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
2,897
CCN(CC)CCNC(=O)COc1ccc(OC)cc1
RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 5.3799 1.4388 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8947 -0.0036 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -0.6500 -0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -1.7502 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -1.2630 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.0732 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -0.9960 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -1.4743 2.7082 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 -2.7405 3.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -3.5978 3.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1899 -3.0755 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9620 -1.9451 4.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6763 -1.3403 5.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -1.5700 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -0.8950 7.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2782 0.0180 7.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.2503 7.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6272 -0.4309 5.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9876 0.6259 9.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 1.5588 9.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 19 1 0 17 16 2 0 18 17 1 0 19 20 1 0 M END
4,045
2.1706
2.823018
-0.086346
-5.537517
-0.163268
5.374249
-25,067.280371
2,898
O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 4.0120 -2.1480 -2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -0.9384 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -0.0109 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 -0.7470 -0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -1.9036 -1.2687 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1469 -2.8652 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -2.5408 -0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7062 -3.8258 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -5.0356 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -6.2254 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -6.2796 -0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -5.1062 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -3.8319 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 -2.6548 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 -2.7320 -2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 -3.9870 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -5.1524 -2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -6.4864 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -7.1799 -1.2812 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 -6.3161 -3.0834 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -7.2598 -3.1541 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 -7.5757 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -7.4379 0.8112 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -8.2433 0.9039 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -8.3486 -0.9511 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -2.7880 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 7 1 0 5 6 1 1 7 26 1 1 8 7 1 0 8 9 2 0 10 9 1 0 10 22 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 17 1 0 18 19 1 0 20 18 1 0 21 18 1 0 22 23 1 0 22 24 1 0 25 22 1 0 M END
4,046
1.634665
8.145919
-1.671843
-6.783798
-2.149699
4.634099
-39,217.927565
2,899
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 -0.7467 0.8746 -3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 1.4368 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 2.0157 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 2.6454 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3793 1.6940 0.7405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2906 2.4702 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 2.9623 2.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 3.8624 2.5758 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5882 3.1823 1.4712 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4718 2.1422 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 2.5553 3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 3.9090 3.7827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0576 4.1635 5.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 3.2231 5.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 5.5860 5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 4.9979 3.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 5.2669 4.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 4.7350 5.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 6.3196 3.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 5.2549 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 0.9431 -0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4690 1.4409 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 1.9017 -2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 2.2303 -2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 2.5973 -3.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 2.1837 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 1.0008 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.5613 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 22 1 0 2 3 2 0 4 3 1 6 4 5 1 0 4 9 1 0 5 6 1 6 6 7 1 0 8 20 1 6 8 7 1 0 8 12 1 0 9 10 1 1 9 8 1 0 10 11 1 0 11 12 1 0 12 16 1 6 12 13 1 0 13 15 1 0 13 14 2 0 16 17 1 0 17 18 2 0 19 17 1 0 21 28 1 1 21 5 1 0 22 21 1 0 23 24 1 0 23 22 2 0 24 26 1 0 25 24 2 0 26 27 1 0 27 21 1 0 M END
4,048
-2.949266
1.033358
0.181072
-6.258619
-1.453088
4.805531
-33,598.201831
2,902
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
RDKit 3D 19 19 0 0 1 0 0 0 0 0999 V2000 -1.4093 0.7203 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 0.5867 -2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 -0.2670 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 -0.9690 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 -0.8182 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 0.0261 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 0.1996 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 1.3109 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7906 0.9717 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 1.6476 2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -0.1680 1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 2.6032 -0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -0.4166 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 0.2841 -2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 1.7508 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 1.9292 -0.5959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 -1.3269 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 -2.7722 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -3.8943 0.2027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 11 1 0 9 10 2 0 8 12 1 6 13 3 1 0 13 17 1 0 14 15 1 0 14 13 1 0 15 16 1 0 18 17 1 0 18 19 1 0 M END
4,053
-2.136236
-0.397683
-4.94042
-5.526632
-0.361911
5.164721
-45,893.787267
2,904
CC1=CC(=O)c2ccccc2C1=O
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.9697 -0.1032 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -0.1074 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -1.2318 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -1.2346 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -2.2918 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 0.0878 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 0.1459 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4244 1.3818 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 2.5645 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 2.5131 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 1.2763 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 1.2329 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 2.2573 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 6 2 0 11 10 1 0 12 2 1 0 12 11 1 0 13 12 2 0 M END
4,055
0.452166
0.970985
0.005165
-7.047749
-3.031348
4.0164
-15,631.263042
2,905
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -1.9136 -11.2927 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -11.3016 3.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -10.3813 4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -10.4759 5.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -9.6659 6.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 -11.5775 5.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -11.6724 7.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -12.7056 7.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 -13.6499 6.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -13.5608 5.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 -12.5239 4.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -12.4290 3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -13.2569 2.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -9.1865 4.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -8.0306 3.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -6.8380 3.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -6.4280 5.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -5.7511 3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -6.0244 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -4.8280 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 -4.7163 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 -5.8299 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5808 -3.3998 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5717 -3.4262 -1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 -2.1203 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3326 -1.2388 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -1.4187 -3.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 0.0387 -3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 1.3484 -3.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 1.4963 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 1.8296 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 2.1285 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 1.9428 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 1 0 2 3 2 0 3 4 1 0 4 6 1 0 4 5 2 0 6 7 2 0 7 8 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 2 0 14 3 1 0 15 16 2 0 15 14 1 0 16 17 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 21 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 26 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 33 1 0 32 31 1 0 M END
4,056
-0.422814
0.366707
0.396327
-5.948409
-2.906176
3.042233
-36,893.125614
2,906
CCOC(=O)C1(c2ccccc2)CCN(C)CC1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.0921 0.7455 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 1.3655 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.5814 1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 -0.4320 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -0.7246 1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.1126 2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -2.5265 3.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 -3.4977 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 -3.6139 1.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7695 -2.2902 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -1.2817 2.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7254 -4.4237 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 -0.2164 4.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 0.0304 4.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 0.8182 5.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 1.3819 6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 1.1533 6.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 0.3654 4.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 6 13 1 0 8 7 1 0 9 8 1 0 9 12 1 0 10 9 1 0 10 11 1 0 11 6 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 17 2 0 M END
4,058
1.132149
1.261091
0.589463
-5.398739
-0.225854
5.172884
-21,481.950959
2,907
Cc1ccccc1OC[C@H](O)CO
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 4.3625 4.9978 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 4.5106 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 5.3685 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 4.9129 -2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7079 3.5681 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3032 2.6807 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 3.1506 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 2.3581 0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 0.9770 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 0.3493 1.9911 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3235 0.4082 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -0.3394 3.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -1.0019 1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 13 1 6 10 11 1 0 11 12 1 0 M END
