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
1,181
Cc1[nH]c2ccc(O)cc2c1CCN
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.1043 0.7644 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 0.5387 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -0.6315 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -0.2515 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 1.1688 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 1.6202 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 1.8624 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 1.1195 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 -0.2906 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -0.9819 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 -1.0359 0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -2.0372 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -2.6608 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -4.0218 -1.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 2 2 0 4 3 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 7 2 0 9 8 1 0 10 4 1 0 10 9 2 0 11 9 1 0 12 3 1 0 13 14 1 0 13 12 1 0 M END
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CN[C@@H](C)C(=O)c1ccccc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.0005 -1.0203 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -0.0073 -0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7717 1.3508 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 1.4031 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 2.5932 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 3.8277 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 5.0202 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 4.9943 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 3.7716 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.5760 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -0.3999 -0.8693 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -1.5595 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 4 2 0 5 6 2 0 5 3 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 2 1 0 12 11 1 0 M END
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RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.8734 0.0621 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 0.0645 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.2392 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 1.2133 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -0.0279 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -1.2130 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -1.1352 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5274 0.3078 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 1.7303 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 2.2465 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 2.4120 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9692 1.6485 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9450 0.2333 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7209 -0.4395 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 -2.3367 0.0670 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.0771 -0.5053 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 2 0 5 8 1 0 5 4 1 0 6 5 1 0 6 7 2 0 7 2 1 0 8 9 2 0 9 10 1 0 10 4 1 0 11 9 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 8 1 0 15 14 1 0 16 13 1 0 M END
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CN1C=CC2C(=C1)Nc1cc(Br)c(O)cc12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.9408 -0.0157 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -0.0262 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 1.1451 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 1.1094 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -0.1403 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -1.3201 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -1.2331 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 0.1744 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7617 -0.6020 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 0.0351 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0552 1.4629 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9103 2.2469 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 1.5905 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 2.1305 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7477 2.3092 -0.0559 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.1758 -0.6214 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 2 0 4 14 1 0 5 6 1 0 5 4 1 0 6 7 2 0 7 2 1 0 8 5 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 15 1 0 11 12 2 0 13 12 1 0 13 14 1 0 16 10 1 0 M END
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RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 4.0921 0.9115 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 1.1897 1.3379 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 2.7512 1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 3.3566 1.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 4.5174 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 5.0789 3.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 4.3327 3.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 3.1641 3.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 4.7691 4.6349 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 6.2863 3.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 6.4487 2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 5.4078 1.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 5.2782 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0213 4.9514 1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7765 5.4915 -0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0016 6.8023 -0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3703 6.5211 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 7.2760 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 7.8566 -2.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 7.1289 -3.1148 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.2913 5.6317 -3.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 7.9044 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 7.5911 -4.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 6.9938 -5.8489 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 7.3060 -5.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 7.6520 -7.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 5.4657 -5.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 4.5370 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 5.6918 2.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 10 1 0 6 7 2 0 7 9 1 0 8 7 1 0 11 10 2 0 12 5 1 0 12 11 1 0 13 14 1 0 13 12 1 1 14 29 1 1 15 14 1 0 16 15 1 0 16 17 1 0 17 13 1 0 16 18 1 6 19 18 1 0 20 23 1 0 20 21 2 0 20 22 1 1 20 19 1 0 24 25 2 0 24 23 1 0 26 24 1 0 27 24 1 0 15 28 1 6 M END
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RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.7527 4.9479 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 4.5894 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 3.2452 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 2.2367 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 2.6118 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 3.9545 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 0.7762 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 0.0075 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.5396 -0.8663 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 -0.1459 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -1.0966 -2.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 0.3387 -2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 -0.2987 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7034 0.1308 -3.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 1.2001 -3.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7867 1.8373 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5448 1.4050 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 2.1145 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3729 3.1250 -0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 1.5437 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 4 1 0 9 20 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 12 17 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 20 1 0 18 19 2 0 M END
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RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 3.1561 3.6328 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 3.0012 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 1.6171 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 0.8294 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 1.4652 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 2.8543 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -0.5551 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -1.6239 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -1.4219 -0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 -2.5727 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -3.8516 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.9275 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.8045 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 -5.1169 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 -4.8174 -0.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -4.1319 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9411 -2.7600 -0.3417 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 -1.7731 -0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7925 -0.4368 0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2381 -0.0993 0.6823 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7535 -1.4940 1.0627 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2181 -2.3492 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2600 -1.7114 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8673 -1.4184 -0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8694 0.4493 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 -0.5829 1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 12 1 0 15 11 1 0 16 15 2 0 16 17 1 0 17 10 1 0 18 17 1 1 18 22 1 0 18 19 1 0 19 20 1 0 19 26 1 1 20 21 1 0 21 23 1 6 22 21 1 0 24 23 1 0 20 25 1 6 M END
