Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
3,898,336
O[C@@H]1[C@H]2[C@H](O)[C@H](O)C[C@@H](O)N2C[C@@H]1O
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -2.1542 0.7199 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 1.2107 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 -0.7010 -0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5522 0.0119 -0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8369 1.4826 0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2845 -0.6483 -0.3049 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9345 -1.4874 0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6425 -1.2166 0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2803 0.6396 0.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 -0.7292 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 0.0924 -1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 2.7049 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 -2.7316 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -2.3075 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 3 1 1 0 4 8 1 0 4 2 1 0 5 1 1 0 5 9 1 0 5 12 1 1 6 7 1 0 6 8 1 0 6 9 1 1 9 2 1 0 3 10 1 6 4 11 1 6 7 13 1 6 8 14 1 6 M END
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CC[C@@H](C)C(=O)[C@H]1C=NC(OC)=C(OC)C1=O
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.5895 1.0560 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -0.3891 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 3.7890 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 3.9548 -3.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.2140 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 0.6854 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 0.3395 0.8388 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5697 0.4338 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1708 -0.2675 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 1.6233 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 2.7902 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 2.8073 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 1.7679 -2.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -1.3094 -0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 1.5471 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7206 3.9229 0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 3.9113 -1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 4 17 1 0 5 7 1 0 6 8 1 0 7 2 1 1 8 9 1 6 8 10 1 0 9 7 1 0 10 15 2 0 11 10 1 0 11 16 1 0 12 11 2 0 13 6 2 0 13 12 1 0 14 9 2 0 16 3 1 0 17 12 1 0 M END
75,224,105
1.043233
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RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0044 4.4308 -2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 3.1891 -2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 4.5346 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 2.0669 -2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 3.4100 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 1.0026 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 -1.3641 2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6673 -1.7018 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3767 -1.2853 3.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7464 -1.6006 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -0.2905 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 2.1496 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3709 -1.5708 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 -1.6820 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6201 -1.3943 2.9547 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -1.3904 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -1.1558 0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 -2.1988 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 2 4 2 0 3 5 1 0 4 12 1 0 7 9 2 0 8 13 2 0 8 10 1 0 10 15 2 0 11 6 2 0 11 16 1 0 12 5 2 0 12 6 1 0 13 7 1 0 14 17 1 0 14 13 1 0 15 9 1 0 16 17 1 0 18 14 2 0 M END
75,224,223
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RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 0.3786 1.1012 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 3.0926 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0988 -4.0871 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -0.6915 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -1.1442 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9346 -1.7366 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.8562 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 1.1643 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 0.6651 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 1.6114 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -0.2017 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 -1.7904 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1394 -2.7925 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 -0.5438 -0.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -2.8462 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8050 -1.7750 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6660 -4.0333 -0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 3 17 1 0 4 9 2 0 5 4 1 0 6 12 1 0 7 6 2 0 8 10 2 0 9 1 1 0 10 9 1 0 10 2 1 0 11 5 2 0 11 8 1 0 12 14 1 0 13 16 2 0 13 7 1 0 14 11 1 0 15 12 2 0 17 13 1 0 M END
75,224,571
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RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.8132 2.4544 3.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -0.0765 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -0.7731 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 3.6110 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 3.6101 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 2.4169 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.3723 1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -0.8416 1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 2.4297 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 1.2153 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 -0.6614 2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -0.4978 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 1.2262 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 0.0237 2.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -1.7519 3.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 0.1736 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.0436 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 17 1 0 4 5 2 0 5 9 1 0 6 4 1 0 6 10 2 0 7 8 2 0 7 11 1 0 9 1 1 0 10 13 1 0 11 15 1 0 12 17 1 0 12 8 1 0 13 9 2 0 13 14 1 0 14 11 2 0 16 12 2 0 M END
75,224,573
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CCCCC/C=C/C=C/[C@@H](C)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 4.1854 4.1496 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0931 -3.8746 -5.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 2.9485 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 1.6563 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 0.4547 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 -0.8802 -2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 -0.8956 -3.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -1.6738 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4979 -1.6679 -4.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -2.4365 -4.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6673 -2.4451 -5.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2898 -1.7089 -6.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 11 2 1 6 4 3 1 0 4 5 1 0 6 5 1 0 7 8 2 0 7 6 1 0 9 10 2 0 9 8 1 0 11 10 1 0 12 11 1 0 M END
75,224,585
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3,898,343
O=C1CCN[C@H]2CC[C@@H]3NNC[C@@H]3[C@@H]12
RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 2.3156 -0.2585 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -1.4862 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -0.9838 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 -1.9404 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 2.3749 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 0.9332 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6087 1.0146 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1776 -1.5799 0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9925 -0.1986 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -0.1706 0.7870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7914 -2.5145 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 3.1773 0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 2.1825 0.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.4217 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 2 1 6 3 9 1 0 4 3 1 0 4 11 1 0 6 5 1 1 6 10 1 0 7 6 1 0 7 1 1 1 7 13 1 0 8 10 1 0 10 9 1 6 9 14 2 0 11 8 1 0 12 5 1 0 12 13 1 0 M END
75,224,891
2.664176
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O=C1C=CN=C2C=Cc3ncsc3[C@H]12
RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 -0.0398 -1.8982 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -0.8152 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -1.6654 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -2.7939 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 2.5839 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -1.8085 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 0.4738 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -0.4039 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -0.4279 0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0363 0.6529 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -2.9020 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 1.5778 -0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 0.6276 -1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 2.2798 -0.6480 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 4 11 1 0 5 12 2 0 6 1 1 0 7 2 1 0 8 3 1 0 9 8 1 6 9 6 1 0 10 7 2 0 10 9 1 0 11 6 2 0 12 7 1 0 13 8 2 0 14 5 1 0 14 10 1 0 M END
75,224,912
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N#CC1(/N=C(/O)[C@@H]2C[C@@H](F)CN2)CC1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -3.4758 -1.7232 -3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -0.3635 -3.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 0.9626 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 1.2741 2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -1.6276 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 2.0619 1.4338 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4235 -0.1628 0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3777 -0.2056 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -1.0649 -2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 2.8690 1.8332 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -2.0862 -0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 0.1772 1.9442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -0.5791 -1.6823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 0.2539 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 9 1 0 3 7 1 0 3 6 1 0 5 11 3 0 6 10 1 1 6 4 1 0 7 12 1 0 8 14 1 0 7 8 1 6 9 13 1 0 9 5 1 0 12 4 1 0 13 8 2 0 M END
75,225,070
0.767192
0.693845
1.519765
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6.748423
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CC1=CC(=O)N=C2c3c(C)coc3C=C[C@@H]12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.3477 -0.9432 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 3.9352 -4.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 0.0887 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 0.3671 -2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 0.6304 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 2.7636 -5.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 0.1799 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 2.9801 -4.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 0.9008 -0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3186 1.4093 -3.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 1.7770 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 2.0957 -3.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 1.7632 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 2.2149 -1.5891 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 2.3143 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 1.8049 -4.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 9 3 1 6 4 3 2 0 6 16 1 0 6 8 2 0 7 5 2 0 7 1 1 0 8 12 1 0 9 7 1 0 10 12 2 0 10 4 1 0 11 15 2 0 11 5 1 0 12 13 1 0 13 14 2 0 13 9 1 0 14 11 1 0 16 10 1 0 M END
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.3816 -1.5372 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 -1.6130 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 -1.8733 -4.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -0.7050 -4.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -0.6123 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -0.5078 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -2.8281 -2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 -0.7533 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -1.7071 -0.7074 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6190 -2.1141 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -2.0675 -3.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 -3.4591 -2.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -2.8401 0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -2.2745 -3.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -2.4130 -1.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 0.1809 0.3671 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 11 1 0 4 11 1 0 5 1 2 0 6 8 1 0 7 12 3 0 8 2 2 0 9 6 1 0 9 13 1 1 10 15 1 0 10 9 1 0 11 14 1 0 11 7 1 0 14 10 2 0 16 8 1 0 16 5 1 0 M END
75,225,335
1.746481
2.553058
1.186909
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N[C@H](CO)[C@@H](O)C[C@H](O)[C@H](N)CO
