index
int64 0
3.9M
| SMILES
stringlengths 1
144
| sdf
stringlengths 141
4.31k
| cid
int64 0
75.3M
| dipole x
float64 -26.56
36.9
| dipole y
float64 -30.02
34.3
| dipole z
float64 -38.84
24.5
| homo
float64 -137.32
16.7
| lumo
float64 -57.29
38.7
| Y
float64 0.31
116
| scf energy
float64 -369,036.7
-31.99
|
---|---|---|---|---|---|---|---|---|---|---|
3,898,177 |
CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)F
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
3.0100 -2.1196 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 7 1 0
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M END
| 75,218,035 | -0.643685 | 1.29197 | -2.253412 | -6.974278 | -0.52518 | 6.449098 | -23,680.313345 |
3,898,178 |
C[C@H](O)C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O
|
RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
4.6032 0.3177 -2.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 -0.3167 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 -4.1468 -3.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0897 -1.5856 -3.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
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4 10 1 0
5 7 1 0
5 13 1 0
5 2 1 1
6 13 1 0
6 8 1 0
7 8 1 0
9 3 1 0
7 11 1 6
8 12 1 6
M END
| 75,218,082 | -3.645242 | 2.326909 | 0.063021 | -6.90625 | 0.827226 | 7.733476 | -18,790.870241 |
3,898,179 |
CCOC(=O)/C=C/Oc1ccc(CCO)cc1
|
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
10.3597 3.8455 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5957 -4.8383 -2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2885 0.6837 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 -5.9095 -4.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 17 1 0
10 8 2 0
11 3 1 0
12 5 1 0
12 17 1 0
13 8 1 0
13 16 1 0
14 9 1 0
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M END
| 75,218,083 | 0.406614 | -1.132454 | 1.223799 | -6.277667 | -0.97961 | 5.298057 | -21,929.520721 |
3,898,180 |
CCC[C@@H]1[C@H](O)[C@H](O)C(=O)C[C@]1(O)C(=O)O
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
0.7320 -0.4409 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 -0.6642 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 0.2336 2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9756 1.1655 2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6293 0.1563 1.8184 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5366 -0.2238 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1938 -1.2708 1.9904 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7031 -1.3665 1.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4628 1.2127 4.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 1.2666 2.4903 C 0 0 1 0 0 0 0 0 0 0 0 0
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7 12 1 1
8 7 1 0
8 13 1 1
8 6 1 0
9 15 1 0
9 14 2 0
10 16 1 1
10 9 1 0
M END
| 75,218,242 | -2.320116 | 1.891424 | -5.636272 | -7.134825 | -1.036754 | 6.098071 | -22,912.654307 |
3,898,181 |
CC(C)(/C=N/O)c1ccc(O)c(O)c1
|
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
0.9175 -0.1851 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -0.8022 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 2.4777 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 3.7835 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9352 1.3934 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 4.0406 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8184 -1.6963 -1.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 5.2925 0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1766 -2.1121 -2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
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6 10 1 0
7 3 1 0
8 12 1 0
8 4 1 0
9 8 2 0
10 7 1 0
10 2 1 0
13 9 1 0
14 11 1 0
M END
| 75,218,245 | -1.197796 | -0.441734 | 0.460808 | -5.562007 | 0.016327 | 5.578334 | -18,210.705487 |
3,898,185 |
CC1(C)O[C@H]2CC(=O)O[C@]23CCCC(=O)C[C@@H]13
|
RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
2.0981 0.2094 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1547 0.6116 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9784 2.5817 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1446 3.7179 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7128 1.1812 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 2.6765 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -1.7304 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 3.8829 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 5 1 0
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11 7 1 0
12 16 1 0
12 2 1 0
13 17 1 0
13 5 1 6
13 9 1 0
13 10 1 0
14 8 2 0
15 11 2 0
M END
| 75,218,877 | 1.599675 | -1.275101 | 4.165301 | -6.66951 | -0.546949 | 6.122562 | -21,963.237812 |
3,898,188 |
C=CC[C@H]1[C@@H]2CC(=O)C[C@@H]([C@H]2O)N1C(=O)OC
|
RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
0.5756 -0.9040 2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2513 -0.1709 1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 -1.1047 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 -0.1135 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -1.8434 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 -0.1618 -2.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 -1.6136 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5295 -0.7620 -1.0192 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4896 -0.6605 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2277 0.7435 -1.6807 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6884 0.6248 -1.6660 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8004 0.3922 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5423 0.2422 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 -2.5428 -2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 0.6592 -2.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6855 1.0498 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9470 -0.2792 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 3 1 0
8 5 1 6
6 7 1 0
10 6 1 6
7 5 1 0
8 9 1 0
9 4 1 1
10 11 1 0
10 13 1 0
11 8 1 0
12 17 1 0
13 12 1 0
13 9 1 0
14 7 2 0
11 15 1 6
16 12 2 0
17 2 1 0
M END
| 75,218,884 | -2.736764 | 2.044258 | 1.976391 | -6.411002 | -0.348306 | 6.062697 | -22,398.840227 |
3,898,189 |
C=CC[C@@H](C[C@@H]1CO1)OCOC
|
RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
1.9526 -4.4009 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 2.1038 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -3.2017 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -1.8997 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 -1.7968 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 -0.9265 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 0.3192 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -1.0633 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5961 -0.9986 -1.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8126 1.5534 1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4322 0.1709 -1.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -0.7410 0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
2 10 1 0
3 4 1 0
3 1 2 0
8 5 1 6
6 11 1 0
6 9 1 0
8 4 1 0
9 5 1 1
10 7 1 0
11 9 1 0
12 8 1 0
12 7 1 0
M END
| 75,218,899 | -0.317235 | -1.33191 | -0.69636 | -6.781077 | 0.552391 | 7.333468 | -15,732.843828 |
3,898,192 |
C=CC[C@H](O)[C@@H](C)c1ccc(C)c(OC)c1
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
2.2690 1.9017 -2.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -3.8427 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 -0.9796 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 -1.1252 4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 1.0118 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 1.3083 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 -3.1632 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 -2.4043 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 -1.3461 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -3.0339 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8593 -0.6580 -0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0872 -1.4843 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 0.8712 -0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6240 -2.1048 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 1.6032 -1.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -2.0210 4.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
5 6 1 0
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7 10 2 0
8 12 2 0
8 7 1 0
9 14 2 0
10 14 1 0
10 2 1 0
11 3 1 1
11 13 1 0
11 12 1 0
12 9 1 0
14 16 1 0
13 15 1 6
16 4 1 0
M END
| 75,218,909 | -0.580327 | -0.068569 | 0.45368 | -5.749766 | 0.117009 | 5.866775 | -18,937.736276 |
3,898,193 |
COc1ccc(/C(O)=N\C=C\C=C\C=O)cc1
|
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
1.1580 0.9995 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 -1.7537 -7.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 -1.5958 -7.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -1.6712 -8.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 -0.0091 -3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 -1.4923 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 0.3637 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 -1.1376 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -1.6736 -5.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -1.8444 -8.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 -0.9402 -3.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 -0.2038 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -1.3179 -4.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.5363 -5.7014 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -2.0620 -7.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2874 -1.4481 -4.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 0.0798 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 9 2 0
4 2 2 0
5 11 2 0
5 7 1 0
6 8 2 0
7 12 2 0
9 14 1 0
10 4 1 0
10 15 2 0
11 6 1 0
12 8 1 0
12 17 1 0
13 16 1 0
13 11 1 0
14 13 2 0
17 1 1 0
M END
| 75,218,915 | 2.147799 | 3.23881 | 5.573087 | -5.589218 | -2.000037 | 3.589182 | -21,322.083519 |
3,898,194 |
CO/C(C(C)=O)=C(C)/N=C(/O)c1ccccn1
|
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
0.5952 -0.8622 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 2.3713 -2.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 1.9406 -4.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 1.0281 2.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 0.5663 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 0.7366 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 -0.1684 3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 0.2059 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 2.5585 -2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 -0.0162 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 1.4390 -2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 -0.4010 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 -0.4499 2.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 -0.2264 -1.5303 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 3.6440 -3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -0.9781 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 1.7221 -2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
3 17 1 0
4 5 2 0
6 4 1 0
7 5 1 0
8 1 1 0
8 14 1 0
9 11 1 0
9 2 1 0
10 6 2 0
10 13 1 0
11 8 2 0
12 16 1 0
12 10 1 0
13 7 2 0
14 12 2 0
15 9 2 0
17 11 1 0
M END
| 75,218,919 | -1.499745 | -2.188539 | 5.332847 | -5.695343 | -2.027248 | 3.668095 | -21,791.91756 |
3,898,195 |
CO/C(C(C)=O)=C(/N=C(\C)O)c1cccs1
|
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
2.6408 0.7804 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2439 -1.5281 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 1.8382 -2.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 1.8374 -5.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 1.4088 -4.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 2.1478 -4.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 0.5477 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 -0.1467 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 1.3915 -3.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 1.0224 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6839 0.8370 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 0.9501 -0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 0.1688 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3281 -0.0741 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 0.8545 -2.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 1.9172 -3.0687 S 0 0 0 0 0 0 0 0 0 0 0 0
2 8 1 0
3 15 1 0
4 6 2 0
4 5 1 0
5 9 2 0
6 16 1 0
7 1 1 0
8 14 1 0
9 16 1 0
9 10 1 0
10 11 2 0
10 12 1 0
11 7 1 0
12 8 2 0
13 7 2 0
15 11 1 0
M END
| 75,218,923 | 3.324327 | -2.045836 | -0.640038 | -5.513027 | -1.627241 | 3.885786 | -30,083.530272 |
3,898,196 |
CCCCC[CH]/C=C1/[N][C@@H]1C(=O)OC
|
RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
3.6705 2.2851 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0501 1.4478 -3.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 0.8282 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 -0.2130 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 -0.2567 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3934 -1.3538 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7828 -1.3684 -2.8683 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6388 -2.4013 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9672 -2.3238 -3.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9670 -1.5275 -4.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7629 -0.5104 -3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0327 -2.9763 -3.5075 N 0 0 0 0 0 2 0 0 0 0 0 0
10.9372 -0.4934 -2.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2674 0.4141 -4.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 8 1 0
7 6 1 0
9 8 2 0
10 12 1 0
10 9 1 0
10 11 1 1
11 13 2 0
12 9 1 0
14 2 1 0
14 11 1 0
M RAD 2 7 2 12 2
M END
| 75,218,931 | -3.662281 | 2.313226 | -0.579312 | -7.001489 | -1.45853 | 5.542959 | -17,266.855191 |
3,898,197 |
C/C=C/[C@@H]1Oc2ccccc2[C@@H]1C
|
RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
0.9627 0.2970 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 1.6193 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 0.0186 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 -0.8775 2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4985 -2.1785 2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -0.1240 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3563 0.1477 1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3375 -2.4926 1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 0.7214 0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2047 -0.1512 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4201 -0.3762 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7130 -1.4595 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5742 -1.6014 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
3 6 2 0
5 4 2 0
11 6 1 1
7 4 1 0
8 5 1 0
9 10 1 0
9 2 1 1
10 7 2 0
11 9 1 0
11 13 1 0
12 10 1 0
12 8 2 0
13 12 1 0
M END
| 75,218,957 | -0.509684 | 1.547294 | -0.879827 | -5.605545 | 0.07075 | 5.676295 | -14,718.97776 |
3,898,198 |
COc1ccc2c(c1)C[C@@H]1C[C@H]2CC(=O)O1
|
RDKit 3D
16 18 0 0 1 0 0 0 0 0999 V2000