4,059
-2.222
-0.160297
-0.02575
-5.798746
0.187759
5.986505
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2,908
CC[C@]1(c2ccccc2)NC(=O)N(C)C1=O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.7799 -1.1984 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 0.2811 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 1.1654 0.9813 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5275 2.6392 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 3.0962 -0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 3.3313 1.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 2.4943 2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 2.8312 3.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 1.2582 2.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 4.7443 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 0.7338 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 0.7225 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 0.3193 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 -0.0822 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 -0.0657 2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 0.3433 2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 6 3 11 1 0 3 9 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 9 7 1 0 10 6 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 M END
4,060
0.515065
-2.12826
-0.45518
-6.713049
-0.503411
6.209638
-19,747.521768
2,911
CCCC(C)(COC(N)=O)COC(N)=O
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 0.5490 -1.0001 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -0.3079 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 -0.6913 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -0.0578 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 1.4832 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -0.4657 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -1.8965 0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 -2.5226 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -1.9790 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -3.8693 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -0.5506 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -0.1508 -3.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.8285 -3.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 1.3884 -3.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 1.1192 -4.8317 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 6 1 0 5 4 1 0 6 7 1 0 8 10 1 0 8 7 1 0 9 8 2 0 11 4 1 0 12 11 1 0 13 14 2 0 13 12 1 0 15 13 1 0 M END
4,064
-3.0178
-2.436597
0.622295
-7.249113
1.376896
8.626009
-20,796.207594
2,912
CCCNC(C)(C)COC(=O)c1ccccc1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0836 3.0685 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 1.6485 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5936 1.3950 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 0.0180 -2.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -0.4591 -3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -1.7516 -2.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 0.5506 -3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -0.7912 -4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -1.3158 -5.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -0.5447 -6.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 0.5646 -6.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -1.2162 -7.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 -0.5098 -8.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -1.0888 -10.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -2.3776 -9.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -3.0857 -8.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -2.5091 -7.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 5 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 17 2 0 12 10 1 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 17 1 0 M END
4,065
-1.520664
-1.114955
0.509654
-5.959293
-1.172811
4.786483
-20,445.364673
2,914
NC(N)=NCCS
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9893 0.4548 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 0.9579 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 0.6285 -1.6195 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 1.1702 -0.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 0.7205 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -0.3387 -0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 1.3152 -2.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 2 0 5 6 1 0 7 5 1 0 M END
4,070
3.840303
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C[C@@H]1[C@@H]([C@H](C(=O)O)[C@@H](C)O)[N][C](C(=O)O)[C@@H]1S[C@@H]1CN[C@@H](C(=O)N(C)C)C1
RDKit 3D 27 28 0 0 1 0 0 0 0 0999 V2000 2.9953 0.9753 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 0.3575 0.6790 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1455 -0.9462 0.0776 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6609 -0.8576 -1.3329 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0673 0.2968 -1.7089 N 0 0 0 0 0 2 0 0 0 0 0 0 3.9292 1.2547 -0.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0977 2.2628 -0.5048 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4851 2.8750 -1.8949 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4659 4.0391 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 1.8958 -2.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 3.3969 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 3.9594 0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 3.7932 1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -2.0186 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -3.1572 -1.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -1.6910 -3.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -1.0563 -0.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -2.4524 1.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6259 -2.6861 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -3.8408 0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5616 -4.2940 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -3.8196 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -5.0323 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -5.0596 1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 -6.0481 -0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -6.1780 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -7.2442 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 14 1 0 4 3 1 0 5 4 1 0 6 5 1 6 6 7 1 0 6 2 1 0 7 11 1 1 8 9 1 1 8 7 1 0 10 8 1 0 11 13 1 0 12 11 2 0 14 15 2 0 16 14 1 0 3 17 1 6 18 17 1 6 19 18 1 0 20 23 1 1 20 19 1 0 21 20 1 0 21 22 1 0 22 18 1 0 23 24 2 0 25 27 1 0 25 23 1 0 26 25 1 0 M RAD 2 4 2 5 2 M END
4,074
1.903251
-0.456142
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3.717075
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Nc1ccc(O)c(C(=O)O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4114 -0.0860 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 1.1697 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 1.2950 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 0.1468 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.1067 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -1.2511 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 -2.5187 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 0.1404 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -0.8906 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 1.3246 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 2.5385 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 11 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 7 1 0 6 1 1 0 8 4 1 0 8 10 1 0 9 8 2 0 M END
4,075
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CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@H](C)[O])cc21
RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 1.5857 0.4122 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 0.1656 0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -1.0851 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -0.9935 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 0.1675 -2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 1.4737 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 1.3282 -0.1694 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7242 1.3107 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 1.2809 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9825 1.4365 0.7841 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5240 2.7411 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 3.8586 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 5.1444 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 5.3537 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4382 4.2574 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 2.9770 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9596 1.6666 1.4858 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1612 0.2912 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 0.2974 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1728 -0.8900 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 -2.0102 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3293 -2.0113 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9265 -0.8361 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 -3.5089 -0.7871 S 0 0 1 0 0 0 0 0 0 0 0 0 5.5817 -3.1877 -0.7622 O 0 0 0 0 0 1 0 0 0 0 0 0 7.5923 -3.4308 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 7 8 1 6 8 9 1 0 10 9 1 0 11 10 1 0 11 16 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 17 1 0 19 18 2 0 19 10 1 0 20 19 1 0 21 22 1 0 21 20 2 0 22 23 2 0 23 18 1 0 24 26 1 6 24 25 1 0 24 21 1 0 M RAD 1 25 2 M END
4,078
0.439356
0.835823
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4.174226
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C[C@@]12CCC(=O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 2.6918 -0.4129 2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -0.0358 1.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8367 1.0282 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 2.3753 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 2.9254 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 4.0930 2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 1.9139 3.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 0.5977 2.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3932 -0.4145 3.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 -1.5894 2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -2.2925 1.7507 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8158 -1.2590 0.7504 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0046 -1.9740 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -3.4929 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 -4.1890 0.9177 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4631 -3.4269 2.1689 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1527 -4.5154 3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -5.8522 2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 -5.6456 1.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6805 -6.7516 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 -5.6668 0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -4.2351 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 8 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 7 1 1 8 9 1 0 10 9 1 0 11 16 1 0 11 10 1 1 12 2 1 0 12 11 1 0 12 13 1 6 14 13 1 0 14 15 1 0 15 19 1 0 15 22 1 1 15 16 1 0 16 17 1 1 18 17 1 0 19 20 1 6 19 18 1 0 21 19 1 0 M END
4,079
-1.582099
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6.049091
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2,922
C=N[C@@H](C(=O)[N][C@@H]1[C@H]2SC(C)(C)[C@H]3C(=O)O[C@]1(O)N23)c1ccccc1
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 0.0884 -0.1037 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 0.1019 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.8727 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8714 -0.3046 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 1.1899 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1401 1.7747 -0.1786 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 1.2572 -1.0918 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6801 -0.2831 -1.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8360 -0.9873 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 1.5023 -0.8186 N 0 0 0 0 0 2 0 0 0 0 0 0 6.5638 2.7665 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 3.7693 -0.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 3.0504 -0.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3403 3.4507 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1452 2.6871 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3604 3.0846 3.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7730 4.2507 3.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 5.0126 2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7463 4.6190 1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9436 1.9325 -0.7495 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5087 1.9815 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -1.1304 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -1.6200 -2.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -0.7621 -2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.0294 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 25 1 0 3 4 1 0 3 2 1 6 4 8 1 0 4 5 1 0 5 6 1 6 6 2 1 0 7 10 1 1 7 5 1 0 8 9 1 1 8 7 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 17 1 0 19 18 2 0 13 20 1 1 21 20 2 0 22 3 1 0 23 22 2 0 24 22 1 0 24 8 1 0 M RAD 1 10 2 M END