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4726 0.3434 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.1343 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 1.7817 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.3841 0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9042 0.5797 -0.8609 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5401 0.7731 1.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9674 0.5213 0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8253 0.9577 1.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 0.6343 -0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -1.7391 2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 1.7694 -2.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 0.2389 2.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 1.7053 1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 6 1 0 2 4 1 0 2 10 1 0 3 5 1 0 4 6 1 0 4 8 1 1 5 9 1 1 5 7 1 0 6 12 1 1 7 13 1 6 11 3 1 0 M END
75,225,684
-0.458567
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3.41763
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0.819063
7.300815
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3,898,355
C[C@H]1N=C(O)[N][C](O)[C@@H]1CCCl
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7550 -0.3817 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 1.3417 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 2.5802 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -0.3078 -0.0166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8760 1.0614 -0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1689 1.0390 -1.8844 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4927 -1.1938 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 4.1083 0.0994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -1.4257 -0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -0.0171 -2.5327 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1208 2.1966 -2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -2.1814 -2.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 3 8 1 0 3 2 1 0 5 4 1 0 5 2 1 1 6 11 1 0 6 5 1 0 7 9 2 0 9 4 1 0 10 6 1 0 10 7 1 0 12 7 1 0 M RAD 2 6 2 10 2 M END
75,226,023
0.059091
0.945658
3.39582
-6.547059
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5.708949
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O=C1[C](O)[CH]O[C@H]2C[C@H](O)C[C@@H](O)[C@H]12
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.4750 4.1193 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 3.9653 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 0.4808 0.6544 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4089 4.7832 -0.9775 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2157 2.6287 -2.1757 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4747 -0.1234 0.3677 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1837 2.5277 -0.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9860 1.8579 -0.8652 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6263 0.3275 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 5.0368 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 2.0817 -2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 0.1217 1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.1636 -2.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 1.7783 1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 14 1 0 4 2 1 0 5 1 1 0 5 8 1 0 6 3 1 0 6 12 1 0 7 2 1 1 7 14 1 0 8 7 1 0 8 9 1 6 9 6 1 0 4 10 1 6 5 11 1 1 13 9 2 0 M RAD 2 3 2 6 2 M END
75,226,538
1.189204
2.542395
2.338537
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4.152457
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.2109 4.2807 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 4.1217 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 0.3378 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 0.6247 0.6813 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6614 0.0875 0.3770 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0999 4.8828 -1.1885 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 2.7659 -2.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2803 2.6440 -0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9209 2.0329 -0.9635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6818 0.4659 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -0.9203 1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 4.8166 -1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 2.2736 -3.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -0.0803 -2.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 1.9386 1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 3 11 1 0 4 15 1 0 5 4 1 0 5 3 1 0 6 2 1 0 7 1 1 0 7 9 1 0 8 2 1 1 8 15 1 0 9 8 1 0 9 10 1 6 10 5 1 0 6 12 1 6 7 13 1 1 14 10 2 0 M RAD 2 4 2 5 2 M END
75,226,557
0.246938
4.846445
0.864183
-6.163379
-2.114325
4.049054
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3,898,360
C#CCOC1=CC(=O)N=C2C=CC=C[C@@H]12
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 10.9226 -10.0015 -2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1350 -8.9220 -2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 -5.1774 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 -3.9325 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7594 -5.8904 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7441 -3.3759 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4342 -7.6254 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 -5.1234 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0150 -5.4651 0.0076 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0403 -3.9958 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3206 -5.8863 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3713 -3.8438 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1092 -3.2955 0.6126 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3940 -3.2384 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2327 -7.0925 -1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 7 1 0 3 4 1 0 4 6 2 0 5 3 2 0 9 5 1 6 7 15 1 0 8 12 1 0 9 10 1 0 10 13 2 0 10 6 1 0 11 8 2 0 11 9 1 0 12 14 2 0 12 13 1 0 15 11 1 0 M END
75,226,580
-3.73896
-4.804747
-2.019367
-6.435493
-2.285756
4.149736
-18,170.518116
3,898,363
CC1=CC[C@H]([C@H](C)CCNC(C)C)CC1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 9.8572 -0.4520 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6056 -2.0445 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -4.8662 7.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -4.8196 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4992 -3.3227 5.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 -5.6655 4.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1522 -2.9377 4.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0448 -5.3462 3.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 -2.3123 1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 -2.0654 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1091 -1.8186 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -4.5403 5.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4352 -3.6939 2.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8430 -3.9212 3.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3923 -2.0267 0.4339 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 13 4 1 6 5 12 2 0 6 12 1 0 7 5 1 0 8 6 1 0 9 13 1 0 10 15 1 0 10 9 1 0 11 2 1 0 11 15 1 0 12 3 1 0 13 14 1 0 14 8 1 1 14 7 1 0 M END
75,226,807
-0.085787
0.746826
-0.634338
-5.738881
1.072129
6.81101
-16,449.115881
3,898,364
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3CCC[C@H]12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.8547 2.0002 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 3.6932 -3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -0.3243 -4.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -0.9498 -2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 1.1004 -3.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.0696 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -1.4719 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 0.6208 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 2.4600 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 -1.3498 -1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2861 1.1279 -3.5984 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6083 -0.3077 -1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7402 0.1882 -2.4818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5545 2.2008 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 2.9704 -1.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.8874 -1.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 3 5 1 0 3 4 1 0 10 4 1 6 11 5 1 1 7 6 1 0 8 1 1 0 8 6 2 0 9 14 1 0 10 12 1 0 10 7 1 0 11 9 1 0 11 13 1 0 12 8 1 6 13 16 1 1 13 12 1 0 14 16 1 0 14 15 2 0 M END
75,226,924
3.746906
-1.802516
-1.95677
-6.283109
-1.178253
5.104856
-18,905.063401
3,898,365
N[C@@H](C[C@@H]1NS[N][C]1O)C(=O)O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.1494 -0.1080 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -1.1874 -0.9605 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6825 0.0051 -0.0613 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1756 1.2076 0.7569 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8247 -1.5412 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 -0.7228 -2.3339 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -1.1745 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 0.9947 1.9226 N 0 0 0 0 0 2 0 0 0 0 0 0 3.0326 2.4685 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -1.2024 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -2.2422 0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -0.7074 2.2215 S 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 2 1 1 0 3 1 1 1 3 7 1 0 3 4 1 0 4 9 1 0 4 8 1 0 5 11 1 0 2 6 1 6 7 12 1 0 8 12 1 0 10 5 2 0 M RAD 2 4 2 8 2 M END
75,226,929
1.93617
-1.217763
-3.114768
-5.934803
-0.481642
5.453162
-26,776.321891
3,898,367
COC(=O)C#C[C@H](C)O/C=C/C(=O)OC
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 0.8138 -0.1255 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -6.2544 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5912 3.7134 -2.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -1.5794 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -2.6576 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 2.0650 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 1.1099 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -0.2819 -0.1671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2198 -3.9184 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 2.3574 -1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 -4.0243 -2.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 1.8058 -1.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -4.9537 -1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 3.3510 -2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 0.8083 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 14 1 0 4 8 1 0 5 4 3 0 6 10 1 0 6 7 2 0 7 15 1 0 8 1 1 6 9 5 1 0 9 13 1 0 10 12 2 0 11 9 2 0 14 10 1 0 15 8 1 0 M END
75,227,000
-2.53837
-1.104174
1.9201
-6.574271
-1.306146
5.268124
-20,798.341979
3,898,368
COC(=O)C#C[C@H](O/C=C/C(=O)OC)C1CC1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.7968 -0.6762 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 -0.7731 -9.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 3.5826 -5.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 4.0723 -4.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 1.0083 -3.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 0.6298 -2.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 1.0271 -7.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 0.8141 -6.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 2.6669 -4.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 1.4637 -4.5687 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8398 0.1811 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -0.1235 -8.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 0.1644 -1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -1.2884 -8.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -0.2132 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 0.2779 -9.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 1.8273 -5.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 3 4 1 0 3 9 1 0 4 9 1 0 5 6 3 0 6 11 1 0 7 8 2 0 8 17 1 0 10 9 1 0 10 5 1 1 11 15 1 0 12 14 2 0 12 7 1 0 13 11 2 0 15 1 1 0 16 12 1 0 17 10 1 0 M END
75,227,001
-2.526534
0.98422
1.547034
-6.628693
-1.259887
5.368806
-22,903.976397
3,898,369
COC(=O)C#C[C@@H](O/C=C/C(=O)OC)C(C)C
RDKit 3D 17 16 0 0 1 0 0 0 0 0999 V2000 0.6312 -0.1284 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -1.5287 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 5.7358 -4.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2556 0.2196 -4.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 1.4968 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 2.5556 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 0.2219 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 0.1820 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 -0.1602 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 0.2044 -1.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4952 3.8061 -2.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0933 0.1747 -3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 4.1878 -2.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6214 0.0857 -4.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 4.4768 -3.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 0.2451 -3.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 0.2044 -1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 3 15 1 0 4 16 1 0 10 5 1 1 6 5 3 0 8 7 2 0 8 17 1 0 9 2 1 0 10 17 1 0 10 9 1 0 11 13 2 0 11 6 1 0 12 16 1 0 12 7 1 0 14 12 2 0 15 11 1 0 M END
75,227,002
0.255924
-0.090566
0.855971
-6.582434
-1.306146
5.276288
-22,937.937957
3,898,371
COC(=O)/C=C/O[C@H](C#CC(=O)O)C(C)(C)C
RDKit 3D 17 16 0 0 1 0 0 0 0 0999 V2000 2.8111 -0.1479 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.5331 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -0.0907 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 3.5124 -5.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 2.2960 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 3.4027 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 1.4960 -2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 1.4895 -2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 0.9632 -0.9989 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8379 4.7388 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 2.1775 -3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -0.2074 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 5.4302 -0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 5.1624 1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 2.1861 -3.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 2.8108 -4.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 0.8283 -1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 4 16 1 0 5 6 3 0 6 10 1 0 7 8 2 0 8 17 1 0 9 5 1 1 9 12 1 0 10 14 1 0 11 7 1 0 12 3 1 0 12 1 1 0 13 10 2 0 15 11 2 0 16 11 1 0 17 9 1 0 M END