2.3467 -0.0173 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 0.7902 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 1.8870 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 2.2824 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 4.7791 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 5.5957 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 4.8198 3.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 3.3896 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 4.3811 2.8537 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4541 0.9855 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 5.9088 1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4125 3.1991 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 5.5478 3.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 5.6776 3.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0331 -0.1489 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 6.1376 2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
2 3 2 0
4 10 2 0
4 8 1 0
5 8 1 0
11 5 1 6
6 9 1 0
8 12 2 0
9 7 1 1
10 2 1 0
11 6 1 0
11 16 1 0
12 3 1 0
12 9 1 0
13 7 1 0
13 14 2 0
15 10 1 0
16 13 1 0
M END
| 75,218,963 | 3.394932 | -1.006784 | -3.001564 | -5.934803 | -0.261229 | 5.673574 | -19,850.533582 |
3,898,199 |
Cn1cccc1/C(O)=N\C=C\C=C\C=O
|
RDKit 3D
15 15 0 0 0 0 0 0 0 0999 V2000
5.0198 1.4144 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 1.6275 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 2.2991 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 1.9365 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 -1.4982 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -0.4621 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 1.9233 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2557 -0.8971 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 1.1873 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 0.7513 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 2.1089 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 2.5926 -0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 0.4628 0.7088 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 1.4033 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 2.9743 -0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
3 7 2 0
3 2 1 0
4 2 2 0
4 9 1 0
5 8 2 0
6 10 2 0
6 5 1 0
10 13 1 0
11 10 1 0
12 11 2 0
12 7 1 0
13 8 1 0
13 1 1 0
14 9 2 0
15 11 1 0
M END
| 75,218,966 | 9.75832 | -2.662533 | 1.553791 | -5.662689 | -2.0082 | 3.654489 | -18,674.65654 |
3,898,200 |
CC(=C/C=O)/C=C/N=C(/O)c1ccccc1
|
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
1.6261 0.0484 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 -3.3823 -3.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 -2.0357 -3.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6753 -4.3121 -4.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -1.6173 -3.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 -3.8961 -4.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 0.1655 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 1.7586 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 -0.8684 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 2.5256 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 0.6999 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9895 -2.5443 -4.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 -2.1087 -4.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -1.3146 -3.5368 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 3.4668 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 -2.6340 -5.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
4 2 1 0
5 3 1 0
6 4 2 0
6 12 1 0
7 11 1 0
9 7 2 0
10 8 1 0
10 15 2 0
11 8 2 0
11 1 1 0
12 5 2 0
13 12 1 0
13 14 2 0
14 9 1 0
16 13 1 0
M END
| 75,218,968 | -6.784142 | -5.867395 | -2.992785 | -5.768814 | -2.021806 | 3.747008 | -19,275.468102 |
3,898,202 |
COC(=O)[C@@H]1CO[C@H](C(F)(F)F)N1
|
RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
3.1944 -0.8964 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -2.9535 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -1.4127 -2.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0971 -0.8881 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 -2.0531 -4.4170 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6935 -2.3198 -4.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 -1.2113 -4.9927 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -2.6410 -3.3470 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 -3.3220 -5.3952 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -0.9053 -3.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0756 -0.1756 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -1.3231 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -3.1643 -3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 1 1
4 12 1 0
5 13 1 0
5 10 1 0
5 6 1 1
6 8 1 0
7 6 1 0
9 6 1 0
10 3 1 0
11 4 2 0
12 1 1 0
13 2 1 0
M END
| 75,219,058 | -1.561164 | -0.0492 | 3.041743 | -6.751145 | -0.179595 | 6.571549 | -22,133.470026 |
3,898,203 |
COC(=O)[C@@H]1CO[C@@](C)(C(F)(F)F)N1
|
RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
0.6296 0.5223 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4148 -0.2677 -5.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2149 -1.4553 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 -0.0075 -1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5063 0.2242 -3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 0.0776 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8458 0.1132 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 -0.7309 2.2911 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1382 -0.2536 1.2173 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 1.3467 1.9330 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.8870 -0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 0.8545 -3.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 -0.3853 -3.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -1.2717 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
2 13 1 0
3 14 1 0
4 3 1 0
4 11 1 0
4 5 1 6
6 1 1 1
6 7 1 0
7 10 1 0
7 8 1 0
9 7 1 0
11 6 1 0
12 5 2 0
13 5 1 0
14 6 1 0
M END
| 75,219,060 | 0.698596 | -0.792814 | -3.121046 | -7.031422 | -0.193201 | 6.838221 | -23,203.553646 |
3,898,204 |
COC(=O)[C@@H]1CS[C@H](C(F)(F)F)N1
|
RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
4.8485 -0.4284 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -3.9503 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 -2.4441 1.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1186 -1.5942 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -3.3127 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5496 -3.5686 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -2.5004 -1.4149 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 -3.8053 -1.8650 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -4.6271 -0.9800 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -2.2768 0.4078 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 -1.3638 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 -1.1862 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -4.8813 1.1801 S 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
3 2 1 0
3 4 1 6
4 12 1 0
5 13 1 0
5 6 1 6
7 6 1 0
8 6 1 0
9 6 1 0
10 5 1 0
10 3 1 0
11 4 2 0
13 2 1 0
M END
| 75,219,061 | 2.401481 | 1.506743 | 3.087145 | -6.435493 | -0.560555 | 5.874938 | -30,922.200529 |
3,898,205 |
C/C=C/[C@@H]1C[C@@H]2C=CCC(=O)N2O1
|
RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
1.0120 -1.6827 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 -1.5767 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2075 0.0458 -2.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.5698 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1269 0.7028 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6853 -1.3522 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 0.7377 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5289 0.0956 -0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5321 -0.4361 0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8244 -1.8735 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -1.2941 -0.7267 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 -2.7905 -2.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 -1.6306 0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 2 0
3 5 2 0
9 4 1 6
5 8 1 0
6 3 1 0
6 10 1 0
7 9 1 0
8 7 1 6
10 11 1 0
11 8 1 0
11 13 1 0
12 10 2 0
13 9 1 0
M END
| 75,219,084 | 1.354547 | 4.278772 | -0.09546 | -6.209638 | 0.087076 | 6.296715 | -16,163.644897 |
3,898,206 |
CCC[C@H](O)C[C@@H]1CCCC(O)=N1
|
RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
6.7414 2.5048 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0058 1.1886 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 -2.9412 2.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 1.3780 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 -1.9804 2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -2.1866 4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -1.0625 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 -0.7633 1.6893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8780 0.1192 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6587 -0.8195 3.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.1902 2.5358 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 0.4482 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -0.1950 4.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
3 6 1 0
4 9 1 0
5 3 1 0
8 7 1 6
8 5 1 0
8 11 1 0
9 12 1 1
9 7 1 0
10 6 1 0
10 13 1 0
11 10 2 0
M END
| 75,219,085 | 2.073492 | -3.631369 | 3.049116 | -6.274945 | 0.410892 | 6.685837 | -16,264.200097 |
3,898,210 |
C/N=C(/O)[C@@H]1CO[C@H](C(F)(F)F)N1C(C)=O
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
3.6033 1.2371 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9959 1.5987 -3.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 -1.7063 -3.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 -0.1813 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 -0.4192 -2.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7929 0.8121 -3.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -2.2353 -1.4577 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4978 -2.4864 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -2.0458 -1.0877 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -1.8284 -3.1415 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -3.7914 -2.1849 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 1.6614 -3.7609 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 -0.7977 -1.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 -0.7669 0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 0.9614 -3.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 -2.7542 -2.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
3 5 1 0
3 16 1 0
4 1 1 0
4 14 2 0
5 13 1 0
5 6 1 6
7 13 1 0
7 8 1 6
8 9 1 0
10 8 1 0
11 8 1 0
12 2 1 0
12 6 2 0
13 4 1 0
15 6 1 0
16 7 1 0
M END
| 75,219,112 | 3.469147 | -0.21317 | -0.079102 | -6.911692 | -0.236739 | 6.674953 | -25,746.136409 |
3,898,212 |
CC1(C)CC(=O)C2=C(O1)[C@@H](O)[C@H](O)[C@@H]1O[C@H]21
|
RDKit 3D
16 18 0 0 1 0 0 0 0 0999 V2000
1.0158 0.1664 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 -0.0818 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 -1.2689 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -1.2997 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1076 0.0186 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 2.5139 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3816 2.6474 0.8249 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3586 1.1506 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 0.1265 1.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1887 1.4465 1.3623 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5245 -0.0391 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1098 -2.3500 0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 2.7349 2.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4989 2.7407 -0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5065 0.4793 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 1.1809 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
2 11 1 0
3 4 1 0
4 12 2 0
4 5 1 0
5 9 1 0
6 13 1 1
7 6 1 0
7 10 1 0
8 5 2 0
8 6 1 0
10 9 1 0
11 1 1 0
11 16 1 0
11 3 1 0
7 14 1 6
10 15 1 6
9 15 1 6
16 8 1 0
M END
| 75,219,158 | -2.507332 | 0.038855 | 0.712839 | -6.64502 | -1.561934 | 5.083087 | -21,868.39311 |
3,898,214 |
C[C@@H](c1ccccc1)N([O])[CH]C(F)(F)F
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
2.9283 -1.1093 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 0.3326 -4.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 1.0691 -4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 -0.4097 -3.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 1.0607 -2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0386 -0.4268 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 2.0870 0.8705 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6057 0.2860 -0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1508 0.3081 -1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 2.9901 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 4.1261 1.3954 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 2.4602 1.1974 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 3.3324 -0.5738 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 0.8912 0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 0.1718 0.5243 O 0 0 0 0 0 1 0 0 0 0 0 0
2 3 2 0
2 4 1 0
3 5 1 0
4 6 2 0
5 9 2 0
6 9 1 0
8 1 1 1
8 14 1 0
9 8 1 0
10 7 1 0
10 12 1 0
10 11 1 0
13 10 1 0
14 15 1 0
14 7 1 0
M RAD 2 7 2 15 2
M END
| 75,219,187 | 1.088893 | -0.532742 | -1.253788 | -6.66951 | -1.510232 | 5.159279 | -22,218.447246 |
3,898,217 |
C/C=C/[C@H]1Oc2ccc(C(=O)OC)cc2[C@H]1C
|
RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
0.6341 0.0117 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -3.9171 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0343 -6.5586 2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -0.2242 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -1.1540 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4091 -2.9723 4.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3626 -2.0550 4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8304 -3.8739 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -2.7615 0.8490 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6570 -3.8757 3.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7901 -2.9630 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 -1.3725 1.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5690 -2.0675 2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7991 -4.8093 3.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5376 -4.8565 4.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9452 -5.6307 2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 -1.2352 2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
4 5 2 0
12 5 1 1
7 6 2 0
8 10 2 0
9 2 1 1
9 12 1 0
9 11 1 0
10 14 1 0
10 6 1 0
11 8 1 0
11 13 2 0
12 17 1 0
13 7 1 0
14 15 2 0
16 3 1 0
16 14 1 0
17 13 1 0
M END
| 75,219,277 | -2.451901 | 0.163319 | -3.386982 | -5.92664 | -0.791851 | 5.134788 | -20,919.97341 |
3,898,218 |
N[C@H](CCCO)Cc1ccccc1CO
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
