
4 3 0 0 0 0 0 0 0 0999 V2000
1.0187 -0.1817 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 -0.2180 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2359 -1.1081 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 1.5383 0.5210 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 4 1 0
3 2 2 0
M END
| 10,482 | -2.962389 | -0.335639 | -0.119389 | -7.804225 | -1.270772 | 6.533454 | -74,209.033965 |
7,544 | CC(C)(C)Br | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
1.0254 0.0910 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 0.1463 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -0.2168 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0933 1.4839 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -1.2818 1.2316 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 4 1 0
2 5 1 0
3 2 1 0
M END
| 10,485 | -0.877771 | 1.841305 | -1.66421 | -7.273603 | -0.340142 | 6.933461 | -74,334.570535 |
7,545 | CC(C)(C)Cl | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
0.9177 0.0561 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 0.0228 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 0.7759 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -1.4054 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 0.9144 -1.5153 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 2 1 0
5 2 1 0
M END
| 10,486 | -0.814405 | -1.168883 | 1.985373 | -7.76885 | 0.544228 | 8.313078 | -16,818.257899 |
7,547 | CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)C2 | RDKit 3D
11 12 0 0 1 0 0 0 0 0999 V2000
0.9812 -0.8779 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -0.3937 -0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4817 -1.4523 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 -0.9342 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 0.3783 0.8702 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9462 0.0205 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -1.1265 2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 1.2028 2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 1.3950 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 0.8582 -0.9015 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7124 1.8259 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 6 1 0
3 2 1 0
3 4 1 0
5 4 1 6
5 6 1 0
6 8 1 0
6 7 1 0
9 5 1 0
10 9 1 0
10 2 1 0
10 11 1 1
M END
| 10,492 | 0.71136 | -0.572368 | 1.569813 | -6.76475 | 1.847653 | 8.612403 | -12,710.802597 |
7,549 | C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@@]21C | RDKit 3D
19 21 0 0 1 0 0 0 0 0999 V2000
0.9772 -0.7725 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 -0.2288 0.0907 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3054 1.3181 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 2.1773 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 2.3336 2.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4642 1.1339 3.2223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7282 -0.1286 2.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4814 -0.7630 1.5284 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2230 -2.2556 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -2.5579 2.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 -1.3094 3.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -1.2352 4.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 -0.5735 1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 0.1346 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 1.6770 4.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 2.9986 4.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 3.6468 5.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 3.4328 3.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 4.5739 3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 8 1 0
3 2 1 0
3 4 1 0
5 4 1 6
5 18 1 0
5 6 1 0
6 15 1 1
7 14 1 6
7 6 1 0
7 11 1 0
8 9 1 0
8 13 1 1
8 7 1 0
9 10 2 0
10 11 1 0
11 12 2 0
15 16 1 0
16 17 2 0
18 16 1 0
19 18 2 0
M END
| 10,499 | 1.077402 | -2.726815 | -8.439273 | -6.552502 | -1.6735 | 4.879001 | -24,035.086892 |
7,550 | C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | RDKit 3D
39 44 0 0 1 0 0 0 0 0999 V2000
6.0236 2.1208 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5238 1.9491 0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9981 2.4632 1.8129 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8823 4.0007 1.8635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1282 4.5214 0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7210 3.9333 -0.6445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6947 2.5111 -0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 4.3595 -1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 4.0957 -3.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2100 4.1093 -3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9491 5.5118 -4.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 6.0989 -5.3882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1069 7.6785 -5.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8882 8.3392 -5.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 9.0728 -7.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 10.0213 -7.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8785 10.7852 -8.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4302 10.9338 -8.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7670 10.2221 -6.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 9.1909 -6.7200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4350 8.5167 -5.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6572 7.7321 -4.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 6.2957 -5.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 5.4492 -4.9275 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4635 5.1661 -3.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 4.1808 -5.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 8.2402 -7.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 10.2316 -9.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 10.8280 -10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 10.0391 -11.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 10.2431 -12.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 8.9442 -11.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0233 8.9631 -10.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0177 11.1357 -6.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 5.5922 -6.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 6.1366 -7.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 5.9408 0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1883 4.5640 1.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 1.8871 2.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