75,227,074
-1.325999
-3.660051
0.373509
-6.8355
-1.616356
5.219144
-22,937.880445
3,898,377
OC1=NN[C@H](Oc2ccccc2)CC1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.1822 1.2450 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -0.1215 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.6650 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -1.0503 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 0.7427 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -3.7313 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -2.5811 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.6248 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -3.2346 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -1.3208 -0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9814 -2.0217 1.5382 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -1.0131 0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -4.1809 2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -1.6187 -0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 8 1 0 5 3 2 0 6 9 1 0 7 10 1 0 7 6 1 0 8 4 2 0 9 11 2 0 9 13 1 0 10 14 1 1 10 12 1 0 12 11 1 0 14 8 1 0 M END
75,227,833
-0.861639
-1.21235
-2.807923
-5.562007
-0.065307
5.4967
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3,898,379
CCC(=N/O)/C(C)=C/c1cnc2ccccc2c1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 4.6195 2.2593 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 1.8106 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 0.8789 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 7.2263 -3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 6.9251 -4.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 6.4061 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 5.8078 -5.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 2.3548 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 4.3694 -2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 3.0509 -3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 1.6809 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 3.2695 -2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 5.2492 -2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 0.7917 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 4.9440 -4.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 3.8346 -4.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.0849 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 -0.1870 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 3 1 1 0 4 6 2 0 5 4 1 0 7 5 2 0 7 15 1 0 10 12 2 0 11 8 2 0 11 14 1 0 12 9 1 0 12 8 1 0 13 6 1 0 13 9 2 0 14 3 1 0 14 17 2 0 15 13 1 0 16 15 2 0 16 10 1 0 18 17 1 0 M END
75,228,075
0.372223
0.862305
1.546186
-5.861332
-1.591866
4.269466
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3,898,380
CCC(=N/O)/C(C)=C/c1cnccc1C
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1348 0.5617 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -3.5452 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -2.2077 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.4302 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -5.4281 -2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -6.1976 -2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -3.1118 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -5.0254 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -4.3939 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -2.2822 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -4.1669 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 -1.3175 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -6.0143 -2.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -1.1249 2.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -1.9816 2.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 10 1 0 5 9 2 0 6 5 1 0 6 13 2 0 7 10 2 0 8 11 2 0 9 2 1 0 9 11 1 0 10 12 1 0 11 7 1 0 12 4 1 0 12 14 2 0 13 8 1 0 15 14 1 0 M END
75,228,076
-2.070317
1.636949
-0.038338
-6.133446
-1.175532
4.957914
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3,898,381
CCC(=N/O)/C(C)=C/c1cncc2ccccc12
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1097 1.4073 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -3.4584 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 0.0314 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 -7.3205 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -6.1315 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -7.3733 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 -5.0212 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -2.6433 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 -6.2494 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -4.0910 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -2.4231 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -6.2441 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -3.9419 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -5.0496 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -1.0427 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -5.2201 -2.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 -0.7163 1.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -1.8022 2.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 3 1 1 0 3 15 1 0 4 5 2 0 6 4 1 0 7 5 1 0 8 11 2 0 9 12 1 0 10 13 2 0 11 15 1 0 12 14 1 0 12 6 2 0 13 8 1 0 13 14 1 0 14 7 2 0 15 17 2 0 16 10 1 0 16 9 2 0 17 18 1 0 M END
75,228,078
1.249953
0.03253
2.067213
-5.978341
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4.606887
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RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.7814 0.3073 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 1.6220 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.0824 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 1.5805 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.6102 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 0.1239 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 3.1255 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 0.3145 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 2.1630 1.1537 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0523 0.8973 0.8785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2865 1.1392 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.4094 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 -0.8482 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 3.4494 -0.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 -1.9966 -0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 -0.5762 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 10 3 1 6 4 5 1 0 4 8 2 0 5 12 2 0 6 11 2 0 9 7 1 6 8 6 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 14 1 0 12 11 1 0 13 8 1 0 13 15 2 0 14 7 1 0 16 13 1 0 M END
75,228,507
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RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3942 -0.4157 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 0.8898 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -1.4327 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.2706 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 -0.9013 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 3.0081 0.0161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 0.5008 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -2.6261 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -1.6761 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 2 0 2 4 1 0 3 8 2 0 4 7 2 0 4 6 1 0 5 3 1 0 5 7 1 0 9 5 2 0 M END
75,228,620
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RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.9833 0.1806 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.7877 4.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 -1.1526 3.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -1.2563 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.0117 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 0.0791 -0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1327 -0.1686 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 1.2149 0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5988 -1.4058 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -0.2671 3.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 2.5126 0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 -2.5081 2.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 1.0725 3.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 4 9 1 0 5 7 2 0 6 4 1 0 6 8 1 0 6 1 1 1 7 10 1 0 8 5 1 0 9 12 2 0 9 7 1 0 10 13 1 0 10 2 1 0 8 11 1 1 M END
75,229,495
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.9807 -1.3076 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 4.8608 7.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 4.2229 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -0.9497 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 4.8231 7.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 4.2763 4.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.5249 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 4.2017 2.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8908 0.4251 0.9765 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3210 5.1641 6.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3628 4.3141 4.9365 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5204 2.8925 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 0.7813 -0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 3.8114 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 2.9518 2.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 5.5506 4.9546 O 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 6 4 1 2 0 4 9 1 0 5 2 2 0 11 6 1 6 7 12 1 0 8 6 1 0 9 7 1 0 10 5 1 1 11 16 1 0 11 10 1 0 12 15 1 0 9 13 1 6 14 12 2 0 15 8 1 0 16 10 1 0 M END
75,229,660
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RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 5.9836 -7.2066 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 1.9770 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9985 1.1549 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 -5.7521 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -5.5741 2.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5071 -0.5337 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6997 -1.5384 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -4.1431 3.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4908 1.3649 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5266 1.0903 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5172 0.3175 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 -2.3248 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 1.8396 -1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 -2.1534 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 -3.2802 2.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8383 0.1411 0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 9 1 0 4 5 1 0 5 8 1 0 6 7 2 0 7 12 1 0 9 11 2 0 10 3 1 0 10 16 1 0 11 16 1 0 11 6 1 0 12 15 1 0 13 9 1 0 13 10 2 0 14 12 2 0 15 8 1 0 M END
75,229,715
1.83688
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CCOC(=O)[C@]12C[C@H]1CN=C2O
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 2.2703 1.7453 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 2.3317 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 0.0668 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 -2.4506 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -1.0172 -1.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7846 -1.4501 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 0.6257 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -0.3576 0.1607 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3618 -2.5426 0.8825 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.2442 2.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 0.8208 1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 1.3018 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 1 0 3 8 1 0 4 9 1 0 5 4 1 1 5 3 1 0 5 8 1 0 6 10 1 0 7 11 2 0 8 7 1 6 8 6 1 0 9 6 2 0 12 7 1 0 M END
75,229,731
-0.407213
3.927499
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CO[C@@H]1CC[C@@H]([C@H](O)CO)O1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.4134 -1.8071 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -2.2911 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -0.8839 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -2.2454 3.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -3.4338 3.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0262 -3.1099 1.5829 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0389 -1.1940 0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6389 -2.6742 5.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -4.0637 3.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -1.4895 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -2.3121 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 6 2 1 1 3 2 1 0 4 8 1 0 5 9 1 1 5 4 1 0 6 5 1 0 7 3 1 0 7 11 1 0 7 10 1 6 11 6 1 0 M END
75,229,790
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1.043368
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O=CCCC/C=C/C(=O)c1ccc(F)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.3580 -0.6317 -2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -2.0648 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 0.1663 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -2.9295 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 0.3862 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 1.8978 3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.0378 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 1.8172 4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 -0.1379 3.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -3.1502 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 0.9837 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 0.7963 4.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 1.1265 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 0.7084 5.4920 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -2.7045 -0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 1.8328 0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 2 0 5 13 1 0 6 8 2 0 7 9 1 0 8 12 1 0 9 12 2 0 10 4 1 0 10 15 2 0 11 7 2 0 11 6 1 0 12 14 1 0 13 16 2 0 13 11 1 0 M END