-1.6623 -1.0664 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 -1.8249 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 4.0112 2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 0.2158 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 -1.2864 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 3.2166 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 3.8216 3.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 2.2118 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 0.4651 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 0.7806 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 0.0041 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 3.2856 -0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3246 4.5922 -0.9514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 2.4166 3.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 0.3775 2.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 5 1 0
3 7 1 0
4 1 1 0
4 10 2 0
6 3 1 0
7 14 1 0
8 10 1 0
8 12 1 0
9 15 1 0
10 11 1 0
11 5 2 0
11 9 1 0
12 6 1 0
12 13 1 6
M END
| 75,219,286 | -0.567398 | 2.688279 | 1.896814 | -6.1661 | 0.065307 | 6.231407 | -18,337.394759 |
3,898,219 |
N[C@H](CCCCO)Cc1ccccc1CO
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
-0.8281 0.0458 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 -1.0660 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 3.8722 2.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 3.7460 4.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 1.2175 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 -0.9859 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 3.6327 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 3.9683 5.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 2.6475 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 0.1838 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 1.3211 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6197 0.1896 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 3.7875 0.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9234 5.0729 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 5.2801 5.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 0.4819 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 2 1 0
2 6 2 0
3 4 1 0
4 8 1 0
5 11 1 0
6 12 1 0
7 3 1 0
8 15 1 0
9 13 1 0
11 9 1 0
11 12 2 0
12 10 1 0
13 7 1 0
13 14 1 1
16 10 1 0
M END
| 75,219,287 | -0.615472 | -1.93835 | -1.01428 | -6.291272 | -0.258508 | 6.032764 | -19,407.098236 |
3,898,224 |
C=C[C@@H](CC)[C@H](O)c1ccc([N+](=O)[O-])o1
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
1.0821 -0.9117 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 -2.3906 2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -0.3765 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 -2.4176 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 -1.4083 -2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 -2.5832 -3.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -1.0130 0.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2564 -1.7506 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -3.5524 -2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -0.9453 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7983 -4.9255 -2.7974 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 0.4009 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 -5.3396 -3.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 -5.5877 -1.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -3.0699 -1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
3 7 1 0
4 2 1 0
5 8 2 0
6 5 1 0
6 9 2 0
7 4 1 6
8 15 1 0
8 10 1 0
9 15 1 0
10 7 1 0
11 9 1 0
11 14 1 0
10 12 1 6
13 11 2 0
M CHG 2 11 1 14 -1
M END
| 75,219,330 | -0.584518 | 4.520125 | 0.655022 | -7.001489 | -2.43814 | 4.563349 | -20,255.437604 |
3,898,225 |
CCOCOC/C=C/c1ccccc1
|
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
10.1733 -0.2834 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6114 1.0950 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 5.4389 4.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 6.2875 5.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 4.3387 4.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2031 3.8047 2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1907 6.0375 4.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 4.0903 3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7935 4.7339 3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6243 3.6445 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9412 3.3798 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 4.9394 3.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3585 2.0551 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 3.6681 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 13 1 0
3 4 2 0
5 3 1 0
6 9 2 0
7 4 1 0
8 12 1 0
8 5 2 0
9 12 1 0
10 6 1 0
11 13 1 0
11 14 1 0
12 7 2 0
14 10 1 0
M END
| 75,219,341 | -0.210836 | -0.326867 | 0.120648 | -5.956572 | -0.85988 | 5.096692 | -16,798.279301 |
3,898,226 |
CCOC(=O)O[C@H]1C=C[C@H](c2ccsc2)C1
|
RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
1.6608 -0.0760 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -1.5510 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6045 -4.1419 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 -4.4788 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7455 -3.1021 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0262 -2.7992 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8102 -2.1191 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3745 -1.7867 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9894 -2.6862 -0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3564 -2.5175 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 -3.3203 1.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7567 -2.3909 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -1.8611 2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 -2.3395 1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 -3.1372 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8027 -1.7915 1.0451 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 9 1 0
3 4 2 0
4 11 1 0
5 6 2 0
7 11 1 0
8 10 2 0
8 16 1 0
9 10 1 1
9 7 1 0
10 5 1 0
12 13 2 0
14 12 1 0
14 2 1 0
11 15 1 6
15 12 1 0
16 6 1 0
M END
| 75,219,369 | -0.499566 | -0.185251 | -0.445507 | -6.293993 | -0.345585 | 5.948409 | -29,648.192233 |
3,898,227 |
O[C@@H]1CC=C[C@@H]1c1cccc(Br)c1
|
RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
0.7601 0.2342 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7307 -3.9195 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 -0.8493 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 0.5675 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -2.7424 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -4.9886 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.2887 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 -1.6265 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 -0.2057 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -2.8265 0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3901 -4.1705 -0.3838 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0529 0.2444 2.1619 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 -3.9719 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 4 1 0
2 6 1 0
2 5 2 0
3 8 1 0
4 9 2 0
5 10 1 0
6 11 1 0
10 8 1 6
8 7 2 0
9 7 1 0
9 12 1 0
11 10 1 0
11 13 1 6
M END
| 75,219,370 | -2.989531 | -0.514966 | -1.171383 | -6.522569 | -0.342863 | 6.179706 | -83,671.388736 |
3,898,228 |
Cc1cc([C@H]2C=CC[C@H]2O)ccc1F
|
RDKit 3D
14 15 0 0 1 0 0 0 0 0999 V2000
1.1193 -0.4998 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4877 3.7507 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 2.9678 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 4.3089 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 0.7086 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 -0.4780 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 1.1243 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -0.0564 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 1.5258 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 2.8488 0.1537 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9010 -0.8345 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 4.0859 -0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2725 -1.9894 -1.2230 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 4.0035 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 10 1 0
4 2 1 0
4 12 1 0
5 9 2 0
6 5 1 0
6 11 2 0
8 7 2 0
8 1 1 0
10 9 1 6
9 7 1 0
11 8 1 0
12 10 1 0
13 11 1 0
12 14 1 6
M END
| 75,219,371 | 1.29718 | -0.079196 | 0.091873 | -6.351137 | -0.231297 | 6.11984 | -17,419.088917 |
3,898,233 |
C=C1[C@@H]2[C@@H](Cc3ccccc3)OC(=O)N12
|
RDKit 3D
15 17 0 0 1 0 0 0 0 0999 V2000
0.3449 -0.1326 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 6.5475 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 6.1783 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 5.6374 -2.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 4.9042 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 4.3664 -2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6388 2.5886 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4696 0.5012 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 3.9803 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 1.5116 -1.2053 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2683 1.5703 0.2812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4047 -0.4397 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.3487 0.9184 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -1.5095 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2260 0.2091 -1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
4 2 1 0
5 3 1 0
6 4 2 0
6 9 1 0
10 7 1 1
8 13 1 0
8 1 2 0
9 7 1 0
9 5 2 0
10 11 1 0
11 8 1 6
11 13 1 0
12 14 2 0
12 13 1 0
15 10 1 0
15 12 1 0
M END
| 75,219,393 | -2.566743 | 4.601184 | -0.893955 | -6.928019 | -0.495247 | 6.432771 | -18,205.26634 |
3,898,234 |
C=C1[C@@H]2[C@@H](CCc3ccc(C)o3)OC(=O)N12
|
RDKit 3D
16 18 0 0 1 0 0 0 0 0999 V2000
3.8661 4.3382 -2.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9686 3.1346 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 4.7664 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4815 3.8901 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1695 1.3633 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4187 0.9681 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5418 4.0363 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0992 2.1564 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5827 2.6803 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6105 1.8929 -0.2609 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8665 1.4431 -1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2638 1.3377 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8596 1.0020 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7729 1.1864 2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 2.7577 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0093 1.8489 1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 8 2 0
3 4 1 0
10 6 1 1
6 5 1 0
7 15 1 0
7 3 2 0
8 13 1 0
9 5 1 0
9 4 2 0
10 16 1 0
11 8 1 1
11 10 1 0
11 13 1 0
12 14 2 0
13 12 1 0
15 9 1 0
16 12 1 0
M END
| 75,219,395 | -2.557067 | 1.645843 | -4.091811 | -5.839563 | -0.032654 | 5.80691 | -20,284.623188 |
3,898,238 |
COc1cccc([C@H]2C=C[C@H](O)C2)c1
|
RDKit 3D
14 15 0 0 1 0 0 0 0 0999 V2000
1.6596 -1.6428 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -1.9081 2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8554 -0.7368 3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 -1.8797 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 2.7541 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 4.0144 2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 2.6752 4.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 0.5313 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.5004 2.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 1.7871 3.3610 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4672 4.1466 3.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1037 -0.6474 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 4.8177 4.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 -0.4874 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0
2 3 2 0
4 2 1 0
5 6 2 0
5 10 1 0
6 11 1 0
8 9 2 0
10 9 1 6
9 3 1 0
10 7 1 0
11 7 1 0
11 13 1 1
12 8 1 0
12 4 2 0
14 12 1 0
M END
| 75,219,438 | 0.185254 | -2.461082 | -1.276767 | -5.893986 | -0.019048 | 5.874938 | -16,765.20109 |
3,898,240 |
O[C@H]1C=C[C@H](c2cccc(Br)c2)C1
|
RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
0.6280 0.5536 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1907 -0.5762 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 0.9399 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -3.7696 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -4.1469 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 -0.9603 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 -2.3369 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -1.3440 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -2.5565 0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0738 0.1687 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 -3.2983 1.9911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9569 0.6720 2.8662 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 -4.0636 2.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
2 1 1 0
2 8 2 0
3 10 1 0
4 5 2 0
5 11 1 0
6 10 2 0
7 11 1 0
8 6 1 0
9 8 1 1
9 4 1 0
9 7 1 0
10 12 1 0
11 13 1 6
M END
| 75,219,440 | -0.032523 | -0.907251 | -2.906914 | -6.574271 | -0.459872 | 6.114398 | -83,671.406569 |
3,898,242 |
COc1cc(F)cc([C@@H]2C=C[C@H](O)C2)c1
|
RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
3.1085 -1.4379 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 5.0253 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 5.9354 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 2.5202 -3.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 5.0518 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 2.1312 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 0.2354 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 4.5204 -1.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8156 3.0218 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 1.1470 -3.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 6.1999 -0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4801 0.7457 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 0.6582 -4.4015 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6791 6.2742 -0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -0.0273 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
2 3 2 0
4 9 2 0
5 8 1 0
5 11 1 0
7 12 1 0
8 2 1 0
8 9 1 1
9 6 1 0
10 4 1 0
10 7 2 0
11 14 1 1
11 3 1 0
12 6 2 0
12 15 1 0
13 10 1 0
M END
| 75,219,442 | 0.666165 | -1.947705 | 1.004094 | -6.076302 | -0.103403 | 5.972899 | -19,465.515681 |
3,898,243 |
COc1ccc([C@H]2C=C[C@H](O)C2)cc1C
|
RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
1.0003 0.2894 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -3.6211 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9711 1.9260 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 -0.4793 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1250 2.1881 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 -1.5444 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 1.0654 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4448 2.1333 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 0.0288 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7959 0.8428 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 2.0049 -0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9099 2.5700 -1.6127 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9702 -1.2939 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1541 3.9671 -1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -2.2673 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
