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
|
|---|---|---|---|---|---|---|---|---|---|---|
2,566 | O=CCCCC=O | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
0.9493 -0.0159 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -0.9767 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -2.4396 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -2.8837 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 0.0378 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 0.6161 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6784 0.9794 2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 2 0
5 1 1 0
5 6 1 0
6 7 2 0
M END
| 3,485 | -0.559034 | 0.512905 | -0.530574 | -6.887202 | -0.745592 | 6.14161 | -9,408.99754 |
2,567 | CC[C@@]1(c2ccccc2)CCC(=O)NC1=O | RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
1.2458 1.1251 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 0.1115 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 -0.5188 -1.2546 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1348 -1.4056 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 -2.6340 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 -3.4553 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 -4.6371 -0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 -2.7469 -1.3695 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 -1.3981 -1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -0.9870 -2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 0.5527 -2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 1.6376 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5276 2.5827 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 2.4612 -4.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 1.3842 -4.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 0.4406 -3.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 11 1 0
3 4 1 0
3 2 1 1
4 5 1 0
6 7 2 0
6 5 1 0
8 6 1 0
9 8 1 0
9 3 1 0
10 9 2 0
11 12 2 0
13 12 1 0
14 13 2 0
15 14 1 0
15 16 2 0
16 11 1 0
M END
| 3,487 | 2.223772 | 1.994114 | 0.776743 | -6.707606 | -0.881649 | 5.825958 | -19,310.560026 |
2,568 | NCC(=O)N[C@@H]1O[C@@H](CO[P@@]([O])(=O)O)[C@@H]([O])[C@@H]1O | RDKit 3D
18 18 0 0 1 0 0 0 0 0999 V2000
-0.7543 -2.2203 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 -2.0540 -2.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0979 -3.2139 -3.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2445 -2.4230 -4.7372 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5175 -1.1211 -4.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3180 -0.8318 -3.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 -0.0369 -5.2875 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 1.2167 -5.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 2.1407 -5.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 1.4584 -4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 2.8857 -4.6715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 -2.1366 -4.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -3.6879 -3.5158 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.2238 -3.2630 -0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -4.6031 0.0028 P 0 0 1 0 0 0 0 0 0 0 0 0
-2.6044 -4.0457 0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 -5.3671 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -5.4275 0.9943 O 0 0 0 0 0 1 0 0 0 0 0 0
1 14 1 0
2 1 1 1
3 2 1 0
4 5 1 0
4 3 1 0
5 6 1 0
6 2 1 0
5 7 1 6
8 7 1 0
8 10 1 0
9 8 2 0
10 11 1 0
4 12 1 1
3 13 1 6
14 15 1 0
15 17 1 6
15 16 2 0
15 18 1 0
M RAD 2 13 2 18 2
M END
| 3,490 | 4.162904 | 12.039123 | -11.060672 | 1.934729 | 5.562007 | 3.627278 | -36,116.98984 |
2,570 | COC(=O)N[C@H](C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O)C(C)(C)S[N][O] | RDKit 3D
26 26 0 0 1 0 0 0 0 0999 V2000
0.5482 -0.7784 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -0.4485 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 0.5415 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 0.0989 1.3384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1728 0.4956 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 1.6396 0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 -0.4793 1.4061 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 -0.2528 1.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2144 -1.5824 1.7413 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1490 -2.5689 0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5244 -1.9517 -0.8081 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9496 -0.6368 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0559 0.2786 0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4126 0.6798 0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0320 -1.9952 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8597 -1.7100 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9419 -3.7110 0.8775 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5768 -2.1626 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 1.2874 1.8079 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 1.2593 2.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 0.2535 3.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 2.5250 3.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 2.6154 4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -2.0386 -0.4044 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 -2.5621 -1.8084 N 0 0 0 0 0 2 0 0 0 0 0 0
2.1405 -3.5900 -2.3173 O 0 0 0 0 0 1 0 0 0 0 0 0
2 1 1 0
2 4 1 0
3 2 1 0
4 19 1 6
5 4 1 0
5 7 1 0
6 5 2 0
8 7 1 6
8 9 1 0
9 18 1 1
10 17 1 1
10 9 1 0
11 10 1 0
12 11 1 0
12 13 1 0
13 14 1 1
13 8 1 0
11 15 1 1
15 16 1 0
19 20 1 0
20 22 1 0
20 21 2 0
22 23 1 0
24 2 1 0
25 24 1 0
26 25 1 0
M RAD 2 25 2 26 2
M END
| 3,492 | 1.469667 | 2.589914 | -0.28287 | -6.473589 | -2.563312 | 3.910276 | -47,582.04528 |
2,571 | O=C(O)CNCP(=O)(O)O | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
2.2167 0.3234 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 1.3822 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 1.5305 2.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 2.1385 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 0.1216 -0.4770 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -0.2731 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -0.3136 -2.9960 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 -0.7131 -3.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 1.1437 -3.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 -1.2731 -3.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 2 1 0
5 1 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 7 1 0
M END
| 3,496 | -0.937066 | -1.817602 | -3.486389 | -7.006932 | 0.291162 | 7.298093 | -24,256.770727 |
2,572 | CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)NO)CC(C)C | RDKit 3D
28 29 0 0 1 0 0 0 0 0999 V2000
1.4667 -2.8969 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9537 -2.5097 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -1.6179 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 -1.8338 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -1.5474 0.3663 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0093 -0.6932 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 -0.3513 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0703 0.5901 1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 -1.1632 2.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4654 -1.0111 2.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6211 -2.8589 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 -3.4598 1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 -3.3187 -0.5607 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1001 -4.5098 -0.5380 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2322 -5.8070 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 -7.0823 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3255 -7.5811 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0061 -8.7744 0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1134 -9.0845 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7054 -10.1832 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6614 -10.2235 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 -9.1948 -3.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4567 -8.1056 -2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 -8.0344 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0311 -4.4021 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7396 -3.6749 -2.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1601 -5.1480 -1.6954 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0681 -5.2917 -2.8231 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
5 4 1 1
5 11 1 0
5 6 1 0
6 7 1 0
7 9 1 0
8 7 2 0
9 10 1 0
11 12 2 0
13 14 1 0
13 11 1 0
14 15 1 6
15 16 1 0
16 17 2 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 23 1 0
22 21 2 0
23 24 2 0
24 19 1 0
24 16 1 0
25 27 1 0
25 14 1 0
26 25 2 0
28 27 1 0
M END
| 3,498 | 0.12695 | -6.058606 | -0.574204 | -5.763371 | -0.560555 | 5.202817 | -35,344.909536 |
2,573 | Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O | RDKit 3D
29 34 0 0 0 0 0 0 0 0999 V2000
2.1374 0.4357 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3203 0.3866 0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 1.5200 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7534 2.8617 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 3.8228 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0741 3.4563 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4461 2.1188 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 1.1340 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4832 -0.3131 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 -1.2860 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2036 -2.6383 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 -3.0674 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2553 -4.3717 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 -5.6808 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 -6.7424 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -6.5097 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 -5.2141 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 -4.1528 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 -2.7711 0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 -2.1080 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 -0.7352 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -2.3003 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -2.5846 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -2.1179 -2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -1.7377 -3.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 -3.4519 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4667 -2.4199 -0.2822 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9672 -1.1343 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6365 -0.1216 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 4 2 0
3 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 8 2 0
8 9 1 0
8 3 1 0
9 21 2 0
10 9 1 0
10 11 2 0
11 12 1 0
12 20 2 0
12 13 1 0
13 18 2 0
13 14 1 0
14 15 2 0
15 16 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 21 1 0
20 19 1 0
21 2 1 0
22 19 1 0
23 22 1 0
24 23 1 0
25 24 3 0
26 11 1 0
27 26 1 0
28 27 1 0
28 10 1 0
29 28 2 0
M END
| 3,501 | -0.454523 | -3.967068 | 2.864369 | -5.483094 | -1.336079 | 4.147015 | -33,188.813276 |
2,575 | COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 | RDKit 3D
27 29 0 0 1 0 0 0 0 0999 V2000
1.2678 0.7185 -2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 0.2914 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -0.6537 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 -1.1003 -0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 -1.0427 -0.6581 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 -1.9656 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0545 -2.9928 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 -2.3146 -0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 -1.5262 -1.4596 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0286 -0.4352 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 -0.9587 -2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9086 -0.4740 -3.5224 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 0.4194 -4.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 0.5871 -5.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6144 -0.7311 -5.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6676 -1.5103 -4.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2126 -2.1300 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0002 -2.6023 1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5324 -1.3794 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4883 0.0580 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8137 0.3867 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 1.6976 2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4802 2.7065 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1622 2.3836 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1648 1.0734 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4951 4.3620 2.6302 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9380 2.0418 4.2481 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 5 1 0
3 4 2 0
5 6 1 0
7 6 1 0
8 7 1 0
8 17 1 0
9 10 1 0
9 8 1 0
10 5 1 0
9 11 1 1
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 16 1 0
16 12 1 0
17 18 2 0
19 17 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 27 1 0
23 26 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 20 1 0
M END
| 3,505 | 2.509729 | -0.127519 | -6.547686 | -6.288551 | -0.759198 | 5.529353 | -55,767.156369 |
2,577 | CCCN(CCc1ccccc1)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O | RDKit 3D
28 29 0 0 1 0 0 0 0 0999 V2000
5.4792 -1.1708 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 -0.0165 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 -0.5130 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 0.5357 -0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 0.9569 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 0.3874 -1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 -1.1241 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -1.8506 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -3.2454 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 -3.9412 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 -3.2315 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 -1.8355 -2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 1.1352 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 1.9989 -2.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7876 0.7019 -1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5071 1.3055 -2.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8252 2.8081 -2.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 3.0040 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7414 2.3906 -0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5083 0.9911 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4635 2.5241 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7373 3.5990 1.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7754 1.3608 1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5553 3.2823 -3.7484 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7778 1.0030 -3.9624 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4411 0.5835 -5.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6028 0.1943 -5.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6174 0.6378 -6.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
4 3 1 0
6 5 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 4 1 0
14 13 2 0
15 13 1 1
15 20 1 0
16 17 1 0
16 15 1 0
17 18 1 0
18 19 1 0
19 21 1 1
20 19 1 0
21 22 2 0
21 23 1 0
17 24 1 6
16 25 1 6
26 27 2 0
26 25 1 0
28 26 1 0
M END
| 3,509 | -4.417706 | -2.424606 | 0.306113 | -6.438214 | -0.326537 | 6.111677 | -35,919.154868 |
2,578 | CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2 | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
0.5696 -0.8463 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 -0.4977 -0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 0.9343 -0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0181 1.3912 -1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 0.5157 -2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6258 -0.9873 -2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 -1.3091 -0.9996 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2937 -1.1587 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 0.3049 -0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6880 1.2060 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0165 0.4000 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2023 0.7798 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3457 1.0909 -1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3537 0.8014 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2213 0.4758 2.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4454 0.5967 2.5826 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3858 1.0077 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7602 1.2638 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4328 1.6680 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7696 1.8167 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4132 1.5645 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7072 1.1534 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6322 0.3273 3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 10 1 6
4 3 1 0
5 6 1 0
5 4 1 0
7 6 1 6
7 8 1 0
7 2 1 0
8 9 1 0
9 10 1 0
9 11 1 1
12 11 1 0
12 14 1 0
13 12 2 0
14 15 2 0
15 16 1 0
16 23 1 0
17 18 2 0
17 16 1 0
19 18 1 0
20 19 2 0
21 20 1 0
21 22 2 0
22 14 1 0
22 17 1 0
M END
| 3,510 | 0.378938 | -0.69087 | 3.291717 | -5.366085 | -1.023148 | 4.342937 | -27,064.783669 |
2,580 | COC1=CC(=O)C[C@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
0.6563 1.3138 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 0.3350 -0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0480 1.0391 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 1.9631 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 2.9643 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 1.5641 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 0.4973 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -0.3956 1.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0457 -1.7109 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1154 -1.7413 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 -2.7803 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 -2.1935 1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -0.8499 1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -2.9391 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -4.3370 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 -4.9500 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -4.1773 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5174 -4.6747 0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -6.0802 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 -5.0286 3.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 -6.4437 3.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 -2.1758 3.1858 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 0.0393 3.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 0.7295 4.2644 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
4 6 1 0
5 4 2 0
6 7 2 0
7 23 1 0
8 9 1 0
8 13 1 1
8 7 1 0
9 11 1 0
10 9 2 0
11 17 1 0
11 12 2 0
12 14 1 0
13 12 1 0
14 15 2 0
14 22 1 0
15 20 1 0
16 15 1 0
17 16 2 0
18 19 1 0
18 17 1 0
20 21 1 0
23 24 1 0
M END
| 3,512 | -1.428665 | -7.535586 | 3.037941 | -6.152494 | -1.556491 | 4.596003 | -42,709.311232 |
2,581 | O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1 | RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-1.6084 1.0350 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 0.6718 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 1.0831 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 1.8871 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 2.2313 2.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 1.8202 2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 3.0615 3.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 3.4116 4.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 3.3529 4.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 0.7168 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 -0.3978 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -0.1561 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -0.9420 -1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 1.0899 -0.7036 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 1.6899 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 2.7998 0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -1.6282 -0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 -2.4022 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 -2.1929 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 -2.9923 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -4.0479 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 -4.2761 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -3.4618 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -5.1588 2.0351 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -2.5991 3.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 -1.8191 4.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -3.1519 4.0542 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 7 1 0