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RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.4672 -0.0153 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.3440 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 -0.8769 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 0.8582 0.9746 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4700 2.2439 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 3.2507 1.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 2.5830 2.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3881 1.1536 2.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5174 1.0537 3.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 -0.3983 3.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -0.9492 3.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -1.0997 4.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 3.4019 3.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 3.0688 4.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 4.4866 3.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 8 1 0 5 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 1 1 8 9 1 1 9 10 1 0 10 12 1 0 11 10 2 0 13 14 2 0 15 13 1 0 M END
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CCNCCN(CC)N(O)[N][O]
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.4331 0.4082 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 0.2167 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 1.2867 -1.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 1.1965 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 2.2969 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3680 2.2369 -1.2528 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 3.0564 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6996 2.9678 -1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5879 2.5048 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 1.6989 0.8175 N 0 0 0 0 0 2 0 0 0 0 0 0 7.6242 2.2154 1.9107 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3840 3.8169 0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 9 1 0 7 8 1 0 7 6 1 0 9 12 1 0 9 10 1 0 10 11 1 0 M RAD 2 10 2 11 2 M END
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RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.3036 0.0095 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -1.3819 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9810 -2.4058 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -2.0042 1.9554 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.2740 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.9311 -0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 2 5 1 1 6 1 1 0 M END
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RDKit 3D 22 21 0 0 1 0 0 0 0 0999 V2000 7.4012 -9.2636 6.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 -8.4442 5.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 -9.1867 3.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -9.6349 3.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2945 -8.5456 3.1218 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7003 -9.1675 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1451 -7.8508 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9017 -6.9706 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 -6.0302 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9764 -6.7221 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3754 -7.0072 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1772 -5.7666 -2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0536 -5.4134 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -4.9617 -4.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1790 -3.6335 -3.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 -3.1828 -4.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -1.8586 -3.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -1.6516 -2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -0.3109 -2.3474 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4903 0.0869 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 0.3807 -3.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -0.2994 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 6 5 4 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 15 1 0 16 17 1 0 16 15 1 0 17 18 2 0 18 19 1 0 19 22 1 1 20 19 1 0 21 20 3 0 M END
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RDKit 3D 22 21 0 0 1 0 0 0 0 0999 V2000 9.2992 -7.1768 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 -6.1939 2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4963 -4.9796 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 -6.9224 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 -6.0928 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -5.4446 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1778 -4.6441 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 -4.0321 -2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 -2.9545 -2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 -2.3137 -3.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5873 -1.1930 -3.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8676 -1.6525 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8924 -0.5255 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1772 -0.9896 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2724 0.0832 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9229 1.2548 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0676 2.2166 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0340 3.5123 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2142 4.4589 -0.8556 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7794 5.7271 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4101 6.7531 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3081 3.8789 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 17 2 0 19 20 1 0 19 22 1 1 20 21 3 0 M END
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RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.9368 -0.0435 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.2886 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -1.0215 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.1876 2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 1.0255 2.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -0.8598 3.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -1.1030 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -1.4373 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -2.5074 -1.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -0.4487 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 0.9678 -0.0975 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 2 0 4 6 1 0 7 8 1 0 7 2 1 0 8 10 1 0 9 8 2 0 11 2 1 0 M END
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C#C[C@@H](O)/C=C/CCCCCCCCC/C=C/CCCCCC
RDKit 3D 23 22 0 0 1 0 0 0 0 0999 V2000 5.4323 9.4272 6.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 8.1460 6.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 7.2396 7.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 5.9844 7.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 4.9469 6.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 5.0711 6.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2655 4.0208 5.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6284 4.2550 4.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9604 3.1887 2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 3.1497 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 4.3899 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3955 4.2796 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8887 5.5134 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3228 5.3997 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4180 5.3717 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8356 5.3288 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9364 5.3035 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3243 5.2845 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2177 4.3123 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6133 4.3071 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9288 2.9768 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1671 1.8855 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8131 5.3397 -0.3409 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 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 15 1 0 16 15 1 0 16 17 1 0 18 19 2 0 18 17 1 0 20 19 1 0 21 20 1 0 22 21 3 0 20 23 1 6 M END
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C#C[C@@H](O)/C=C/CCCCCCCCCCCCCCC
RDKit 3D 21 20 0 0 1 0 0 0 0 0999 V2000 1.2371 -3.5910 -6.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 -3.4610 -5.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.3913 -5.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -2.1788 -4.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -3.3563 -4.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 -3.0638 -2.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3952 -4.2192 -2.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3487 -4.5287 -3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 -5.6909 -3.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3892 -5.4093 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3601 -6.5762 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3237 -6.8780 -3.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2841 -8.0373 -3.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2597 -8.3242 -4.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1453 -9.5738 -4.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0939 -9.4828 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4243 -9.5086 -3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3581 -9.4308 -1.8271 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1382 -10.6734 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8054 -11.6714 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2239 -8.3064 -2.0355 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 5 6 1 0 6 7 1 0 8 9 1 0 8 7 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 11 1 0 14 15 1 0 14 13 1 0 15 16 1 0 17 16 2 0 17 18 1 0 18 19 1 0 19 20 3 0 18 21 1 6 M END
1,665
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COc1cc(CCN)ccc1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7018 0.1037 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 0.0961 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -1.1208 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -1.0129 -1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -2.1682 -2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -3.4222 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -3.5439 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -2.3708 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -4.8997 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -5.4030 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -6.6839 -0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 0.2159 -2.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 10 11 1 0 10 9 1 0 12 4 1 0 M END