75,229,870
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -0.7706 2.5010 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 3.0018 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 1.0132 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 2.0240 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -3.6649 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -2.3649 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -4.7715 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -3.4748 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -2.4426 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -4.6561 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.1331 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 0.6338 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2334 -1.3327 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -5.7258 -0.2145 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 0.6589 0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -1.6384 0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 12 1 0 4 2 1 0 5 9 2 0 7 5 1 0 7 10 2 0 8 6 2 0 9 13 1 0 9 6 1 0 10 8 1 0 11 13 1 0 11 3 2 0 12 11 1 0 12 15 1 1 13 16 2 0 14 10 1 0 M END
75,229,871
0.036319
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CCO/C=C(\C)C(=O)C(=O)OC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.1560 0.6991 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -3.5186 -2.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9102 -6.1008 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 0.3367 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -1.4220 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -2.6184 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -2.9748 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -4.2625 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -2.2994 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3589 -4.5868 -2.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 -4.9329 -0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -0.9432 -1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 3 11 1 0 6 7 1 0 6 5 2 0 7 9 2 0 8 7 1 0 8 11 1 0 10 8 2 0 12 5 1 0 12 4 1 0 M END
75,229,897
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CCO/C=C(\CC)C(=O)C(=O)OC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.4376 -0.7600 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 3.1444 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2651 -0.6567 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -0.1854 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 3.4581 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.3131 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 1.2278 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 1.5276 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 0.3462 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 2.6511 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 -0.4364 0.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2324 0.3464 -1.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 2.2216 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 12 1 0 4 7 1 0 5 2 1 0 6 13 1 0 7 6 2 0 8 9 1 0 8 7 1 0 9 11 2 0 10 8 2 0 12 9 1 0 13 5 1 0 M END
75,229,898
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0.365863
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RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 5.8149 3.6459 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 3.0326 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 2.9320 1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.4272 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3489 1.7336 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 1.6288 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -1.0223 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -2.8872 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 -5.2598 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -6.3747 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 1.0040 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -4.6231 -2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.3135 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -4.1747 -1.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -3.9794 -3.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -5.9484 -2.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 7 1 0 5 2 2 0 5 11 1 0 6 3 1 0 8 4 2 0 10 9 1 0 11 6 2 0 12 14 1 0 13 7 1 0 13 11 1 0 14 9 1 0 14 8 1 0 15 12 2 0 16 12 1 0 16 10 1 0 M END
75,230,011
2.989994
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COCO[C@H](C=O)[C@@H]1COC(C)(C)O1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.8670 -0.8557 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 0.3497 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -1.9552 -6.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 2.3390 -3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -1.0720 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 0.3881 -5.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.8415 -3.5511 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3868 0.4343 -2.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2697 -0.2505 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 3.1065 -4.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.6780 -6.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 0.4539 -4.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -1.2264 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 0.7625 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 4 7 1 0 5 13 1 0 6 12 1 0 7 8 1 0 8 5 1 6 8 14 1 0 9 2 1 0 10 4 2 0 11 3 1 0 11 6 1 0 7 12 1 6 13 9 1 0 14 9 1 0 M END
75,230,024
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RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.5110 -0.3155 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -1.5037 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -1.0004 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 0.8820 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -1.5164 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 -1.3276 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 -0.8737 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8696 -0.4398 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3073 -0.0121 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 0.8514 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -0.3294 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2707 -0.6112 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 2.0099 -0.2504 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -0.2527 -0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 -0.5739 0.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -0.8193 2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4831 -0.3737 0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 6 1 0 3 7 2 0 4 1 1 0 5 2 1 0 8 9 1 0 8 15 1 0 9 17 1 0 10 11 1 0 10 4 2 0 11 5 2 0 12 16 2 0 13 10 1 0 14 11 1 0 14 6 1 0 15 7 1 0 15 12 1 0 17 12 1 0 M END
75,230,082
0.845003
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RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 6.5311 -3.7444 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 3.5089 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 -3.1060 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -1.9310 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -0.3950 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -1.3476 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 0.6446 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -1.2608 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 0.7330 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -0.6779 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 1.0695 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -0.1019 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 2.2782 -2.7472 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9871 -0.2189 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 0.4975 -1.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3231 2.6038 -4.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 0.1260 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 4 3 1 0 4 10 1 0 5 6 2 0 7 5 1 0 8 6 1 0 9 7 2 0 9 14 1 0 15 11 1 6 12 14 1 0 13 11 1 0 13 2 1 1 14 8 2 0 15 10 1 0 15 17 1 0 16 13 1 0 17 12 1 0 M END
75,230,091
1.58967
0.409445
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.4903 0.4258 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 1.0603 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 -0.7417 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -0.1010 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 3.6289 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 3.3701 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 1.3375 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -0.9845 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 2.3968 -1.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4797 1.9657 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 2.5961 -0.6278 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9726 -2.1087 -0.2840 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 1.3390 -0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 3.6728 -1.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 1.4165 -0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 1 0 2 7 2 0 4 8 2 0 5 9 1 0 5 6 2 0 6 10 1 0 7 1 1 0 8 12 1 0 8 3 1 0 9 15 1 1 9 11 1 0 10 13 2 0 11 7 1 0 11 14 1 6 15 10 1 0 M END
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 4.1373 0.4088 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.9970 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -3.6105 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -3.8666 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -2.0739 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -2.3899 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 -2.5862 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -1.0991 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -1.6406 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -0.0906 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 0 4 7 1 0 4 3 1 0 5 3 1 0 5 9 1 0 6 7 2 0 6 8 1 0 7 9 1 0 8 10 2 0 M END
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RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9808 1.2175 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 -0.0518 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 0.6242 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 1.2439 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 1.3278 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -0.7888 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -1.2761 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 0.0370 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 0.0371 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 -1.1691 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -1.1302 -0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -2.3317 -1.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 8 1 0 5 1 1 0 6 3 1 0 6 10 1 0 7 2 1 0 8 9 2 0 9 11 1 0 9 5 1 0 10 12 2 0 10 8 1 0 11 7 1 0 M END
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2.354855
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 3.8312 -0.4159 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 3.8898 5.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 1.8304 6.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 2.0441 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 0.0462 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 1.0853 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 2.7667 3.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 1.1711 1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3121 2.0846 3.0964 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0059 1.5477 2.4998 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2362 2.4959 5.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 2.3192 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 3.0978 3.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 2.5675 2.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 1.6928 4.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 2.5503 4.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 4 13 1 0 5 8 1 0 6 15 1 0 8 10 1 0 9 6 1 1 9 16 1 0 10 14 1 6 10 9 1 0 11 2 1 0 11 3 1 0 8 12 1 6 13 7 1 0 14 7 1 0 15 11 1 0 16 11 1 0 M END
75,230,167
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.7543 -1.7582 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.4404 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -0.1353 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 -1.9428 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 0.6490 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 1.0349 2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 1.9581 2.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -1.1702 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 0.1457 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.7543 0.8707 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4433 2.3741 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 1.0257 -0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3190 3.1859 2.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 2.3876 -0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 1.6408 0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 3 2 0 4 2 1 0 5 3 1 0 6 7 2 0 8 4 2 0 8 9 1 0 9 5 2 0 10 6 1 0 11 13 2 0 11 7 1 0 12 9 1 0 12 10 1 0 12 14 1 1 10 15 1 6 15 11 1 0 M END
75,230,210
2.534291