6 5 1 0
7 8 1 0
7 9 2 0
10 3 1 0
11 10 2 0
12 14 1 0
12 11 1 0
13 12 2 0
14 15 1 0
15 10 1 0
15 16 2 0
17 11 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 25 1 0
21 20 2 0
21 24 1 0
22 21 1 0
23 22 2 0
23 18 1 0
25 26 2 0
25 27 1 0
M CHG 2 7 1 8 -1
M END
| 3,513 | -1.15122 | -4.7413 | -4.979574 | -6.283109 | -2.712975 | 3.570134 | -47,063.787538 |
2,583 | Cc1ccc(C(C)C)cc2c(C)ccc1-2 | RDKit 3D
15 16 0 0 0 0 0 0 0 0999 V2000
3.5882 1.6422 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 0.4866 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 -0.6990 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -0.9264 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 -2.2401 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 -2.8884 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -1.9703 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 -2.2550 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -1.4616 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 -0.1429 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 0.6986 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -2.0904 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 -1.3589 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8942 -2.1998 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 -4.2970 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 7 1 0
3 4 1 0
4 5 2 0
6 5 1 0
6 15 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 2 1 0
12 9 1 0
12 13 1 0
14 12 1 0
M END
| 3,515 | -1.019508 | 0.366116 | -0.343137 | -4.835463 | -1.670779 | 3.164684 | -15,848.29863 |
2,585 | NC(N)=NCCN1CCCCCCC1 | RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
-2.0326 0.1364 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 -1.2830 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 -1.7092 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 -1.2979 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 -0.1619 0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 1.1580 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 1.4043 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 1.3056 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 -0.1736 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 -1.1351 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -1.0874 1.6568 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1053 -1.5740 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3588 -2.2985 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2564 -1.4061 2.0473 N 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 9 1 0
6 5 1 0
7 8 1 0
7 6 1 0
8 1 1 0
10 9 1 0
10 11 1 0
12 11 2 0
12 14 1 0
13 12 1 0
M END
| 3,518 | 1.332914 | -1.008071 | -0.880818 | -5.338874 | 1.431319 | 6.770193 | -16,688.564084 |
2,586 | NC(N)=NC(=O)Cc1c(Cl)cccc1Cl | RDKit 3D
15 15 0 0 0 0 0 0 0 0999 V2000
0.0875 -2.7869 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 -1.5007 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 -0.4507 -2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -0.6225 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -1.9409 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 -3.0139 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 -2.2935 0.6656 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 0.5246 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 0.7746 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 0.0654 -2.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2462 1.8335 -0.5425 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 2.1474 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1842 1.5901 -1.9114 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 3.1258 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 1.1531 -2.9984 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
5 7 1 0
6 5 1 0
9 8 1 0
9 11 1 0
10 9 2 0
12 11 2 0
12 14 1 0
13 12 1 0
15 3 1 0
M END
| 3,519 | 2.879308 | 1.992907 | -0.037577 | -6.465425 | -0.370075 | 6.09535 | -41,042.16994 |
2,590 | Nc1nc(=O)c2ncn([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H]4O[P@@](=O)(O)O[C@@H]43)c2[nH]1 | RDKit 3D
31 34 0 0 1 0 0 0 0 0999 V2000
1.1781 1.2273 2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7359 0.0421 2.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 -0.2369 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3405 0.8202 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 1.7791 1.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 3.0758 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6114 3.1579 -0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0993 4.4989 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0399 4.9440 -0.2730 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3587 3.8003 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 6.0993 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 7.2047 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 8.2626 0.3406 P 0 0 1 0 0 0 0 0 0 0 0 0
2.7978 8.7456 -0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 9.3679 1.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 7.5466 1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 6.5025 1.1678 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 5.1984 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 7.3573 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 6.4389 2.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 4.2084 -2.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 2.6290 -2.7630 P 0 0 2 0 0 0 0 0 0 0 0 0
-1.0494 2.1259 -2.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 2.1055 -1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 2.3005 -4.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 0.8319 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -0.3336 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 -1.3759 0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -1.4283 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -2.4000 2.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -0.2913 -1.4086 N 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 1 1 0
6 5 1 6
7 6 1 0
8 7 1 0
8 9 1 0
9 10 1 0
9 11 1 1
10 6 1 0
12 13 1 0
12 11 1 0
13 14 2 0
13 15 1 0
13 16 1 0
17 16 1 0
17 20 1 0
18 17 2 0
19 17 1 0
8 21 1 6
22 25 1 6
22 21 1 0
22 24 1 0
23 22 2 0
7 24 1 6
26 4 1 0
27 26 1 0
27 28 2 0
28 29 1 0
29 3 1 0
29 30 2 0
31 27 1 0
M END
| 3,523 | 4.976371 | 15.908514 | -4.342362 | -5.379691 | -0.642189 | 4.737502 | -72,530.955072 |
2,592 | Nc1nc(=O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1 | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
1.1365 1.0489 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -0.0978 1.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -0.5098 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 0.4291 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 1.4427 0.4465 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 2.6076 0.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4145 3.9349 -0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6023 4.5013 1.4144 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9664 3.8808 1.8499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3002 2.8762 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 4.8905 1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 5.5950 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 5.9032 1.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 3.7948 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 3.7129 -1.8520 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 2.9212 -2.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 3.2202 -1.7504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5826 5.2474 -2.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0130 0.2957 -1.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 -0.8785 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0902 -1.8241 -1.4788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 -1.7266 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 -2.5987 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -0.9507 -3.5754 N 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 1 1 0
6 5 1 1
6 10 1 0
7 6 1 0
7 8 1 0
8 13 1 6
8 9 1 0
9 11 1 6
10 9 1 0
12 11 1 0
7 14 1 1
15 17 1 0
15 14 1 0
16 15 2 0
18 15 1 0
19 4 1 0
20 19 1 0
20 21 2 0
21 22 1 0
22 3 1 0
22 23 2 0
24 20 1 0
M END
| 3,525 | 5.106677 | 7.890009 | -5.421039 | -5.847727 | -0.163268 | 5.684458 | -43,713.643012 |
2,593 | NC(N)=NCCCCCCCCNCCCCCCCCN=C(N)N | RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
2.7651 0.2293 1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 1.4285 2.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2158 1.5791 3.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 2.8005 4.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 2.7267 4.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.5778 5.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 1.4912 5.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 2.3151 5.1929 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 0.4759 6.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 0.0878 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 -1.1564 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 -1.1740 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 -2.3487 -0.9683 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7567 -2.4115 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3644 -2.9181 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8922 -3.0427 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5099 -3.5654 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0466 -3.6244 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6595 -4.6321 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1870 -4.7143 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8059 -5.7146 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2504 -5.7523 -0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9624 -6.3072 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5220 -7.0347 -2.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3612 -6.2229 -1.0069 N 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 2 0
7 9 1 0
8 7 1 0
10 1 1 0
11 12 1 0
11 10 1 0
13 12 1 0
14 13 1 0
14 15 1 0
16 15 1 0
16 17 1 0
17 18 1 0
19 20 1 0
19 18 1 0
21 22 1 0
21 20 1 0
23 25 1 0
23 22 2 0
24 23 1 0
M END
| 3,526 | -1.849344 | 0.037823 | -2.048256 | -5.719833 | 1.398665 | 7.118498 | -29,765.730358 |
2,594 | C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)[C]([C](O)c3ccc(O)c(O)c3)C1=O)C2=O | RDKit 3D
44 46 0 0 1 0 0 0 0 0999 V2000
0.8957 -3.4343 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -2.2435 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -2.2673 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -3.4323 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -3.1142 -2.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7628 -3.0196 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -4.3548 -1.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0797 -5.2890 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -5.0436 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 -6.3801 -1.1356 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8251 -7.4338 -0.2474 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6275 -7.9134 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 -7.8554 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 -8.3445 1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 -8.9194 3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -9.0040 3.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 -8.5167 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 -9.3927 4.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 -8.3411 1.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 -8.1324 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 -6.2437 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3267 -6.8861 -2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 -5.3390 -3.4970 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3242 -4.9202 -3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 -4.9198 -4.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -3.9548 -3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -4.2060 -3.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 -3.0912 -4.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 -6.1599 -4.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 -7.4563 -4.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -8.7095 -4.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -9.0888 -4.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -9.8834 -4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 -3.9791 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 -5.0817 -1.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3510 -6.2438 -2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0679 -5.9114 -3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2514 -6.3789 -3.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1531 -7.3192 -3.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7827 -5.9760 -5.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3603 -4.4781 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 -4.8551 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1073 -3.4554 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -0.9571 2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2 44 1 0
2 1 1 0
3 2 2 0
4 3 1 0
5 6 1 0
5 4 1 1
7 6 1 0
7 34 1 1
7 8 1 0
8 9 2 0
10 21 1 0
10 8 1 0
10 11 1 0
11 20 1 0
11 12 1 0
12 17 1 0
13 12 2 0
13 14 1 0
14 19 1 0
14 15 2 0
15 16 1 0
15 18 1 0
17 16 2 0
22 21 2 0
23 29 1 6
23 24 1 0
23 21 1 0
24 7 1 0
25 24 2 0
26 23 1 0
26 5 1 0
27 26 1 0
28 26 1 0
29 30 1 0
31 30 2 0
32 31 1 0
33 31 1 0
35 34 1 6
35 41 1 0
36 35 1 0
37 36 1 0
38 37 2 0
38 39 1 0
40 38 1 0
41 42 2 0
43 41 1 0
M RAD 2 10 2 11 2
M END
| 3,531 | 0.371082 | 0.770377 | -0.2292 | -6.002832 | -2.231334 | 3.771498 | -52,502.327863 |
2,595 | O=C(O)C1=CCCNC1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.9945 1.1515 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5118 1.3306 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 0.3465 0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 -1.0209 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 -1.3005 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -0.3018 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 -2.7427 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -3.6145 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 -3.0573 -0.4605 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
5 6 2 0
5 7 1 0
5 4 1 0
6 1 1 0
7 8 2 0
9 7 1 0
M END
| 3,532 | -1.961336 | 4.385496 | -0.793493 | -6.255897 | -1.17009 | 5.085808 | -11,952.203771 |
2,597 | Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1 | RDKit 3D
25 28 0 0 0 0 0 0 0 0999 V2000
1.3483 -0.6296 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 -0.4618 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 -1.3397 -1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0154 -1.0924 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 -1.2796 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3366 -0.4184 0.2939 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 -0.1926 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 0.7581 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 1.0205 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 0.3616 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -0.5675 2.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -0.8537 2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5696 0.7855 3.0659 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5592 -0.7299 2.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1830 -0.8771 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0060 -1.9880 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2215 -2.9364 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6180 -2.8180 3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7593 -1.7002 3.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1909 -1.7228 5.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 -2.6767 6.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3312 -3.6596 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8965 -3.7951 4.5410 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6414 -4.5870 6.6914 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2936 -0.8008 5.6973 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 7 1 0
6 5 1 0
7 12 1 0
8 7 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 13 1 0
12 11 2 0
14 13 1 0
14 19 1 0
15 14 2 0
16 15 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 23 1 0
19 20 1 0
20 25 1 0
20 21 2 0
22 21 1 0
22 24 1 0
23 22 2 0
M END
| 3,534 | -2.75127 | 0.278931 | -0.656295 | -5.371527 | -1.145599 | 4.225928 | -39,307.890273 |
2,598 | CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
3.0802 0.0321 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6841 0.3497 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 1.7679 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1421 0.3413 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2814 -0.7174 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1904 -0.4141 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 -1.4005 2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -2.7371 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -3.0658 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 -2.0672 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 -4.0645 3.4791 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7020 -3.7079 3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -4.1563 2.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9000 -3.9937 2.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4949 -3.4060 3.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7172 -2.9458 4.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2878 -3.0842 4.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -2.5365 5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2927 -2.0111 7.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6434 -1.9716 6.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3892 -2.3866 5.8977 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2884 -1.4681 8.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -2.4855 6.1098 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
2 3 1 0
2 5 1 0
5 6 2 0
6 7 1 0
8 7 2 0
8 11 1 0
9 8 1 0
10 5 1 0
10 9 2 0
11 12 1 0
12 17 2 0
13 14 2 0
13 12 1 0
14 15 1 0
15 16 2 0
16 21 1 0
17 16 1 0
17 18 1 0
18 23 1 0
18 19 2 0
20 19 1 0
20 22 1 0
21 20 2 0
M END
| 3,537 | -1.687347 | 1.808437 | -1.097462 | -5.442277 | -1.210907 | 4.23137 | -35,788.32151 |
2,599 | CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3 | RDKit 3D
22 25 0 0 0 0 0 0 0 0999 V2000
1.2802 0.3594 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 -0.0795 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2863 -0.9003 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 -1.3642 -0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 -0.5694 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4557 0.9049 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4229 1.7470 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2776 3.1047 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2301 3.6519 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 2.8613 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 1.4648 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 0.5297 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 5.0182 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4159 5.3338 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0856 4.1158 -1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8702 -1.2359 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9232 -0.6977 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1381 -1.3613 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3493 -2.5979 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2987 -3.1446 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 -2.4771 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5474 -3.2911 0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 12 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 16 1 0
5 6 1 0
6 11 2 0
7 8 2 0
7 6 1 0
8 9 1 0
9 13 1 0
9 10 2 0
11 10 1 0
11 12 1 0
14 13 1 0
15 14 1 0
15 8 1 0
16 17 2 0
17 18 1 0
19 22 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
M END
| 3,538 | 2.518907 | 2.817204 | 0.4578 | -5.202817 | -0.987773 | 4.215044 | -26,435.534748 |
2,600 | C[C@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3 | RDKit 3D
22 25 0 0 1 0 0 0 0 0999 V2000