3 39 1 6
4 38 1 6
5 37 1 6
5 4 1 0
6 7 1 0
6 5 1 0
7 2 1 0
6 8 1 6
9 8 1 1
10 9 1 0
11 10 1 0
12 35 1 6
12 13 1 0
12 24 1 0
12 11 1 0
13 14 1 6
15 16 1 0
15 14 1 0
16 20 1 0
16 34 1 1
17 18 1 0
17 16 1 0
18 19 1 0
19 20 1 0
20 27 1 6
20 21 1 0
21 13 1 0
21 22 1 6
23 24 1 0
23 22 1 0
24 26 1 6
24 25 1 0
25 9 1 0
17 28 1 6
29 28 2 0
30 32 1 0
30 29 1 0
31 30 2 0
32 33 1 0
33 28 1 0
36 35 2 0
M END
| 10,502 | 2.309899 | -0.559703 | 6.986015 | -6.767471 | -1.333358 | 5.434114 | -51,226.441562 |
7,551 | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O | RDKit 3D
39 44 0 0 1 0 0 0 0 0999 V2000
6.0378 7.7578 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 6.3453 -1.5074 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8651 5.9642 -1.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1494 4.5045 -1.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0836 3.5926 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6907 4.0912 -1.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5195 5.4525 -2.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 3.3366 -2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 3.4911 -2.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4781 3.2971 -3.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 1.8402 -3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 0.8510 -2.6578 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0525 -0.6450 -3.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0673 -0.8876 -4.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -2.3259 -4.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -3.4326 -3.7804 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5302 -3.7041 -3.2303 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3910 -3.8362 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 -4.0334 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -3.1457 -2.4767 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7886 -1.6521 -2.0167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7792 -1.4272 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 0.0152 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 1.0108 -1.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0466 2.4666 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 0.6714 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -3.4753 -2.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 -2.7951 -3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 -1.7330 -3.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 -1.2366 -3.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 -0.3044 -3.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 -2.0574 -5.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 -3.0628 -4.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 -4.7502 -4.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 1.1825 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 0.8925 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1163 4.4030 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9436 3.3873 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8446 6.7790 -1.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 4 1 0
3 2 1 0
3 39 1 1
4 37 1 1
5 6 1 0
5 4 1 0
7 6 1 0
7 2 1 0
9 8 1 6
6 8 1 6
9 25 1 0
10 9 1 0
11 10 1 0
11 12 1 0
12 35 1 1
12 24 1 0
13 12 1 0
13 21 1 0
13 14 1 6
15 14 1 0
15 16 1 0
16 34 1 6
16 17 1 0
16 20 1 0
17 18 1 0
18 19 1 0
20 27 1 6
20 21 1 0
20 19 1 0
21 22 1 1
22 23 1 0
24 26 1 6
24 25 1 0
24 23 1 0
17 28 1 1
28 29 2 0
30 31 2 0
30 29 1 0
32 33 1 0
32 30 1 0
33 28 1 0
35 36 2 0
37 38 1 0
M END
| 10,504 | 5.669289 | -1.781957 | -0.982095 | -6.606924 | -1.050359 | 5.556565 | -50,249.814219 |
7,552 | C[C@@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O | RDKit 3D
27 31 0 0 1 0 0 0 0 0999 V2000
3.2580 -1.0603 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 -0.5568 -0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9429 -1.1615 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 -2.6709 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -3.0356 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9361 -2.5476 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 -1.0591 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6274 -0.2444 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4851 1.2342 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 1.7498 -1.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2630 1.0102 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8292 1.5624 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 3.0775 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 3.9005 -1.1730 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0199 3.3102 -1.3804 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4983 4.0253 -2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 4.0328 -3.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 4.0167 -2.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9294 3.0669 -3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9495 2.0585 -4.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 1.5011 -4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2032 0.5904 -4.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 2.2283 -3.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 3.2359 -2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 3.6680 -0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 5.3473 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5686 -2.4947 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 11 1 0
2 3 1 0
3 4 1 0
5 4 1 0
5 27 1 1
6 5 1 0
7 6 1 0
7 2 1 0
8 7 2 0
10 9 1 1
9 8 1 0
10 15 1 0
10 11 1 0
11 12 1 6
12 13 1 0
14 26 1 1
14 13 1 0
15 14 1 0
15 25 1 1
16 15 1 0
17 16 1 0
17 18 1 0
18 14 1 0
19 24 1 0
18 19 1 6
20 19 2 0
21 20 1 0
21 23 1 0
22 21 2 0
23 24 1 0
M END
| 10,505 | 3.164995 | 4.271397 | 0.265482 | -6.479031 | -1.180974 | 5.298057 | -32,560.628331 |
7,556 | COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@H]3[C@H]16 | RDKit 3D
27 33 0 0 1 0 0 0 0 0999 V2000