4,083
-0.39554
0.033431
3.480155
-1.975547
2.647668
4.623214
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2,923
C=N[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1
RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 0.7747 2.3467 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.8207 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 0.3438 -1.4376 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7190 0.5122 -1.5834 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 0.1054 -0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4211 0.2618 1.0379 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 1.2550 -0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5194 1.5929 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 2.4612 -2.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 0.9276 -1.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 1.3862 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 2.0657 0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 0.9316 -1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7966 -0.3086 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9057 -1.5588 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3423 -2.6672 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6698 -2.5377 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5571 -1.2910 1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1229 -0.1826 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 0.6684 -2.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9683 1.2617 -3.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 0.9803 -2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 0.6213 -2.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 1.9089 -3.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 0.1146 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 25 1 0 2 6 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 1 7 5 1 0 8 4 1 0 8 7 1 0 9 8 2 0 7 10 1 6 10 11 1 0 11 12 2 0 13 11 1 0 13 14 1 0 14 19 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 18 2 0 13 20 1 6 21 20 2 0 3 22 1 6 23 22 2 0 24 22 1 0 M END
4,084
4.739327
-2.139111
0.165395
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5.518469
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2,926
C[C@H](N)[C@H](O)c1cccc(O)c1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.3205 1.5705 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 0.0521 -0.3371 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4217 -0.3937 0.8608 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8525 0.1409 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 0.6703 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 1.1452 1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 1.0934 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 0.5538 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 0.0793 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3359 1.6671 3.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -0.1081 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.6092 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 12 1 0 2 3 1 0 3 11 1 1 4 3 1 0 4 5 2 0 6 5 1 0 6 10 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 M END
4,087
0.027262
0.178607
0.619102
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CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)C=C(C)[C@@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 2.2956 -1.4667 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -0.4920 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -1.0239 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 -0.2600 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 -0.8126 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 1.2463 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.6684 0.5282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1658 1.0452 0.2323 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1522 1.5346 1.3477 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6578 1.2023 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.5637 2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 3.0510 2.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3325 3.3696 2.8619 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2406 3.0702 1.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6703 3.5675 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 3.1872 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 4.7748 3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 4.7727 4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 3.4528 3.9949 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1582 3.5913 3.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 3.5489 5.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 3.4216 6.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 3.6780 4.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 3.9274 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 1.4485 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 0 3 2 2 0 4 6 1 0 4 3 1 0 5 4 2 0 7 6 1 6 7 16 1 0 8 25 1 6 8 7 1 0 8 9 1 0 9 14 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 24 1 6 12 13 1 0 12 19 1 0 13 17 1 6 14 15 1 1 14 13 1 0 16 15 1 0 17 18 1 0 19 18 1 0 19 20 1 6 20 21 1 0 21 22 2 0 23 21 1 0 M END
4,088
-3.745272
1.9392
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5.015058
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2,929
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@H]21
RDKit 3D 30 34 0 0 1 0 0 0 0 0999 V2000 1.9323 -0.8123 -2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -0.6318 -1.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 0.3517 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 0.4205 0.5798 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5258 0.7069 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 -0.3003 -0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2117 -0.3089 -2.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7981 -1.2652 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -2.6366 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 -3.9169 -3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -4.8143 -1.9792 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -4.0997 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -4.4758 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -3.4504 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -2.0899 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -1.7117 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -2.7432 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -6.2560 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.4647 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 1.5355 2.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 0.7115 3.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -0.0342 3.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 0.8657 4.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 0.0411 6.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 -1.2346 6.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 -1.3398 6.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -2.5153 6.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 -3.6007 6.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -3.5047 5.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -2.3300 5.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 19 1 1 5 4 1 0 6 16 1 0 6 5 1 1 7 2 1 0 7 6 1 0 8 9 1 0 7 8 1 6 9 17 1 0 10 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 12 2 0 17 16 1 0 18 11 1 0 19 20 1 0 20 21 1 0 21 23 1 0 22 21 2 0 23 24 1 0 25 24 1 0 25 26 2 0 27 26 1 0 28 27 2 0 29 30 2 0 29 28 1 0 30 25 1 0 M END
4,090
1.691739
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4.868117
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2,930
[H]/N=C(/N=C(N)N)N(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.1966 -0.0025 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 -1.0987 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -2.4196 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -0.9877 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -2.0088 -1.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 0.3291 -1.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 0.6297 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -0.2321 -2.4048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 1.9743 -1.9137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -2.9026 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 10 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 7 1 0 M END
4,091
-0.106696
1.072512
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0.563276
6.040927
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2,931
C=C(C)C(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0741 -0.1106 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 0.0254 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.1701 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -1.2598 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -2.3422 -0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.1618 0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 M END
4,093
-0.209344
4.122067
0.548147
-7.439593
-1.240839
6.198754
-8,339.4675
2,932
CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 0.4532 -0.8078 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.0805 2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -1.4186 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -1.8867 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -1.2253 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 -1.6743 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 -0.7736 -1.1746 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1018 0.2199 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -1.6626 -2.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -2.2827 -2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -1.0469 -3.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 0.2453 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.6002 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2486 1.9368 2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 2.9561 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 2.6217 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 1.2819 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -2.1762 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -1.7540 3.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 -2.6261 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 -3.9534 4.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 -4.3934 3.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -3.5188 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 3 2 1 0 4 3 2 0 5 12 1 0 5 18 1 0 6 5 1 0 7 6 1 0 7 8 1 6 9 7 1 0 10 9 1 0 11 9 1 0 12 13 2 0 13 14 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 19 2 0 19 20 1 0 21 20 2 0 22 21 1 0 23 18 1 0 23 22 2 0 M END
4,095
0.610562
1.245641
2.420936
-5.287172
-0.819063
4.468109
-25,754.069852
2,933
CO[P@](N)(=O)SC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2410 -0.6299 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.1513 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.5173 1.4598 P 0 0 1 0 0 0 0 0 0 0 0 0 3.7771 -1.9108 1.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 0.5653 1.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -0.2257 3.2356 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -1.3286 4.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 5 1 1 3 6 1 0 4 3 2 0 6 7 1 0 M END
4,096
-0.226942
1.916339
-0.149136
-6.751145
0.424498
7.175642
-27,914.257161
2,934