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COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
RDKit 3D 19 22 0 0 1 0 0 0 0 0999 V2000 2.1521 2.3324 -1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 2.0028 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 2.2729 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 1.9281 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 2.1506 3.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 2.7186 3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 2.9743 5.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 2.4306 6.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6839 2.5914 5.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5739 1.7134 3.9296 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9314 1.7769 3.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 3.1756 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 4.3051 3.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 4.0790 4.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 0.2396 4.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 0.0835 5.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.0233 6.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 3.0619 2.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 2.8539 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 19 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 6 8 17 1 0 9 8 1 0 10 5 1 0 10 15 1 1 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 13 14 1 0 9 14 1 6 15 16 1 0 16 17 1 0 18 6 2 0 19 18 1 0 M END
1,671
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.6943 -0.2765 2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -0.7659 2.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -1.1886 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -1.7128 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -2.9575 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2865 -3.4168 1.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 5 1 0 M END
1,672
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Cn1cnc(N)c2ncnc1-2
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.9334 -0.0295 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -0.0452 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -1.1896 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -1.2669 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 -0.1148 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 1.1207 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 1.1387 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 2.3860 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 3.0980 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 2.4164 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -0.2333 0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 11 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 6 1 0 M END
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Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)n(C)c1=O
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.2658 0.1685 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 0.0974 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 1.1379 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 1.0684 -0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -0.1145 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5638 -0.1881 0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -1.2004 0.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -1.1775 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -2.1770 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 -2.4623 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 2.2641 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6015 3.1933 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 4.4004 -0.9857 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5597 4.1554 0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4379 3.0710 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 5.3400 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 5.6349 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 5.6536 -1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 2 2 0 3 4 1 0 11 4 1 6 4 5 1 0 5 7 1 0 5 6 2 0 7 10 1 0 8 9 2 0 8 7 1 0 11 15 1 0 12 13 1 0 12 11 1 0 13 14 1 0 14 15 1 0 14 16 1 1 17 16 1 0 13 18 1 1 M END
1,675
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1.553492
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5.428671
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1,251
O=C(O)CC[N+](=O)[O-]
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.3634 0.1423 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.5477 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 2.6061 -0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 3.7543 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 2.2580 -1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -0.7148 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -1.7778 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -0.2124 -0.8116 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 3 2 0 6 1 1 0 6 7 2 0 8 6 1 0 M CHG 2 3 1 4 -1 M END
1,678
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RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.4982 1.7914 2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 1.4573 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 2.4349 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6711 2.1311 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 0.8312 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 -0.1700 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 0.1576 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.8063 1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -1.5839 2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -2.4434 2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -3.4254 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -4.2889 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -4.4260 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -5.4258 2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -5.8534 3.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -5.1329 2.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -5.9970 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -1.5620 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 3.1757 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6478 2.9584 -0.9232 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 4.2073 -1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 5.0301 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 4.4833 0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 6.4814 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2840 6.6077 -0.4631 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 7.2005 -1.0755 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 6.9887 1.0385 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 10 1 0 12 16 1 0 13 12 2 0 13 14 1 0 14 15 2 0 16 15 1 0 17 14 1 0 18 6 1 0 19 4 1 0 19 23 1 0 20 19 2 0 21 20 1 0 21 22 1 0 22 24 1 0 22 23 2 0 24 27 1 0 25 24 1 0 26 24 1 0 M END
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CN1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.7946 -1.3124 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -1.9125 -1.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -1.1155 -0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6963 -2.1293 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -3.0088 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -2.4107 -2.5767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5706 -1.2713 -3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -0.1059 -2.9320 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8946 0.1700 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -0.4456 -2.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 0.6641 -2.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0233 0.1510 -2.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -1.1323 -2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 -1.5735 -2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5970 -0.7392 -1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 0.5410 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 0.9798 -1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 1.4013 -4.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 0.6918 -5.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 1.3548 -6.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 2.7477 -6.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 3.4794 -5.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 2.7972 -4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 3.5931 -8.2775 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 5 4 1 0 6 5 1 1 6 2 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 3 1 0 11 10 1 6 8 10 1 1 11 12 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 11 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 22 1 0 22 23 2 0 23 18 1 0 24 21 1 0 M END
1,687
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1,264
Brc1c(Br)c(Br)c2n[nH]nc2c1Br
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.1261 0.7167 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 1.4362 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 0.7066 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 1.1372 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -0.0040 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -1.1459 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -0.7169 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.4479 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -0.7299 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.6714 -0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -3.3414 -0.0027 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 3.3298 -0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 1.6563 0.0058 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 1 2 0 3 2 1 0 4 3 2 0 5 6 1 0 5 4 1 0 6 7 2 0 7 8 1 0 7 3 1 0 8 9 2 0 9 1 1 0 10 9 1 0 11 8 1 0 12 2 1 0 M END