4.6835 -0.6104 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 0.5814 0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 1.1821 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 2.3533 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 3.0130 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 2.5486 -2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 1.3924 -2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 0.6995 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1501 3.4719 -4.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8187 2.8577 -5.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1496 3.9986 -6.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 4.6432 -5.8684 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4934 4.1931 -4.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7847 5.3686 -3.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 6.4427 -3.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2798 5.9280 -3.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0202 4.4560 -3.6384 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7503 4.1941 -2.2213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 4.9593 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 4.7378 -0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 6.1458 -2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 6.8922 -3.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0539 7.9725 -3.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 8.7343 -4.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 8.0730 -5.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 7.0250 -5.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 6.0646 -6.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 7 1 0
6 5 2 0
7 8 2 0
8 3 1 0
9 10 1 6
9 17 1 0
9 6 1 0
11 10 1 0
12 11 1 0
12 13 1 0
13 9 1 0
13 14 1 1
15 14 1 6
16 15 1 0
16 17 1 0
16 22 1 1
17 18 1 1
18 5 1 0
18 19 1 0
19 20 2 0
21 19 1 0
22 21 1 6
23 22 1 0
24 23 1 0
25 26 2 0
25 24 1 0
26 15 1 0
27 12 1 0
27 26 1 0
M END
| 10,514 | 3.040856 | -1.272988 | -3.033885 | -5.417787 | -0.304768 | 5.113019 | -32,324.468802 |
7,557 | CC[C@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1 | RDKit 3D
26 27 0 0 1 0 0 0 0 0999 V2000
1.7935 -2.5437 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4762 -2.3751 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 -1.3507 -1.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1797 -1.1395 -2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 0.1170 -3.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 0.4437 -4.7693 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3334 1.6438 -5.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6411 0.5833 -5.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 0.4207 -6.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 1.7803 -4.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -2.4367 -3.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 -3.5946 -3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 -4.7942 -4.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -4.8723 -4.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 -3.7348 -4.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -2.5342 -3.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 -0.8532 -3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -1.2323 -4.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 -0.8894 -4.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 -0.1544 -4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 0.2398 -2.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 -0.0987 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -0.0877 -0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 0.4692 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 0.0140 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 1.7365 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 1
3 23 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 7 1 1
8 6 1 0
8 10 1 0
9 8 1 0
11 4 1 0
12 11 2 0
13 12 1 0
14 15 1 0
14 13 2 0
15 16 2 0
16 11 1 0
17 4 1 0
17 22 1 0
18 17 2 0
19 18 1 0
19 20 2 0
20 21 1 0
21 22 2 0
23 24 1 0
24 26 1 0
25 24 2 0
M END
| 10,517 | -1.661151 | 0.707618 | -0.479405 | -5.4967 | -0.160547 | 5.336153 | -29,941.028536 |
7,560 | CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
5.3341 -1.2211 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 0.0283 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3811 1.2316 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 1.7094 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 1.2114 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 3.0173 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 4.2235 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 4.1844 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 5.3119 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 6.4878 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6023 6.5510 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 5.4185 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 7.9112 -2.0292 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 3.0196 2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 3.2004 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 3.1831 3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 2.9878 4.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 2.8084 5.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 2.8210 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 2.9720 6.4322 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 3.0741 1.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 4 1 0
4 6 1 0
5 4 2 0
6 21 1 0
6 14 1 0
7 12 1 0
7 6 1 0
8 7 2 0
9 10 2 0
9 8 1 0
10 11 1 0
11 12 2 0
13 10 1 0
14 19 1 0
15 14 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 20 1 0
19 18 2 0
M END
| 10,522 | 2.971285 | -2.558225 | -2.354243 | -6.492636 | -0.745592 | 5.747045 | -48,006.402714 |
7,563 | CC[C@](CN(C)C)(C(=O)OCc1ccccc1)c1ccccc1 | RDKit 3D
23 24 0 0 1 0 0 0 0 0999 V2000
1.3790 -1.1186 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 0.3613 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 1.1550 0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6564 2.6038 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 3.3119 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 4.4402 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 3.7260 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 1.1244 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 0.2901 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 0.2416 4.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 1.0146 4.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.8328 3.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 1.8795 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 0.5819 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 0.3943 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 0.3490 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 -0.0699 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6385 -1.5722 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0020 -2.3123 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1100 -3.7013 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8569 -4.3672 -1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 -3.6384 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3869 -2.2491 -2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 6