CN(C)CCN(Cc1cccs1)c1ccccn1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.6592 -1.7352 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -1.3649 -0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.3377 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -0.1114 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -0.0382 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 1.2076 1.9731 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 1.2501 3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 1.9769 3.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 2.6183 1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 3.1999 2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 2.9988 3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 2.0891 4.4427 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 2.2864 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 3.5061 2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4278 4.5213 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2599 4.3346 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 3.1123 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 2.1137 0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 0 8 12 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 6 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 M END
4,098
-0.790195
0.805238
0.226257
-5.363364
-0.383681
4.979683
-30,132.275405
2,936
C1N2CN3CN1CN(C2)C3
RDKit 3D 10 12 0 0 1 0 0 0 0 0999 V2000 -0.7342 0.9797 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 0.7371 1.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.1697 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 0.4690 -1.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 0.7185 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 0.2724 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -1.1701 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -1.4781 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -0.7190 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 -0.9794 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 2 9 1 0 4 5 1 0 4 10 1 0 4 3 1 0 6 5 1 0 6 7 1 0 6 1 1 0 8 10 1 0 8 7 1 0 8 9 1 0 M END
4,101
0.00066
-0.002312
0.00121
-5.891265
1.980989
7.872254
-12,376.368259
2,937
COc1cccc(OC)c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C([O])=O
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 1.0883 1.4832 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 0.6770 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -0.5617 -1.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3406 -0.0520 -0.7744 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 0.9183 0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7435 1.7864 0.2936 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 1.5304 -0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5419 0.3648 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 -0.0699 -2.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 1.5422 0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 2.6869 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 3.8148 0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 2.4424 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7278 3.0276 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1070 2.8776 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 2.1462 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2759 1.5515 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8963 1.7008 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2180 1.1639 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8707 0.3202 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9061 3.7005 2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4725 4.3448 3.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 -1.3066 -2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -0.9631 -3.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 -2.0922 -2.5816 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3560 0.2300 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 26 1 0 2 6 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 6 7 5 1 0 7 10 1 1 8 4 1 0 8 7 1 0 9 8 2 0 10 11 1 0 11 13 1 0 12 11 2 0 13 14 2 0 14 15 1 0 14 21 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 19 1 0 21 22 1 0 3 23 1 6 24 23 2 0 25 23 1 0 M RAD 1 25 2 M END
4,102
14.679747
6.566749
10.450993
-1.40955
1.463973
2.873522
-44,036.509816
2,938
COc1cccc(OC)c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 0.7528 1.6089 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 0.1409 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -0.1291 -1.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7397 -0.3164 -1.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -1.1189 -0.7214 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8368 -0.9791 0.9600 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 -0.1935 -1.1284 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7486 0.5315 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 1.5328 -2.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9949 -0.7094 -1.7195 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -1.4716 -2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -1.6502 -3.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 -2.0236 -3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 -1.9093 -4.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7573 -2.4994 -5.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 -3.1982 -4.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 -3.3126 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -2.7167 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 -2.7654 -1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 -3.5422 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 -1.1831 -5.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -1.0405 -6.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 0.9142 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 0.9029 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 1.8020 -2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -0.2943 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 2 26 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 1 7 5 1 0 8 4 1 0 8 7 1 0 9 8 2 0 7 10 1 6 11 10 1 0 12 11 2 0 13 11 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 21 14 1 0 22 21 1 0 23 24 2 0 3 23 1 6 25 23 1 0 M END
4,103
8.38996
-3.53042
2.028256
-6.250455
-0.906139
5.344316
-44,051.662533
2,939
CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
RDKit 3D 28 28 0 0 1 0 0 0 0 0999 V2000 0.8099 1.4168 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 2.3096 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 3.4625 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 2.8810 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 1.8609 1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4803 1.1671 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 1.6582 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -0.0071 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -0.6631 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5184 -1.4364 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 -1.7072 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 -0.6422 -3.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -0.8641 -4.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1850 -2.1541 -5.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 -3.2195 -4.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -2.9971 -3.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -1.5695 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -1.6796 -1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -2.2525 -2.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 2.5224 1.9719 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 2.7618 3.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 2.4305 4.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 3.5188 3.7502 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9077 3.0910 5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 3.5834 6.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 3.1474 7.9857 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0380 4.2690 8.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 3.4088 2.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 4 1 6 5 20 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 10 1 1 9 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 9 1 0 17 18 2 0 19 17 1 0 20 21 1 0 21 23 1 0 21 22 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 28 1 6 M END
4,105
4.641677
0.618674
-4.269521
-5.717112
-0.745592
4.97152
-44,740.745047
2,940
CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 0.8024 1.7543 -2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 1.7747 -2.4374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 1.0145 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.5079 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -0.8936 -2.7573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -0.1503 -3.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 1.3747 -3.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -0.8673 -2.6661 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6746 -1.4273 -3.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -2.6378 -4.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -2.6445 -6.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -3.7051 -6.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -4.8175 -6.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -4.8452 -4.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -3.7702 -3.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 -4.0576 -2.2272 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 -2.9970 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 -1.6166 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -0.9165 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8511 -1.5305 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 -2.8952 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -3.6195 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 -0.5523 1.7985 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -1.2014 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 8 5 1 6 5 4 1 0 6 7 1 0 6 5 1 0 7 2 1 0 8 18 1 0 9 8 1 0 10 15 2 0 10 9 1 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 22 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 22 21 2 0 24 23 1 0 M END
4,106
1.111973
-0.280992
-1.445812
-4.808252
-0.854437
3.953814
-45,781.13938
2,941
COc1ccccc1OC[C@H](O)COC(N)=O
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.9852 -3.6296 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 -3.5438 1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 -3.6658 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -4.8541 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -4.9905 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -3.9235 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -2.7199 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -2.5752 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -1.4432 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -0.2757 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -0.0818 -1.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2534 -1.1461 -2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.0735 -3.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -1.6967 -3.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -2.3028 -2.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -1.5134 -4.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 1.1835 -2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 9 1 0 8 3 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 14 1 0 13 12 1 0 14 15 2 0 16 14 1 0 11 17 1 6 M END
4,107
0.6523
1.309421
-3.126196
-5.681737
0.204085
5.885823
-23,375.838325
2,943
CNC(=O)O[N][C](C)SC
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 3.0782 -2.2660 2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -1.0816 1.7728 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4617 -0.2704 1.3031 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1685 -0.6531 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.1917 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 1.1376 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -0.2425 1.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 0.3739 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -0.8039 1.3427 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 0.6817 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 5 4 1 0 5 7 1 0 6 5 2 0 8 7 1 0 9 2 1 0 10 9 1 0 M RAD 2 2 2 3 2 M END
4,109
-1.224529
-2.273822
1.732729
-6.100793
-0.02449
6.076302
-23,256.449416
2,945
COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C\C(=O)O
RDKit 3D 19 18 0 0 1 0 0 0 0 0999 V2000 1.1836 -1.0263 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -0.2038 0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8595 1.2242 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 2.1152 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 3.5566 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 4.5394 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 4.6988 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 4.1161 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 5.8153 -0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 6.5976 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -0.9533 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -0.3547 2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 0.0505 3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 0.6159 3.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 1.0063 5.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 0.9404 6.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 0.5361 6.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 1.3957 7.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 0.7722 2.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 11 1 0 4 5 1 0 4 3 1 0 6 9 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 18 1 0 17 16 2 0 19 14 1 0 M END