1,694
2.263238
0.001222
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OC[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)C2C=NNN21
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.7706 -1.1567 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.0736 -0.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 0.8781 -0.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 0.4519 -0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -0.8481 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -1.6294 0.4871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0544 -0.9558 -0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0911 0.5499 0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8805 1.3490 -0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0551 1.9378 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 2.6724 -1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 1.1480 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -1.5622 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -1.5948 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 4 5 1 0 5 1 1 0 5 6 1 0 6 14 1 1 7 8 1 0 7 13 1 1 7 6 1 0 9 4 1 0 9 8 1 0 9 10 1 6 11 10 1 0 8 12 1 6 M END
1,696
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RDKit 3D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8668 0.5588 2.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -0.3113 3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -0.5936 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.0175 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 0.8557 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 1.1465 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -0.2345 0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -1.4672 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -1.4177 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -2.6026 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -3.8098 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -3.8575 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -2.7030 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 -5.2857 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -5.7578 0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -6.0154 -0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -5.2039 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -5.5992 -1.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 -0.1364 -0.6035 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 0.1809 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 -0.3784 -2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.0080 -3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2899 0.9648 -3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1053 1.5354 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 1.1429 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 8 13 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 14 1 0 12 13 2 0 14 15 2 0 16 14 1 0 17 11 1 0 17 16 1 0 18 17 2 0 19 9 1 0 20 25 1 0 20 19 1 0 21 20 2 0 22 23 2 0 22 21 1 0 23 24 1 0 24 25 2 0 M END
1,697
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O=C(O)CCC(=O)CCC(=O)CCC(=O)O
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 0.9187 0.2313 1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 0.6168 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 0.8134 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 0.5759 1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 1.3191 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 1.0830 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 2.0969 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 2.8446 -0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 2.1044 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -0.0781 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 -0.1129 0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 -0.3345 2.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -0.8091 2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -0.9582 3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 -1.9658 4.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 0.2062 4.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 5 6 1 0 5 3 1 0 6 7 1 0 7 9 1 0 8 7 2 0 10 1 1 0 10 12 1 0 11 10 2 0 13 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END
1,698
3.642936
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CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CN)OC(C(=O)O)=C[C@@H]1N
RDKit 3D 20 20 0 0 1 0 0 0 0 0999 V2000 0.7139 1.2602 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 0.6028 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 0.2383 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.4387 -0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.2617 -0.8423 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2026 0.7226 -1.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9937 1.3254 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 0.8055 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 -0.3263 1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -1.1517 0.2364 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8938 -2.0689 -0.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4660 -3.0414 0.7692 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4119 -3.9295 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 -5.0899 2.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 -3.8755 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -2.8083 -1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7687 1.4036 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 2.4087 1.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6615 0.7214 3.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 1.7804 -2.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 2 0 5 4 1 1 5 10 1 0 6 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 17 1 0 10 9 1 1 11 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 6 11 16 1 6 17 19 1 0 18 17 2 0 6 20 1 1 M END
1,699
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1,271
Nc1ccccc1SCCCCP(=O)(O)O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1141 0.1901 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 0.1212 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 0.9630 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 1.8675 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 1.9281 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 1.0779 -1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 2.8505 -2.9325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 2.9027 -1.1919 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 4.5363 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 5.6511 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 5.4897 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 5.3345 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 6.7809 2.3889 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 8.1416 1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 6.4735 2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 6.5051 3.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 4 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 16 1 0 14 13 2 0 15 13 1 0 M END
1,702
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O=P(O)(O)/C=C/CCSc1ccccc1O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5001 0.4895 2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 1.7572 3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 2.8787 2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 2.7480 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 1.4634 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 0.3377 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 1.2731 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 4.1738 1.0212 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 4.5856 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 5.6668 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 6.9907 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 7.6900 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 9.2583 0.3362 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 9.6871 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 9.1734 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 10.2140 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 13 1 0 M END
1,705
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1,275
NC1=NC([C]2CCC(N)CC2)=C[N]1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.7672 1.2845 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 1.2677 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -0.0059 -0.2874 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4900 -0.0400 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 1.0888 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 0.6641 -2.3343 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.1164 -0.7473 -2.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -1.2062 -1.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -1.5113 -2.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -1.2694 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -1.2409 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 0.0261 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.0517 1.8053 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 12 1 0 3 4 1 0 3 10 1 0 3 2 1 0 5 4 2 0 6 7 1 0 6 5 1 0 7 8 2 0 8 4 1 0 9 7 1 0 11 10 1 0 11 12 1 0 12 13 1 0 M RAD 2 3 2 6 2 M END
1,706
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1.137718
0.918429
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3.858574
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1,278
C[Si](C)(C)c1ccc(B(O)O)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.1720 -0.1277 0.1636 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 0.9811 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.6742 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 1.6539 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 2.9965 2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 3.3044 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 2.3216 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 4.3245 3.2892 Si 0 0 0 0 0 4 0 0 0 0 0 0 -1.4677 4.4090 5.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 6.0062 2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 3.8785 3.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -0.0689 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -1.2125 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 8 1 0 6 5 2 0 7 6 1 0 8 9 1 0 10 8 1 0 11 8 1 0 12 1 1 0 13 1 1 0 M END