0.8514 0.0681 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 0.0918 -0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0431 -0.3561 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 -0.0477 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4695 -1.0868 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8021 -0.7371 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2064 0.5909 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 1.6262 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 1.2954 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 2.3872 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 2.4364 -0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 1.4117 0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 3.5277 -2.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 4.7735 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 5.8419 -3.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 5.7093 -4.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 4.4676 -4.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 3.4024 -3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 6.8010 -5.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5804 0.6485 -1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0347 -0.6842 -1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9018 -1.5604 -1.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 12 1 0
3 2 1 0
4 5 2 0
4 3 1 0
6 5 1 0
7 6 2 0
8 7 1 0
8 9 2 0
9 10 1 0
9 4 1 0
10 11 2 0
11 12 1 0
13 14 2 0
13 10 1 0
15 14 1 0
16 15 2 0
17 16 1 0
17 18 2 0
18 13 1 0
19 16 1 0
20 7 1 0
20 21 1 0
22 6 1 0
22 21 1 0
M END
| 3,539 | -0.684104 | -0.298296 | -1.707638 | -4.870838 | -0.74015 | 4.130688 | -26,468.320595 |
2,601 | O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 | RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
3.0630 0.5631 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 1.1530 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 2.4780 -2.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 3.2245 -2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 4.5366 -3.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 5.0206 -3.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 4.3260 -3.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 3.1055 -3.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 2.5796 -2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 1.2857 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8382 3.3960 -2.7651 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8732 2.4114 -2.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9128 4.0776 -4.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6922 4.6146 -1.5955 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6519 5.7328 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9828 5.4210 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7377 4.9998 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6596 6.0993 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2916 5.5831 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0158 5.7994 3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7208 5.3449 5.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6363 5.6353 6.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4167 5.2309 7.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2577 4.5204 7.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 4.2163 6.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 4.6297 5.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 3.9551 9.6351 Br 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 9 1 0
5 4 1 0
6 7 1 0
6 5 2 0
7 8 2 0
8 3 1 0
9 10 2 0
10 1 1 0
11 9 1 0
11 12 2 0
11 14 1 0
13 11 2 0
15 14 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 26 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 27 1 0
25 24 1 0
26 25 2 0
M END
| 3,541 | 0.940411 | 0.406774 | 2.365126 | -6.231407 | -1.923845 | 4.307562 | -110,501.598659 |
2,604 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
0.0085 -0.1423 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 -0.1402 -2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 0.8329 -2.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 2.2251 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 2.9758 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 2.1544 -0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 1.2356 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 2.2711 1.5544 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 0.9394 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 2.9741 1.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 3.3055 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 2.6483 2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 3.3466 2.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 4.7000 2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 5.4058 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 4.7213 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 5.5221 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 6.8757 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 7.5321 1.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 6.8089 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 3 1 0
2 1 1 0
4 3 1 0
4 5 1 0
5 6 1 0
6 8 1 0
7 6 1 0
8 10 2 0
8 11 1 0
8 9 2 0
11 12 2 0
12 13 1 0
14 13 2 0
15 14 1 0
16 11 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 19 1 0
19 20 2 0
20 15 1 0
M END
| 3,547 | -3.526443 | -0.431009 | -1.86995 | -5.983784 | -1.948335 | 4.035448 | -34,192.061414 |
2,605 | c1cc(S[C@H]2CCCNCC2)c2ccncc2c1 | RDKit 3D
18 20 0 0 1 0 0 0 0 0999 V2000
-1.6171 1.2336 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 -0.2115 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 -0.4989 -0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3895 0.2223 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 1.7375 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 2.1128 -2.3835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 2.2420 -1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -0.1582 1.3585 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -1.0598 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 -2.4439 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 -3.1992 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -2.5612 2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 -1.1458 2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -0.3711 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 1.0403 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 1.5885 2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7193 0.8623 2.7061 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5985 -0.4473 2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 8 1 1
4 3 1 0
5 4 1 0
6 7 1 0
6 5 1 0
7 1 1 0
8 9 1 0
9 10 2 0
9 14 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 18 2 0
14 15 2 0
14 13 1 0
15 16 1 0
16 17 2 0
18 17 1 0
M END
| 3,548 | -1.516405 | -3.014006 | -1.62756 | -5.719833 | -1.594587 | 4.125246 | -29,663.667488 |
2,609 | FC(F)(F)[CH]Br | RDKit 3D
7 5 0 0 0 0 0 0 0 0999 V2000
1.2039 -0.2067 -0.2454 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5245 -1.5514 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -1.4051 0.7297 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 -2.3972 -0.8711 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 -2.2303 1.1151 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 0.7690 1.8661 Cl 0 0 0 0 0 15 0 0 0 0 0 0
2.7202 -0.0666 -0.5886 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 5 1 0
4 2 1 0
7 1 1 0
M RAD 1 1 2
M END
| 3,562 | -0.708864 | 0.72637 | -0.363083 | -8.372943 | -1.71976 | 6.653184 | -92,798.883858 |
2,610 | O=C1CN2CCO[C@@]2(c2ccccc2F)c2cc(Br)ccc2N1 | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
1.7446 0.2943 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 0.0427 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 0.1712 0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8819 0.0560 -0.4728 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0823 -0.2495 -1.6870 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 -0.0602 -2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 -0.9608 -3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0245 -0.6232 -3.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7649 -2.1924 -2.3278 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2535 -2.1303 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8257 -1.1140 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 -1.1424 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1235 -2.1534 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5627 -3.1532 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1188 -3.1296 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7137 -2.1698 3.5003 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 1.3911 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 1.4182 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7633 2.6119 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 3.8296 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 3.8426 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 2.6403 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7256 2.7270 -0.1252 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 17 1 6
4 11 1 0
4 3 1 0
5 6 1 0
5 1 1 0
5 4 1 0
7 6 1 0
7 9 1 0
8 7 2 0
9 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 16 1 0
14 13 1 0
15 14 2 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
22 23 1 0
M END
| 3,563 | -2.966449 | 0.98769 | -1.228851 | -6.416445 | -0.848995 | 5.567449 | -97,685.222232 |
2,612 | CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O | RDKit 3D
27 32 0 0 0 0 0 0 0 0999 V2000
4.2261 -1.2024 2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 -1.2744 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 -0.9185 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 0.3599 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 1.5334 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 2.6896 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 2.6823 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2580 1.5153 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 0.3371 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 -1.0210 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 -1.6960 -3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -3.0580 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 -3.7988 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 -5.1716 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 -6.3059 -2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 -7.4959 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 -7.5734 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -6.4646 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 -5.2730 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -4.0385 0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 -3.1253 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 -1.7616 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3102 -3.4747 -4.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -4.5623 -4.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -2.3137 -5.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -1.1974 -4.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -0.0835 -5.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
4 5 2 0
6 5 1 0
7 6 2 0
8 7 1 0
8 9 2 0
9 4 1 0
10 9 1 0
10 22 2 0
11 12 2 0
11 10 1 0
12 13 1 0
13 14 1 0
13 21 2 0
14 19 2 0
15 14 1 0
15 16 2 0
16 17 1 0
17 18 2 0
19 20 1 0
19 18 1 0
21 20 1 0
22 21 1 0
22 3 1 0
23 12 1 0
24 23 2 0
25 26 1 0
25 23 1 0
26 11 1 0
27 26 2 0
M END
| 3,570 | 2.158887 | 0.086716 | 6.179941 | -5.439556 | -1.937451 | 3.502105 | -31,624.166474 |
2,613 | C=C1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)CCC=C(C)[C@@H]21 | RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
1.2817 -0.0475 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 -0.5568 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 -1.2799 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7010 -1.8571 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7557 -1.7323 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 -0.3763 -2.2816 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7214 -0.3039 -1.8352 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9478 0.8908 -2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1390 1.1530 -3.9153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5943 0.9273 -4.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 -0.3404 -3.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 2.6130 -3.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 3.3500 -4.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 3.1895 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0523 4.3454 -2.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 2.1560 -1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 0.7626 -1.6989 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
5 4 1 0
6 7 1 0
6 5 1 0
6 17 1 1
7 2 1 1
8 7 1 0
8 16 1 1
9 8 1 0
9 10 1 1
10 11 1 0
11 6 1 0
12 9 1 0
12 14 1 0
13 12 2 0
14 15 2 0
14 16 1 0
M END
| 3,575 | -0.241499 | -3.732515 | -2.407093 | -6.28583 | -1.221791 | 5.064039 | -19,975.207714 |
2,614 | CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](CC[C@@H]3/C(=C(/CCC=C(C)C)C(=O)O)[C@H](OC(C)=O)C[C@@]32C)[C@@H]2[CH][CH]C(=O)[C@H](C)[C@H]21 | RDKit 3D
40 43 0 0 1 0 0 0 0 0999 V2000
5.8653 3.2215 -4.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 2.6763 -3.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7908 3.6347 -2.3543 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2128 2.9718 -0.9605 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7640 1.6717 -1.4702 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8018 0.8573 -1.9818 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7512 1.2612 -3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2910 0.8457 -4.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1719 3.8958 -0.1915 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8214 3.1699 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8541 2.9758 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3653 4.3433 2.6903 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2307 4.1443 3.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 3.9415 5.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0442 3.8300 5.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 5.1908 6.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 6.0217 7.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2173 6.4038 8.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 6.0495 9.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2594 7.2568 9.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6201 3.8238 5.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7189 3.8837 5.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5129 3.6075 7.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 4.2296 2.9024 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2898 4.6816 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7301 5.2569 1.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5527 5.2795 0.2150 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6085 5.8265 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 6.9837 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 4.9211 -2.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7446 5.7538 -3.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 6.4522 -3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9291 6.3491 -3.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 7.3509 -4.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7269 6.2941 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 6.6814 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 2.9074 2.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 2.8665 2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 3.8467 2.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 1.4478 2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 1
3 30 1 0
3 4 1 0
4 9 1 0
4 5 1 6
6 5 1 0
7 2 1 0
7 6 1 0
8 7 2 0
9 27 1 0
9 10 1 1
10 11 1 0
12 11 1 6
12 13 1 0
13 14 2 0
14 21 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 20 1 0
18 19 1 0
21 23 1 0
22 21 2 0
24 13 1 0
25 26 1 0
25 24 1 0
26 36 1 1
26 12 1 0
27 35 1 1
27 26 1 0
28 29 2 0
28 27 1 0
30 28 1 0
30 31 1 6
32 33 2 0
32 31 1 0
34 32 1 0
24 37 1 6
38 40 1 0
38 37 1 0
39 38 2 0
M RAD 2 5 2 6 2
M END
| 3,576 | -1.657021 | -0.151079 | 3.010295 | -6.220523 | -1.689827 | 4.530696 | -50,242.964473 |
2,616 | CCCCC/C=C/C[C@@H]1O[C@@H]1[C@H](O)/C=C/C/C=C/CCCC(=O)O | RDKit 3D
24 24 0 0 1 0 0 0 0 0999 V2000
6.7722 4.4730 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3235 5.8759 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8132 6.0523 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1895 5.8548 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5407 6.8703 -2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0032 6.6950 -3.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2134 6.4053 -4.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6902 6.2069 -6.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3690 4.8057 -6.6435 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0816 4.4027 -7.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2360 4.5934 -8.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 5.3260 -7.4752 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2368 4.9971 -8.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 4.0342 -8.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 3.5846 -10.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 2.2935 -10.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 2.1285 -10.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4756 0.8906 -11.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2752 0.2139 -10.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2123 1.1578 -9.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2959 1.7735 -10.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8092 1.1711 -11.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6907 3.0257 -9.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 5.1051 -6.3495 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
6 5 1 0
7 6 2 0
8 7 1 0
9 8 1 6
10 9 1 0
10 11 1 6
11 9 1 0
12 10 1 0
12 24 1 1
13 12 1 0
14 13 2 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
18 19 1 0
19 20 1 0
21 23 1 0
21 20 1 0
22 21 2 0
M END
| 3,587 | -4.353919 | 2.405134 | 4.68462 | -6.5008 | -0.198643 | 6.302157 | -29,448.37485 |
2,618 | C[C@H](N)CCCC(C)(C)O | RDKit 3D
10 9 0 0 1 0 0 0 0 0999 V2000
0.1140 0.5441 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 0.1985 -0.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4316 1.2686 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 2.6503 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 3.6243 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6252 4.9894 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 5.7672 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6256 5.8237 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1989 4.6831 -1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 -1.1504 0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 10 1 0
2 3 1 0
4 3 1 0
4 5 1 0
6 5 1 0
6 8 1 0
7 6 1 0
9 6 1 0
M END
| 3,590 | 0.495447 | 2.316016 | 1.12499 | -6.106235 | 1.736086 | 7.842321 | -12,143.514002 |
2,619 | CC(=O)Oc1ccc2c3c1O[C@@H]1[C@H](OC(C)=O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]314 | RDKit 3D
27 31 0 0 1 0 0 0 0 0999 V2000
3.6130 3.3440 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 2.7326 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 2.9305 -3.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3788 1.9147 -1.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2827 1.2963 -2.9496 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2794 -0.2056 -2.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8698 -0.7216 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 0.2471 -0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3911 -0.2165 0.5256 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6938 1.0110 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6884 2.3787 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5167 2.4329 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 1.2444 -1.4751 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7045 1.8588 -2.7200 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7079 3.3111 -2.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1287 3.5726 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1211 4.7929 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4226 4.7980 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6685 3.6134 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8523 5.9800 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5678 6.4532 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 5.9342 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4746 7.6953 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7908 0.6000 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 -0.8267 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6551 -0.8732 0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8469 -2.1914 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