4,111
4.572446
-0.065297
-2.88638
-6.43005
-1.703433
4.726618
-23,189.972862
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.4056 -0.5784 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.0363 0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 1.6732 0.4769 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 2.0251 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 2.2605 1.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 1.8923 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 5 2 0 4 3 2 0 6 3 1 0 M END
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RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.8266 0.5203 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 0.5020 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 1.6079 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 2.9809 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 3.3333 -1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 3.8602 1.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6710 3.8303 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 2.4588 1.8888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 1.3836 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 0.2780 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 5.2799 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 1.4282 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 2.4175 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 9 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 1 0 9 10 2 0 9 8 1 0 6 11 1 6 12 3 1 0 13 12 1 0 M END
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2,978
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.5562 1.4094 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 2.5985 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 2.4279 -0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 3.7137 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 4.3931 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 1.5216 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 0.7481 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9675 -0.0365 -1.6242 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 0.5322 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 1.7196 -2.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 -0.3342 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6234 0.3138 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8412 -0.3370 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9167 -1.6957 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7058 -2.3591 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4787 -1.7013 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 -2.3481 -1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3196 -3.7206 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1243 -2.3516 -1.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3283 0.5422 -2.2592 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 19 1 0 14 15 2 0 16 15 1 0 16 17 1 0 17 18 1 0 20 13 1 0 M END
4,168
0.074079
-6.571913
1.307428
-5.420508
-0.587766
4.832742
-35,963.670995
2,980
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
RDKit 3D 19 19 0 0 1 0 0 0 0 0999 V2000 7.7827 2.8781 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 1.8252 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7761 1.5986 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 2.2954 0.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 1.3017 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 0.2716 0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1981 -0.6886 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -1.5400 1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -2.4786 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -2.6922 3.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -3.6818 3.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -4.4710 2.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 -4.2371 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -3.2585 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -5.5635 3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -6.9139 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -7.8698 3.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -9.1562 4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 1.0077 0.2229 O 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 5 1 0 6 5 1 0 6 7 1 0 8 9 1 0 8 7 1 0 9 10 2 0 10 11 1 0 12 15 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 16 1 0 16 17 1 0 17 18 1 0 6 19 1 1 M END
4,171
0.900553
-1.908031
0.041042
-5.812352
-0.111567
5.700785
-23,593.384755
2,981
Cc1ncc([N+](=O)[O-])n1CCO
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2996 0.4276 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 0.4055 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 1.4975 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 1.0653 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -0.3085 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -0.7341 0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 -2.0958 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -2.5558 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.7348 2.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 -1.1432 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -0.5955 0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 -2.3633 0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 10 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 12 2 0 M CHG 2 10 1 11 -1 M END
4,173
-4.090591
-1.842232
0.925246
-6.802846
-2.250382
4.552465
-16,976.411397
2,986
Cc1cccc(C)c1OC[C@@H](C)N
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.4924 1.2420 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 1.1253 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 -0.1225 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -0.2660 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.8858 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 2.1388 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 2.2519 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -1.6308 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 -1.2641 -0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -1.6288 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -2.9932 -2.2702 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0050 -3.0027 -2.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -3.3684 -3.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 8 1 0 4 5 2 0 6 5 1 0 7 6 2 0 9 3 1 0 10 9 1 0 11 12 1 6 11 10 1 0 13 11 1 0 M END
4,178
-0.890605
-0.435428
-0.985688
-6.136167
0.253066
6.389233
-15,221.446443
2,987
CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=S)S
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 3.2012 -1.4663 -2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -0.4422 -3.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 0.3648 -2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.5280 -1.7314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1696 2.6070 -1.2929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3931 3.2806 -2.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4334 4.4983 -1.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4083 5.7841 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 6.3366 -3.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 4.7523 -2.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 3.7280 -3.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 1.9335 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 1.0407 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -0.1869 -4.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 1.1315 -5.4209 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -1.2829 -5.5236 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 4 13 1 1 5 12 1 1 6 7 1 0 6 5 1 0 7 8 1 0 9 8 1 0 7 10 1 6 6 11 1 6 14 2 1 0 15 14 2 0 16 14 1 0 M END
4,181
1.059708
-4.491902
4.789061
-6.296715
-1.278935
5.017779
-41,967.518204
2,988
COc1cc([C@H](O)CO)ccc1OS([O])(=O)=O
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.6306 0.1818 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 0.8121 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 2.1522 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 3.1178 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 4.4656 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 4.8621 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 3.9175 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 2.5675 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 4.3363 1.2963 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9406 4.0316 2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 4.3710 3.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9556 3.6464 0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 2.7245 -1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 3.0672 -0.3687 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 4.5370 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 2.3064 -1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 2.5092 0.9923 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 2 0 7 9 1 0 8 7 1 0 9 10 1 0 10 11 1 0 9 12 1 6 13 4 1 0 13 14 1 0 14 17 1 0 15 14 2 0 16 14 2 0 M RAD 1 17 2 M END
4,182
8.922312
-0.199823
0.467869
-2.612293
2.846311
5.458604
-34,676.037118
2,989
CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1
RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 2.1803 -0.8522 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 0.4332 1.2052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 1.6005 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 2.3267 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 2.7679 0.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 1.9614 2.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7714 0.5262 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 2.6642 3.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 2.2377 3.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 2.9665 4.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 4.1294 5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 4.5538 4.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 3.8299 3.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 4.2502 3.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 4.5898 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 5.6957 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 6.1254 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 5.4150 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 4.3058 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 3.8672 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 1 6 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 19 1 0 18 17 2 0 19 20 2 0 20 5 1 0 20 15 1 0 M END
4,184
-0.547384
-1.588376
-0.45705
-4.85179
0.021769
4.873559
-21,971.533952
2,991
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.9616 -0.0736 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -0.0120 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 1.0768 -0.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 0.7069 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.6274 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.1012 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 -2.4392 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -3.5207 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -4.8264 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -5.0537 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -3.9891 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -2.6903 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -6.7013 1.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -3.3503 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -2.5073 -1.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -1.5842 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -4.2843 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -4.7486 -2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 -5.5933 -4.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -5.9874 -4.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -5.5304 -4.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -4.6902 -3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -4.2393 -2.7159 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 16 1 0 5 6 1 0 6 7 1 0 7 12 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 13 1 0 10 11 2 0 12 11 1 0 14 15 2 0 14 8 1 0 15 16 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 21 1 0 20 19 2 0 21 22 2 0 22 23 1 0 22 17 1 0 M END