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Cc1cccc([C@H](O)[C@H]2C=CC(=O)O2)c1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.7609 0.5198 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 1.4156 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 1.5330 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 0.1662 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -3.0853 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 -4.3668 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -0.8477 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 0.4042 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9776 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 -2.8590 0.8250 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4248 -5.0841 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -2.3376 -0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7497 -6.2428 1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -3.2561 -1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 -4.1561 0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 6 2 0 7 8 2 0 8 1 1 0 8 3 1 0 9 7 1 0 9 4 2 0 10 5 1 0 11 13 2 0 11 6 1 0 12 9 1 0 12 10 1 0 12 14 1 1 10 15 1 6 15 11 1 0 M END
75,230,211
-1.451062
3.982172
1.034233
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COc1ccccc1[C@H](O)[C@H]1C=CC(=O)O1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.5379 2.9772 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 2.3168 -3.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 3.4472 -2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 1.0595 -2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 3.3277 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -2.3945 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -3.1579 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 0.9060 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 2.0641 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -0.9870 -0.0708 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4184 -2.3170 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.4760 -1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5853 -2.6098 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -0.5662 -1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 1.8532 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -1.0327 -0.2069 O 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 8 1 0 5 9 1 0 6 7 2 0 8 12 1 0 8 9 2 0 9 15 1 0 10 6 1 0 11 7 1 0 12 14 1 1 12 10 1 0 13 11 2 0 15 1 1 0 10 16 1 6 16 11 1 0 M END
75,230,212
-4.15141
3.561321
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CC1(C)O[C@H]2CC(=O)O[C@]23CCCCC=C13
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.9184 0.4188 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 -0.1661 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 3.5368 3.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 3.4081 2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 2.1857 3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 2.4211 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 1.0997 3.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -2.0126 3.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 1.1009 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -0.9447 2.2895 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3324 -1.4317 3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 0.0778 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 0.3659 2.7145 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3090 -1.9951 3.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -1.1625 0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 -0.0935 3.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 12 1 0 3 5 1 0 4 3 1 0 5 7 1 0 6 9 2 0 6 4 1 0 8 11 1 0 10 13 1 0 10 8 1 1 11 14 2 0 12 15 1 0 12 9 1 0 13 9 1 0 13 16 1 0 13 7 1 1 15 10 1 0 16 11 1 0 M END
75,230,223
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2.932741
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CCCC#CC(=O)C[C@@H]1COC(O)=N1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.8997 0.2377 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 0.0167 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 0.0376 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -0.1475 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 -0.2864 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7035 -0.8315 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 0.0701 -2.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1973 -1.1505 -2.7142 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0980 -0.4442 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7383 -0.8341 -4.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7269 -1.5810 -4.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7851 -0.2674 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5446 -0.8885 -5.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0967 0.1224 -3.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 3 0 8 6 1 6 6 9 1 0 8 7 1 0 9 5 1 0 9 12 2 0 10 11 2 0 10 14 1 0 11 8 1 0 13 10 1 0 14 7 1 0 M END
75,230,253
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RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.4662 -0.9593 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 -0.6185 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -0.1293 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 1.3878 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 0.3850 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2319 -1.1223 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 0.1326 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 -0.9295 -1.2567 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8669 1.6217 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -0.9833 -1.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5923 -2.3601 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3907 2.7230 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 9 1 0 5 8 1 0 6 11 1 0 7 3 1 0 7 4 2 0 8 6 1 1 9 4 1 0 9 12 2 0 10 7 1 0 10 8 1 0 M END
75,230,254
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C[C@@]1(O)CCC[C@H]1C=O
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 0.8768 -0.0185 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -1.4807 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.0326 -2.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -1.3191 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 2.2096 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 0.9092 -1.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4106 0.0559 -0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6560 2.5280 -2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 0.6527 1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 2 1 0 3 6 1 0 4 7 1 0 6 5 1 6 6 7 1 0 7 1 1 1 7 9 1 0 8 5 2 0 M END
75,230,274
0.290155
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C[C@@]1(O)CCC[C@H]1[C@H](O)C#CCO
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.7064 -0.3513 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 -1.2928 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 3.4087 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 -0.1311 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 2.8111 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 -1.5265 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 3.8165 1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 0.7969 -1.1708 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8889 1.9593 -1.6558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2281 -0.1677 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0965 2.9812 2.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 2.6901 -2.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 0.3745 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 7 1 0 4 2 1 0 8 4 1 6 5 3 3 0 6 10 1 0 7 11 1 0 8 10 1 0 9 8 1 0 9 5 1 0 10 1 1 1 10 13 1 0 9 12 1 6 M END
75,230,275
-0.182269
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C[Si](C)(C)C#CC(=O)C[C@@H]1COC(O)=N1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0655 -0.0394 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 -1.1240 -1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.7461 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.1301 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -0.6833 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -1.2201 4.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -3.2692 6.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -1.7184 5.9623 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5438 -1.6652 3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 -2.2479 7.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -1.2151 7.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 -2.4366 3.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -2.2626 9.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -3.4781 7.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -0.0176 -0.4808 Si 0 0 0 0 0 4 0 0 0 0 0 0 2 15 1 0 3 15 1 0 4 9 1 0 5 4 3 0 8 6 1 6 7 14 1 0 8 7 1 0 8 11 1 0 9 12 2 0 9 6 1 0 10 13 1 0 11 10 2 0 14 10 1 0 15 1 1 0 15 5 1 0 M END
75,230,313
-1.963349
2.366433
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C=C1C(=O)C[C@@H](c2ccccc2)[C@H]1C
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.3568 0.0079 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -2.2423 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 3.2391 -2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 2.1246 -3.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 3.7583 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 1.5326 -2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 3.1623 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 1.0053 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 0.0682 0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9165 -1.0046 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 2.0401 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 1.4150 -0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8351 -0.4562 -2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -1.0592 -3.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 3 5 2 0 4 6 2 0 4 3 1 0 5 7 1 0 6 11 1 0 8 12 1 0 9 1 1 6 10 9 1 0 11 7 2 0 12 11 1 6 12 9 1 0 13 8 1 0 13 10 1 0 14 13 2 0 M END
75,230,328
-1.234352
1.209516
2.447495
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3,898,431
CCCCCC[C@@H]1CC(=O)C2=CCCC[C@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.6252 -2.1406 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -0.9020 2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 0.3101 2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 1.5955 3.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 1.5452 4.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7478 -0.4061 5.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1757 0.0619 7.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 1.3665 4.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2230 -0.3252 5.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3810 1.2388 7.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1520 2.7400 6.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2291 1.3944 5.7071 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7575 1.1256 5.5933 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3144 1.7123 6.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3876 2.7599 7.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5596 3.4796 8.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 10 1 0 8 5 1 0 12 8 1 6 13 9 1 1 9 6 1 0 11 15 1 0 12 11 1 0 13 12 1 0 13 14 1 0 14 15 1 0 14 10 2 0 15 16 2 0 M END
75,230,330
0.150509
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3,898,433
OC[C@@H](O)CCO[C@H]1CCCCO1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.9778 1.0683 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -0.2290 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 0.9806 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 -1.4097 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -1.4373 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.4878 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 -3.9116 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 -2.4993 0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1306 -0.3000 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2669 -4.0231 1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 -2.1933 0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -1.4461 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -0.4027 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 5 2 1 0 5 12 1 0 6 13 1 0 6 4 1 0 7 10 1 0 8 4 1 0 8 7 1 0 8 11 1 1 9 12 1 0 9 3 1 0 9 13 1 1 M END
75,230,334
3.446536
0.219908
-1.062608
-6.862711
1.374175
8.236886
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3,898,434
CC#CC(=O)[C@@H]1COC(C)(C)O1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.8767 -0.8900 -3.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 -4.3486 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4004 -3.5669 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 -0.6124 -2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -0.3820 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 -1.2634 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -0.0611 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -1.1885 0.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3708 -3.1613 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 1.0653 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 -2.2014 0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -2.4841 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 9 1 0 4 5 3 0 5 7 1 0 7 10 2 0 8 7 1 6 8 6 1 0 9 11 1 0 9 12 1 0 9 2 1 0 11 6 1 0 12 8 1 0 M END
75,230,346
-1.615969
-2.26505
-1.072931
-6.628693
-1.551049
5.077644
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3,898,435