3 8 1 0
4 5 1 0
4 3 1 0
5 7 1 0
6 5 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
12 11 1 0
13 12 2 0
14 3 1 0
14 15 2 0
16 14 1 0
17 16 1 0
18 17 1 0
18 19 2 0
20 19 1 0
21 20 2 0
22 23 2 0
22 21 1 0
23 18 1 0
M END
| 10,528 | -0.652514 | 0.197527 | -1.580241 | -5.717112 | -0.261229 | 5.455883 | -26,731.859455 |
7,564 | C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CCC=C(C)C | RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
2.8333 -0.4229 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 0.3283 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 1.6300 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 2.6363 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 3.7638 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 4.9055 1.9988 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6250 5.6781 3.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1031 6.1130 3.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 7.2124 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5026 7.3175 1.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9210 7.0486 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 6.0612 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 5.9790 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 4.3428 2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -0.5148 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 2 0
3 4 1 0
5 4 1 0
6 5 1 0
6 14 1 1
6 7 1 0
7 8 1 6
9 8 1 0
10 9 1 1
10 11 1 0
11 7 1 0
12 10 1 0
12 6 1 0
13 12 2 0
15 2 1 0
M END
| 10,534 | 0.048387 | -0.118555 | 0.489915 | -6.087187 | 0.715659 | 6.802846 | -15,946.248744 |
7,565 | CCC1(CC)O[C]1[NH] | RDKit 3D
9 8 0 0 1 0 0 0 0 0999 V2000
-0.0731 0.2237 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 0.4736 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 0.0399 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -1.4020 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 -2.3600 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 0.9083 -2.5506 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7506 1.0713 -3.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 1.3311 -2.6927 N 0 0 0 0 0 2 0 0 0 0 0 0
6.1542 -0.3910 -0.9412 Br 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 8 1 0
6 3 1 0
7 6 1 0
7 3 1 0
M RAD 2 6 2 8 2
M END
| 10,535 | -4.898994 | 0.2014 | -0.948306 | -6.949788 | -0.152384 | 6.797404 | -79,992.944407 |
7,569 | OC[PH](CO)(CO)CO | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
1.2844 0.0923 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 0.1834 1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 0.0873 0.0124 P 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 -0.2152 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -1.4068 -2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 1.7206 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3532 2.6186 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 -1.2463 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 -1.0453 1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 2 1 0
3 6 1 0
3 8 1 0
4 3 1 0
5 4 1 0
7 6 1 0
8 9 1 0
M END
| 10,544 | -0.000679 | 0.00328 | 0.031703 | -11.758039 | -3.491221 | 8.266819 | -21,812.567732 |
7,570 | CC(C)[C@]12C=C[C@](C)(CC1)OO2 | RDKit 3D
12 13 0 0 1 0 0 0 0 0999 V2000
3.7490 -0.2031 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -0.0272 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 0.1668 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 1.1032 -0.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8615 1.2457 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 2.2554 -3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 2.7996 -2.6658 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6084 3.3628 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 2.4678 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 1.6592 -2.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 0.6515 -1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 3.7334 -3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
4 9 1 0
4 2 1 1
5 4 1 0
6 7 1 0
6 5 1 0
7 12 1 6
7 10 1 0
7 8 1 0
8 9 2 0
10 11 1 0
11 4 1 0
M END
| 10,545 | -2.23162 | 1.526268 | 0.484125 | -5.76065 | 0.103403 | 5.864053 | -14,722.201481 |
7,571 | CCCOP(=O)(OCCC)OCCC | RDKit 3D
14 13 0 0 0 0 0 0 0 0999 V2000
1.1743 -0.0209 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 1.0811 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 0.6866 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 1.7719 1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 1.9045 2.1808 P 0 0 0 0 0 0 0 0 0 0 0 0
6.1646 0.6287 2.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5953 2.9287 1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3861 2.4573 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3600 3.5578 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2367 3.1466 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 2.8459 3.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2634 2.7107 4.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8120 4.0246 5.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1744 4.4178 4.6676 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
4 5 1 0
5 6 2 0
5 11 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 12 1 0
12 13 1 0
14 13 1 0
M END
| 10,546 | -0.720551 | 0.62731 | -0.437867 | -7.578371 | 1.703433 | 9.281803 | -27,155.559963 |
7,572 | CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2 | RDKit 3D
11 12 0 0 1 0 0 0 0 0999 V2000
2.0315 -0.2086 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 0.1293 -0.4639 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9472 -1.0106 -1.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7838 -1.3537 -2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8946 -0.4572 -2.8765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5951 1.0385 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 1.2512 -1.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3057 2.5607 -0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 -0.8799 -4.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2961 -0.4383 -3.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 -2.3812 -4.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