4,192
0.007448
-2.616559
0.399712
-5.88038
-1.717038
4.163342
-38,586.400691
2,992
COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 2.3837 1.2342 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -0.1759 0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -0.9257 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -0.3924 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 -1.2310 -2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 -2.6221 -2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -3.1537 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -2.3122 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -3.3864 -3.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -4.7305 -3.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -0.6555 -4.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1724 -1.0515 -5.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 -0.7214 -5.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -1.6742 -4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -2.8738 -5.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -1.1232 -4.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 0.1754 -3.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 0.7710 -4.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 8 1 0 9 6 1 0 10 9 1 0 11 18 1 1 11 5 1 0 12 13 1 0 12 11 1 0 13 14 1 0 14 16 1 0 15 14 2 0 16 17 1 0 M END
4,195
-0.483243
2.333659
0.053296
-5.249076
0.076192
5.325268
-23,904.829603
2,994
COC1=C(C)C(=O)c2cc(=O)n(C)cc2C1=O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.9542 0.1902 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 0.2162 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -0.9521 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 -0.9819 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 -2.0406 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 0.3222 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7199 0.3687 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3964 1.5373 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 2.8119 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 3.8305 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 2.7439 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 1.5557 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 1.5298 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 2.5806 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 1.5752 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -2.0828 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -3.4162 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 2 1 1 0 3 2 2 0 4 6 1 0 4 3 1 0 5 4 2 0 6 12 1 0 7 8 1 0 7 6 2 0 8 9 1 0 9 10 2 0 9 11 1 0 12 11 2 0 12 13 1 0 13 14 2 0 15 8 1 0 16 3 1 0 17 16 1 0 M END
4,198
1.774558
-4.615675
-0.023201
-6.332089
-2.86808
3.464009
-22,300.879299
2,995
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7235 2.0110 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 1.5330 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 2.3531 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 1.8306 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 0.5382 -0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -0.2776 -0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 0.1754 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -0.7370 -0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -2.0672 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -2.0886 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -1.5936 -2.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -0.9052 -3.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -1.8668 -5.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -2.7955 -4.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -3.5445 -3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -2.6210 -2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 2.6581 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6939 4.0590 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 4.8194 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1010 4.1944 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1614 2.8005 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 2.0400 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 17 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 16 1 0 11 10 1 0 12 11 1 0 13 14 1 0 13 12 1 0 14 15 1 0 15 16 1 0 17 22 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 2 0 22 21 1 0 M END
4,199
-3.000755
1.120352
0.101586
-5.502142
-0.941514
4.560628
-25,993.481695
2,996
[NH]C1=NC(N2CCCCC2)=CC(N)N1O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8337 1.2263 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 1.3580 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 0.1836 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -1.0993 0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -1.2757 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -0.1426 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -2.1888 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -3.3251 1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -4.4333 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -5.6138 1.8001 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3819 -4.3465 2.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -3.2291 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -2.0913 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -3.3226 2.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -5.4981 2.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 7 1 0 5 6 1 0 5 4 1 0 7 13 2 0 8 7 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 15 1 0 12 14 1 0 13 12 1 0 M RAD 1 10 2 M END
4,201
-1.795662
4.354257
0.528256
-5.085808
0.07075
5.156557
-19,073.067925
2,997
CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1
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4,205
2.141873
0.037716
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CCCC[C@](C)(O)C/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
RDKit 3D 26 26 0 0 1 0 0 0 0 0999 V2000 8.8877 5.2419 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3877 4.1442 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 4.1920 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 3.1034 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 2.9341 -0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5161 1.7556 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 4.2351 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 4.1377 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 4.4493 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 4.3851 1.3783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0580 3.5950 2.6165 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5401 3.9937 2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 5.4132 2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 6.1365 2.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 5.7622 1.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3068 6.6708 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 6.0539 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 7.0546 -2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 6.4516 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 7.4532 -4.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 6.8295 -5.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 7.7860 -6.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 7.6214 -8.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 8.9023 -6.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 3.9024 3.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 2.6902 -1.7393 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 26 1 0 5 7 1 0 5 6 1 1 7 8 1 0 8 9 2 0 10 9 1 1 10 15 1 0 10 11 1 0 11 12 1 0 11 25 1 1 13 14 2 0 13 12 1 0 15 13 1 0 15 16 1 6 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 24 1 0 22 21 1 0 23 22 2 0 M END
4,206
1.498945
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4.048183
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5.703506
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2,999
O[C@H]([C@H](O)[C@H](O)CBr)[C@@H](O)CBr
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 2.0934 -1.1382 -3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -0.8364 -2.6543 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6612 -1.9291 -1.5838 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5559 -3.3437 -2.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3283 -4.4362 -1.0777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8795 -4.1335 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -5.6700 0.9990 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 -5.6164 -1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 -3.3470 -3.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -1.9255 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 0.3439 -1.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 0.3986 -4.7327 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 11 1 1 2 3 1 0 3 10 1 1 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 6 4 9 1 6 12 1 1 0 M END
4,208
-0.003908
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6.794683
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3,000
COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@H]3N[C@H]3CN21
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 0.7019 0.1888 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 0.1011 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.9430 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 -1.0604 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 -2.0372 0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 0.0232 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 1.0175 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 1.1659 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.1447 -1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 1.8419 -1.9216 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 3.3015 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 3.8064 -1.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2666 2.6407 -1.8873 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4281 1.3539 -1.9997 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5215 0.2463 -0.8915 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3804 0.6402 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 -0.3893 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -1.4620 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9865 -1.4952 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 -2.4561 1.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 0.7686 -3.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 0.3429 -3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 3.4950 -3.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -1.8807 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -3.0321 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 24 1 0 4 3 1 0 4 5 2 0 6 4 1 0 7 8 1 0 7 6 2 0 8 2 1 0 9 8 2 0 10 7 1 0 12 11 1 6 11 10 1 0 12 13 1 0 14 21 1 6 14 10 1 0 14 13 1 0 14 15 1 0 15 6 1 0 15 16 1 1 16 17 1 0 18 17 1 0 18 20 1 0 19 18 2 0 22 21 1 0 23 12 1 0 13 23 1 6 24 25 1 0 M END
4,209
-0.720391
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1.566482
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2.898013
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3,001
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)C3
RDKit 3D 22 24 0 0 1 0 0 0 0 0999 V2000 0.4636 -0.4083 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 -0.2590 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 0.9750 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 1.1839 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 2.3288 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.0201 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -1.2586 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -1.4765 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -2.6194 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -2.2072 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -3.6696 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 -3.9311 0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5045 -2.6776 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4479 -1.6150 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -0.2378 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 0.8002 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5698 1.3569 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3612 0.6416 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9612 -0.3796 1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 1.2194 3.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7361 -4.1325 1.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 2.1544 -0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 3 2 2 0 4 3 1 0 4 6 1 0 5 4 2 0 6 15 1 0 6 7 2 0 7 10 1 0 8 7 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 21 1 1 13 12 1 0 14 10 1 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 1 0 17 18 1 0 18 20 1 0 19 18 2 0 22 3 1 0 M END