O=C1C=C(c2ccccc2)N[C@H](CO)C1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.3244 -0.1875 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -0.7209 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.5115 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.5593 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 0.6775 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 0.5404 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 1.4530 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 -1.4935 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 0.1455 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -0.8390 -0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9787 1.6363 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 0.3160 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 -0.7318 -0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -2.7272 0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 2.6244 0.2641 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 9 1 0 5 3 1 0 6 10 1 0 6 11 1 0 8 14 1 0 9 5 2 0 10 8 1 1 11 7 1 0 11 15 2 0 12 9 1 0 12 7 2 0 13 10 1 0 13 12 1 0 M END
75,230,379
-3.434765
-3.326434
0.055702
-5.820515
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4.39736
-18,239.423888
3,898,436
O=C(/C=C/C1=CCCCC1)C1=CCCC1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.5408 -1.5282 -4.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -1.1009 -3.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -2.9809 -4.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 -6.2925 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 -5.9995 2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -1.5574 -2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -3.1517 -3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 -5.4617 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -4.9897 2.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -2.7838 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -3.6258 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -2.4695 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 -4.7554 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -3.8292 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -3.2499 2.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 1 0 2 6 1 0 3 7 1 0 4 5 1 0 5 9 1 0 6 12 2 0 7 12 1 0 8 4 1 0 8 13 2 0 10 11 2 0 11 14 1 0 12 10 1 0 13 9 1 0 14 13 1 0 14 15 2 0 M END
75,230,394
-0.708872
-0.830662
-3.246969
-6.040927
-1.722481
4.318447
-16,858.104551
3,898,438
COC(=O)[C@H](C)NC(=O)C=O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.3988 -0.8702 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 1.0916 -3.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 1.0981 3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 -0.0898 -0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4249 0.0959 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.8932 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 0.6708 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 2.2932 3.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 -1.1041 2.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 2.1005 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.2495 -2.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 1 1 1 4 7 1 0 5 9 2 0 5 3 1 0 6 10 2 0 6 4 1 0 7 5 1 0 8 3 2 0 11 6 1 0 M END
75,230,471
-0.852797
-0.475516
-3.270061
-6.879038
-2.111603
4.767435
-16,046.871542
3,898,440
CC(C)(C)C(=O)C[C@@H]1C[C](O)[N]C(O)=N1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.5642 0.2103 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -0.4413 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 1.9888 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 0.9548 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 0.8414 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 0.4177 2.9011 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7265 0.3336 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 0.5226 3.6659 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0406 0.8927 5.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.5417 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 0.8551 4.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.5579 4.8930 N 0 0 0 0 0 2 0 0 0 0 0 0 0.7776 -0.3395 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 0.2065 3.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 1.2680 6.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 6 4 1 6 5 6 1 0 5 8 1 0 6 11 1 0 7 4 1 0 8 14 1 0 8 12 1 0 9 15 1 0 10 3 1 0 10 2 1 0 10 7 1 0 11 9 2 0 12 9 1 0 13 7 2 0 M RAD 2 8 2 12 2 M END
75,230,479
2.315811
1.395622
-3.932167
-6.440935
-0.685727
5.755208
-19,751.815381
3,898,441
Cc1c(C)c2c(c(C)c1[CH][N]O)CC(C)(C)O2
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.0894 0.2009 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 2.6429 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -2.5930 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5329 2.2190 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5885 2.2262 -1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 0.1225 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -2.3419 0.5372 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5860 0.0904 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 1.2645 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -1.2828 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -0.1121 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -1.1774 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 1.1158 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 1.6771 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -3.5333 0.7569 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7396 -4.3985 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 2.1583 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 5 14 1 0 6 11 1 0 7 15 1 0 8 12 2 0 8 1 1 0 9 8 1 0 10 3 1 0 10 12 1 0 11 10 2 0 12 7 1 0 13 11 1 0 13 9 2 0 14 6 1 0 14 4 1 0 15 16 1 0 17 14 1 0 17 13 1 0 M RAD 2 7 2 15 2 M END
75,230,484
1.751282
0.533755
-0.179974
-5.249076
-0.672121
4.576955
-20,411.013458
3,898,444
C[Si](C)(C)[C@H]1S[C@@H]1CO
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 0.8776 -0.0017 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 1.6163 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -0.5004 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -2.6148 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -1.3609 -1.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5157 -1.4195 -1.0714 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7112 -2.5567 -2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -1.1571 -2.9185 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -0.0448 -0.0120 Si 0 0 0 0 0 4 0 0 0 0 0 0 1 9 1 0 2 9 1 0 5 4 1 6 5 6 1 0 6 9 1 1 7 4 1 0 8 5 1 0 8 6 1 0 9 3 1 0 M END
75,230,515
-1.185109
0.311465
2.024257
-6.128004
-0.021769
6.106235
-27,210.912117
3,898,445
C[C@H]1C[C@H](O)[C@H](O)[CH][CH][C@H](O)CC(=O)O1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.3866 0.0129 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 -1.0445 2.9619 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4286 0.0744 2.3063 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8363 1.2035 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -3.0705 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -0.0944 -0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3514 -2.4177 2.4855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1206 1.3969 2.4707 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6830 1.9750 1.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9118 -2.3592 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -3.2910 3.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.3808 3.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 3.2913 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -2.8309 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -1.1252 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 3 8 1 0 3 2 1 0 4 9 1 0 5 7 1 0 6 4 1 0 6 15 1 0 7 2 1 0 7 11 1 1 8 12 1 1 9 13 1 1 9 8 1 0 10 15 1 0 10 5 1 0 14 10 2 0 M RAD 2 2 2 3 2 M END
75,230,521
1.745588
0.114255
0.797751
-6.898086
-0.127894
6.770193
-20,864.700842
3,898,446
C/C(=C\c1ccccc1)[C@H](O)CC(=O)O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.8116 0.1136 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 1.3220 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 1.8005 3.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 0.5480 4.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 1.4963 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 0.2517 3.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 0.3580 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 0.0046 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 0.1249 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 0.7011 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -0.2238 -0.9874 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7457 -0.2285 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -1.6024 -1.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 0.4472 -1.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -1.2573 -2.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 4 2 0 3 2 1 0 5 10 1 0 5 3 2 0 6 4 1 0 7 10 1 0 9 7 2 0 10 6 2 0 11 8 1 0 11 9 1 0 12 8 1 0 11 13 1 1 14 12 2 0 15 12 1 0 M END
75,230,530
-4.906276
-0.81039
3.884832
-6.446377
-1.19458
5.251797
-18,813.077029
3,898,448
CC(C)Cc1ncc(/C=C/C(=O)N(C)C)s1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9985 -3.9327 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -2.4858 -1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7782 0.6057 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6542 -1.0663 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 -0.2188 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1313 -0.4428 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.5219 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -1.5597 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -2.5107 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 -0.7426 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.3346 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4039 0.1992 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 -1.8841 0.8856 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5568 -0.1216 0.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4180 0.9958 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -0.3605 -1.1573 S 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 14 1 0 5 10 1 0 5 6 2 0 7 11 1 0 9 1 1 0 9 7 1 0 10 8 2 0 11 13 2 0 12 6 1 0 12 14 1 0 13 8 1 0 14 4 1 0 15 12 2 0 16 10 1 0 16 11 1 0 M END
75,230,633
0.171554
-1.770199
1.648137
-6.040927
-1.779625
4.261303
-28,600.070715
3,898,449
CCCCOC(=O)/C=C/c1cnc(C)s1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 4.7571 -3.6874 -6.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7328 -1.1220 5.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 -2.7315 -5.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 -2.9047 -3.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 -1.2335 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5495 -1.8120 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -1.9497 -2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8859 -2.2079 3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6950 -1.3746 4.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 -1.4246 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 -1.5056 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6735 -2.1766 4.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -0.7598 -1.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -2.1667 -1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7516 -0.5909 2.5094 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 4 1 0 4 7 1 0 5 10 1 0 6 5 2 0 7 14 1 0 8 12 1 0 9 12 2 0 9 2 1 0 10 15 1 0 10 8 2 0 11 6 1 0 13 11 2 0 14 11 1 0 15 9 1 0 M END
75,230,636
0.232112
-0.364607
0.676413
-6.250455
-2.002758
4.247697
-28,071.21288
3,898,452
C[C@]12CC=C[C@@H]3CC(=O)OC[C@]31C(=O)CC2
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 1.4349 -0.7303 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 1.2650 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 2.1695 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -0.6408 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 0.3924 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -0.8837 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 3.4365 -1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.9732 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 2.5098 -0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7587 0.6388 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 3.8363 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.0107 -0.1689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8870 1.3088 -0.6837 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9913 0.9838 -2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 4.7476 -2.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 3.1454 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 2 2 0 4 6 1 0 7 11 1 0 9 7 1 6 9 3 1 0 9 13 1 0 10 4 1 0 11 16 1 0 12 1 1 6 12 6 1 0 12 5 1 0 13 10 1 0 13 12 1 0 13 8 1 1 14 10 2 0 15 11 2 0 16 8 1 0 M END
75,230,654
-3.497888
-4.280362
3.573694
-6.62053
-0.677563
5.942966
-19,881.297342
3,898,453
CCCCCCC/C=C/C(OC)OC
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 2.4660 -3.0651 -7.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4408 -1.6439 -2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7048 -0.3079 -5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.1009 -5.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -1.9959 -4.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -2.1031 -4.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.0169 -3.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -1.1353 -3.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0854 -0.9013 -4.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5346 -1.0293 -3.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 -0.0547 -4.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8900 -0.1587 -3.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1866 -1.4896 -3.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7667 0.3577 -4.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 8 1 0 11 10 2 0 11 12 1 0 12 13 1 0 13 2 1 0 14 12 1 0 M END
75,230,664
-0.365716
-0.533778
0.066197
-6.666789
0.544228
7.211017
-16,929.446637
3,898,454
CCCCC/C=C/CCO[N][O]