4 6 2 0
5 3 2 0
6 13 1 0
7 9 1 0
8 12 1 0
8 11 1 0
9 13 2 0
9 1 1 0
10 4 1 0
10 7 2 0
11 10 1 6
11 3 1 0
12 5 1 0
13 15 1 0
12 14 1 1
15 2 1 0
M END
| 75,219,443 | -0.860007 | -1.881583 | 1.326272 | -5.638199 | 0.054423 | 5.692622 | -17,835.102078 |
3,898,245 |
O[C@H]1C=C[C@H](c2ccccc2F)C1
|
RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
-0.8840 -0.5122 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 -0.8526 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 0.5057 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 -0.1743 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 3.6974 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 4.2658 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 2.2444 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 2.3307 0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4922 3.4144 2.0562 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4673 1.2086 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 0.8340 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 1.4738 2.4511 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 4.1263 2.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 4 1 0
3 1 1 0
3 10 2 0
5 6 2 0
6 9 1 0
7 9 1 0
8 10 1 1
8 5 1 0
8 7 1 0
9 13 1 6
10 11 1 0
11 4 2 0
11 12 1 0
M END
| 75,219,445 | -1.088101 | -0.625036 | -2.47294 | -6.457262 | -0.329258 | 6.128004 | -16,349.15164 |
3,898,246 |
C=C(C(C)C)[C@H]1[N][C](O)O[C@@H]1C(C)C
|
RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
1.8551 -1.3684 2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 -0.4137 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0906 -0.2239 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 -0.9803 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 1.4714 3.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 -0.5765 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7286 0.1701 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 0.7774 2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 1.3172 1.7270 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7478 0.6007 2.2222 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7196 2.7673 2.7370 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6769 2.7386 2.0040 N 0 0 0 0 0 2 0 0 0 0 0 0
6.2805 3.8538 3.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 1.6335 3.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
4 7 1 0
6 8 1 0
6 1 1 0
7 3 1 0
10 7 1 6
8 5 2 0
9 12 1 0
9 10 1 0
9 8 1 1
10 14 1 0
11 14 1 0
11 13 1 0
12 11 1 0
M RAD 2 11 2 12 2
M END
| 75,219,455 | -0.175418 | -1.07775 | -0.957538 | -6.495358 | 0.680285 | 7.175642 | -17,300.76379 |
3,898,247 |
C=C(CCCC)[C@H]1N=C(O)O[C@@H]1C(C)C
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
4.4792 -4.5445 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4705 -0.1205 -4.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4082 -2.3488 -5.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 -2.4474 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -5.2188 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9444 -4.3081 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7704 -3.1510 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6008 -1.6155 -3.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0100 -2.3118 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3849 -1.2799 -1.3075 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1958 -1.8717 -2.5254 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3362 -0.2906 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2462 -0.2091 -0.7892 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4161 0.4809 -1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4937 -1.2101 -2.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
2 8 1 0
3 8 1 0
5 6 1 0
6 7 1 0
7 9 1 0
11 8 1 6
9 4 2 0
10 13 1 0
10 9 1 1
11 15 1 0
11 10 1 0
12 14 1 0
12 13 2 0
15 12 1 0
M END
| 75,219,456 | -1.221913 | -0.649084 | -0.580925 | -6.470867 | 0.555112 | 7.02598 | -18,370.504673 |
3,898,250 |
C[C@]12C=C[C@@]3(CC[C@@H](O[C]([NH])O)[C@H]3C(=O)C1)O2
|
RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
1.1465 -0.3800 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7090 4.1186 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 2.9228 -2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 -0.5663 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 0.3202 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 0.4409 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 1.2405 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 3.6466 -1.1097 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1517 2.1627 -1.4897 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7655 4.9058 0.8902 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2959 0.1951 -0.4469 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7873 1.7041 -2.0764 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0692 5.9663 0.2533 N 0 0 0 0 0 2 0 0 0 0 0 0
5.8169 1.1395 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 4.7326 2.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 3.7080 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 1.4832 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
2 8 1 0
3 2 1 0
4 11 1 0
5 12 1 0
5 4 2 0
7 14 2 0
7 6 1 0
8 16 1 1
9 8 1 0
9 7 1 1
10 13 1 0
10 15 1 0
11 1 1 1
11 6 1 0
12 3 1 6
12 9 1 0
12 17 1 0
16 10 1 0
17 11 1 0
M RAD 2 10 2 13 2
M END
| 75,219,459 | -1.898822 | 0.721747 | -0.1228 | -6.402839 | -0.315652 | 6.087187 | -22,365.248511 |
3,898,252 |
C=C1[C@@H]2[C@@H](C(C)C)OC(=O)N12
|
RDKit 3D
11 12 0 0 1 0 0 0 0 0999 V2000
2.8394 1.4072 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 -0.5122 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 -4.1671 2.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 -0.0651 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -3.3022 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -2.4011 1.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2083 -0.9710 0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4262 -1.3656 3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 -2.5703 2.4383 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -1.1411 4.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 -0.4824 2.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
4 1 1 0
7 4 1 6
5 9 1 0
5 3 2 0
6 5 1 1
6 9 1 0
7 6 1 0
7 11 1 0
8 10 2 0
9 8 1 0
11 8 1 0
M END
| 75,219,534 | 1.480046 | -0.568341 | -4.695916 | -6.976999 | -0.046259 | 6.93074 | -14,057.647942 |
3,898,253 |
C=C(CC)[C@H]1N=C(O)O[C@@H]1C(C)C
|
RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
2.7566 -0.3809 2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2915 -1.4489 -2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 -1.4687 -2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 -3.2163 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 -1.4546 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0791 -1.0235 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -1.9756 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1216 -0.9776 0.3521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1634 -1.5776 -0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1519 -0.4946 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9413 -0.2732 1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2410 -0.0637 1.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4496 -1.2252 -0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
3 6 1 0
5 1 1 0
9 6 1 6
7 5 1 0
7 4 2 0
8 7 1 1
8 11 1 0
9 13 1 0
9 8 1 0
10 11 2 0
10 12 1 0
13 10 1 0
M END
| 75,219,535 | -1.082584 | 0.044568 | -0.671006 | -6.416445 | 0.3347 | 6.751145 | -16,230.983303 |
3,898,255 |
CC(C)=CC[C@@H]1CCCN1C(=O)OC(C)(C)C
|
RDKit 3D
17 17 0 0 1 0 0 0 0 0999 V2000
1.3027 2.7671 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 2.1313 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 -2.6562 -6.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4795 -2.5040 -5.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 -1.1403 -7.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 2.8227 -3.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 2.0528 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 1.1708 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 0.2867 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 1.7789 -4.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 1.9646 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7650 0.6135 -2.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6247 -0.7110 -4.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -1.7581 -6.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 0.5133 -3.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 -1.7698 -3.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 -0.5780 -5.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
3 14 1 0
5 14 1 0
6 7 1 0
7 12 1 0
8 11 2 0
9 8 1 0
10 15 1 0
10 6 1 0
11 1 1 0
11 2 1 0
12 9 1 1
13 15 1 0
13 16 2 0
14 17 1 0
14 4 1 0
15 12 1 0
17 13 1 0
M END
| 75,219,552 | -0.106225 | 2.224848 | -0.602821 | -6.010995 | 0.832668 | 6.843663 | -20,511.225293 |
3,898,257 |
C=C=C(C)[C@@H]1CCCN1C(=O)OC(C)(C)C
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
3.3198 -0.8635 -3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 1.4777 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 -3.2638 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -3.7812 1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 -1.4759 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 -0.4206 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 -1.8651 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 -0.7798 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 -3.0093 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 0.0264 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1695 -0.8852 0.5127 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8434 -3.0168 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 -2.7231 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 -2.3149 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7680 -4.2189 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 -2.2004 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
3 13 1 0
6 10 2 0
7 9 1 0
7 8 1 0
9 14 1 0
10 2 1 0
11 10 1 6
11 8 1 0
12 16 1 0
13 5 1 0
13 4 1 0
14 12 1 0
14 11 1 0
15 12 2 0
16 13 1 0
M END
| 75,219,554 | 0.677213 | 2.519478 | 0.600261 | -6.225965 | 0.674842 | 6.900807 | -19,407.394434 |
3,898,258 |
C#CC/N=C(/O)[C@H](N)CC(=O)OC
|
RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
8.5540 -3.8857 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7983 3.3101 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9867 -3.4032 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2914 -2.8160 -2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3674 0.5328 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1843 -0.7315 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2135 1.6020 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3989 -1.7758 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3773 -0.3992 0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -2.6725 -2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1916 1.8754 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 -1.6406 -1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9909 2.2397 -1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 3 0
4 10 1 0
4 3 1 0
5 7 1 0
5 6 1 0
6 9 1 1
7 11 2 0
8 12 1 0
8 6 1 0
10 8 2 0
13 2 1 0
13 7 1 0
M END
| 75,219,576 | 3.117875 | 3.681373 | 1.338619 | -6.432771 | -0.329258 | 6.103514 | -17,610.12457 |
3,898,259 |
CC(C)CC(=O)/C(C#N)=C/N(C)C
|
RDKit 3D
13 12 0 0 0 0 0 0 0 0999 V2000
2.8471 -1.4817 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 0.4406 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1049 2.1561 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4558 0.1435 -2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 0.6884 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 2.2083 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2804 0.4903 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -0.2917 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 0.9936 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9603 0.1613 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1438 3.2017 0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5349 0.9224 -1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 -0.8908 -1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
4 12 1 0
5 8 1 0
6 11 3 0
7 9 2 0
8 2 1 0
8 1 1 0
9 6 1 0
10 9 1 0
10 5 1 0
12 7 1 0
12 3 1 0
13 10 2 0
M END
| 75,219,633 | 4.556652 | -1.02242 | -2.411685 | -6.07086 | -1.110225 | 4.960635 | -15,657.734735 |
3,898,260 |
N#Cc1ccc(N[C@H]2N=C(O)CNN2)cc1
|
RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
0.3899 0.5096 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 0.4591 -3.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -0.3848 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -0.4378 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 1.8756 -3.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8046 -2.8493 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3369 0.9489 -3.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -0.8787 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 -3.8780 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -2.5765 -0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7097 2.6308 -4.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -1.5701 1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 -1.7435 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -3.7658 0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4716 -1.8938 -0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 -5.0122 2.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
2 7 2 0
2 4 1 0
4 8 2 0
5 7 1 0
7 1 1 0
8 3 1 0
8 13 1 0
9 6 1 0
9 16 1 0
10 15 1 0
10 13 1 1
10 14 1 0
11 5 3 0
12 6 1 0
14 9 2 0
15 12 1 0
M END
| 75,219,660 | -3.11525 | -3.104425 | 6.045774 | -6.07086 | -0.982331 | 5.088529 | -20,043.762037 |
3,898,261 |
CC1(C)N(c2ccccc2)C(=O)[C@H]2CCCN21
|
RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
1.2497 -0.4859 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 -1.5033 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 1.0917 5.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 1.7553 4.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 0.3903 4.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2689 0.8720 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 1.7092 2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 0.3555 2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4446 2.1395 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 -0.0919 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 1.0053 2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 1.6039 -1.4570 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1987 2.0816 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -0.2511 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4035 0.1360 -1.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 0.9662 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 3.2221 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0
4 3 2 0
5 3 1 0
6 9 1 0
6 10 1 0
7 4 1 0
8 5 2 0
12 9 1 6
11 7 2 0
11 8 1 0
12 15 1 0
12 13 1 0
13 17 2 0
13 16 1 0