4,210
1.32479
2.171286
0.243916
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3,002
Clc1ccc([C@H](c2ccccc2Cl)C(Cl)Cl)cc1
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.6547 -4.7282 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -4.5950 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -3.3257 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -2.1964 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -2.2977 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -3.5912 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -1.0736 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7224 -0.9705 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 -1.6162 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 -1.5310 3.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 -0.7920 4.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 -0.1364 4.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -0.2291 2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -0.6800 5.5801 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -1.0593 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -1.1346 -2.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.4140 -0.9411 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.6265 0.7349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 18 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 14 1 0 12 11 1 0 13 12 2 0 7 15 1 6 16 15 1 0 17 15 1 0 M END
4,211
-0.632311
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0.485872
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5.627314
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3,003
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.3155 0.7158 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 -0.6185 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -1.1058 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -0.1454 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 1.2619 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.7114 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 3.0334 1.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 3.6494 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 4.2631 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 5.2717 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 5.6262 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 4.6493 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 4.6686 -2.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.2263 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 3.4798 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.7767 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.7444 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 2.3143 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 0.9683 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -0.0123 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 0.3864 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -0.6110 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -1.8240 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 -1.3282 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 4.0684 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -2.4473 0.8669 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -3.4997 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -3.8684 2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -4.9703 2.9912 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -5.4082 4.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -6.6706 4.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -6.4969 4.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 7 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 13 1 0 12 11 1 0 14 15 2 0 14 5 1 0 16 14 1 0 17 25 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 4 1 0 23 22 2 0 24 20 1 0 26 3 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 32 31 1 0 M END
4,212
2.848243
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1.425993
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2.288477
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3,004
NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1O
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 0.2627 -1.0598 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -0.1785 1.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 0.1008 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -0.6386 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -1.3894 0.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -2.2940 -0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4645 -3.5821 -0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4582 -4.5980 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4657 -4.0073 1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9102 -2.7279 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -4.8552 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 -5.0897 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -5.9260 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -3.4710 -1.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.6598 -1.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 1.0121 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 1.1295 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 1.6989 0.9946 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 1 1 0 6 5 1 1 6 10 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 11 1 6 10 9 1 0 12 11 1 0 8 13 1 6 7 14 1 1 15 4 1 0 16 3 1 0 16 18 1 0 17 16 2 0 M END
4,213
-2.223778
1.330986
1.847703
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5.793304
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3,005
O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.9454 -0.5911 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.7759 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 0.1959 -1.9988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 0.1849 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 1.0117 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 0.8956 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -0.4013 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.1126 1.0091 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 1.9134 2.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 3.3706 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 1.8640 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 2.5605 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 2.3713 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 1.4805 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 0.7596 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 0.9547 2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 0.2676 3.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -0.5982 4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -0.8275 3.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -0.1564 3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 -0.4522 2.9494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 11 1 0 8 9 2 0 10 8 2 0 11 16 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 21 20 1 0 M END
4,217
-1.328185
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4.147015
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3,006
CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C
RDKit 3D 26 26 0 0 1 0 0 0 0 0999 V2000 1.2965 3.6808 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 3.0028 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 1.7418 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 2.7149 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 2.1979 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7798 1.9729 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0079 1.1232 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 1.2336 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 0.2200 -2.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 -0.6730 -2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 3.2520 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 4.3902 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 2.8498 1.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 3.7445 2.8300 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0586 3.5993 4.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 2.3244 5.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.0143 4.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 0.6354 4.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -0.5621 4.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 -1.4086 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -1.0482 3.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 0.1499 3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 3.6701 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 4.2950 3.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7761 2.8994 1.9245 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2233 2.8540 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 5 4 1 6 4 2 1 0 5 11 1 0 6 7 1 0 6 5 1 0 7 8 2 0 9 10 1 0 9 7 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 23 1 0 14 15 1 1 15 16 1 0 17 18 2 0 17 16 1 0 19 18 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 17 1 0 23 24 2 0 25 23 1 0 26 25 1 0 M END
4,219
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5.768814
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RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8928 1.3870 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 0.5374 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 -0.3793 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -1.2455 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -0.4354 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.5702 0.8947 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 0.0716 2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 1.1248 2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 0.7385 3.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 0.9160 5.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 1.4587 5.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 0.4191 6.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.1773 7.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -0.2871 8.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -0.4987 8.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -0.2445 7.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 0.2142 6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.0848 10.0066 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 15 14 2 0 15 18 1 0 16 15 1 0 17 16 2 0 M END
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4,236
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4,237
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CCOC(=O)/N=C1\CN(N2CCOCC2)[N]O1
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4,238
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C[C@@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@]1(C)O)[C@H]23
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4,246
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CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
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4,248
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CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21
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4,252
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CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(C)CO[C@@H]21
RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 -0.0513 -1.2657 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -0.7988 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -1.5785 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.9538 2.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 0.3564 3.0603 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1603 0.5315 2.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9513 -0.8760 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.6870 1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 1.6178 1.7032 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 1.6388 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 0.7248 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 2.9219 -0.3991 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0042 3.7987 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 4.0106 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 4.7958 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 5.3829 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 5.1780 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 4.3924 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 6.1619 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 3.7674 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 3.9581 1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0574 4.3519 -0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 0.6620 3.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 -0.4499 4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 1.2357 2.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 0.6813 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -3.0484 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -3.7327 1.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -3.5890 1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 26 1 0 3 2 2 0 3 4 1 0 4 5 1 0 6 9 1 6 6 5 1 0 6 23 1 0 7 4 1 0 7 6 1 0 8 7 2 0 10 9 1 0 11 10 2 0 12 20 1 1 12 10 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 19 1 0 16 17 1 0 17 18 2 0 20 21 2 0 22 20 1 0 23 24 1 0 5 25 1 6 26 25 1 0 27 28 2 0 27 3 1 0 29 27 1 0 M END