1,710
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2.45452
1.708617
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5.978341
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CC1(C)CC[C@@H](c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
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1,714
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1,718
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RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 0.9530 2.6581 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 2.4235 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 1.1068 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 0.8246 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -0.5008 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 -1.5590 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -1.3268 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 0.0103 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 0.2804 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 1.5809 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 -0.8402 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.6913 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -2.1127 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -2.4640 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -3.6415 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 1.8617 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 4 16 1 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 10 2 0 9 8 1 0 10 1 1 0 11 13 1 0 11 9 1 0 12 11 2 0 13 14 1 0 14 15 2 0 14 7 1 0 M END
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1,722
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.0166 0.0511 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -1.3099 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 -1.3023 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 -2.8639 1.1003 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -2.9196 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -3.9223 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -3.2071 2.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 0.0732 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 1.4163 -0.3827 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 7 1 0 6 4 1 0 8 1 1 0 9 8 1 0 M END
1,726
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7.491294
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RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7725 1.1537 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 1.1656 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 0.0697 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -1.1026 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -1.2392 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -0.0822 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -0.1579 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 6 7 1 0 M END
1,727
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RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4053 -0.0911 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 1.1491 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.2335 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.0744 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -1.1734 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -1.2538 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -2.4487 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 0.0949 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 2.8063 -0.0597 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 8 4 1 0 9 3 1 0 M END
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RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9457 -0.0009 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 0.0338 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 1.2186 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 1.1962 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -0.0172 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -1.2114 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -1.1748 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -2.4416 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 2.8001 -0.0533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 9 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 6 1 0 M END
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RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.8284 -0.1036 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -0.0148 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 1.1956 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 1.2073 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 2.3876 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6102 2.3000 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 1.0431 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -0.1170 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -0.0566 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -1.2194 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.2126 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 2.4408 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 3.4631 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 12 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 2 1 0 12 13 3 0 M END
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C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
RDKit 3D 22 23 0 0 1 0 0 0 0 0999 V2000 2.0616 0.6153 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 1.9691 -0.6331 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9643 1.9031 0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1788 1.3890 -0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3279 2.1405 -1.8609 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0192 2.1594 -2.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0106 2.7348 -1.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 2.9308 -3.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 3.5046 -1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 1.4822 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 1.0429 1.4346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 1.5152 2.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6046 0.3895 3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 0.5519 4.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 1.9012 5.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4645 3.0666 4.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3305 2.8009 3.2069 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6972 2.6225 3.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 3.2615 4.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 2.1411 6.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -0.5828 5.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -0.4884 6.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 11 1 1 4 10 1 1 4 3 1 0 5 9 1 1 5 4 1 0 6 5 1 0 6 7 1 0 7 2 1 0 6 8 1 6 12 11 1 6 12 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 20 1 1 16 15 1 0 17 18 1 1 17 16 1 0 16 19 1 6 21 22 1 0 M END
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0.09524
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[O]C(=O)[C@@H](O)[C@@H](O)C[C@H](O)C([O])=O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.2021 0.1592 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 1.4124 0.4124 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8065 2.6686 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0433 3.9455 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 3.8627 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 4.9568 0.2713 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1981 2.9540 -0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.1802 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -1.0892 0.8254 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6632 -2.3643 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -2.9031 0.9861 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3187 -2.7293 -0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -0.9098 2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 3 7 1 1 3 4 1 0 3 2 1 0 4 5 2 0 4 6 1 0 2 8 1 6 9 13 1 1 10 9 1 0 10 11 1 0 12 10 2 0 M RAD 2 6 2 11 2 M END
1,736
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2.768862
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RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.0505 -1.3503 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -1.3650 -0.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3404 -2.7391 -1.4122 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4672 -3.7822 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -4.1928 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -4.1985 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -2.5297 -2.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -0.8561 -0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 0.0589 1.2601 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9346 1.0284 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 0.7143 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 2.2591 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 0.6288 1.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 8 1 1 2 1 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 3 7 1 6 9 13 1 6 10 9 1 0 11 10 2 0 12 10 1 0 M END
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COc1cc(CC(=O)O)ccc1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.1288 0.8824 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 0.8453 -1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -0.3751 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2878 -3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -1.4511 -3.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.6973 -3.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -2.7968 -2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -1.6138 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -4.1399 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -4.5723 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -5.3297 -1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -4.0872 -3.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 0.9273 -3.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 10 9 1 0 10 11 2 0 12 10 1 0 13 4 1 0 M END