2 1 1 0
3 2 2 0
5 14 1 0
5 6 1 0
5 4 1 1
6 7 2 0
8 7 1 6
8 9 1 0
9 10 1 1
11 19 2 0
11 10 1 0
12 11 1 0
13 24 1 6
13 8 1 0
13 12 1 0
14 15 1 1
14 13 1 0
15 16 1 0
16 17 1 0
16 12 2 0
17 18 2 0
18 19 1 0
20 21 1 0
20 17 1 0
21 22 2 0
23 21 1 0
24 25 1 0
25 26 1 0
26 9 1 0
26 27 1 0
M END
| 3,592 | 1.914728 | -2.196991 | 1.441419 | -5.610988 | -0.342863 | 5.268124 | -33,876.203787 |
2,620 | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O | RDKit 3D
22 24 0 0 1 0 0 0 0 0999 V2000
1.3536 -0.1071 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 0.0421 1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 1.2513 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 1.3026 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 2.4700 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 3.5941 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 3.5358 2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 2.3672 2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 4.8258 1.7266 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5827 4.8628 2.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3596 6.1649 3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4783 6.2184 3.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6980 7.3184 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 8.6181 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 9.7374 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 9.5711 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 8.3080 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 7.1977 1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 5.9886 1.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 10.6275 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4843 8.7876 3.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 0.2155 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 8 2 0
4 5 2 0
4 3 1 0
5 6 1 0
9 6 1 1
6 7 2 0
8 7 1 0
9 10 1 0
10 11 1 0
11 12 2 0
13 14 2 0
13 11 1 0
14 21 1 0
15 14 1 0
16 15 2 0
17 16 1 0
17 18 2 0
18 13 1 0
19 9 1 0
19 18 1 0
20 16 1 0
22 4 1 0
M END
| 3,593 | -4.079156 | -1.531773 | 0.149491 | -5.757929 | -1.379617 | 4.378312 | -29,101.664332 |
2,623 | Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl | RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
-2.4130 1.8816 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 1.0513 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 -0.3082 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 -0.8591 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 -0.0068 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1564 1.3532 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0697 2.4250 1.8931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 -0.6451 1.3258 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -2.3316 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3391 -3.2266 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2234 -3.2427 2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 -4.0740 3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -4.9113 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -4.9306 2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 -4.0990 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -4.1787 0.0793 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -6.0133 2.6091 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -4.0558 4.9665 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 -2.4452 2.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 -1.1261 -0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9890 1.7117 0.0987 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
3 2 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 8 1 0
6 7 1 0
9 4 1 0
9 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 18 1 0
14 17 1 0
14 13 1 0
15 14 2 0
16 15 1 0
19 11 1 0
20 3 1 0
21 2 1 0
M END
| 3,598 | -3.499209 | 0.315988 | 0.232576 | -6.443656 | -1.137436 | 5.30622 | -92,807.20617 |
2,625 | O[Si@](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1 | RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
0.1365 -4.4384 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 -3.3033 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 -1.9477 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -1.9656 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8197 -3.1265 -2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 -4.4865 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 -1.8609 0.3392 Si 0 0 1 0 0 4 0 0 0 0 0 0
-2.5148 -0.2614 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -0.1387 2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 0.1005 2.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1822 0.3007 4.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3781 1.1458 4.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 0.4485 3.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8864 -0.8425 4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -1.7330 4.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 -0.9363 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5646 -1.9603 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 -1.1343 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 -1.1955 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1555 -2.1055 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8081 -2.9454 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 -2.8632 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4030 -2.1747 -1.9551 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -3.0932 1.4821 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 6 1 0
5 4 1 0
6 1 1 0
7 4 1 0
7 8 1 0
7 24 1 1
8 9 1 0
10 9 1 0
10 11 1 0
11 12 1 0
11 16 1 0
13 12 1 0
13 14 1 0
15 14 1 0
15 16 1 0
17 22 1 0
17 7 1 0
18 17 2 0
19 18 1 0
19 20 2 0
20 21 1 0
21 22 2 0
23 20 1 0
M END
| 3,603 | 0.947025 | -0.734506 | -1.341089 | -5.134788 | -0.348306 | 4.786483 | -35,395.759424 |
2,626 | CN(C)C.CN(C)C | RDKit 3D
14 11 0 0 0 0 0 0 0 0999 V2000
-0.1012 -0.8504 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -1.0670 0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 -1.2244 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7524 -2.2669 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 1.6210 -0.6019 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1769 1.3771 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9542 2.6499 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4691 2.4893 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2465 3.7624 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6694 3.5165 -1.4944 C 0 0 0 0 0 3 0 0 0 0 0 0
10.1492 6.2557 -2.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6154 6.0741 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7307 6.4535 -4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7334 7.4133 -1.9483 C 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 6 1 0
7 8 1 0
7 6 1 0
9 10 1 0
9 8 1 0
11 12 1 0
11 14 1 0
13 11 1 0
M RAD 2 5 2 10 2
M END
| 3,604 | -0.044919 | -0.091032 | 0.025208 | -12.362132 | -10.691353 | 1.670779 | -15,894.113361 |
2,629 | CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O | RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
0.2955 0.0631 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -0.0875 0.0944 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9336 -1.5604 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -2.4795 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -1.8091 -1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 -0.9073 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7164 -1.2781 -3.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 0.4164 -2.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.8489 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 1.9746 -1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 1.3971 -3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 0.3642 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -0.3480 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 0.0346 2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 1.1733 3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 2.2526 2.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 1.6774 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 12 1 0
3 2 1 0
3 4 2 0
5 3 1 0
6 8 1 0
6 5 1 0
7 6 2 0
8 9 1 0
9 2 1 0
10 9 2 0
11 8 1 0
12 13 2 0
12 17 1 0
13 14 1 0
14 15 1 0
16 15 1 0
17 16 1 0
M END
| 3,608 | 1.006902 | 1.048962 | 0.779615 | -6.650463 | -1.281656 | 5.368806 | -21,827.147214 |
2,630 | CCCCCCc1ccc(O)cc1O | RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
1.0102 -0.2004 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -0.1616 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 0.9996 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 1.0456 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 2.2008 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3870 2.2391 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 3.3620 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9361 4.6876 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3058 5.7236 -3.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5627 5.4506 -4.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4569 4.1429 -5.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0903 3.1286 -4.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9259 6.4276 -5.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6990 5.0445 -1.2145 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
7 8 2 0
7 6 1 0
8 14 1 0
9 8 1 0
10 9 2 0
11 10 1 0
11 12 2 0
12 7 1 0
13 10 1 0
M END
| 3,610 | -0.551398 | -0.751203 | 1.36792 | -5.572892 | 0.277556 | 5.850448 | -16,832.065883 |
2,631 | CC(C)C1=CC(=O)[C](O)[CH][CH][CH]1 | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
1.3580 0.2042 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -0.0720 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -1.2627 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 1.1631 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 1.8841 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6097 3.0389 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 3.8351 2.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8257 3.3463 0.2657 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3698 2.5871 -0.7544 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5383 1.5302 -1.2279 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2000 1.8192 -1.1388 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4959 4.4024 0.7401 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
4 5 2 0
5 6 1 0
6 7 2 0
8 12 1 0
8 6 1 0
9 8 1 0
10 11 1 0
10 9 1 0
11 4 1 0
M RAD 4 8 2 9 2 10 2 11 2
M END
| 3,611 | -0.982288 | -2.945061 | -1.246412 | -5.964736 | -2.076229 | 3.888507 | -14,656.979096 |
2,633 | C[C@H](N)Cc1cnc[nH]1 | RDKit 3D
9 9 0 0 1 0 0 0 0 0999 V2000
2.9133 -1.0371 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 0.0980 -0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9051 -0.3159 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 0.7175 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 1.6710 3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 2.4427 3.8601 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 1.9716 3.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 0.9323 2.8088 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 1.3244 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 8 1 0
4 5 2 0
5 6 1 0
7 6 2 0
8 7 1 0
9 2 1 0
M END
| 3,615 | -1.562485 | -2.865778 | -0.668115 | -5.959293 | 0.742871 | 6.702164 | -10,871.144272 |
2,635 | CN1[CH]C=CC=C1.O=C=O | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
1.1679 0.3262 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 0.2826 -0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3325 1.5059 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6719 1.5437 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 0.2980 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 -0.8610 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -0.9704 -0.2570 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9723 -3.4739 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 -3.7274 -1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6179 -3.3083 0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
4 3 2 0
5 4 1 0
6 7 1 0
6 5 2 0
7 2 1 0
8 10 2 0
9 8 2 0
M RAD 1 7 2
M END
| 3,620 | 0.631876 | 4.654155 | 0.205266 | -5.123904 | -1.178253 | 3.945651 | -12,955.419171 |
2,636 | CN1C=CCC=C1C(=O)O | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
0.9319 0.3533 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 0.1456 -0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 1.2571 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 1.1894 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -0.0602 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -1.1993 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 -1.0941 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 -2.4090 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 -3.4303 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 -2.3182 -0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 7 1 0
3 4 2 0
4 5 1 0
5 6 1 0
7 6 2 0
8 7 1 0
8 9 2 0
10 8 1 0
M END
| 3,621 | -0.266142 | 4.543785 | -0.458808 | -12.23696 | -7.094008 | 5.142952 | -12,967.04104 |
2,637 | CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2 | RDKit 3D
20 22 0 0 1 0 0 0 0 0999 V2000
-0.3106 -0.1354 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 -1.2758 -1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 -1.1528 -0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4972 -2.5700 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 -3.0329 -2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -1.8323 -2.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2626 -0.8040 -3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6055 -0.2058 -3.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7039 -0.0407 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 -1.0716 -3.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1652 -0.9519 -4.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -0.2066 -5.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3864 -1.8388 -5.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0817 -3.3121 -4.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4266 -3.9295 -3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 -5.2750 -3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 -6.0158 -4.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1415 -5.4057 -5.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -4.0610 -5.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7883 -1.5934 -6.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 4 1 6
5 4 1 0
6 5 1 1
6 2 1 0
7 8 1 0
7 6 1 0
8 9 1 0
9 3 1 0
8 10 1 1
11 10 1 0
12 11 2 0
13 14 1 0
13 11 1 0
14 15 2 0
15 16 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
13 20 1 6
M END
| 3,623 | -1.470699 | 0.338659 | 2.31335 | -5.589218 | -0.372796 | 5.216423 | -24,565.501052 |
2,638 | CCN1C(c2ccccc2)=C2C=C(N)C=CC2c2ccc(N)cc21 | RDKit 3D
24 27 0 0 1 0 0 0 0 0999 V2000
1.6840 -0.6916 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 -0.1846 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 1.2062 -0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 2.2800 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 2.0459 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 3.1087 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 4.4365 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 4.6648 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 3.6080 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 3.8310 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 5.1175 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6084 5.2769 -2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 4.1587 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 2.8865 -2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 2.7049 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 1.3955 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 0.2078 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7166 -0.3633 -3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4357 -1.4485 -3.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 -1.9653 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 -1.3905 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 -0.3030 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3852 4.3641 -3.7337 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 2.8953 2.1699 N 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 1 0
5 6 2 0
6 24 1 0
7 6 1 0
8 7 2 0
9 4 2 0
9 8 1 0
10 15 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 14 2 0
13 12 1 0
14 15 1 0
15 16 2 0
16 3 1 0
17 16 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 13 1 0
M END
| 3,624 | -1.194011 | 0.359088 | 1.103341 | -8.163416 | -5.349758 | 2.813657 | -26,568.38403 |
2,640 | CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | RDKit 3D
22 24 0 0 1 0 0 0 0 0999 V2000
0.6171 1.2021 -2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 1.0553 -2.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -0.2651 -2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -0.5463 -2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 0.2843 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 1.6336 -2.8596 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 2.3647 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 2.1697 -2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5217 1.6467 -2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7152 1.0496 -2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6721 0.3066 -2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8084 -0.1881 -2.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0011 0.0490 -4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0474 0.7803 -4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9154 1.2775 -4.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8938 3.0637 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1684 3.3260 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5552 4.5973 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 5.6223 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3878 5.3926 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0113 4.1160 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1393 7.2334 -0.2426 Cl 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
9 6 1 6
8 7 1 0
8 2 1 0
9 16 1 0
10 11 2 0
10 9 1 0
12 11 1 0
13 12 2 0
14 15 2 0
14 13 1 0
15 10 1 0
16 17 2 0
17 18 1 0
19 22 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
M END
| 3,627 | -0.996812 | -2.317781 | -0.77956 | -5.627314 | -0.541507 | 5.085808 | -35,580.057212 |
2,643 | CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2 | RDKit 3D
21 24 0 0 1 0 0 0 0 0999 V2000
1.2896 0.0029 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 -1.3280 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -1.7495 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 -1.8583 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 -2.2800 -0.9875 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7958 -2.0929 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 -2.8117 -3.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3300 -2.0579 -2.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -4.2770 -2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 -5.2168 -3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -6.5786 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 -6.9009 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 -8.2440 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 -9.2098 -2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1596 -8.9030 -3.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 -7.6068 -3.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 -10.8736 -1.6469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0767 -5.9802 -1.1527 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 -4.7259 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -3.7611 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3374 -4.8561 -4.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 4 2 0
5 20 1 6
5 4 1 0
6 5 1 0
7 8 1 1
7 9 1 0
7 6 1 0
8 3 1 0
9 19 2 0
10 11 2 0
10 9 1 0
11 12 1 0
12 13 1 0
12 18 2 0
14 17 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
19 18 1 0
19 20 1 0
21 10 1 0
M END
| 3,632 | -0.345547 | 3.609629 | -3.679425 | -5.703506 | -1.172811 | 4.530696 | -34,478.975995 |
2,646 | NNc1nncc2ccccc12 | RDKit 3D
12 13 0 0 0 0 0 0 0 0999 V2000
-2.4991 -1.0010 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 0.3999 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 1.2430 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 0.7130 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 -0.6980 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 -1.5426 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -1.1990 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 -0.4408 0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 0.9070 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 1.4710 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 2.8657 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 3.6625 0.9420 N 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 10 1 0