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CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
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4,260
2.048063
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Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5270 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 -0.6022 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 0.6920 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.0660 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.1189 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -1.1646 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 0.5458 -2.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 2.3622 -0.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 3.4414 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 3.4014 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 4.7128 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 5.9115 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 7.1297 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 7.1832 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 5.9878 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 4.7641 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 8.5146 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 9.1583 0.1292 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 10.0939 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 10.5857 0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 10.4123 1.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 11.4280 2.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 12.8154 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 13.4267 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 14.6507 2.7435 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 15.3239 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 14.8164 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 13.5406 1.4744 C 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 7 5 1 0 8 4 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 11 1 0 17 14 1 0 17 18 1 0 18 19 1 0 19 21 1 0 20 19 2 0 21 22 1 0 23 22 1 0 23 24 2 0 25 24 1 0 26 25 2 0 27 28 2 0 27 26 1 0 28 23 1 0 M END
4,261
2.593708
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CCCCCCCCN1C(=O)C(C(C)=O)=C(C)[C@]1(C)O
RDKit 3D 20 20 0 0 1 0 0 0 0 0999 V2000 3.0034 -2.5784 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -1.6078 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -0.4935 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 0.4798 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 1.6005 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 2.5628 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 3.6921 -2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 4.6233 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 5.7465 -2.6966 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9182 7.0379 -2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 7.3624 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3281 7.9217 -3.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 7.1545 -4.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9148 5.6871 -3.9922 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3341 5.1174 -3.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2158 4.8606 -4.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 7.5254 -5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1139 9.3978 -3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6171 10.0553 -4.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2618 10.0526 -2.4810 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 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 10 1 0 9 8 1 0 10 11 2 0 12 10 1 0 13 14 1 0 13 12 2 0 14 16 1 0 14 15 1 1 14 9 1 0 17 13 1 0 18 12 1 0 18 20 1 0 19 18 2 0 M END
4,262
0.341047
-2.996246
-0.722634
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3,029
CC(=O)C1=C(C)[C@](C)(O)NC1=O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.9238 0.4257 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.1084 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -1.0718 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -0.8338 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -1.6458 -1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 0.5356 -0.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 1.2379 0.0175 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7550 1.9006 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 2.2834 -0.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -2.3982 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -2.5288 0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 -3.5607 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 10 1 0 3 2 2 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 1 0 7 9 1 0 7 2 1 0 7 8 1 1 10 11 2 0 12 10 1 0 M END
4,263
0.33425
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NCc1cc(=O)[nH]o1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.2808 -0.1595 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 0.9920 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 0.7857 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -0.6114 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.2611 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -2.4705 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 2.4254 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 3.0961 1.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 7 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 2 0 7 8 1 0 M END
4,266
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4.433971
1.018656
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COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 1.5626 4.8839 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 3.9549 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 2.5443 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 1.6317 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 2.1532 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 3.5379 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 4.4152 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 5.8074 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 5.6184 -0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 4.2845 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 3.8488 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 1.3337 -0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 0.1304 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -0.5620 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -1.4982 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -2.0401 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -2.0858 2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -3.5902 2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -4.1556 3.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -4.6009 3.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 -4.1220 4.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.0275 -1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 1.9076 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 12 1 0 6 10 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 10 11 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 17 1 0 16 15 1 0 18 17 1 0 18 19 1 0 19 20 2 0 19 21 1 0 22 3 1 0 22 23 1 0 M END
4,272
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3.175115
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COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1
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4,273
0.079916
1.897108
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4.723896
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3,035
C=CCc1cc(OC)c2c(c1)OCO2
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4,276
0.023527
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5.727997
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4,277
0.177261
3.28449
0.085227
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1.551049
7.861369
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3,037
CN(C)C(=O)[N][N]C(=O)N(C)C
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.0846 -0.4147 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -0.8106 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -1.2044 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -0.8775 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -0.6042 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -1.1937 0.7785 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0708 -2.2933 0.5294 N 0 0 0 0 0 2 0 0 0 0 0 0 6.1604 -2.6100 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -2.8896 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 -2.6704 0.8583 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 -3.0687 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 -2.2732 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 4 6 1 0 5 4 2 0 7 6 1 0 7 8 1 0 8 9 2 0 10 8 1 0 10 11 1 0 12 10 1 0 M RAD 2 6 2 7 2 M END
4,278
0.003225
0.014604
0.00334
-6.206917
-2.0082
4.198717
-16,470.487793
3,038
O=C(O)c1cccc(S(=O)(=O)N(CCO)CCO)c1
RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 4.2743 -2.6451 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -3.5149 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -3.7467 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -3.0623 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.1719 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -1.9737 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -1.2932 0.0363 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -1.2975 -1.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -1.8829 1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 0.2856 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.6967 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.2712 2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 0.8233 2.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 1.3251 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 2.0415 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 2.8551 0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -4.7029 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 -4.9685 2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 -5.2678 2.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 17 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 10 1 0 7 9 2 0 8 7 2 0 10 11 1 0 11 12 1 0 13 12 1 0 14 15 1 0 14 10 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M END
4,280
0.913294
1.502345
0.224427
-6.734818
-1.915682
4.819136
-36,256.243626
3,041
CCNCCCNCCCCNCCCNCC
RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 9.7819 10.7435 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8091 10.2371 2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7404 8.7989 3.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 7.9556 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6465 7.5799 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8275 6.5477 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4357 6.2525 -1.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7152 5.2306 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 4.9937 -3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7474 4.4186 -3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3041 4.0720 -4.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 2.9888 -5.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0899 2.6274 -6.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 1.4248 -7.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 1.6418 -7.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0641 1.6907 -6.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 1.9361 -6.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 1.9930 -5.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 10 1 0 9 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 16 1 0 17 16 1 0 17 18 1 0 M END
4,283
1.941009
-0.070488
-0.229663
-5.540238
2.084392
7.62463
-21,032.846288