14 2 1 0
14 16 1 0
15 10 1 0
15 14 1 0
16 11 1 0
M END
| 75,219,673 | 0.293996 | -3.102728 | -0.466476 | -5.793304 | -0.209528 | 5.583776 | -19,838.887966 |
3,898,263 |
C[C@@H](/C=C/c1ccc(Cl)cc1)C[N+](=O)[O-]
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
0.6904 2.0221 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 1.5356 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 2.2500 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 0.5981 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 2.7991 3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 0.2833 4.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3365 2.5007 4.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 1.1452 -2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.0246 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0484 1.8632 2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 1.2396 4.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7722 0.8443 6.3878 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 1.6474 -3.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 0.8744 -4.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 2.8072 -3.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 1
2 3 2 0
3 10 1 0
4 6 2 0
5 7 1 0
6 11 1 0
7 11 2 0
8 9 1 0
9 2 1 0
10 4 1 0
10 5 2 0
11 12 1 0
13 8 1 0
14 13 1 0
15 13 2 0
M CHG 2 13 1 14 -1
M END
| 75,219,689 | 0.04079 | -0.45747 | 2.030756 | -6.323926 | -1.902076 | 4.42185 | -29,706.357359 |
3,898,264 |
C[Si](C)(C)C/C(F)=C\c1ccccc1
|
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
1.0570 -2.1098 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -0.0003 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9131 0.9053 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 4.5500 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8933 3.3478 -2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9849 4.5947 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5213 2.2043 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 3.4529 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 1.0602 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -0.1087 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3530 2.2381 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 0.0761 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 -0.9256 1.1819 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 -0.3386 -0.4016 Si 0 0 0 0 0 4 0 0 0 0 0 0
2 14 1 0
4 6 2 0
5 4 1 0
5 7 2 0
6 8 1 0
7 11 1 0
10 14 1 0
10 12 1 0
11 8 2 0
11 9 1 0
12 9 2 0
12 13 1 0
14 1 1 0
14 3 1 0
M END
| 75,219,690 | -0.832423 | 0.506995 | -1.008821 | -5.733439 | -0.487084 | 5.246355 | -23,316.730889 |
3,898,266 |
COC(=O)c1ccc([C@H]2O[C@@H]2C)cn1
|
RDKit 3D
14 15 0 0 1 0 0 0 0 0999 V2000
1.6471 -0.6815 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4816 2.8509 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 2.5201 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8523 3.1405 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 0.4745 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 0.4513 -2.4037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5104 1.1485 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 2.3666 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 0.4148 -1.1073 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2438 3.0566 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8305 1.0536 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4101 4.2434 -0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2054 2.2320 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 1.2036 -1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 1
3 4 2 0
3 7 1 0
4 8 1 0
5 11 1 0
6 14 1 0
6 9 1 0
7 5 2 0
8 10 1 0
8 11 2 0
9 7 1 6
10 13 1 0
12 10 2 0
13 2 1 0
14 9 1 0
M END
| 75,219,706 | -0.841969 | -2.047635 | -1.357809 | -6.976999 | -1.561934 | 5.415066 | -18,179.399598 |
3,898,267 |
C[C@@]12CCC=C1CCCC21OCCO1
|
RDKit 3D
14 16 0 0 1 0 0 0 0 0999 V2000
4.0994 -3.1403 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 -0.4707 -2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 -0.6503 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 -0.6389 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9960 -1.4827 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 -0.7340 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -0.2560 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2674 -2.5723 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 -1.9300 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 -1.2610 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0017 -1.6603 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8587 -1.3775 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 -2.5657 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2036 -1.0162 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
2 4 1 0
4 10 2 0
5 3 1 0
6 11 1 0
7 3 1 0
9 8 1 0
10 5 1 0
11 1 1 6
11 10 1 0
11 12 1 0
12 13 1 0
12 7 1 0
13 8 1 0
14 12 1 0
14 9 1 0
M END
| 75,219,741 | 0.877341 | -0.27339 | 1.047181 | -5.942966 | 0.906139 | 6.849106 | -16,831.10355 |
3,898,268 |
C=CC(C)(C)[C@H]1OC[C@]2(C)OC[C@@H]1O2
|
RDKit 3D
14 15 0 0 1 0 0 0 0 0999 V2000
1.3623 3.0576 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 -0.3686 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 0.4476 -2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5543 -0.6217 -5.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 2.0475 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 2.1120 -3.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 -1.1730 -2.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 1.1797 -2.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7670 0.4413 -1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2360 0.6511 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 -0.0538 -4.0910 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0858 -0.9407 -2.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4167 1.0173 -3.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 0.6497 -3.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
3 10 1 0
8 6 1 6
7 12 1 0
8 9 1 0
9 10 1 6
10 5 1 0
10 2 1 0
11 4 1 6
11 13 1 0
11 14 1 0
11 7 1 0
12 9 1 0
13 6 1 0
14 8 1 0
M END
| 75,219,743 | 0.524404 | 0.268784 | 0.538358 | -6.694001 | 0.446267 | 7.140267 | -17,836.840943 |
3,898,270 |
CS[C]([CH][N+](=O)[O-])Nc1ccc(O)cc1
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
0.5484 -0.8012 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 3.5345 4.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 1.8120 5.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 4.4920 4.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 2.7643 6.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 2.1308 3.3526 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2113 2.1829 4.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 4.1150 5.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 1.1881 3.0200 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5421 1.1549 3.6556 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 2.4977 2.6107 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4333 5.0104 6.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 2.0210 1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5106 3.3290 3.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 -0.1125 1.8135 S 0 0 0 0 0 0 0 0 0 0 0 0
2 7 2 0
2 4 1 0
3 5 2 0
4 8 2 0
7 3 1 0
8 5 1 0
8 12 1 0
9 15 1 0
9 6 1 0
9 10 1 0
10 7 1 0
11 14 1 0
11 6 1 0
13 11 2 0
15 1 1 0
M CHG 2 11 1 14 -1
M RAD 2 6 2 9 2
M END
| 75,219,747 | 4.391992 | -1.533765 | 2.142301 | -5.812352 | -1.926566 | 3.885786 | -29,448.537494 |
3,898,271 |
CC(=O)c1ccc(/C=C/CCC(C)C)cc1
|
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
7.5739 -1.3941 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 -1.7500 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 6.7683 -5.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9080 1.1272 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 2.0103 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9546 0.2792 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1396 3.3513 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 3.8690 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6049 5.6648 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 4.7955 -3.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 6.5916 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 -0.7047 -1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 7.2121 -4.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 4.2816 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 6.1729 -3.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 8.3995 -3.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
3 13 1 0
5 4 1 0
6 4 1 0
7 5 2 0
8 14 2 0
10 15 2 0
10 8 1 0
11 9 2 0
12 2 1 0
12 6 1 0
13 16 2 0
13 15 1 0
14 9 1 0
14 7 1 0
15 11 1 0
M END
| 75,219,750 | 0.286028 | -3.826623 | 0.411406 | -6.098071 | -1.678942 | 4.419129 | -17,928.742774 |
3,898,273 |
CCC[C@H](O)C[C@@H]1C[C@@H](C)CC(=O)O1
|
RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
2.8452 -1.8928 -3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 4.3422 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0045 -2.1355 -2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -0.9699 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 2.3197 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 3.7259 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 -0.1289 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 3.7500 1.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7729 -1.1896 0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2516 1.3320 0.5619 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2087 2.6101 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 -1.3330 0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 2.6593 1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8195 1.4590 0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
8 2 1 6
3 4 1 0
4 9 1 0
8 5 1 0
8 6 1 0
9 12 1 1
9 7 1 0
10 7 1 1
10 14 1 0
10 5 1 0
11 6 1 0
13 11 2 0
14 11 1 0
M END
| 75,219,772 | 4.926054 | 2.544557 | -0.102061 | -6.8355 | 0.073471 | 6.908971 | -17,875.234049 |
3,898,274 |
CO/C(=C/N=C(/O)c1ccccn1)C(C)=O
|
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
2.9682 -0.7384 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -3.0306 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0303 -2.4568 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3011 -1.8864 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9934 -1.8126 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4909 -0.6921 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 -0.6377 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 -1.2074 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2685 -0.6018 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 -1.1861 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2703 0.1935 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5067 -0.0695 0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 0.0771 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 -1.6084 -0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 1.1232 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -1.6700 1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
2 16 1 0
3 4 2 0
5 3 1 0
6 4 1 0
8 10 1 0
9 5 2 0
10 7 2 0
10 16 1 0
11 9 1 0
12 9 1 0
12 6 2 0
13 11 2 0
13 7 1 0
14 8 2 0
15 11 1 0
M END
| 75,219,782 | 7.121924 | -3.070732 | 2.740088 | -5.659968 | -2.253103 | 3.406865 | -20,722.046519 |
3,898,275 |
NC[C@@]1(CC(=O)O)C[C@@H]2C[C@@H]3C[C@@H]3[C@H]21
|
RDKit 3D
14 16 0 0 1 0 0 0 0 0999 V2000
-1.4010 0.4976 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 2.1006 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 -2.1652 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -2.4768 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2369 -1.8400 2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 1.6774 -0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1083 -0.6656 -0.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1764 1.1412 0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7299 -3.9603 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 -0.3365 0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3408 -1.7852 1.0627 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5483 -3.2225 2.9101 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -4.3553 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 -4.8003 1.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 6
7 1 1 6
2 6 1 0
8 2 1 6
3 11 1 0
5 12 1 0
6 8 1 0
7 3 1 0
7 10 1 0
9 4 1 0
9 14 1 0
10 8 1 0
10 11 1 1
11 4 1 1
11 5 1 0
13 9 2 0
M END
| 75,220,013 | -3.952126 | 4.280112 | 4.0995 | -6.397397 | 0.938793 | 7.336189 | -17,266.050337 |
3,898,277 |
NC[C@@]1(CC(=O)O)C[C@H]2[C@H]3C[C@H]3C[C@@H]21
|
RDKit 3D
14 16 0 0 1 0 0 0 0 0999 V2000
-1.7823 0.4605 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 1.5479 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.6685 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -0.4287 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 -0.0492 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 1.0204 -0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4615 -0.5028 0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0205 -0.8449 -0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7661 0.4120 0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9942 -1.7826 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 -0.4133 -0.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3098 -1.0668 0.9216 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -2.2925 -3.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 -2.3691 -1.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
6 2 1 1
9 2 1 6
6 7 1 0
6 1 1 0
7 1 1 1
8 9 1 0
8 7 1 0
8 3 1 1
10 4 1 0
10 14 1 0
11 4 1 6
11 9 1 0
11 3 1 0
11 5 1 0
12 5 1 0
13 10 2 0
M END
| 75,220,015 | 0.58084 | 3.534839 | 5.57175 | -6.454541 | 0.936072 | 7.390612 | -17,266.221385 |
3,898,278 |
C[C@H](O)c1cccc(OS(C)(=O)=O)c1
|
RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
2.4744 1.7665 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 -4.6492 5.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 1.2711 3.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 1.4029 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 0.0426 4.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 -0.9352 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 0.3950 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2393 0.3035 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 -1.0456 3.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -0.6325 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 -3.4223 3.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 -2.5670 5.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -2.2914 4.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -3.1686 4.6027 S 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 1
3 5 2 0
4 3 1 0
6 9 2 0
7 8 1 0
8 6 1 0
8 4 2 0
9 13 1 0
9 5 1 0
10 7 1 0
11 14 2 0
13 14 1 0
14 2 1 0
14 12 2 0
M END
| 75,220,208 | -3.08241 | 0.540455 | 0.380018 | -6.783798 | -0.448988 | 6.33481 | -28,549.991567 |
3,898,279 |
C[C@H](OS(C)(=O)=O)c1cccc(O)c1
|
RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