5 7 1 0
6 5 1 0
7 8 2 0
8 9 1 0
10 9 2 0
11 10 1 0
11 12 1 0
M END
| 3,637 | -5.341506 | -0.477831 | 0.376555 | -6.049091 | -1.591866 | 4.457225 | -14,384.081535 |
2,648 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | RDKit 3D
26 29 0 0 1 0 0 0 0 0999 V2000
2.1330 -0.4039 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -0.1697 1.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1561 -0.8069 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 -2.3390 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 -2.9008 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8962 -3.9829 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 -2.0763 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 -0.8702 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -0.1829 2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6133 1.2584 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3739 2.0479 2.1490 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6676 1.3825 0.9227 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4230 2.2358 0.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7693 3.7161 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 4.3745 1.4578 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7276 3.4990 1.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5304 4.3623 2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 5.8181 2.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2290 5.7403 1.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2884 6.9471 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 7.5347 2.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 7.4300 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 8.4365 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 5.6038 -0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 4.5579 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 1.6926 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
2 8 1 0
2 1 1 1
3 2 1 0
4 3 1 0
4 5 1 0
5 7 1 0
6 5 2 0
7 8 2 0
8 9 1 0
10 9 1 0
11 10 1 6
12 2 1 0
12 11 1 0
12 13 1 1
14 13 1 0
14 15 1 0
15 16 1 0
15 25 1 1
16 11 1 0
16 17 1 1
18 17 1 0
19 24 1 6
19 15 1 0
19 18 1 0
20 19 1 0
20 21 2 0
22 23 1 0
22 20 1 0
13 26 1 6
M END
| 3,640 | 0.636529 | 3.85843 | 2.347145 | -6.11984 | -1.137436 | 4.982405 | -32,500.720558 |
2,649 | COc1c2c(cc3c1OCO3)CCN(C)C2 | RDKit 3D
16 18 0 0 0 0 0 0 0 0999 V2000
0.9855 0.5386 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 0.4560 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.5951 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 1.5951 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 0.2506 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 0.1618 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 -1.0866 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 -2.2308 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 -2.1623 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 -0.8881 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 -0.8069 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 -3.1990 -1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 -4.5373 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8604 -3.3138 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2095 -2.8439 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1738 -1.4181 -1.9665 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
5 10 2 0
5 4 1 0
6 5 1 0
7 8 1 0
7 6 2 0
8 9 2 0
9 12 1 0
9 10 1 0
10 11 1 0
11 2 1 0
13 12 1 0
14 15 1 0
14 8 1 0
16 15 1 0
16 7 1 0
M END
| 3,646 | 0.364975 | -1.167708 | 0.027702 | -5.40146 | 0.389123 | 5.790583 | -20,318.336843 |
2,650 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@H]3[C@H]1C5 | RDKit 3D
21 25 0 0 1 0 0 0 0 0999 V2000
0.4057 -0.0050 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 0.8914 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 1.4727 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 2.2514 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 3.2358 0.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8468 2.5299 1.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7511 1.9068 0.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0585 3.0349 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 4.3278 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 4.3719 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 5.5442 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 6.7660 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 6.7370 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 5.5538 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 7.9541 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 5.3680 1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 4.0110 1.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7984 3.9358 3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 4.9134 3.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 2.5094 3.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 1.6348 2.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 1 0
3 4 1 0
3 2 1 0
5 4 1 6
5 17 1 0
5 6 1 0
6 21 1 6
7 6 1 0
7 8 1 6
9 8 1 0
9 10 2 0
10 11 1 0
10 5 1 0
11 16 1 0
12 15 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
17 16 1 6
17 18 1 0
18 20 1 0
18 19 2 0
21 20 1 0
M END
| 3,648 | -0.464162 | -4.35529 | -0.967238 | -5.474931 | -0.590487 | 4.884444 | -25,568.930087 |
2,651 | CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | RDKit 3D
24 27 0 0 1 0 0 0 0 0999 V2000
2.5192 0.3572 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -0.9608 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -1.3218 -0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7948 -2.7362 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 -2.6710 -2.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -2.1859 -2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 -0.8029 -2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 -0.3208 -1.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1187 -0.2887 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -1.7489 -1.9413 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5073 -1.9988 -3.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8656 -1.3401 -2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2092 -0.0716 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3623 0.6829 -4.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 1.9008 -4.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0463 2.4227 -4.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8922 1.7039 -3.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5149 0.4509 -3.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4274 -0.1982 -2.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0776 -1.3724 -2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8206 -1.9796 -2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8619 2.5340 -5.7405 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2224 3.7767 -6.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 -3.3999 -3.3039 O 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 6 1 0
5 10 1 0
5 4 1 0
6 7 1 0
8 7 1 6
8 3 1 0
9 8 1 0
10 9 1 6
11 12 1 0
11 10 1 0
12 21 2 0
13 18 1 0
13 12 1 0
14 13 2 0
15 16 2 0
15 14 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
21 20 1 0
22 15 1 0
23 22 1 0
11 24 1 1
M END
| 3,649 | -3.776893 | 2.358664 | 0.509787 | -5.635478 | -1.213628 | 4.42185 | -28,237.693012 |
2,652 | O=C1NC(=O)[C@@H](F)[C@@H](O)N1 | RDKit 3D
10 10 0 0 1 0 0 0 0 0999 V2000
0.7167 1.2651 -0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7456 1.2670 0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3528 -0.0043 -0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -1.2248 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 -2.2978 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 -1.1544 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 -0.0300 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 -0.0630 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 2.3294 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 1.3964 -1.6097 F 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
1 2 1 0
3 4 1 0
3 2 1 0
4 6 1 0
5 4 2 0
7 6 1 0
7 8 2 0
2 9 1 6
1 10 1 6
M END
| 3,650 | -1.099432 | 1.713877 | 0.623522 | -7.40966 | -1.270772 | 6.138888 | -16,067.38039 |
2,654 | CCN(CCO)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 | RDKit 3D
23 24 0 0 1 0 0 0 0 0999 V2000
4.3955 -1.4218 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.6328 -1.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -0.5964 -2.8918 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 0.6961 -2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 0.6836 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0089 0.3280 -3.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 0.0981 -3.9025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0615 -0.0422 -5.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -1.0745 -3.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 -1.3702 -2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 -2.6235 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 -3.5956 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -4.7822 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7604 -5.0333 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 -4.1161 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 -2.8851 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -2.0104 -1.3791 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3443 -0.8664 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 -0.4953 -2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -6.5540 0.3323 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 -0.4771 -3.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0983 -0.1507 -4.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 -0.0630 -5.4496 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
5 4 1 0
6 7 1 0
6 5 1 0
7 9 1 0
7 8 1 6
9 10 1 0
10 11 2 0
11 12 1 0
11 16 1 0
12 13 2 0
13 14 1 0
14 20 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 10 1 0
19 18 2 0
21 3 1 0
22 21 1 0
23 22 1 0
M END
| 3,652 | 3.9965 | 3.85942 | -1.374949 | -5.673574 | -1.175532 | 4.498042 | -38,129.656452 |
2,655 | Nc1c2c(nc3ccccc13)CCC[C@H]2O | RDKit 3D
16 18 0 0 1 0 0 0 0 0999 V2000
-3.6104 -0.7960 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 0.5307 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 1.4464 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2033 0.7115 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 1.4578 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 0.7640 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 1.4116 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 0.6832 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 -0.7306 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -1.3859 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 -0.6640 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 -1.3776 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 -0.7060 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -1.5507 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 2.8326 0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 2.2500 1.1309 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
3 16 1 1
4 5 2 0
5 15 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
10 11 2 0
11 6 1 0
12 11 1 0
13 12 2 0
13 4 1 0
14 13 1 0
14 1 1 0
M END
| 3,655 | -0.054045 | 1.58298 | 1.015384 | -5.54568 | -1.031311 | 4.514369 | -18,736.707144 |
2,657 | OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | RDKit 3D
26 28 0 0 1 0 0 0 0 0999 V2000
0.8132 0.2688 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 0.5454 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -0.7201 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4520 -1.6273 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 -1.8806 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -0.6533 0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -0.0742 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -0.6840 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 -0.1321 2.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 -0.6188 2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0434 -0.0511 4.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 -0.4585 5.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 -0.5613 0.6679 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4834 -1.8207 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 -2.6833 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -3.7862 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 -4.0426 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 -3.1816 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -2.0814 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -0.0261 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0791 1.3428 2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 1.8867 3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 1.0435 4.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8711 -0.3251 4.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 -0.8481 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 1.7111 6.2984 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
13 3 1 1
3 4 1 0
5 4 1 0
6 5 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
13 20 1 0
14 13 1 0
14 19 1 0
15 14 2 0
16 15 1 0
16 17 2 0
17 18 1 0
18 19 2 0
20 21 2 0
20 25 1 0
21 22 1 0
22 23 2 0
23 26 1 0
24 23 1 0
25 24 2 0
M END
| 3,658 | -0.399828 | -0.323876 | -3.293869 | -5.510305 | -0.522459 | 4.987847 | -41,812.792004 |
2,660 | CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O | RDKit 3D
39 40 0 0 1 0 0 0 0 0999 V2000
3.5574 0.8887 -2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 1.3074 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2466 2.0914 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 0.0511 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 -0.7871 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8202 -0.0907 1.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7520 1.1566 1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 1.5929 2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9823 1.7913 2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1923 1.2805 2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3744 0.1086 1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1201 -0.0617 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1738 -0.2795 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4433 -1.2076 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1670 -1.5090 2.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8555 -1.4779 1.8844 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8535 -2.6589 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5793 -1.6451 2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -0.9697 4.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 -1.3686 4.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1475 -0.6208 5.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 0.8210 4.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 -1.1990 5.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3692 -2.8387 3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3479 -2.6943 4.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4899 -3.3641 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0526 -4.4422 3.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3214 -3.0796 6.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6492 0.2523 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6885 1.4850 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5851 2.4837 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7677 2.5889 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4703 3.6218 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3616 1.7464 2.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8415 3.0195 3.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7085 3.0013 4.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5483 3.9532 4.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8047 5.2781 4.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2913 3.7615 6.2973 C 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 2 0
6 4 1 6
6 16 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 35 1 0
10 9 2 0
10 34 1 0
11 29 1 6
11 14 1 0
11 10 1 0
12 6 1 0
12 11 1 0
13 12 2 0
14 15 1 0
15 24 1 6
16 17 1 6
16 15 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 23 1 0
22 21 1 0
24 25 1 0
25 26 2 0
26 28 1 0
27 26 1 0
30 31 2 0
30 29 1 0
31 32 1 0
33 31 1 0
35 36 1 0
36 37 2 0
37 39 1 0
38 37 1 0
M END
| 3,662 | 5.241866 | 2.402824 | 3.750151 | -5.907592 | -1.379617 | 4.527974 | -45,330.903838 |
2,661 | C=C1C(=O)C[C@@H]2C[C@H]3O[C@@]3(C)CC[C@@H]3O[C@]3(C)C[C@H](OC(C)=O)[C@@H]1C2(C)C | RDKit 3D
27 30 0 0 1 0 0 0 0 0999 V2000
2.7448 0.1681 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 0.0470 -2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 0.1397 -3.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9267 -0.1760 -1.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3792 -0.3350 -1.2687 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7063 -1.6907 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6343 -2.8705 -0.9627 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8499 -3.5431 -0.4224 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1079 -4.1176 -1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2906 -3.2131 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0983 -2.5396 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3170 -1.7901 -0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4033 -0.3050 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0855 -1.0689 0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4155 0.7316 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 0.7539 -0.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1704 1.6871 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 2.2205 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 2.7719 1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3963 2.1144 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 3.0039 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0535 0.9936 -1.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6246 1.1196 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3937 0.2460 -2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0387 2.5761 -1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1971 -2.5782 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 -3.0341 -0.1936 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
5 4 1 6
6 5 1 0
6 7 1 0
7 8 1 0
7 27 1 1
9 7 1 0
9 8 1 0
8 10 1 6
10 11 1 0
12 26 1 6
12 11 1 0
12 14 1 0
13 12 1 0
13 15 1 1
13 14 1 0
16 15 1 6
16 17 1 0
18 17 1 0
18 19 2 0
20 18 1 0
21 20 2 0
22 23 1 0
22 5 1 0
22 20 1 1
23 16 1 0
24 23 1 0
25 23 1 0
M END
| 3,666 | 0.56973 | 0.073982 | -0.795536 | -6.636857 | -1.515674 | 5.121183 | -33,568.945551 |
2,664 | CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1 | RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
3.4843 3.4820 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 1.9906 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 1.7660 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 1.3602 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 1.3494 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 2.2615 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1692 2.2511 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9578 1.3269 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3058 0.4038 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 0.4175 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4735 1.3154 -0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2197 1.6047 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9891 0.0104 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0224 -0.5303 -0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2237 -0.4906 -1.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 2 1 0
5 4 1 0
5 10 2 0
6 5 1 0
7 6 2 0
7 8 1 0
8 9 2 0
9 10 1 0
11 8 1 0
11 12 1 1
13 14 2 0
13 11 1 0
15 13 1 0
M END
| 3,672 | -4.055876 | 2.79157 | 0.658 | -6.650463 | -0.495247 | 6.155215 | -17,869.657107 |
2,665 | CC(C)Cc1ccc([C@@H](C)C(=O)OCc2ccccn2)cc1 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