3 2 1 0
3 4 1 6
5 9 1 6
5 6 1 0
5 4 1 0
5 3 1 0
6 7 1 0
7 8 1 1
7 2 1 0
9 10 1 0
11 9 1 0
M END
| 10,550 | 1.301149 | -0.994816 | -0.649674 | -6.922576 | 1.926566 | 8.849142 | -12,710.312905 |
7,574 | CC=C(C)C | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
0.9715 -0.0252 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -0.0230 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 -0.0029 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 0.0212 2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6823 -0.0028 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 5 1 0
3 4 1 0
M END
| 10,553 | -0.046147 | 0.00419 | 0.243636 | -6.114398 | 0.85988 | 6.974278 | -5,348.184109 |
7,575 | CC(C)CCl | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
0.9983 0.0481 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 0.1177 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 1.1329 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 0.4359 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 0.3300 1.5513 Cl 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 5 1 0
M END
| 10,554 | -2.23687 | 0.030308 | -0.516918 | -7.872254 | 0.756477 | 8.62873 | -16,818.114955 |
7,577 | C=C(C)CO | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
0.9826 0.0827 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 0.0288 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 -0.9323 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 1.1315 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 1.1771 2.1234 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
M END
| 10,557 | 0.3062 | -1.130623 | -0.578702 | -6.881759 | 0.391844 | 7.273603 | -6,324.768027 |
7,578 | CC(C)CS | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
0.9449 -0.0826 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4779 -0.1077 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -1.0559 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 1.3268 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 1.5385 -0.2471 S 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
M END
| 10,558 | -1.522992 | -0.619563 | 0.809614 | -6.362022 | 0.794572 | 7.156594 | -15,146.985847 |
7,580 | C=C(C)C(=C)C | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
1.1291 -0.4515 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 0.1064 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 -0.1218 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 0.8971 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 1.1251 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 1.4544 0.7607 C 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 2 0
6 4 1 0
M END
| 10,566 | 0.000552 | -0.001122 | 0.000493 | -6.117119 | -0.473478 | 5.643641 | -6,384.519216 |
7,582 | CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 | RDKit 3D
22 24 0 0 1 0 0 0 0 0999 V2000
3.2231 -0.9563 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -0.2805 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 1.0984 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -0.2008 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -0.9635 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 -0.9433 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 -1.9757 4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3794 -2.1054 5.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 -1.1781 5.7712 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1712 0.2825 5.4180 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6912 0.2820 3.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7238 0.4593 2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 0.7389 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3434 1.2706 5.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7175 0.6011 5.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8793 -0.4732 6.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 -1.2985 6.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0116 -2.7734 7.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 -0.7771 8.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 0.2126 8.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -1.5135 8.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 0.7692 6.2584 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 13 1 0
4 5 2 0
5 6 1 0
6 11 1 0
6 7 2 0
7 8 1 0
9 8 1 1
9 17 1 0
10 14 1 0
10 9 1 0
10 22 1 1
11 10 1 0
11 12 1 6
13 12 1 0
15 14 1 0
15 16 1 0
16 17 1 0
17 18 1 1
17 19 1 0
19 21 1 0
19 20 2 0
M END
| 10,569 | 0.155792 | -2.168584 | -3.677522 | -5.66541 | -0.302046 | 5.363364 | -25,323.838381 |
7,583 | C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)C(=O)CC[C@@H]12 | RDKit 3D
22 25 0 0 1 0 0 0 0 0999 V2000
2.7733 -0.4791 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 -0.2858 1.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9003 0.7514 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 2.1729 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 2.6987 1.5915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8625 1.6869 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 0.2867 2.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5793 -0.7113 3.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1364 -2.0023 2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 -2.6760 1.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6764 -1.6166 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7340 -2.2583 -0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7502 -3.7873 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -4.3537 1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1342 -3.6295 2.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6760 -4.7924 3.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 -5.9639 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 -5.8171 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 -6.6971 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 -4.3555 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -1.7934 -1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8505 3.0492 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 7 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
7 6 1 1
7 8 1 0
9 8 1 0
10 15 1 0
10 9 1 1
11 2 1 0
11 10 1 0
12 13 1 0
11 12 1 1
13 14 1 0
14 18 1 0
14 20 1 1
14 15 1 0
15 16 1 1
17 16 1 0
18 17 1 0
19 18 2 0
12 21 1 6
5 22 1 6
M END
| 10,570 | -0.912892 | -0.311028 | 1.492335 | -6.402839 | -0.481642 | 5.921197 | -26,333.712467 |
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