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2.107235
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1.28418
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[O]C(=O)/C=C(/C([O])=O)[C@H](O)C([O])=O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.0522 0.1171 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -1.0153 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -2.3434 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7884 -2.5875 -2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -1.6961 -3.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 -3.7192 -2.8554 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2750 -2.6239 -0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.9923 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 0.0902 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -2.0646 0.3791 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5164 0.5472 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 1.7345 0.3543 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4555 -0.2521 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 1 2 0 2 8 1 0 3 7 1 6 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 8 10 1 0 9 8 2 0 11 12 1 0 13 11 2 0 M RAD 3 6 2 10 2 12 2 M END
1,740
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1,741
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4.993618
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C[C@]12CC[C@H]3c4ccc(O)c(O)c4CC[C@H]3[C@H]1CC[C@@H]2O
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1,743
1.552132
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0.282998
5.782419
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OCc1cnc[nH]1
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1,745
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CO[C@@]1(C(=O)O)C[C@H](OC(C)=O)[C@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1
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1,755
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RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 4.1849 -5.2263 5.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -4.2265 6.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -2.8299 5.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 -2.0489 5.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 -0.6268 4.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 0.1603 4.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 1.5926 4.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 2.4012 3.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5128 2.5761 5.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1556 2.7119 6.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 2.8819 7.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 3.7054 8.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5798 4.3716 9.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 5.2004 10.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7108 5.9049 9.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 6.4712 8.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 7.1344 7.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 7.7555 6.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 6.8207 5.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 5.5410 5.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 5.4018 4.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 4.5356 6.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 1 0 9 10 3 0 10 11 1 0 11 12 1 0 12 13 3 0 13 14 1 0 15 14 1 0 16 15 3 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 22 1 0 21 20 2 0 M END
1,781
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1,334
CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 4.1838 -0.3214 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 0.1923 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -0.8446 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 1.5110 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 2.7615 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 3.6454 1.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 2.8805 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 1.6060 1.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 3.4295 3.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 2.4169 3.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 2.0729 4.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 2.6463 5.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 1.0428 5.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 5.0883 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 5.4988 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 4.8963 3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 5.3679 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 6.3717 3.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 6.9405 2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 6.5448 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 3.2791 -0.8098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 3.1962 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 3.7420 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 3.6784 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 3.0944 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 2.5630 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 2.5985 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 1.8163 3.1960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 4.3611 -1.2627 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 8 1 0 5 4 2 0 5 6 1 0 6 14 1 0 6 7 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 21 22 1 0 21 5 1 0 22 27 2 0 23 24 2 0 23 22 1 0 24 25 1 0 25 26 2 0 26 28 1 0 27 26 1 0 29 24 1 0 M END
1,783
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1,339
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5080 -2.9290 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 -3.2559 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -2.3162 1.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -2.9451 2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 -4.2504 1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -4.5106 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 -5.0847 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -4.6424 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 -5.5186 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 -5.0764 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 -5.9955 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6001 -7.3350 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5626 -7.6382 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 -8.9388 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0808 -9.3579 -3.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -8.4841 -4.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 -7.1906 -3.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9298 -6.7717 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3928 -8.9057 -5.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 -8.1888 -6.4835 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4829 -9.0125 -7.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 -10.3851 -7.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 -10.1841 -5.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 -10.0488 -0.4415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 7 1 0 5 4 1 0 6 2 1 0 6 5 2 0 8 9 1 0 8 7 1 0 10 11 1 0 10 9 1 0 12 11 1 0 13 12 1 0 14 13 2 0 14 24 1 0 15 14 1 0 16 17 1 0 16 15 2 0 17 18 2 0 18 13 1 0 19 16 1 0 20 19 2 0 21 22 1 0 21 20 1 0 22 23 1 0 23 19 1 0 M END
1,788
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O=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c(CCCCCP(=O)(O)O)c(=O)[nH]1
RDKit 3D 27 27 0 0 1 0 0 0 0 0999 V2000 -1.4513 -7.4254 -6.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -6.6355 -4.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 -5.2753 -4.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -5.3276 -3.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -5.1327 -2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -5.0625 -1.9082 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 -5.2201 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 -5.2181 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 -5.3838 -3.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -5.4695 -4.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0948 -5.6187 -5.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -4.9652 -1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -5.2505 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -5.6846 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4417 -7.0759 0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0146 -8.2120 -0.7641 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3329 -9.4990 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -9.8599 0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -8.4333 -1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -7.2190 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -5.6298 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 -8.7522 -6.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -9.6041 -7.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -9.0412 -9.2031 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -9.9600 -10.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -7.5867 -9.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -8.6870 -9.0806 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 2 0 5 6 1 0 5 12 1 0 7 8 2 0 7 6 1 0 9 7 1 0 10 9 1 0 10 4 1 0 11 10 2 0 13 12 1 0 13 14 1 0 14 15 1 0 15 20 1 1 16 17 1 0 16 15 1 0 17 18 1 0 16 19 1 6 14 21 1 6 22 1 1 0 23 22 1 0 24 27 1 0 24 23 1 0 25 24 2 0 26 24 1 0 M END
1,789
3.912891
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1,341
Cc1cc(CCCCCCCOc2ccc(C3=N[C@H](C)CO3)cc2)on1