1.1770 0.5376 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 0.9107 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 1.9899 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 1.3401 2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 1.5673 2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4145 2.8559 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 3.0540 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6538 1.9682 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1182 0.6745 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 0.4821 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1552 2.1973 1.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9356 1.8222 2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6786 1.4013 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0693 0.2551 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6422 2.1488 -0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9961 1.4967 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8233 1.5527 -3.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8924 2.2626 -4.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7810 2.2683 -5.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6404 1.5733 -4.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6679 0.8984 -3.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7283 0.8768 -2.6391 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 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 8 1 0
11 12 1 1
13 14 2 0
13 11 1 0
15 13 1 0
16 15 1 0
17 22 1 0
17 16 1 0
18 17 2 0
19 20 2 0
19 18 1 0
20 21 1 0
21 22 2 0
M END
| 3,673 | -0.94283 | 2.024244 | -2.530851 | -6.176984 | -0.824505 | 5.352479 | -25,663.04506 |
2,667 | NNCCc1ccccc1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-1.5764 0.0060 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 1.2219 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 1.2398 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 0.0480 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -1.1652 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -1.1890 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 0.0717 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 -0.0180 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 0.0847 -1.7686 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0575 -0.2085 -3.1642 N 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 1 0
10 9 1 0
M END
| 3,675 | 0.10712 | 0.355931 | 0.056846 | -5.327989 | 0.07075 | 5.398739 | -11,470.446334 |
2,668 | CCN(CC)CC(=O)Nc1c(C)cccc1C | RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
3.2569 4.1486 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 3.2802 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 1.8417 -0.6727 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 1.0331 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 1.0927 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 1.3111 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 1.3585 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 1.5003 -2.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7884 1.1748 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0524 1.2151 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9900 2.1798 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2432 2.2104 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5578 1.3140 -2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6218 0.3630 -2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3603 0.2830 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3881 -0.7903 -2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6509 3.1668 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 6 1 0
4 5 1 0
4 3 1 0
7 9 1 0
7 6 1 0
8 7 2 0
10 11 2 0
10 9 1 0
11 17 1 0
12 11 1 0
13 12 2 0
14 13 1 0
14 15 2 0
15 10 1 0
16 15 1 0
M END
| 3,676 | 1.034914 | -0.106017 | 2.443811 | -5.398739 | -0.163268 | 5.23547 | -19,904.611105 |
2,673 | Cc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)c2c1CCC2 | RDKit 3D
20 21 0 0 1 0 0 0 0 0999 V2000
1.6997 0.5815 -3.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 0.4002 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 0.9609 -3.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 1.8129 -4.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 1.8036 -4.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 1.5226 -3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 0.8053 -2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 0.0781 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -0.5007 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -0.3333 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9436 -0.0075 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1884 -0.7681 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7022 -0.7289 0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1980 -1.5989 1.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6575 -1.1109 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8117 -2.9876 1.2432 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3739 -4.0363 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7362 -5.3714 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9113 -4.1313 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3578 -1.2006 -0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 10 2 0
3 7 2 0
3 2 1 0
4 3 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 11 1 0
8 9 2 0
10 9 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 1
16 14 1 0
16 17 1 0
18 17 1 0
19 17 1 0
13 20 1 6
M END
| 3,682 | -0.604044 | 0.476595 | 0.244186 | -5.638199 | 0.272114 | 5.910313 | -23,654.019221 |
2,676 | C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(OC)C3=O)[C@H](C)CC[C@]12C | RDKit 3D
26 28 0 0 1 0 0 0 0 0999 V2000
0.5398 -0.0402 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 0.0625 -0.7484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5506 -0.2169 -2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 -1.6744 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -2.6783 -1.6908 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7551 -2.3560 -0.1616 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8568 -0.8425 0.2795 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3253 -0.3719 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 -0.7137 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 0.4713 2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 1.6590 2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 2.7976 3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 3.8212 3.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 2.6320 4.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 1.4567 4.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 0.2814 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -0.8060 3.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1989 1.3599 5.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 0.2625 5.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 1.9575 1.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 -3.3516 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 -4.7965 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -5.1622 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -4.1253 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 -4.4902 -2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5538 -2.6417 -2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 7 1 0
3 2 1 0
4 3 1 0
4 5 1 0
5 26 1 1
5 6 1 0
6 7 1 0
6 21 1 1
7 8 1 1
7 9 1 0
9 10 1 0
10 11 2 0
10 16 1 0
11 12 1 0
12 14 1 0
13 12 2 0
14 15 2 0
15 18 1 0
16 17 2 0
16 15 1 0
18 19 1 0
20 11 1 0
22 21 1 0
23 22 1 0
24 5 1 0
24 23 1 0
25 24 2 0
M END
| 3,691 | 2.052841 | -0.451172 | 1.112564 | -6.367464 | -3.17829 | 3.189174 | -31,490.297752 |
2,678 | CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@@H]1C(=O)O | RDKit 3D
29 30 0 0 1 0 0 0 0 0999 V2000
2.7965 1.0453 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 0.1829 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 0.2998 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 -0.6917 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 -1.7382 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 -0.3722 -2.7231 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5771 0.6692 -3.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 0.2215 -4.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5926 1.2633 -5.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 2.2970 -4.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 3.2808 -5.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 3.2463 -6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 2.2215 -7.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 1.2402 -6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6279 0.0500 -2.4199 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -0.9383 -1.8039 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9762 -0.5873 -2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3453 -0.9704 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0187 0.0375 0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 -2.1371 0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5913 -2.1432 1.8984 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5188 -3.3278 2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4790 -4.1170 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 -3.3787 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1819 -3.7099 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1926 -5.3694 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2099 -2.3335 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1761 -2.5149 3.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -2.2834 1.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
4 5 2 0
6 15 1 0
6 4 1 0
6 7 1 1
8 7 1 0
9 10 2 0
9 8 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 14 2 0
14 9 1 0
15 16 1 0
16 18 1 0
16 17 1 1
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
21 27 1 6
23 22 1 0
24 20 1 0
24 23 1 0
25 24 2 0
26 23 1 0
27 28 2 0
29 27 1 0
M END
| 3,693 | 1.787696 | 0.235781 | -1.08372 | -6.351137 | -0.595929 | 5.755208 | -37,934.153504 |
2,679 | C[C@H](O)[C@@H](C=O)[C@H]1CC(SCC/N=C/N)=C(C(=O)O)N1 | RDKit 3D
20 20 0 0 1 0 0 0 0 0999 V2000
4.2477 0.2218 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 -0.7682 -0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7763 -1.5468 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4880 -2.3218 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 -2.4538 -3.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 -2.4984 -0.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7474 -3.1922 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7172 -4.5865 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -4.7571 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 -3.6379 0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 -5.9013 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 -5.7731 1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 -7.0438 1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4446 -5.7751 -0.7372 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8008 -6.3078 -2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0216 -7.5787 -2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -7.5478 -2.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 -6.4517 -2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -6.4031 -3.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -0.1130 -1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
3 6 1 0
3 4 1 6
5 4 2 0
6 10 1 0
7 8 1 0
6 7 1 6
8 9 2 0
9 11 1 0
10 9 1 0
11 12 2 0
13 11 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 18 2 0
17 16 1 0
19 18 1 0
20 2 1 0
M END
| 3,694 | -4.265885 | 4.650824 | -0.171802 | -5.847727 | -1.453088 | 4.394639 | -36,245.677766 |
2,681 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
0.8517 -0.9918 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 -1.0233 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -0.2579 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -0.5886 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -0.8719 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 -0.6216 2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7304 -0.7786 2.3108 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5166 0.1306 3.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1571 0.4732 4.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9115 1.3977 5.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0404 1.9794 4.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3996 1.6370 3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6437 0.7272 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9996 0.3448 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5088 -1.1017 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5470 -2.2182 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9884 -3.5198 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2281 -4.6530 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9730 -4.4904 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5141 -3.2136 2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2742 -2.0587 1.9853 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
5 4 1 0
5 6 1 0
7 6 1 0
7 8 1 0
8 9 2 0
9 10 1 0
11 10 2 0
12 11 1 0
13 8 1 0
13 12 2 0
14 13 1 0
15 14 1 0
15 16 1 0
16 21 2 0
17 18 2 0
17 16 1 0
18 19 1 0
19 20 2 0
21 20 1 0
21 7 1 0
M END
| 3,696 | -0.584336 | 0.862894 | -0.013879 | -5.18649 | -0.010885 | 5.175605 | -23,074.255319 |
2,683 | Nc1cc(-c2ccncc2)c[nH]c1=O | RDKit 3D
14 15 0 0 0 0 0 0 0 0999 V2000
-0.5315 -1.1289 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 -1.0751 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 -0.1093 0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 0.8460 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 0.8818 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -0.1313 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8379 -0.1446 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 -1.3271 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8817 -1.3219 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6741 -0.1952 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8861 -0.2723 -0.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.0728 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 1.0742 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7440 2.1845 -0.7040 N 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
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 12 1 0
10 9 1 0
11 10 2 0
12 13 2 0
13 7 1 0
14 12 1 0
M END
| 3,698 | -0.250923 | -0.066541 | -0.92431 | -5.319826 | -1.102061 | 4.217765 | -17,033.544893 |
2,684 | O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O | RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
-1.0872 2.7521 -3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 1.4373 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 0.1480 -3.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -0.1151 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 0.5338 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 1.9841 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 2.8814 -2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -0.3243 -0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 -0.0270 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 -0.0719 2.0217 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 -1.0685 3.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3169 1.4446 2.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 -0.2491 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 -1.2338 2.0175 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 -2.5063 1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2133 -0.4272 2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -1.2705 3.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 1 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 8 1 0
7 6 1 0
8 9 1 0
9 14 1 0
9 10 1 0
10 12 1 0
10 11 2 0
13 10 1 0
14 16 1 0
14 17 1 0
15 14 2 0
M END
| 3,699 | 1.839122 | 3.841582 | -2.888935 | -7.224623 | 0.715659 | 7.940282 | -40,959.413292 |
2,687 | C1=Cc2cccc(OC[C@@H]3CNCCO3)c2C1 | RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
0.8081 1.6277 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 1.6401 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 0.7001 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -0.6327 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4093 -0.6502 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 0.2617 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 -1.3230 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 -2.7166 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5951 -3.5733 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 -3.1933 3.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5178 -4.1571 4.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3166 -5.5042 4.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 -5.8749 2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 -4.9178 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 -5.5981 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -7.0442 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -7.1830 2.0928 C 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
4 7 1 1
5 6 1 0
5 4 1 0
8 7 1 0
8 9 1 0
9 10 2 0
10 11 1 0
12 11 2 0
13 12 1 0
14 9 1 0
14 13 2 0
15 16 1 0
15 14 1 0
16 17 2 0
17 13 1 0
M END
| 3,704 | 1.496285 | 1.126481 | -0.915492 | -5.630036 | -0.394565 | 5.23547 | -20,378.129174 |
2,689 | Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1 | RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
1.2911 -0.4486 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 -0.2689 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 0.8844 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 0.5011 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 -0.9033 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -1.3567 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -2.7346 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 -3.0959 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -2.4402 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 -2.8233 -3.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 -3.8669 -3.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 -4.5243 -2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 -4.1372 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 -1.5924 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2837 -0.8650 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2846 0.5359 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0972 1.2260 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5352 1.1177 -0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6360 2.5286 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5124 3.0375 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 4.5777 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4061 5.1473 2.7810 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9964 4.6605 2.8396 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2819 4.7333 4.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5245 6.7626 2.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 2.2889 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 2.4991 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 2.0554 2.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 3.1953 2.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
2 1 1 0
3 26 1 0
4 3 1 0
5 6 1 0
5 4 2 0
6 2 1 0
7 6 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 5 1 0
15 14 2 0
15 16 1 0
16 17 2 0
17 4 1 0
18 16 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
25 22 1 0
26 27 1 0
27 28 2 0
27 29 1 0
M END
| 3,711 | 2.817542 | 1.995139 | 0.507442 | -4.979683 | -0.065307 | 4.914376 | -44,691.027235 |
2,690 | OCc1c[nH]c2ccccc12 | RDKit 3D
11 12 0 0 0 0 0 0 0 0999 V2000
2.1557 -0.6640 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 0.7460 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 1.4526 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 0.7121 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 -0.7102 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 -1.3946 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 -1.1277 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 0.0227 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 1.1275 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -2.5348 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -3.0613 1.3661 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 6 2 0
5 4 1 0
6 1 1 0
7 5 1 0
7 10 1 0
8 7 2 0
8 9 1 0
9 4 1 0
10 11 1 0
M END
| 3,712 | 0.006309 | 2.780021 | -0.609038 | -5.540238 | -0.277556 | 5.262682 | -13,016.241225 |
2,691 | O=P(O)(O)OCCCc1c[nH]c2ccccc12 | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.5074 0.1234 3.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 1.4073 2.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1123 1.8098 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 0.8928 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -0.4090 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 -0.7837 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -1.0719 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 -0.1728 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 1.0066 -0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 -2.4750 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -3.5496 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4255 -4.9742 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 -5.2019 0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -6.6923 1.1640 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 -7.7865 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 -6.5326 2.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 -6.8040 0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 5 1 0