2.2372 -0.2802 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 2.6750 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 -1.1060 -4.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 -0.2598 -3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -2.1376 -4.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2966 -1.4870 -2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 0.4314 -0.9854 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1928 -0.4532 -2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 -2.3235 -3.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 -3.3098 -3.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 2.0159 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 3.2769 -0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 0.8934 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 2.2933 -0.2790 S 0 0 0 0 0 0 0 0 0 0 0 0
2 14 1 0
3 4 2 0
4 8 1 0
5 3 1 0
5 9 2 0
6 8 2 0
7 1 1 1
8 7 1 0
9 6 1 0
10 9 1 0
12 14 2 0
13 7 1 0
13 14 1 0
14 11 2 0
M END
| 75,220,209 | 0.018412 | -2.133126 | -4.006885 | -6.220523 | -0.424498 | 5.796025 | -28,550.221102 |
3,898,281 |
F[C@]12C[C@@H]3C[C@H](C1)C1([N][N]1)[C@@H](C3)C2
|
RDKit 3D
13 16 0 0 1 0 0 0 0 0999 V2000
-0.8866 1.0526 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 0.7359 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 -1.2590 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 -0.6067 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 -0.9230 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 0.2307 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6460 0.8882 1.0672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3717 0.5696 -1.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3042 -1.4042 0.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0479 1.3538 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 -2.7588 0.2458 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3796 1.9512 -0.5456 N 0 0 0 0 0 2 0 0 0 0 0 0
1.4425 2.7581 -0.5456 N 0 0 0 0 0 2 0 0 0 0 0 0
6 2 1 6
5 9 1 0
6 3 1 0
6 1 1 0
7 4 1 6
7 1 1 0
8 2 1 1
8 5 1 0
8 10 1 0
9 11 1 1
9 3 1 0
9 4 1 0
10 7 1 0
12 13 1 0
12 10 1 0
13 10 1 0
M RAD 2 12 2 13 2
M END
| 75,220,346 | -2.012854 | 0.105195 | 0.208765 | -6.911692 | -1.749692 | 5.162 | -16,277.354521 |
3,898,282 |
CC1=CC(=O)C2=C(C)CC[C@@H](C(C)C)[C@H]2[C@@H]1O
|
RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
1.3476 0.6001 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 0.2259 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -4.5645 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 0.7563 5.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 -3.2975 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -2.0959 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1502 -1.4329 4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 -0.3784 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -3.3305 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 -0.2751 4.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -0.8138 1.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3099 -2.4458 3.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5057 -2.3320 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 -1.1364 2.3957 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8113 0.0945 3.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5200 -3.3535 2.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 0.9683 3.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
2 8 1 0
3 9 1 0
5 6 1 0
5 9 1 0
6 11 1 0
7 10 2 0
8 1 1 0
11 8 1 6
9 13 2 0
10 4 1 0
11 14 1 0
12 7 1 0
14 13 1 6
13 12 1 0
14 15 1 0
15 17 1 1
15 10 1 0
16 12 2 0
M END
| 75,220,369 | 2.60771 | 0.801179 | -0.10848 | -6.201475 | -1.480299 | 4.721175 | -20,007.535927 |
3,898,283 |
COc1cc(OC)c(C(=O)[C@H](C)O)cc1OC
|
RDKit 3D
17 17 0 0 1 0 0 0 0 0999 V2000
2.4685 0.1687 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -4.0070 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4830 -2.1126 5.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 -4.9867 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6189 -0.9698 2.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 -3.3387 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -0.2415 0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6956 -1.2590 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -2.4763 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 -1.8013 3.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 -3.0094 2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 -0.2577 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 0.6694 0.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 0.6521 2.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9603 -2.7774 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5847 -1.4224 4.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8865 -3.7832 2.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 6
2 15 1 0
4 17 1 0
5 10 2 0
6 11 2 0
7 13 1 0
7 12 1 0
8 5 1 0
9 6 1 0
9 8 2 0
10 16 1 0
11 17 1 0
11 10 1 0
12 8 1 0
12 14 2 0
15 9 1 0
16 3 1 0
M END
| 75,220,370 | 3.120384 | -6.755685 | -1.095965 | -5.953851 | -1.360569 | 4.593282 | -22,938.646133 |
3,898,285 |
CC1=C[C@@H]2C(=O)[C@H]1[C@@H]1C(=O)C=C(C)[C@H]12
|
RDKit 3D
14 16 0 0 1 0 0 0 0 0999 V2000
2.2574 -1.4868 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1466 3.1469 -4.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -0.8263 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 3.6603 -2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 -0.6048 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 2.8719 -3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 0.3714 -2.3021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5971 3.0319 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1686 1.5365 -2.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7604 0.6976 -0.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6321 1.9782 -1.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2998 0.5667 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 3.3421 -1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2576 0.5747 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
3 5 2 0
4 8 1 0
5 1 1 0
10 5 1 6
6 4 2 0
9 6 1 1
7 3 1 1
7 12 1 0
11 8 1 6
8 13 2 0
9 7 1 0
9 11 1 0
11 10 1 0
12 10 1 0
12 14 2 0
M END
| 75,220,421 | 0.689797 | -1.410353 | -3.365916 | -6.359301 | -1.374175 | 4.985126 | -16,730.952463 |
3,898,287 |
C[C@@H]1C(=O)CC[C@@]2(C)C(=O)OC[C@@]12O
|
RDKit 3D
14 15 0 0 1 0 0 0 0 0999 V2000
1.1044 -0.1307 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -1.5196 -2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 1.3668 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 0.1287 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -2.6041 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -0.1334 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9749 1.2799 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8638 -2.3425 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -1.1656 -1.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8565 -1.1249 -1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3203 2.2630 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 -2.6013 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 -0.7425 -2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -3.1141 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0
3 7 1 0
5 14 1 0
6 1 1 6
7 11 2 0
7 6 1 0
8 12 2 0
8 14 1 0
9 2 1 6
9 10 1 0
9 4 1 0
9 8 1 0
10 13 1 6
10 5 1 0
10 6 1 0
M END
| 75,220,441 | -2.501811 | -0.048557 | -1.247101 | -6.813731 | -0.655794 | 6.157936 | -18,786.474095 |
3,898,288 |
C=CC[C@@H]1C(=O)CCC[C@]1(C)CC/C=C/C
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
0.5371 0.1108 2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6466 -3.8225 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2114 -0.1079 2.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 0.3173 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1667 -2.7054 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 -0.5215 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 -0.3221 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7511 -2.8025 2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5697 -2.6078 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2889 -2.8283 1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1435 -1.4461 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 -2.6343 3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2231 -1.4939 0.7522 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7487 -1.6538 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -1.4176 2.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4742 -0.8782 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
2 5 2 0
4 1 1 0
5 9 1 0
6 4 2 0
7 6 1 0
7 11 1 0
8 12 1 0
13 9 1 1
10 8 1 0
13 15 1 0
14 13 1 0
14 10 1 0
15 11 1 0
15 3 1 1
15 12 1 0
16 14 2 0
M END
| 75,220,444 | -2.071093 | -1.455176 | 1.692023 | -6.212359 | -0.234018 | 5.978341 | -17,993.190747 |
3,898,289 |
C[C@]12CCC=CC[C@H]1C(=O)CCC2
|
RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
0.7977 0.0369 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 2.6708 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 1.6399 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 2.6271 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 -2.4532 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 0.1655 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -2.7380 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 1.4477 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 -1.0111 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 -0.2198 -1.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5694 -1.6851 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 0.0652 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0236 -1.9837 -2.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
3 6 1 0
3 2 2 0
4 8 1 0
5 9 1 0
10 6 1 1
7 5 1 0
10 12 1 0
11 10 1 0
11 7 1 0
12 1 1 6
12 8 1 0
12 9 1 0
13 11 2 0
M END
| 75,220,445 | 1.13002 | 0.892913 | 2.677766 | -6.196032 | -0.337421 | 5.858611 | -14,784.623071 |
3,898,290 |
CCCCCC[CH]C1=C(C)[C](C)C(=O)C1
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
2.8224 1.4736 3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5919 4.8752 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8333 8.0039 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 2.0744 2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 1.0910 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6698 1.6718 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9580 2.0319 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1217 2.4944 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8258 3.7498 -0.1300 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7692 6.1559 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9957 5.6363 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1214 6.9837 0.9897 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1882 5.0296 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4066 7.4017 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3443 8.5371 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0
5 4 1 0
6 7 1 0
6 5 1 0
8 7 1 0
9 13 1 0
9 8 1 0
10 14 1 0
10 13 1 0
11 2 1 0
12 11 1 0
12 3 1 0
13 11 2 0
14 12 1 0
15 14 2 0
M RAD 2 9 2 12 2
M END
| 75,220,503 | 0.245689 | -3.539266 | 1.782785 | -6.032764 | -1.425877 | 4.606887 | -16,924.41112 |
3,898,295 |
C/N=C(/O)[C@H]1NNC[C@H]1Sc1ccccc1
|
RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
1.2197 -0.5564 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 0.8755 -5.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 0.5263 -4.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 2.1192 -4.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 1.4118 -3.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 3.0126 -3.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 4.8614 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 2.6569 -3.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 3.6024 -0.4096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7502 2.4286 0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6924 1.2955 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 0.0495 0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 4.3869 1.8904 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 3.0699 1.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 1.7013 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 3.8551 -1.8552 S 0 0 0 0 0 0 0 0 0 0 0 0
2 4 2 0
2 3 1 0
3 5 2 0
4 6 1 0
5 8 1 0
6 8 2 0
7 13 1 0
8 16 1 0
9 7 1 0
9 10 1 0
10 14 1 0
10 11 1 6
12 11 2 0
12 1 1 0
14 13 1 0
15 11 1 0
9 16 1 6
M END
| 75,220,521 | -3.91013 | 1.099956 | -2.256241 | -6.397397 | -0.81362 | 5.583776 | -29,001.72575 |
3,898,296 |
CC[C@]1(O)CC[C@@]2(C)C(=O)O[C@@H]1C2=O
|
RDKit 3D
14 15 0 0 1 0 0 0 0 0999 V2000
1.6309 0.4797 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5460 0.5850 -4.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 0.3842 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 0.0502 -3.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 -0.8322 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0550 0.1476 -2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -1.0634 -1.4414 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6677 -1.6852 -3.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -0.1731 -3.5682 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6899 -0.8833 -0.7585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3871 1.1261 -2.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 -2.4055 -4.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 -2.0500 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 -2.1558 -2.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
4 5 1 0
5 10 1 0
6 11 2 0
6 7 1 0
7 10 1 0
8 9 1 0
8 14 1 0
9 2 1 6
9 4 1 0
9 6 1 0
10 13 1 1
10 3 1 0
12 8 2 0
7 14 1 6
M END
| 75,220,526 | 3.209337 | 2.559826 | 2.029002 | -6.963393 | -1.227233 | 5.73616 | -18,786.379776 |
3,898,297 |
C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H](C)O
|
RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
1.0486 -0.0444 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6014 1.0706 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 -2.0615 2.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 -2.6968 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 -3.0244 3.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 -3.6696 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 -0.8229 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 -0.0406 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 0.9638 -0.7183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5740 -1.8588 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -3.8172 2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 -4.8419 3.1706 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 0.7133 -2.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 -4.9588 4.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 -5.5250 2.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
3 5 2 0
4 6 1 0
4 10 2 0
6 11 2 0
7 10 1 0
8 7 2 0
9 8 1 0
9 2 1 1
10 3 1 0
11 12 1 0
11 5 1 0
12 14 1 0
13 9 1 0
15 12 2 0
M CHG 2 12 1 14 -1
M END
| 75,220,559 | 3.265545 | 3.000283 | -1.534924 | -6.658626 | -2.468073 | 4.190553 | -19,246.759641 |
3,898,298 |
O=C1C=CC/C1=C/c1ccccc1
|
RDKit 3D
13 14 0 0 0 0 0 0 0 0999 V2000