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 0.6896 1.4584 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 2.2612 1.0395 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3371 3.8002 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 4.3215 1.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 3.2340 2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 2.0755 2.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 3.5299 3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 2.4861 4.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 2.7388 4.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 4.0597 5.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 5.1110 4.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 4.8484 3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 4.4277 6.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 3.4231 6.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4941 4.1483 7.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3203 3.2048 8.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2526 3.9678 9.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1055 3.0578 10.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 3.8390 11.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8877 2.9142 12.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7892 3.6548 13.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1267 3.9151 13.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3220 4.7057 14.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1900 4.9055 15.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2109 4.2386 14.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5962 5.2825 15.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 6 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 13 1 0 11 10 1 0 12 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 26 1 0 23 24 2 0 25 24 1 0 M END
1,790
1.92381
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1,342
Cc1cc(CCCCCCCOc2ccc(C3=N[C@H](C)CO3)cc2Cl)on1
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 7.2546 0.8266 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9864 1.9003 -0.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4461 1.5181 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 1.6811 1.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2221 2.0061 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 2.1448 0.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0132 2.1657 3.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 1.9621 4.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 2.1146 5.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5763 2.4713 6.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 2.6736 5.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 2.5221 3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4551 2.5939 7.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 2.9503 8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 2.9609 9.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 1.5872 10.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 1.6140 11.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0995 0.2326 12.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1650 0.2016 13.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3811 0.9509 14.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 0.9190 15.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4269 1.8841 16.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4914 1.1606 18.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 -0.1376 17.8376 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -0.2967 16.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 1.6977 19.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1684 1.8517 6.7194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 27 1 0 10 13 1 0 11 10 1 0 12 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 25 1 0 21 22 2 0 22 23 1 0 23 26 1 0 24 23 2 0 25 24 1 0 M END
1,791
-1.974755
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-5.97562
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1,344
NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.5938 -5.4510 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -4.8533 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -3.5497 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -3.6114 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -3.5898 0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -4.8543 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -5.9187 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -2.3679 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.3069 0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.0807 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 0.1119 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 -0.9417 -0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 -2.1168 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 -3.3286 0.1535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 1.4253 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 2.4214 -0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 1.4271 -1.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1067 2.5490 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 3.7663 -1.8573 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4314 2.4900 -2.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 0.9420 0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 9 2 0 8 5 1 0 10 21 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 14 1 0 13 8 1 0 15 16 2 0 15 11 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 18 1 0 M END
1,794
-0.906377
1.529265
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1,345
CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C
RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 4.4104 2.8752 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 2.7574 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 2.4137 0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 3.1081 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 2.4145 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 3.0269 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 4.4211 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 5.1179 -0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 4.5314 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 5.6287 0.0577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 5.1220 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 4.4697 -0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 6.4560 -0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 7.1726 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 6.7567 -1.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 8.4750 -1.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 2.2588 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 1.0546 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 0.9962 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -0.0616 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 18 1 0 4 5 2 0 4 3 1 0 6 5 1 0 6 17 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 9 10 1 0 11 12 2 0 11 7 1 0 13 11 1 0 14 15 1 0 14 13 2 0 16 14 1 0 18 19 1 0 20 18 1 0 M END
1,795
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CCCN(CCc1ccccc1)C(=O)[C@H]1OC(C(=O)O)=C[C@H](N)[C@@H]1NC(C)=O
RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 0.4882 1.5486 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 1.2917 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 -0.0874 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -0.4046 0.8001 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 0.0957 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 1.3734 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 1.7328 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 2.6541 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4296 2.9375 -2.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6684 2.2992 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 1.3794 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.1004 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -1.1068 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -1.2444 2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 -1.7403 2.8430 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9427 -2.3145 4.1142 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8197 -3.5564 3.7815 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0266 -4.4753 2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -4.0505 2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -2.7521 2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -4.9588 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -6.1373 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -4.3573 0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -4.2845 4.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.6652 5.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -1.8306 6.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -0.7651 6.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -2.3401 6.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 13 1 0 5 6 1 0 5 4 1 0 7 12 1 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 14 2 0 15 13 1 6 15 16 1 0 16 25 1 1 17 16 1 0 17 24 1 1 18 17 1 0 19 18 2 0 20 19 1 0 20 15 1 0 21 19 1 0 22 21 2 0 23 21 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END
1,799
-2.509156
4.228519
0.159861
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5.357922
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1,350
NC(=O)c1cnn(-c2ccccc2)c1N
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5132 -0.0097 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -0.9200 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -0.7693 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 0.2995 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 1.2007 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 1.0463 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 0.4393 -0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 1.5808 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 1.1821 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -0.2361 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -0.6951 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 1.9983 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 1.5492 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 3.3620 -0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 2.8580 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 1 0 8 15 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 7 1 0 12 9 1 0 12 13 2 0 14 12 1 0 M END
1,802
-4.363684
3.441269
-0.018583
-6.010995
-0.745592
5.265403
-18,539.455703
1,352
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)sc(Br)c12