4 3 2 0
5 6 2 0
6 1 1 0
7 5 1 0
8 9 1 0
8 7 2 0
9 4 1 0
10 7 1 0
10 11 1 0
12 11 1 0
12 13 1 0
13 14 1 0
14 16 1 0
15 14 2 0
17 14 1 0
M END
| 3,713 | -0.128641 | 4.845943 | -1.110064 | -5.431392 | -0.195922 | 5.23547 | -30,604.301384 |
2,692 | N#CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3 | RDKit 3D
28 33 0 0 0 0 0 0 0 0999 V2000
1.5634 2.2275 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3376 0.7336 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 0.0175 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 0.4002 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 1.6318 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 1.6500 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0531 0.4517 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 -0.7870 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 -0.8003 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 -1.8884 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 -1.4018 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -2.0724 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -1.3368 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 0.0735 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 1.0870 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 0.9306 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 2.3082 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -2.3082 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 -2.2123 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8413 -3.3844 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2194 -4.6469 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -4.7686 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 -3.5894 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 -3.4320 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -3.2671 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 -3.7651 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -5.1662 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -6.2799 -1.7345 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 9 1 0
11 3 1 0
11 10 1 0
12 11 2 0
13 14 2 0
13 12 1 0
14 2 1 0
15 17 1 0
15 14 1 0
16 15 2 0
17 1 1 0
18 23 2 0
18 13 1 0
19 18 1 0
20 21 1 0
20 19 2 0
21 22 2 0
22 23 1 0
23 24 1 0
24 12 1 0
25 10 1 0
26 25 1 0
27 26 1 0
28 27 3 0
M END
| 3,714 | -3.861122 | 2.338595 | 0.844317 | -5.47221 | -1.254445 | 4.217765 | -32,119.349511 |
2,693 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
0.9366 -0.4563 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 -0.1748 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 1.0329 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 0.7768 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 -0.6151 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3442 -1.2068 -0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 -2.5660 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 -2.8728 -0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -3.6100 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -3.4211 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 -4.4672 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 -5.7046 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -5.9165 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 -4.8700 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 -7.0211 1.9193 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 -1.1605 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9548 -0.2962 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 1.0976 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 1.6469 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9603 1.8183 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8891 3.2263 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 2.4031 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 3.1151 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 4.3074 1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 2.3121 2.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
2 1 1 0
3 22 1 0
4 3 1 0
5 4 2 0
5 6 1 0
6 2 1 0
7 6 1 0
7 9 1 0
8 7 2 0
9 10 2 0
10 11 1 0
12 15 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
16 5 1 0
17 16 2 0
17 18 1 0
18 19 2 0
19 4 1 0
20 18 1 0
20 21 1 0
22 23 1 0
23 24 2 0
23 25 1 0
M END
| 3,715 | 0.411068 | -2.519579 | -1.158315 | -5.902149 | -2.046296 | 3.855853 | -42,164.502471 |
2,696 | CC1=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@@]2(O)[C@H]1O)[C@H]1[C@H](C[C@@H]3C)C1(C)C | RDKit 3D
25 28 0 0 1 0 0 0 0 0999 V2000
5.9572 -5.3720 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5828 -4.4548 0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8395 -4.4612 1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9216 -3.2444 2.8145 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6899 -2.7885 3.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9963 -2.9849 4.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 -4.1458 5.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8673 -1.8281 4.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9157 -1.6295 2.8651 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8441 -0.5243 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 -0.3426 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5243 -1.1209 0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2234 -1.8691 -0.2612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7538 -3.1085 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0879 -2.4598 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -2.7085 2.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 -3.6206 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 -3.2357 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0458 -2.3109 -1.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2025 -2.9220 -2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -3.6245 -2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 -0.8391 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6795 -1.9674 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6788 0.7060 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9662 0.1048 1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
4 3 1 1
4 5 1 0
4 6 1 0
5 6 1 1
6 8 1 0
6 7 1 0
9 5 1 0
9 10 1 6
11 24 1 0
11 10 2 0
12 11 1 0
13 22 1 1
13 12 1 0
13 14 1 0
14 17 1 6
14 2 1 0
14 15 1 0
15 16 2 0
15 9 1 0
18 17 2 0
19 18 1 0
19 13 1 0
19 20 1 1
21 18 1 0
12 23 1 1
24 25 1 0
M END
| 3,719 | -1.368819 | -3.130114 | -2.685889 | -6.293993 | -0.370075 | 5.923919 | -31,427.878564 |
2,697 | O=[P@]1(O)C[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1 | RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
1.6101 1.2736 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 0.7260 0.5021 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9346 1.5288 -0.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2838 0.7839 -0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2252 -0.7037 -0.4077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0238 -1.4888 0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2605 -0.7009 -0.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4059 -1.3183 0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -0.2282 0.7547 P 0 0 2 0 0 0 0 0 0 0 0 0
3.3679 -0.4029 2.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -0.3342 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 -2.7935 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 -0.8683 -1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 0.9607 1.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 2.8465 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
1 9 1 0
3 4 1 0
3 15 1 1
3 2 1 0
4 14 1 1
5 4 1 0
5 6 1 0
7 6 1 0
7 2 1 0
7 8 1 1
8 9 1 0
9 11 1 6
9 10 2 0
6 12 1 6
5 13 1 6
M END
| 3,721 | -1.576016 | 1.377201 | -2.466846 | -7.52939 | 0.340142 | 7.869533 | -31,089.228102 |
2,699 | CC(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
2.6290 -2.6193 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -1.9669 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -1.2141 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 -0.9816 -0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4696 -1.3480 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 -2.6570 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2916 -2.8763 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -1.8365 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 -0.5273 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 -0.2800 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5543 -2.1267 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3600 -1.2533 1.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8933 -3.5466 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 -4.4968 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7100 -4.1829 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2543 -5.9477 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1879 -6.8622 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 -8.2329 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7364 -8.7138 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8025 -7.8121 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5653 -6.4418 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
2 1 1 0
3 2 1 0
4 5 1 0
5 10 2 0
6 5 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 11 1 0
10 9 1 0
11 12 2 0
13 11 1 0
14 13 2 0
15 7 1 0
15 14 1 0
16 17 2 0
16 14 1 0
18 17 1 0
19 18 2 0
20 19 1 0
20 21 2 0
21 16 1 0
M END
| 3,745 | -4.048095 | -3.873929 | -1.457072 | -6.152494 | -1.632683 | 4.519811 | -25,067.984695 |
2,701 | CC(C)NNC(=O)c1ccncc1 | RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
1.6055 -1.9727 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 -1.8774 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 -0.6364 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 -1.8244 0.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 -2.0273 1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 -3.2921 1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -4.2813 1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8206 -3.3866 2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8256 -2.4129 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9528 -2.6149 3.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1349 -3.6915 3.9921 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1717 -4.6232 3.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0099 -4.5240 3.2116 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 8 1 0
7 6 2 0
8 13 2 0
9 8 1 0
9 10 2 0
10 11 1 0
12 11 2 0
13 12 1 0
M END
| 3,748 | -0.472779 | 2.046363 | -0.702579 | -6.634136 | -1.616356 | 5.017779 | -16,061.422465 |
2,702 | CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | RDKit 3D
43 49 0 0 1 0 0 0 0 0999 V2000
4.4928 -0.4732 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2860 -0.5007 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5560 0.2055 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 1.6333 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 2.4743 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 3.8375 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 4.4279 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 3.6384 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 2.2283 -2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 1.5098 -3.6742 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 0.2096 -3.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 -0.4870 -2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 -1.9644 -2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 -2.0124 -3.9325 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 -0.7701 -4.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9157 -0.6267 -5.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -1.8088 -6.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 -3.0488 -5.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -3.2219 -4.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -4.2933 -3.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 -4.2856 -6.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0704 -4.1570 -8.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 -2.9600 -8.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6321 -2.8269 -9.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -1.7546 -8.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2296 -1.8042 -8.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7788 -1.7215 -9.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 -0.5756 -8.6376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7089 4.7505 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 4.4486 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 3.3880 1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7509 5.4971 2.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 6.7694 2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 7.9501 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 7.9090 3.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 6.5496 3.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 5.3626 3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 8.0897 4.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 9.4223 5.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1833 10.5413 5.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 10.1808 6.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1151 8.7731 6.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 7.7593 6.2663 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
4 5 1 0
6 5 2 0
6 29 1 0
7 6 1 0
8 9 1 0
8 7 2 0
9 4 1 0
10 11 1 0
10 9 2 0
11 12 2 0
12 3 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 11 1 0
16 15 2 0
17 18 2 0
17 16 1 0
18 19 1 0
19 20 2 0
19 14 1 0
21 18 1 0
22 21 1 0
23 22 1 0
23 25 1 0
24 23 2 0
25 28 1 6
25 17 1 0
26 25 1 0
27 26 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 37 1 0
33 34 1 0
33 32 1 0
34 35 1 0
35 36 1 0
35 38 1 0
37 36 1 0
38 39 1 0
38 43 1 0
39 40 1 0
40 41 1 0
42 41 1 0
43 42 1 0
M END
| 3,750 | 0.158297 | 7.210042 | 8.127833 | -5.725275 | -2.035412 | 3.689864 | -53,084.328047 |
2,703 | Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 | RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.3897 0.1382 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 -0.8606 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -0.8675 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 0.1370 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 1.1543 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 1.1467 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 2.4276 -1.3584 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 0.2127 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 1.4456 -0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 1.4739 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5759 0.4058 -0.5473 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 -0.7641 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -0.9268 -0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 -1.8941 -0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 2.6957 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 -2.1360 1.5837 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 16 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 6 1 0
8 4 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 12 1 0
15 10 1 0
M END
| 3,752 | 2.584331 | -0.003265 | -0.270219 | -6.511684 | -1.401386 | 5.110298 | -41,942.612435 |
2,704 | Cn1cc([C@@H]2C(=O)[C@@H](O)[C@@H](c3ccccc3)C(=O)[C@@H]2O)c2ccccc21 | RDKit 3D
26 29 0 0 1 0 0 0 0 0999 V2000
1.3035 0.7689 -3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 0.8980 -2.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 0.8556 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 0.9681 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 1.0831 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 1.2162 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1351 1.2892 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 1.2355 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2693 1.1069 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 1.0318 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3036 0.9707 -0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4221 0.6705 -1.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6052 1.8349 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 1.6179 -3.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8657 3.2174 -1.6534 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8029 3.5177 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5874 2.3361 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5992 2.5316 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0957 4.6895 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3358 3.2780 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3030 3.3843 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6622 3.4062 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0774 3.3201 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1234 3.2131 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7619 3.1904 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1955 -0.5269 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 10 1 0
3 4 2 0
11 4 1 6
4 5 1 0
5 6 2 0
6 7 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 17 1 0
12 11 1 0
13 15 1 0
13 12 1 0
14 13 2 0
15 20 1 1
15 16 1 0
16 19 1 1
16 17 1 0
17 18 2 0
20 25 2 0
21 22 2 0
21 20 1 0
22 23 1 0
23 24 2 0
25 24 1 0
12 26 1 6
M END
| 3,753 | -0.805794 | -0.231591 | -2.1528 | -5.513027 | -1.526559 | 3.986468 | -31,763.889097 |
2,705 | COc1ccc([C@@H]2C(=O)[C@@H](O)[C@@H](c3ccccc3)C(=O)[C@@H]2O)cc1 | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
4.3225 -5.4346 3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 -5.7054 2.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 -5.1512 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -4.3229 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -3.8136 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -4.1056 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 -4.9362 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -5.4508 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -3.5320 -2.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6130 -3.5437 -3.6259 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8892 -4.9357 -4.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0314 -5.3637 -4.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -5.6925 -4.8070 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5274 -5.6846 -3.7962 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2494 -4.2918 -3.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -3.8687 -3.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 -6.2471 -4.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -5.1176 -6.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -4.3007 -6.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 -3.7867 -7.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 -4.0777 -8.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2275 -4.8922 -8.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 -5.4059 -7.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7751 -2.9851 -3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 7 1 0
6 5 2 0
7 8 2 0
8 3 1 0
9 6 1 1
10 24 1 1
10 9 1 0
11 10 1 0
12 11 2 0
13 11 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 9 1 0
14 17 1 6
13 18 1 6
19 18 2 0
20 19 1 0
21 22 1 0
21 20 2 0
22 23 2 0
23 18 1 0
M END
| 3,754 | -0.906069 | 0.341508 | 1.158644 | -6.043649 | -1.586424 | 4.457225 | -30,230.206538 |
2,707 | CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 | RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
3.2426 -2.2177 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 -1.0951 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 -1.0033 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 -1.2711 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 -1.2846 0.3804 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 -0.1145 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0850 -0.1093 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8945 -1.2862 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1205 -1.3224 0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0841 -2.4437 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 -2.4970 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -3.5668 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7561 -3.7419 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4336 1.2234 0.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2715 1.9231 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 1.1474 0.1725 N 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 0
5 11 1 0
6 5 1 0
7 6 2 0
7 8 1 0
8 10 1 0
9 8 2 0
10 11 1 0
10 13 1 0
11 12 2 0
14 7 1 0
15 14 1 0
15 16 2 0
16 6 1 0
M END
| 3,758 | 0.12399 | 3.516421 | -0.435652 | -6.038206 | -0.925187 | 5.113019 | -20,653.624135 |