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.8853 1.0627 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 0.5435 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 -0.6292 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 -1.1532 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -2.3251 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -2.8646 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8698 -2.8664 3.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 -3.3957 3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2508 -2.3452 3.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6688 -2.3420 6.1536 N 0 0 0 0 0 2 0 0 0 0 0 0 9.3090 -1.9587 7.2112 O 0 0 0 0 0 1 0 0 0 0 0 0 8.8299 -1.8376 5.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 12 1 0 10 11 1 0 12 10 1 0 M RAD 2 10 2 11 2 M END
75,230,699
-0.016099
-0.575956
-2.568454
-6.658626
-2.068065
4.590561
-15,191.833618
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Cc1ncc(/C=C/C(=O)OC(C)(C)C)s1
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RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.6337 3.4731 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3918 -1.9493 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 -1.8284 -4.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 4.1243 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 3.2791 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5509 0.4482 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 1.4757 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 3.9389 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2442 -1.3932 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7718 -1.4163 -3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 -0.3424 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 2.1730 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9838 -1.9776 -2.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 1.9088 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 3.1710 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 -0.0918 -3.3743 S 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 4 1 1 0 5 4 1 0 7 6 2 0 7 12 1 0 8 5 1 0 9 2 1 0 10 16 1 0 10 13 2 0 11 9 2 0 11 6 1 0 12 14 2 0 13 9 1 0 15 12 1 0 15 8 1 0 16 11 1 0 M END
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RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 -1.7113 -0.1743 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 -1.5554 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 0.9129 -2.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 1.8463 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 0.6539 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -2.0959 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 1.6320 -4.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 2.1012 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 1.1074 -0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7037 0.1310 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -1.2655 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -1.9016 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 -3.2403 0.1520 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -1.6439 -1.1185 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -1.4357 1.0450 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 2.9002 1.6987 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 2.8169 -4.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 6 1 0 3 4 1 0 9 4 1 6 5 1 1 0 7 3 1 0 8 16 3 0 9 10 1 0 9 8 1 0 10 5 2 0 10 11 1 0 11 12 1 0 11 6 2 0 12 13 1 0 12 15 1 0 14 12 1 0 17 7 2 0 M END
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RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 2.2970 -1.0703 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.8923 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.1157 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 0.2475 -2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -0.2530 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -1.1933 -0.9232 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7689 -0.5510 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 1.8464 -2.7231 B 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -1.9349 -0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.3142 -3.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 2.4691 -2.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 2.5980 -2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -0.3156 -2.8809 S 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 5 2 1 0 5 1 1 0 6 9 1 1 6 5 1 0 7 6 1 0 8 11 1 0 8 4 1 0 10 4 1 0 10 7 1 0 12 8 1 0 13 7 2 0 M END
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RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 2.7296 -0.5384 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.4338 3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 0.6393 3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 2.8361 2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 0.2285 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 1.5801 2.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9080 0.8622 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -1.1233 0.3220 B 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 2.5461 1.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 0.2288 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 -2.1484 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 -1.2873 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 0.8818 0.7795 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 3 2 1 0 4 2 1 0 5 10 1 0 5 8 1 0 6 3 1 0 6 7 1 6 8 11 1 0 9 6 1 0 9 4 1 0 10 7 1 0 12 8 1 0 13 7 2 0 M END
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.9677 -0.1912 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -0.2559 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 -0.2500 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -0.1978 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -0.1780 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 -0.2509 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 1.1129 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -1.3647 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 1.3580 2.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 -1.0218 3.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7839 -0.2338 0.9409 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2075 0.3267 3.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -0.1807 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 0.5618 4.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -0.0782 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5592 -0.2382 -2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 2 0 3 1 1 0 3 5 2 0 6 13 1 0 6 4 2 0 7 9 2 0 8 10 1 0 9 12 1 0 10 12 1 0 11 5 1 1 11 7 1 0 11 8 1 0 12 14 2 0 13 15 2 0 16 13 1 0 M END
75,230,802
3.104551
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.6400 1.6520 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 1.4956 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 1.8904 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.7265 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -0.4621 -6.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 2.1145 -2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 -0.2190 -6.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 0.7020 -5.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4227 2.2348 -3.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 -0.1451 -3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 1.9277 -2.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9374 0.5568 -4.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 0.8812 -4.4417 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9604 0.8771 -4.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 0.5716 -2.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 7 1 0 5 8 1 0 11 6 1 6 6 4 1 0 7 12 1 0 9 11 1 0 10 15 1 0 11 15 1 0 12 13 1 0 12 14 2 0 13 8 1 6 13 9 1 0 13 10 1 0 M END
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RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 2.9733 0.1882 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 0.7213 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -0.7073 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 -1.3826 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -1.5175 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 -1.2293 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 1.4512 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 0.0080 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -0.5418 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 1.1396 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 -0.7079 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.3772 0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0988 0.5620 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -0.3620 -1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 1.3754 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 7 1 0 2 1 1 0 3 8 1 0 5 4 1 0 6 4 1 0 7 13 1 0 9 13 1 0 12 9 1 6 10 15 1 0 11 5 1 0 12 11 1 0 12 10 1 0 12 6 1 0 13 15 1 0 13 8 1 0 14 11 2 0 M END
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RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 0.7111 0.0844 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 -3.4921 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -3.3675 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -2.4424 2.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 4.2737 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -2.2037 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -1.2792 2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 4.3867 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 3.2556 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 1.4332 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 1.0345 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 -1.1433 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 3.0155 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 0.1182 0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3022 2.2167 -0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6087 2.6043 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.1631 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 2 1 0 5 9 1 0 5 8 1 0 6 3 2 0 6 12 1 0 7 4 1 0 8 13 1 0 15 9 1 6 11 17 1 0 12 7 2 0 13 16 2 0 14 1 1 6 14 10 1 0 14 12 1 0 15 11 1 0 15 13 1 0 15 10 1 0 17 14 1 0 M END
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RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -1.8741 0.4633 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 0.2151 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 0.4439 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -4.7343 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -3.6586 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -0.0575 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.1791 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -4.5806 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 -2.2481 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.9352 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -0.6347 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -0.0789 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -0.4217 0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4825 -3.1740 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -2.0246 1.2795 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1768 -2.9827 3.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 0.0162 1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 6 1 0 3 7 2 0 3 1 1 0 4 8 1 0 5 9 1 0 5 4 1 0 7 12 1 0 8 14 1 0 15 9 1 6 13 12 1 1 12 6 2 0 13 10 1 0 13 17 1 0 14 16 2 0 15 10 1 0 15 11 1 0 15 14 1 0 17 11 1 0 M END
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75,231,461
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RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3252 3.5794 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -0.3930 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 3.1878 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -2.3606 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -6.8652 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -0.8948 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -3.2350 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -5.6518 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 -6.5262 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 0.0201 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -4.6541 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 1.4913 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 2.3254 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 1.7926 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -5.1894 -0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 3 1 1 0 4 6 1 0 5 9 2 0 7 4 2 0 8 5 1 0 8 11 2 0 9 15 1 0 10 12 1 0 10 6 1 0 11 7 1 0 11 15 1 0 12 14 1 0 13 12 2 0 14 3 1 0 M END
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COC(=O)/C(=C(/C#N)CC(C)C)[Si](C)(C)C
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 3.0771 -1.3568 -3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 0.5341 -4.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 4.3954 -4.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 -0.7740 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 2.0724 -3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 1.6800 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 1.0808 -2.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.0044 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.1050 -3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 0.8494 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0439 1.3653 -2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 2.2075 -3.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 -0.6882 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 1.7879 -5.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 3.5072 -3.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8149 1.0668 -1.9914 Si 0 0 0 0 0 4 0 0 0 0 0 0 2 9 1 0 3 15 1 0 4 16 1 0 5 16 1 0 7 10 1 0 8 13 3 0 9 1 1 0 9 7 1 0 10 8 1 0 11 10 2 0 11 16 1 0 12 15 1 0 12 11 1 0 14 12 2 0 16 6 1 0 M END
75,231,722
0.313479
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COC(=O)/C(CC(C)C)=C(\C#N)[Si](C)(C)C