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 5.4749 -0.8712 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9872 -2.0715 1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -3.2480 1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -3.9539 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -3.7026 1.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -5.0946 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -4.7899 -1.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -5.6501 -2.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -6.8907 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -7.6089 -3.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -7.2371 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -8.4688 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -8.5954 0.6707 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -6.9884 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -6.3788 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -6.4626 2.9021 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 -9.4350 -1.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -5.1274 -3.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -3.7637 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.2373 -4.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2927 -4.0478 -5.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 -5.4128 -5.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 -5.9560 -4.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1263 -3.4748 -6.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 5 2 0 6 15 1 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 16 1 0 15 14 2 0 17 12 1 0 18 8 1 0 19 18 2 0 20 19 1 0 21 22 1 0 21 20 2 0 22 23 2 0 23 18 1 0 24 21 1 0 M END
1,804
1.672083
-1.023517
-0.475567
-5.480373
-1.83949
3.640883
-108,304.563273
1,353
Nc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -0.2901 0.1981 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 0.4755 0.3542 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 0.7017 1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 0.6520 2.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 0.3293 2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 0.2115 2.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 0.0996 0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 -0.1195 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5353 -1.3107 0.7709 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8465 -0.6439 1.3005 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5702 0.8734 1.2339 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4980 1.0415 0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 1.7301 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 1.4108 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -1.0589 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -2.1197 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 1.0068 2.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 7 1 0 2 3 1 0 3 17 1 0 3 4 2 0 5 4 1 0 5 6 2 0 7 5 1 0 8 12 1 0 8 9 1 0 8 7 1 1 9 10 1 0 9 16 1 1 11 10 1 0 12 11 1 0 11 13 1 6 14 13 1 0 10 15 1 6 M END
1,805
4.582927
2.783698
-2.169302
-6.625972
-1.393223
5.232749
-24,685.848984
1,354
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1Br
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 -0.1527 -2.0465 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -0.6620 1.7457 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4833 0.1029 0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6458 -0.8907 -0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 -2.2044 -0.0877 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2258 -3.0303 -1.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 -2.5850 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2755 -2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -4.5422 -2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -5.2533 -3.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -4.8875 -2.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -4.2145 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -4.6242 -1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -2.6405 -3.1160 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 1.0458 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 0.3194 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 1.0725 -0.4104 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 1.9860 -1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2445 -0.1891 -0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 1.7645 0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -0.6918 2.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 21 1 6 3 2 1 0 4 5 1 0 4 3 1 0 5 1 1 0 5 6 1 6 7 6 1 0 8 7 2 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 1 0 12 13 2 0 12 6 1 0 14 8 1 0 15 16 1 0 3 15 1 6 17 16 1 0 17 20 1 0 18 17 2 0 19 17 1 0 M END
1,806
0.999338
-0.210835
4.131692
-6.876317
-1.657173
5.219144
-108,214.203458
1,356
NCCc1c[nH]c2ccc(C(N)=O)cc12
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 2.1209 0.7354 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 1.4646 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 0.7519 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -0.6710 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -1.3799 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -0.6802 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -1.3598 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -0.7740 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.7013 -0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -1.0670 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 0.0969 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 1.1914 -0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 -2.4702 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 -3.1255 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -4.5237 1.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 13 1 0 10 4 1 0 11 12 1 0 11 10 2 0 12 3 1 0 13 14 1 0 15 14 1 0 M END
1,809
-5.255686
0.419169
-0.775205
-5.578334
-0.614977
4.963357
-18,136.197385
1,357
Nc1ccn([C@@H]2O[C@@H](CCl)[C@@H](O)[C@@H]2O)c(=O)n1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.9502 -0.1671 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -1.3254 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 -1.5551 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -0.5793 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.8618 -0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 0.5926 -1.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 0.7952 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 1.9778 -2.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -2.7527 0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3512 -3.6330 -0.7252 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7068 -5.0352 -0.6674 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7809 -4.6750 -0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7681 -3.6028 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -5.7807 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -5.2667 -0.0937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -5.7978 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -3.2667 -2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 9 3 1 6 4 5 2 0 4 3 1 0 6 4 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 13 1 0 10 11 1 0 10 9 1 0 11 12 1 0 11 16 1 1 12 14 1 1 12 13 1 0 14 15 1 0 10 17 1 6 M END
1,810
3.820946
1.909464
0.271282
-6.402839
-0.963283
5.439556
-34,708.655286
1,358
[O]C(=O)C(=O)C[C@H](O)[C@H](O)C([O])=O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 0.7319 0.1470 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 1.2354 -0.9443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0875 0.0484 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 1.3214 -2.2815 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5441 1.0720 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 2.4480 -3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 0.9391 -1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -0.8922 1.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 1.5441 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 1.9101 2.8604 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7450 0.8708 2.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.4682 -3.4332 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2604 3.2296 -3.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 3 8 2 0 3 5 1 0 4 9 1 1 4 2 1 0 5 11 2 0 5 10 1 0 6 4 1 0 2 7 1 6 12 6 1 0 13 6 2 0 M RAD 2 10 2 12 2 M END
1,811
1.001149
-1.973389
-4.423745
2.329295
7.28993
4.960635
-20,648.768439
1,359
CC1(C)C=Cc2c(O)ccc([C@@H]3COc4cc(O)ccc4C3=O)c2O1
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 1.1786 -0.2628 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 0.0066 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 1.3294 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 1.4662 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 0.3255 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 0.4181 3.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -0.7347 4.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -1.9827 3.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -2.1279 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -0.9567 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 -1.0890 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -3.4790 2.0247 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6242 -4.0281 2.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -5.2637 2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -6.2287 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 -5.9336 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -4.5426 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -4.2603 1.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -6.9948 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 -8.3004 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -8.5682 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -7.5395 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -9.8302 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 1.6204 3.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -0.0659 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 24 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 5 2 0 10 9 1 0 11 10 1 0 12 9 1 1 12 13 1 0 14 13 1 0 15 14 1 0 16 17 1 0 16 15 2 0 17 12 1 0 18 17 2 0 19 16 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 15 1 0 23 21 1 0 25 2 1 0 M END
1,812
-1.294871
0.591304
-1.650495
-5.679016
-1.183695
4.495321
-31,267.755448