2,708 | Cc1cc(C(=O)NNCc2ccccc2)no1 | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
13.1691 1.4503 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8251 2.0796 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0549 2.4731 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8847 2.9963 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9393 2.9242 -2.6693 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1693 2.3436 -2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6967 3.5678 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6197 3.5671 0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7288 4.0659 -1.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 4.4910 -0.9663 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5430 5.8908 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2053 6.2890 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 6.1916 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8038 6.5646 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 7.0421 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 7.1390 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 6.7598 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 3 1 0
4 7 1 0
5 4 2 0
6 5 1 0
6 2 1 0
7 8 2 0
9 10 1 0
9 7 1 0
10 11 1 0
11 12 1 0
12 17 2 0
13 14 2 0
13 12 1 0
14 15 1 0
15 16 2 0
17 16 1 0
M END
| 3,759 | 1.990411 | -0.616099 | -0.1411 | -6.484473 | -1.21907 | 5.265403 | -21,217.904196 |
2,709 | Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 | RDKit 3D
25 27 0 0 1 0 0 0 0 0999 V2000
-0.4119 -2.2222 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2821 -0.8471 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -0.2928 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 -1.0666 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 -2.4458 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -3.0294 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -3.5177 -1.3854 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 -0.4337 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 0.0662 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 0.8692 -0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9717 1.5869 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 2.5630 1.0948 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0494 3.8689 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 4.3932 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9375 3.4555 1.8129 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1859 2.3775 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3108 0.0319 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4072 0.4018 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5511 -0.3933 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5975 -1.5905 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5246 -2.0025 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 -1.1877 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0288 -2.5982 -0.9513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3977 1.8949 -2.3794 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 1.4519 -1.9979 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 6 1 0
5 7 1 0
8 4 1 0
8 9 1 0
9 10 1 0
10 11 1 1
11 12 1 0
12 16 1 0
13 14 2 0
13 12 1 0
14 15 1 0
16 15 2 0
17 10 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 20 1 0
24 18 1 0
25 3 1 0
M END
| 3,760 | -5.627667 | -2.722787 | -1.267462 | -5.997389 | -1.186416 | 4.810973 | -74,010.472114 |
2,710 | CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1 | RDKit 3D
17 17 0 0 1 0 0 0 0 0999 V2000
2.6784 1.1825 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 1.4932 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 1.4472 -2.1677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3987 1.4283 -3.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2527 2.4221 -3.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 1.9550 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 2.8410 -2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 4.2253 -2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 4.6985 -3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 3.8061 -3.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 5.0971 -2.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 2.4624 -2.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 1.5958 -4.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 2.5573 -2.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 2.2197 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 3.4800 -3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6073 1.5848 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 1
4 5 1 0
4 3 1 0
5 6 2 0
6 7 1 0
7 12 1 0
8 7 2 0
8 11 1 0
9 8 1 0
10 5 1 0
10 9 2 0
4 13 1 6
14 3 1 0
15 14 1 0
15 17 1 0
16 15 1 0
M END
| 3,762 | 0.584077 | -1.816819 | 2.377525 | -5.458604 | 0.272114 | 5.730718 | -21,454.241975 |
2,713 | O=C(O)C1=CCNCC1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.9902 1.0533 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 1.3152 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 0.3997 0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -0.9944 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -1.3498 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -0.4248 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -0.7814 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 -0.0146 -0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 -2.0345 0.3047 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
5 6 2 0
5 4 1 0
6 1 1 0
7 6 1 0
7 9 1 0
8 7 2 0
M END
| 3,765 | 3.374523 | -1.280685 | 1.787407 | -6.35658 | -1.159205 | 5.197375 | -11,952.207505 |
2,717 | NC(=O)C1CCNCC1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
0.0536 1.3995 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2912 0.6541 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3575 -0.5416 -0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 -1.4681 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -0.8278 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 0.4695 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 0.1622 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 -0.4878 2.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 0.6807 2.5192 N 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
6 7 1 0
7 9 1 0
7 8 2 0
M END
| 3,772 | 3.736539 | 2.39037 | -1.129043 | -5.578334 | 0.846274 | 6.424608 | -11,445.075044 |
2,719 | CC[C@@H]1C(=O)OC[C@@H]1Cc1cccn1C | RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
5.2624 0.1652 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4233 -0.2560 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 0.4495 1.8817 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9342 0.1342 1.8112 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5041 0.6328 3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 0.2875 4.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 0.1897 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -0.0652 3.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -1.3726 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 -1.7418 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1123 -1.5449 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -2.0495 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 -2.5437 2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -2.3494 2.9168 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -2.8401 4.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 6
3 7 1 0
4 3 1 0
4 5 1 0
5 6 1 0
7 8 2 0
7 6 1 0
9 10 1 0
4 9 1 1
10 14 1 0
11 12 1 0
11 10 2 0
12 13 2 0
13 14 1 0
14 15 1 0
M END
| 3,774 | -1.79673 | 0.078 | -1.618826 | -5.485815 | 0.269393 | 5.755208 | -18,305.515289 |
2,721 | CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C/CCCC(=O)OC(C)C)[C@@H](O)C[C@@H]1O | RDKit 3D
30 30 0 0 1 0 0 0 0 0999 V2000
3.8798 7.0340 -3.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 6.1788 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0113 6.9496 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 6.0960 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1603 6.8719 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 6.0849 2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2558 4.7871 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6035 4.9956 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8619 4.4396 0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6095 5.9343 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0517 5.4908 3.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0036 6.4832 4.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3946 7.8775 4.8403 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2572 8.4132 5.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4167 7.1886 6.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5524 5.9784 5.9340 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9781 5.3717 5.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0643 6.2922 5.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7367 6.1438 4.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8349 7.0511 3.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5221 7.6937 2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6682 8.5946 1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3592 9.1514 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4611 8.5085 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9188 10.4256 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5139 11.1414 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6905 11.3489 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2889 10.5018 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5246 7.2570 7.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0308 7.7016 5.2545 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
7 6 1 0
8 10 1 0
8 7 1 0
9 8 2 0
10 11 1 0
12 11 1 1
12 13 1 0
12 16 1 0
13 30 1 1
13 14 1 0
14 15 1 0
15 29 1 6
16 15 1 0
16 17 1 6
18 17 1 0
19 18 2 0
20 19 1 0
21 20 1 0
22 21 1 0
23 25 1 0
23 22 1 0
24 23 2 0
26 25 1 0
27 26 1 0
28 26 1 0
M END
| 3,777 | -1.392508 | 4.833383 | 4.185375 | -6.217801 | -0.130615 | 6.087187 | -36,878.929466 |
2,722 | Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
1.0701 -0.1870 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -0.1815 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 0.8667 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7859 0.3180 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8743 0.8846 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 -1.0841 -0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -1.4088 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 -2.4111 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5956 -2.0388 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9007 -1.8995 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8714 -2.8345 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5559 -3.9183 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2547 -4.0529 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 -3.1152 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 2.3444 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 2.9230 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 3.1052 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
3 15 1 0
4 3 1 0
5 4 2 0
6 4 1 0
6 7 1 0
6 9 1 0
7 2 1 0
8 7 1 0
9 14 2 0
10 11 2 0
10 9 1 0
11 12 1 0
12 13 2 0
14 13 1 0
15 16 1 0
17 15 1 0
M END
| 3,778 | -3.939249 | -2.393555 | -0.591238 | -5.586497 | -0.533343 | 5.053154 | -19,838.397185 |
2,723 | CC(C)NC[C@H](O)c1ccc(O)c(O)c1 | RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
4.4880 2.3417 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 1.2936 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4991 1.5078 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 -0.0476 1.7143 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 -1.1685 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 -2.4867 1.5380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2207 -3.6820 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 -4.1781 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 -5.2436 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -5.8332 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 -5.3423 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 -4.2770 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 -6.8812 -1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 -5.8053 -1.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9104 -2.3884 1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
2 1 1 0
3 2 1 0
5 6 1 0
5 4 1 0
6 15 1 6
7 12 2 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
10 11 2 0
11 12 1 0
13 10 1 0
14 9 1 0
M END
| 3,779 | 0.452651 | 3.269486 | -0.003324 | -5.415066 | 0.340142 | 5.755208 | -19,314.878249 |
2,724 | O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] | RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
-2.3594 -0.3785 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 0.1217 1.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4931 0.3931 0.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1606 0.3797 -0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3796 0.2177 -1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -0.8296 -0.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5945 -1.6142 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -0.6324 1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -0.2414 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 -1.1492 -1.1407 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -2.2988 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 -0.6246 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -0.9317 1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -0.6027 3.3005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 -1.5338 4.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 0.5347 3.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 13 1 1
3 2 1 0
3 8 1 1
4 3 1 0
4 5 1 6
5 1 1 0
6 4 1 0
6 7 1 0
7 8 1 0
6 9 1 1
10 9 1 0
11 10 1 0
12 10 2 0
13 14 1 0
14 16 1 0
14 15 2 0
M CHG 4 10 1 11 -1 14 1 16 -1
M END
| 3,780 | -2.525163 | 0.861761 | -1.96558 | -7.760687 | -2.097998 | 5.662689 | -25,699.362893 |
2,725 | C[C@@H](CN1c2ccccc2Sc2cccnc21)N(C)C | RDKit 3D
20 22 0 0 1 0 0 0 0 0999 V2000
0.0178 2.0859 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 1.2025 -0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3533 2.0333 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 2.6041 -2.5089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.7460 -3.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 0.4529 -3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -0.3839 -4.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 0.0563 -5.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 1.3470 -5.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 2.1737 -4.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 3.7649 -4.7477 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 4.6406 -3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 3.9856 -2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 4.6472 -1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 5.9629 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 6.6821 -3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 5.9940 -3.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 0.4127 0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 -0.7754 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 1.1619 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 18 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
9 10 2 0
10 11 1 0
10 5 1 0
11 12 1 0
12 13 2 0
13 4 1 0
13 14 1 0
15 14 2 0
16 15 1 0
17 12 1 0
17 16 2 0
18 20 1 0
19 18 1 0
M END
| 3,781 | 0.926831 | -0.053511 | -0.198092 | -5.055875 | -0.655794 | 4.400081 | -32,206.763521 |
2,726 | C[C@H](N[C@@H](C)COc1ccccc1)[C@H](O)c1ccc(O)cc1 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
5.0764 0.3442 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 0.4770 0.0935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6747 0.8930 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 -0.1751 1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -0.0463 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 1.0776 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 1.0892 2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 0.0008 3.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 -1.1183 3.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -1.1456 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 1.5049 -0.8923 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6659 1.3266 -1.6329 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6778 0.1338 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9970 2.7010 -2.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0743 3.0782 -3.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 2.6407 -4.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 2.9624 -5.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 3.7444 -5.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 4.2069 -4.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 3.8776 -3.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 4.0982 -6.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9971 3.6795 -1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 1
3 4 1 0
4 5 1 0
5 10 1 0
6 5 2 0
6 7 1 0
7 8 2 0
8 9 1 0
10 9 2 0
11 2 1 0
12 11 1 0
12 13 1 6
14 12 1 0
14 22 1 1
15 20 1 0
15 14 1 0
16 15 2 0
17 18 2 0
17 16 1 0
18 19 1 0
19 20 2 0
21 18 1 0
M END
| 3,783 | -0.288025 | -2.241464 | -1.750059 | -5.891265 | -0.097961 | 5.793304 | -26,671.584239 |
2,727 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc2nonc12 | RDKit 3D
27 29 0 0 1 0 0 0 0 0999 V2000
0.2687 -1.2128 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -0.9516 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 0.2296 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 0.2826 0.9308 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5002 -0.8881 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -2.0325 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 -2.0596 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 -3.3106 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9669 -0.7849 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7455 -1.6638 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 0.4423 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 0.6807 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2908 1.1016 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0514 1.7434 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 0.3866 2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 1.5402 3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0878 1.6885 4.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 0.6790 5.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 -0.5402 4.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 -1.6677 5.3137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -2.4948 4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.9085 3.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 -0.6881 3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 1.5330 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 2.5797 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 1.5013 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 2.7749 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 15 1 1
5 4 1 0
6 5 2 0
7 6 1 0
7 2 1 0
8 6 1 0
9 5 1 0
9 11 1 0
10 9 2 0
11 12 1 0
12 14 1 0
13 12 1 0
15 16 2 0
15 23 1 0
16 17 1 0
17 18 2 0
19 20 2 0
19 18 1 0
21 20 1 0
22 23 2 0
22 21 1 0
23 19 1 0
24 3 1 0
24 25 2 0
26 24 1 0
27 26 1 0
M END
| 3,784 | -1.873558 | 1.140912 | -2.360206 | -5.59194 | -2.157863 | 3.434077 | -34,748.407673 |
2,729 | O=C(Cc1ccsc1-c1ccccc1)NO | RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.5572 -0.4734 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 0.3900 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 0.5290 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -0.1827 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4969 -1.0519 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 -1.1972 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -0.0349 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 1.1073 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 0.8180 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 -0.5118 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 -1.4592 -0.5199 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9499 2.5179 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 3.1682 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 4.2585 1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8906 2.5300 2.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 3.0523 3.4636 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 6 2 0
5 4 1 0
6 1 1 0
7 4 1 0
8 7 2 0
8 12 1 0
9 8 1 0
10 11 1 0
10 9 2 0
11 7 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
M END
| 3,786 | -0.230037 | -2.529076 | -1.692419 | -6.174263 | -1.19458 | 4.979683 | -29,040.837826 |
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