-1.5662 -0.3066 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 0.8396 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -1.5148 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7364 -2.1416 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 0.7686 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -1.5921 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -0.8733 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -3.1780 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -0.3939 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1444 -0.4440 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 -1.2940 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 -2.7563 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -3.5040 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
2 1 1 0
4 8 2 0
5 10 1 0
5 2 2 0
6 3 1 0
7 4 1 0
7 11 1 0
8 12 1 0
9 10 1 0
10 6 2 0
11 9 2 0
11 12 1 0
12 13 2 0
M END
| 75,220,582 | 1.60988 | 2.480653 | -1.066432 | -6.136167 | -1.975547 | 4.160621 | -14,653.115492 |
3,898,299 |
CC(=O)CC[C@]1(C)C(=O)COC1=O
|
RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
1.4867 1.0469 -2.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -3.2020 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -1.2783 -2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 -2.6857 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 -5.4491 -4.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 -0.4369 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 -4.0300 -4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 -5.0299 -2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 -3.6913 -2.7928 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 -0.9283 -2.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 -3.3277 -5.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 -5.2870 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -5.9609 -2.9352 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
3 6 1 0
3 4 1 0
5 7 1 0
5 13 1 0
6 10 2 0
7 9 1 0
8 12 2 0
9 2 1 6
9 4 1 0
9 8 1 0
11 7 2 0
13 8 1 0
M END
| 75,220,606 | 1.570826 | 2.12368 | -2.377828 | -6.93074 | -1.43404 | 5.4967 | -17,716.849307 |
3,898,301 |
N#CC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
|
RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
-1.2911 -0.3175 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 -2.6681 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 -1.2911 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 1.1630 0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1491 -1.0189 -0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4811 1.4357 -0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4588 0.4405 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0893 -3.7832 -0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 1.9108 -0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 -1.9104 0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 1.4088 -1.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 0.5550 1.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
2 3 1 0
3 1 2 0
5 3 1 0
5 7 1 0
5 10 1 1
6 4 1 0
6 7 1 0
7 12 1 1
8 2 3 0
4 9 1 6
6 11 1 6
M END
| 75,220,633 | 0.435553 | 3.394287 | 0.197818 | -7.782456 | -1.763298 | 6.019158 | -17,081.310985 |
3,898,303 |
CC(C)(O)CC/C=C/c1cc(Cl)ccc1O
|
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
3.0552 0.5700 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -0.5337 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 0.3878 -3.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -0.2828 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 0.8590 -4.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 2.7693 -8.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 2.8902 -7.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 0.4754 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 1.3819 -6.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 1.5030 -5.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 2.0105 -7.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7227 2.2683 -6.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 -0.2537 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 1.8267 -8.1427 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 2.3807 -6.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -1.4970 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0
4 8 1 0
5 3 2 0
6 7 2 0
6 11 1 0
7 12 1 0
8 13 1 0
9 10 1 0
10 5 1 0
11 9 2 0
12 15 1 0
12 10 2 0
13 2 1 0
13 1 1 0
14 11 1 0
16 13 1 0
M END
| 75,220,637 | -3.181167 | 0.977742 | 1.467972 | -5.66541 | -0.85988 | 4.805531 | -30,374.583326 |
3,898,308 |
Cc1cc2c(cc1CCO)C(=O)[C@@H](CO)[C@@H]2O
|
RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
1.2340 0.7367 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -2.1090 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 -2.5926 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 1.4522 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -1.2102 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3485 1.5287 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 0.4053 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 -0.9458 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8976 1.1725 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 -0.1526 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2905 1.2605 -0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0109 2.1381 -0.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7745 -0.1852 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9653 -1.5879 2.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4971 0.7286 -1.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0049 3.2289 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4542 -1.1679 -1.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 14 1 0
4 7 2 0
5 8 2 0
6 15 1 0
11 6 1 6
7 1 1 0
8 7 1 0
8 2 1 0
9 4 1 0
10 9 2 0
10 5 1 0
12 11 1 0
12 9 1 0
12 16 1 1
13 11 1 0
13 10 1 0
17 13 2 0
M END
| 75,220,783 | -3.087086 | 1.53233 | -0.832399 | -6.767471 | -1.774182 | 4.993289 | -21,929.471405 |
3,898,309 |
OC/C=C/c1cccc(O)c1CO
|
RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
-1.3814 -0.5252 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2845 -1.3666 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 -1.2937 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 -1.6026 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2860 0.8630 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -2.4022 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 1.4408 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 -0.6953 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 0.7082 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 1.4629 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6397 -1.9535 0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 1.8508 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 2.8289 -0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
2 6 1 0
3 8 1 0
4 2 2 0
5 10 2 0
5 1 1 0
7 9 1 0
7 12 1 0
8 4 1 0
9 8 2 0
10 9 1 0
11 6 1 0
13 10 1 0
M END
| 75,220,835 | -4.279769 | 0.795112 | -1.59332 | -6.030043 | -0.903418 | 5.126625 | -16,705.217806 |
3,898,311 |
Cc1cc2c(cc1CCO)C[C@@H](C)C2=O
|
RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
0.7949 1.4855 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0811 1.7323 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -1.4284 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -1.9509 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4357 0.0041 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 1.9667 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 -0.7504 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.0245 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0279 1.4390 -0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5758 -0.3544 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 0.2019 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 1.5516 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8095 2.3817 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 -2.5747 -1.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 3.5891 -0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
9 2 1 6
4 3 1 0
5 9 1 0
5 11 1 0
6 8 1 0
7 10 1 0
8 1 1 0
8 10 2 0
10 3 1 0
11 7 2 0
12 6 2 0
12 11 1 0
13 9 1 0
13 12 1 0
14 4 1 0
15 13 2 0
M END
| 75,220,853 | -0.991547 | -1.714895 | 0.994751 | -6.473589 | -1.463973 | 5.009616 | -17,836.447684 |
3,898,312 |
Cc1cc2c(c(C)c1C)C(=O)C(C)(C)[C@H]2O
|
RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
1.0708 -0.0043 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.5473 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -2.5914 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1629 2.3217 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2257 1.9389 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 1.1803 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -0.0288 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 -1.2642 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -1.2901 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 1.1605 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 -0.0540 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6021 2.3542 -0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8140 0.2378 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9822 1.7565 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1302 3.4597 -0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7513 -0.5433 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
3 9 1 0
5 14 1 0
6 7 2 0
7 1 1 0
8 7 1 0
8 2 1 0
9 8 2 0
10 6 1 0
11 9 1 0
11 10 2 0
12 10 1 0
13 16 2 0
13 11 1 0
14 13 1 0
14 12 1 0
14 4 1 0
12 15 1 6
M END
| 75,220,854 | -3.166649 | -0.479947 | -0.667754 | -6.307599 | -1.352406 | 4.955193 | -18,906.376761 |
3,898,313 |
Cc1cc2c(c(C)c1C)C(=O)[C@@](C)(O)C2
|
RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
0.9987 0.1470 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4655 -2.4535 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3417 -2.4557 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8490 2.3185 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 1.3066 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4806 2.4985 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 0.0978 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 -1.1337 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -1.1476 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 1.3030 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 0.0868 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7022 0.3590 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 1.9052 -0.4492 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6284 -0.4267 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5030 2.1766 -1.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
3 9 1 0
5 7 2 0
6 10 1 0
7 1 1 0
8 7 1 0
8 2 1 0
9 8 2 0
10 5 1 0
11 10 2 0
11 9 1 0
12 11 1 0
13 15 1 0
13 12 1 0
13 6 1 0
13 4 1 1
14 12 2 0
M END
| 75,220,855 | -3.252598 | 1.983357 | 1.521503 | -6.313041 | -1.3388 | 4.974241 | -17,836.4864 |
3,898,314 |
C=C(C/C=C/Cl)C(=O)N1CCOC1=O
|
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
0.0452 -1.1174 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -0.9420 -2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 0.0841 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -0.6718 -3.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 1.2449 2.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 1.4704 2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -0.2245 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 0.4531 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 1.2501 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -1.8562 -5.1082 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 0.7855 1.1408 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 0.6666 1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 1.2673 -0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 1.7281 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
2 3 1 0
3 7 1 0
4 2 2 0
5 6 1 0
7 8 1 0
8 11 1 0
8 12 2 0
9 11 1 0
9 14 1 0
10 4 1 0
11 5 1 0
13 9 2 0
14 6 1 0
M END
| 75,220,865 | -0.801633 | 0.18571 | 4.07178 | -6.849106 | -1.431319 | 5.417787 | -29,648.834475 |
3,898,315 |
C=C[C@@H](O)[C@H](C)[C@@H](O)CCCCC
|
RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
1.1701 4.8373 -2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9988 -0.9246 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6399 0.8333 -2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 4.3464 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 -0.7328 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 3.7787 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 3.2750 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 2.7150 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1615 1.1158 -2.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4411 -0.2016 -2.2513 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0447 2.2645 -1.6091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0347 -0.0106 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8277 3.3907 -2.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
9 3 1 1
4 1 1 0
4 6 1 0
5 2 2 0
7 6 1 0
7 8 1 0
9 10 1 0
9 11 1 0
10 5 1 0
11 8 1 0
10 12 1 1
11 13 1 6
M END
| 75,220,869 | -0.772999 | -2.044722 | -0.49732 | -6.832779 | 0.323815 | 7.156594 | -15,859.607395 |
3,898,318 |
CO/C(=C\c1ccc(O)cc1)C(N)=O
|
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
5.3142 -0.5261 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 0.3714 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 -1.4172 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -0.5525 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -2.3473 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 1.0040 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6636 -0.0305 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 -1.9200 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 0.9202 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 2.1496 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9826 1.9047 -2.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -2.8808 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 3.2750 -1.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6596 -0.2656 -1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
2 4 2 0
3 7 2 0
3 5 1 0
5 8 2 0
6 7 1 0
7 2 1 0
8 4 1 0
8 12 1 0
9 14 1 0
9 6 2 0
10 13 2 0
10 9 1 0
11 10 1 0
14 1 1 0
M END
| 75,220,986 | -0.004502 | -2.20985 | 0.92443 | -5.659968 | -1.232676 | 4.427292 | -18,179.721052 |
3,898,319 |
C/C(=C\CC1(C)OCCO1)CO
|
RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
4.0855 -0.7324 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 3.9145 -3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 1.5093 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 2.1195 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 3.9676 -1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 3.3097 -2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 -0.1308 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 0.2960 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 3.1693 -2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 -1.2886 1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 4.1389 -1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 2.4999 -3.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
2 9 1 0
3 8 2 0
4 3 1 0
6 5 1 0
7 10 1 0
8 7 1 0
9 4 1 0
9 11 1 0
11 5 1 0
12 6 1 0
12 9 1 0
M END
| 75,221,031 | 0.104894 | 1.552904 | -0.730021 | -6.400118 | 0.465315 | 6.865432 | -15,734.139637 |
3,898,320 |
CC1(C[C@H]2O[C@@]2(C)CO)OCCO1
|
RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
1.7661 1.2037 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -3.4907 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 -4.5679 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -4.9207 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 -1.6918 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 1.3674 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 -0.9639 0.7082 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0901 0.4724 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3017 -3.1941 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 2.0402 -0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1033 -3.8367 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3817 -3.7616 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 -0.5413 2.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0
3 11 1 0
4 12 1 0
5 9 1 0
7 5 1 6
7 8 1 0
7 13 1 0
8 6 1 0
8 1 1 1
8 13 1 0
9 2 1 0
10 6 1 0
11 9 1 0
12 9 1 0
M END
| 75,221,032 | -0.22165 | -1.954064 | -2.254939 | -6.88448 | 1.512953 | 8.397433 | -17,780.55412 |
3,898,321 |
CC(C)=C/C=C1/O[C@@H]2C=C(C)CC[C@H]2[C@]1(C)O
|
RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
0.6681 -1.2085 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 -0.4407 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7297 -5.1295 3.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9525 -1.9068 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 -1.7935 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3374 -4.9302 4.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9942 -4.1543 4.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -1.8697 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1375 -3.5108 2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -1.1822 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3878 -4.4518 3.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7034 -3.7487 3.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8056 -2.8306 2.8901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9691 -2.4020 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 -2.9994 2.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3634 -3.8985 2.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3536 -2.4453 1.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
2 10 1 0
5 8 1 0
7 6 1 0
8 14 2 0
9 11 2 0
10 5 2 0
11 3 1 0
11 6 1 0
12 7 1 1
13 9 1 0
13 12 1 0
14 15 1 0
15 16 1 0
15 12 1 0
15 4 1 1
17 14 1 0
13 17 1 6
M END
| 75,221,069 | 0.621765 | -0.737717 | 3.583572 | -4.778319 | 0.078913 | 4.857232 | -20,006.888035 |
3,898,323 |
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]2[C@H]1O
|
RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
2.0615 -1.5326 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 0.9645 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 -3.4353 -4.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 -0.0980 -4.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 -3.8434 -3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8507 -2.7979 -3.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 1.0198 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 0.6468 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -0.3132 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -3.2666 -3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 -0.3472 -0.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9598 -1.6326 -2.7830 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4632 -1.0185 -2.0697 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0687 -2.5138 -2.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8082 -0.5727 -2.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2268 -0.9923 -2.9976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6645 -2.5367 -1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
3 10 2 0
5 10 1 0
6 5 1 0
6 12 1 0
7 11 1 0
8 7 1 0
9 2 1 0
9 1 1 0
10 14 1 0
11 9 1 6
13 11 1 1
14 13 1 0
14 17 1 6
15 4 1 6
15 12 1 0
15 13 1 0
15 8 1 0
12 16 1 6
M END
| 75,221,124 | -0.272971 | -1.344705 | -1.48863 | -6.745702 | 0.247624 | 6.993326 | -20,072.763869 |
3,898,324 |
C[C@@H]1CN2c3ccccc3NC[C@H]2CN1
|
RDKit 3D
15 17 0 0 1 0 0 0 0 0999 V2000
3.0626 -1.7322 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5393 0.2005 6.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 -0.9373 6.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4838 1.3894 5.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 -0.8738 4.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2467 1.8042 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0284 2.7823 2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 -0.7226 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 -0.5809 1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9094 1.7371 2.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8135 1.4640 4.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 0.3092 4.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3391 0.7050 0.9316 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8014 2.6572 3.9263 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 0.4087 2.8790 N 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 1
3 2 2 0
4 2 1 0
5 3 1 0
10 6 1 6
7 14 1 0
8 15 1 0
9 8 1 0
10 7 1 0
10 15 1 0
11 4 2 0
12 11 1 0
12 5 2 0
13 9 1 0
13 6 1 0
14 11 1 0
15 12 1 0
M END
| 75,221,163 | -1.444369 | 1.392014 | -0.201601 | -4.609609 | 0.585045 | 5.194653 | -17,190.976224 |
3,898,325 |
CC(C)[C@H]1CN2c3ccccc3NC[C@H]2CN1
|
RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
1.8666 -1.0558 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 0.2013 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4845 -3.0801 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4099 -3.9645 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2648 -1.7500 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1169 -3.5018 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4085 0.5755 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0580 -0.1628 3.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7248 -1.5307 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 -1.0375 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5140 -0.5845 2.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9606 -1.2678 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2790 -1.1745 1.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8739 -2.1689 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7308 0.0671 2.1729 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2249 0.0163 2.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5426 -1.7156 2.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
2 10 1 0
3 5 2 0
4 3 1 0
4 6 2 0
5 12 1 0
6 14 1 0
11 7 1 6
9 13 1 0
9 17 1 0
10 1 1 0
13 10 1 6
11 8 1 0
12 15 1 0
13 16 1 0
14 12 2 0
14 17 1 0
15 7 1 0
16 8 1 0
17 11 1 0
M END
| 75,221,164 | 0.387319 | 2.092608 | 0.158956 | -4.870838 | 0.397286 | 5.268124 | -19,330.356394 |
3,898,326 |
CC(C)[C@H](O)C[C@H](O)[C@H](O)C(C)C
|
RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
4.1732 -1.9789 5.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8125 0.3225 4.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -2.5672 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6766 -0.2290 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 -1.1589 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -1.1439 4.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 -1.0848 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -1.7912 2.8179 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9913 -1.1271 2.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0714 -0.5167 1.0515 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7299 -1.8567 2.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 -2.4500 2.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 -0.6688 1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
3 7 1 0
4 7 1 0
5 9 1 0
5 8 1 0
6 2 1 0
6 1 1 0
7 10 1 0
8 6 1 0
9 12 1 6
10 13 1 1
10 9 1 0
8 11 1 6
M END
| 75,221,208 | -1.764436 | 2.795314 | -1.533906 | -6.898086 | 1.360569 | 8.258655 | -16,870.114683 |
3,898,327 |
CCC[C@H](O)C[C@H](O)[C@H](O)C(C)C
|
RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
5.4135 4.6293 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 2.0429 -3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7619 0.5618 -3.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2959 3.7757 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 2.2947 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 1.3284 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 1.1411 -2.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 1.3962 0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4414 0.3505 -1.8429 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0926 -0.0189 -2.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6871 1.8454 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2823 0.8467 -2.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -0.8570 -3.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
2 7 1 0
3 7 1 0
4 5 1 0
4 1 1 0
6 8 1 0
7 10 1 0
8 5 1 0
9 6 1 0
10 9 1 0
8 11 1 6
9 12 1 6
10 13 1 6
M END
| 75,221,209 | 2.37048 | 1.421074 | 3.935542 | -6.587876 | 1.249003 | 7.836879 | -16,870.319539 |
3,898,328 |
CC(C)[C@H](O)[C@H](O)C[C@H](O)c1ccccc1
|
RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
2.3023 -2.3803 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -2.1980 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -6.0173 5.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 -5.6200 4.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -5.1838 6.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 -4.3984 4.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3661 -3.9590 5.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 -2.4168 2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -2.3096 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 -3.5566 4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 -2.2445 3.7231 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3221 -1.0938 1.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3415 -1.1533 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4572 -1.6300 3.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 -0.6018 1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 0.1199 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
2 9 1 0
3 5 2 0
4 3 1 0
6 10 1 0
6 4 2 0
7 5 1 0
8 11 1 0
9 13 1 0
10 7 2 0
11 10 1 0
12 8 1 0
13 12 1 0
11 14 1 6
12 15 1 6
13 16 1 6
M END
| 75,221,210 | 1.334433 | -1.991778 | 4.248969 | -6.62053 | -0.383681 | 6.236849 | -19,948.187771 |
3,898,329 |
C=C(C)[C@H](O)C[C@H](O)[C@H](O)C(C)C
|
RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
3.2576 5.3969 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 3.5059 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 2.2068 3.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 0.3799 5.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 2.5107 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 4.0828 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2804 1.3777 3.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 3.0747 0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7746 1.4451 1.3126 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4995 0.6081 2.5782 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1975 3.6389 -0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 2.0123 0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 -0.2749 2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
6 2 1 0
7 3 1 0
7 4 1 0
8 6 1 0
8 5 1 0
9 5 1 0
9 10 1 0
10 7 1 0
8 11 1 1
9 12 1 1
10 13 1 6
M END
| 75,221,211 | 3.287815 | 2.347426 | -2.410285 | -6.625972 | 0.204085 | 6.830058 | -16,836.822261 |
3,898,331 |
OC[C@H]1O[C@H](N2CCN=C(O)C2)[C@H](O)[C@@H]1O
|
RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
0.7826 -1.2069 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 0.3162 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 0.4329 -1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2226 -0.8284 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 -0.3530 1.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6409 -0.9825 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2516 1.1443 0.8950 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8337 1.7382 1.0808 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8636 0.5684 0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6854 -1.7222 -1.8588 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 0.8277 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 -2.1801 2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -1.4537 -3.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 1.4009 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 2.8770 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -0.6208 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 11 1 0
4 12 1 0
5 4 1 1
6 10 2 0
6 3 1 0
7 8 1 0
7 5 1 0
9 16 1 0
9 8 1 0
10 1 1 0
11 3 1 0
9 11 1 6
13 6 1 0
7 14 1 6
8 15 1 6
16 5 1 0
M END
| 75,222,820 | -1.069375 | 4.040642 | 0.727989 | -6.231407 | 0.658516 | 6.889923 | -22,807.058593 |
3,898,333 |
[O]C(=O)[C@H](Cc1ccccc1)N(O)O
|
RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
-1.4270 0.8975 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 0.3755 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 1.0400 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 0.0037 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 0.6668 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -0.2421 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1099 0.1471 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 -1.7625 -0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4367 -2.1812 -1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -2.1438 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -1.4128 -2.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 -3.2812 -2.2621 O 0 0 0 0 0 1 0 0 0 0 0 0
3.9938 -1.9406 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -3.5751 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
2 1 1 0
4 2 2 0
4 7 1 0
5 3 1 0
6 7 1 0
7 5 2 0
8 6 1 6
8 10 1 0
9 8 1 0
10 13 1 0
11 9 2 0
12 9 1 0
14 10 1 0
M RAD 1 12 2
M END
| 75,223,010 | -2.50517 | 5.160842 | 5.841893 | -1.597308 | 3.140194 | 4.737502 | -19,172.597823 |
3,898,335 |
CC(=O)[C@H](O)[C@H](O)CC(=O)C([O])=O
|
RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
4.4360 -0.0923 3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 3.0877 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7956 1.2662 3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 1.9679 0.9542 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2139 3.3834 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 1.5377 2.0445 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8903 3.1891 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 2.1229 4.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 0.7819 0.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3075 3.7681 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 0.3873 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8632 4.2062 -1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6940 1.9712 -1.5282 O 0 0 0 0 0 1 0 0 0 0 0 0
3 1 1 0
3 8 2 0
4 2 1 0
4 6 1 0
5 10 2 0
5 2 1 0
6 3 1 0
7 5 1 0
4 9 1 1
6 11 1 6
12 7 2 0
13 7 1 0
M RAD 1 13 2
M END
| 75,223,014 | -3.516512 | -3.843759 | 5.487262 | -1.659894 | 2.435419 | 4.095313 | -19,689.038509 |
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