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 0.9456 2.4845 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 3.6168 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 2.5259 3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -2.5345 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.1280 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 -1.9122 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.0435 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4207 -0.3173 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.3826 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 0.7766 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 -0.0694 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 1.4498 2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 -0.6259 0.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 1.5270 3.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 1.9567 2.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -1.1593 -0.9997 Si 0 0 0 0 0 4 0 0 0 0 0 0 1 9 1 0 5 16 1 0 6 16 1 0 7 10 1 0 8 13 3 0 9 7 1 0 9 2 1 0 10 12 1 0 11 8 1 0 11 10 2 0 12 14 2 0 15 12 1 0 15 3 1 0 16 4 1 0 16 11 1 0 M END
75,231,723
-2.854765
1.124775
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COC(=O)/C=C(/C#N)CC(C)C
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.5832 0.1756 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -1.7215 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -1.6191 -4.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 0.6488 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -0.0948 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 0.9335 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -0.2223 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 0.4603 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 -0.6517 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 1.3279 1.7806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 -0.7568 -3.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 -1.0529 -3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 7 1 0 3 12 1 0 4 8 1 0 4 7 1 0 5 8 2 0 6 10 3 0 8 6 1 0 9 5 1 0 11 9 2 0 12 9 1 0 M END
75,231,724
0.128749
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O=C1OC[C@H]1/N=C(/O)c1ccccc1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.7192 -0.8937 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -0.2212 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -1.1569 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.1970 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -0.7530 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 3.9811 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 -0.0646 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 2.6150 0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3860 0.3497 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 2.9884 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 1.4800 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.6203 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 2.4783 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 4.2187 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 3 2 0 5 7 1 0 6 8 1 0 6 14 1 0 7 4 2 0 8 10 1 0 9 7 1 0 9 11 2 0 10 13 2 0 8 11 1 1 12 9 1 0 14 10 1 0 M END
75,231,782
-3.339834
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CCc1ccc(C(=O)N[C@@H]2COC2=O)cc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.3043 -0.7701 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -0.5620 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 0.7008 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 1.9373 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 1.8773 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 3.1143 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 6.5066 3.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 0.7098 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 3.1012 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 5.6439 3.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0991 4.4069 2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 5.4486 4.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 4.4756 2.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 5.3737 2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6601 4.7955 5.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 6.3292 4.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 5 2 0 4 8 2 0 4 6 1 0 6 9 2 0 7 10 1 0 7 16 1 0 8 3 1 0 9 5 1 0 9 11 1 0 10 12 1 0 11 13 1 0 12 15 2 0 10 13 1 6 14 11 2 0 16 12 1 0 M END
75,231,783
0.294176
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O=Cc1ccc(N/N=C/c2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1741 1.8384 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 2.1907 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 0.7165 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 1.4311 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -0.0476 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9724 -1.7242 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1612 0.2339 -3.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7471 -1.8600 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9252 0.1138 -2.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.5298 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5020 -0.5291 -3.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 0.2975 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2002 -0.6740 -3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -0.9414 -1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.2824 -1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -1.1117 -1.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4592 -1.2672 -3.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 2 0 2 1 1 0 3 5 1 0 4 12 1 0 6 8 2 0 7 13 2 0 7 9 1 0 9 14 2 0 11 17 2 0 11 13 1 0 12 10 1 0 12 5 2 0 13 6 1 0 14 8 1 0 14 16 1 0 15 16 1 0 15 10 2 0 M END
75,231,792
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0.076494
2.161998
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3.8232
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CC(C)(O)[C@H]1CC=CC(=O)O1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 3.4156 0.4178 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 0.5906 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 1.1093 -3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 0.0659 -2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 2.3867 -2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 0.4883 -1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6822 2.8454 -1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 0.0416 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 4.0117 -1.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.3899 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 1.9023 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 3 4 1 0 4 6 1 0 5 7 1 0 6 11 1 0 6 8 1 1 7 9 2 0 7 11 1 0 8 2 1 0 8 1 1 0 10 8 1 0 M END
75,231,799
-2.035022
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0.015047
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CC#CCOC[C@H](/N=C(\C)O)C(=O)OC
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 0.8987 -0.0406 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 -2.7301 3.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 -5.0340 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -0.0575 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -0.0809 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 -0.0907 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 -0.9954 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 -2.3568 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 -2.0309 1.5313 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1269 -3.4542 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 -2.0404 1.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2279 -2.3736 1.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 -4.2912 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 -3.6969 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -0.9507 0.9506 O 0 0 0 0 0 0 0 0 0 0 0 0 3 14 1 0 4 1 1 0 5 4 3 0 6 5 1 0 6 15 1 0 7 15 1 0 9 7 1 6 8 2 1 0 10 9 1 0 10 13 2 0 11 9 1 0 11 8 2 0 12 8 1 0 14 10 1 0 M END
75,231,841
0.02074
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1.157475
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6.688558
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3,898,487
CCOC(=O)[C@@H](COCCC=O)/N=C(\C)O
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 3.4076 -3.6765 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 2.6762 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -2.4345 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7688 -0.2985 -4.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3072 -1.0097 -5.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -1.1631 -3.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 -1.0923 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 2.0268 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -0.1153 -0.4461 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3814 -0.8425 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 0.8603 -0.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0565 -2.1594 -5.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 2.8460 -1.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -0.6291 1.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 -0.3867 -2.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -1.7297 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 6 1 0 5 4 1 0 6 15 1 0 9 7 1 6 8 2 1 0 8 11 2 0 9 10 1 0 10 14 2 0 11 9 1 0 12 5 2 0 13 8 1 0 15 7 1 0 16 10 1 0 16 3 1 0 M END
75,231,921
1.902343
2.516824
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5.937524
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3,898,490
C=CCC[C@H]1N=C(O)O[C@@H]1C
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.6433 -0.1528 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -0.7377 -3.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 0.4459 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 0.9143 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 0.2129 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 0.0087 -2.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6100 0.7453 -2.2936 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2417 2.2063 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 2.1623 -2.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 3.3001 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9496 1.0876 -2.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 6 2 1 6 3 1 2 0 4 3 1 0 5 4 1 0 6 11 1 0 6 7 1 0 7 9 1 0 7 5 1 1 8 10 1 0 8 9 2 0 11 8 1 0 M END
75,231,994
-0.4397
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CC1(/C=C/C#N)CCCCC1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8028 -0.0947 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -0.4412 2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.6133 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 0.8854 2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 1.2127 -1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -1.3494 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 1.1434 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.1689 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 1.2669 -3.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -0.0099 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 1.3274 -4.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 3 2 1 0 4 2 1 0 5 8 2 0 6 3 1 0 7 4 1 0 8 10 1 0 9 5 1 0 10 6 1 0 10 7 1 0 11 9 3 0 M END
75,231,999
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CC(=O)O/C=C/C[C@H](O)/C=C/c1ccccc1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 6.6210 1.7640 -5.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 3.1830 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 2.4540 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 4.0117 7.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3946 2.0625 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 2.5528 5.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 4.1093 6.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 1.8829 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 3.5369 3.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 3.0235 2.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 1.6531 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 1.4352 -4.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 3.3878 5.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 3.2143 1.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0201 0.8824 -3.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4293 3.8138 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 1.8609 -3.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 3 2 2 0 4 2 1 0 5 8 1 0 6 3 1 0 7 4 2 0 8 14 1 0 9 13 1 0 10 9 2 0 11 5 2 0 12 15 2 0 12 17 1 0 13 6 2 0 13 7 1 0 14 10 1 0 14 16 1 1 17 11 1 0 M END
75,232,010
1.286832
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RDKit 3D 15 18 0 0 1 0 0 0 0 0999 V2000 -1.3816 -0.1301 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 1.1154 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.2526 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 1.2523 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -1.1355 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -0.0089 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.1196 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 0.7369 -0.6817 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7475 -0.8455 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1340 -0.4417 -1.6793 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2782 -1.4844 -1.1044 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6130 1.2451 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.2369 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 2.2800 -1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -1.6616 -1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 2 0 2 1 1 0 3 5 1 0 4 7 1 0 7 13 1 0 7 5 2 0 8 6 1 0 9 6 1 0 10 15 1 1 10 11 1 0 10 8 1 0 11 9 1 0 8 12 1 6 12 13 1 0 9 13 1 6 14 12 2 0 11 15 1 1 M END
75,232,017
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