Property:Molfile

Purpose

Contains the Molfile V3000

Datatype

String

Usage226

Filter<p>The <a target="_blank" rel="nofollow noreferrer noopener" class="external text" href="https://www.semantic-mediawiki.org/wiki/Help:Property_page/Filter">search filter</a> allows the inclusion of <a target="_blank" rel="nofollow noreferrer noopener" class="external text" href="https://www.semantic-mediawiki.org/wiki/Help:Query_expressions">query expressions</a> such as <code>~</code> or <code>!</code>. The selected <a target="_blank" rel="nofollow noreferrer noopener" class="external text" href="https://www.semantic-mediawiki.org/wiki/Query_engine">query engine</a> might also support case insensitive matching or other short expressions like:</p><ul><li><code>in:</code> result should include the term, e.g. '<code>in:Foo</code>'</li></ul><ul><li><code>not:</code> result should to not include the term, e.g. '<code>not:Bar</code>'</li></ul>

Showing 20 pages using this property.

1

100508 +

-INDIGO-10172211072D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.75092 -4.641 0.0 0 M V30 2 C 5.45224 -4.75325 0.0 0 M V30 3 C 4.6497 -4.18789 0.0 0 M V30 4 C 5.39436 -5.63311 0.0 0 M V30 5 C 3.71268 -5.65773 0.0 0 M V30 6 C 4.55439 -6.13515 0.0 0 M V30 7 N 6.4014 -4.4331 0.0 0 M V30 8 C 6.9766 -5.26378 0.0 0 M V30 9 N 6.34211 -6.06332 0.0 0 M V30 10 C 7.97124 -5.25999 0.0 0 M V30 11 C 9.45757 -4.34824 0.0 0 M V30 12 C 8.45113 -4.37582 0.0 0 M V30 13 C 9.9845 -5.20201 0.0 0 M V30 14 C 8.50292 -6.12233 0.0 0 M V30 15 C 9.50944 -6.09133 0.0 0 M V30 16 C 6.59268 -6.99879 0.0 0 M V30 17 C 6.75173 -3.46193 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 3 1 M V30 2 1 4 2 M V30 3 2 1 5 M V30 4 2 2 3 M V30 5 1 5 6 M V30 6 2 6 4 M V30 7 1 2 7 M V30 8 1 7 8 M V30 9 1 8 9 M V30 10 1 9 4 M V30 11 1 8 10 M V30 12 2 12 10 M V30 13 2 13 11 M V30 14 1 10 14 M V30 15 1 11 12 M V30 16 2 14 15 M V30 17 1 15 13 M V30 18 1 9 16 M V30 19 1 7 17 M V30 END BOND M V30 END CTAB M END +

100509 +

-INDIGO-10172211112D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 16 17 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.46113 -8.3607 0.0 0 M V30 2 C 4.88161 -6.23186 0.0 0 M V30 3 C 6.53495 -5.73244 0.0 0 M V30 4 C 5.56912 -5.50501 0.0 0 M V30 5 C 6.82368 -6.69188 0.0 0 M V30 6 C 5.16623 -7.19066 0.0 0 M V30 7 N 6.14094 -7.42163 0.0 0 M V30 8 C 7.23922 -5.00583 0.0 0 M V30 9 O 8.22591 -5.25702 0.0 0 M V30 10 N 6.97446 -4.03416 0.0 0 M V30 11 C 5.83484 -9.11774 0.0 0 M V30 12 C 5.59204 -10.8267 0.0 0 M V30 13 C 6.20605 -10.0393 0.0 0 M V30 14 C 4.60381 -10.6907 0.0 0 M V30 15 C 4.84452 -8.97457 0.0 0 M V30 16 C 4.22807 -9.75997 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 4 2 M V30 2 2 5 3 M V30 3 2 2 6 M V30 4 1 3 4 M V30 5 1 6 7 M V30 6 1 7 5 M V30 7 1 7 1 M V30 8 1 3 8 M V30 9 2 8 9 M V30 10 1 8 10 M V30 11 1 1 11 M V30 12 2 13 11 M V30 13 2 14 12 M V30 14 1 11 15 M V30 15 1 12 13 M V30 16 2 15 16 M V30 17 1 16 14 M V30 END BOND M V30 END CTAB M END +

100526 +

-INDIGO-10172211072D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.75809 -4.54795 0.0 0 M V30 2 C 5.48758 -4.54746 0.0 0 M V30 3 C 4.62447 -4.04807 0.0 0 M V30 4 C 5.48758 -5.54794 0.0 0 M V30 5 C 3.75809 -5.55242 0.0 0 M V30 6 C 4.62666 -6.0472 0.0 0 M V30 7 N 6.43912 -4.23824 0.0 0 M V30 8 C 7.0272 -5.04763 0.0 0 M V30 9 N 6.43911 -5.85706 0.0 0 M V30 10 C 6.69781 -3.27276 0.0 0 M V30 11 C 6.57644 -6.85266 0.0 0 M V30 12 C 8.02673 -5.04763 0.0 0 M V30 13 C 9.52369 -4.18146 0.0 0 M V30 14 C 8.52653 -4.1812 0.0 0 M V30 15 C 10.0245 -5.04756 0.0 0 M V30 16 C 8.52955 -5.91719 0.0 0 M V30 17 C 9.52914 -5.91073 0.0 0 M V30 18 O 8.27086 -6.88267 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 3 1 M V30 2 1 4 2 M V30 3 2 1 5 M V30 4 2 2 3 M V30 5 1 5 6 M V30 6 2 6 4 M V30 7 1 2 7 M V30 8 1 7 8 M V30 9 1 8 9 M V30 10 1 9 4 M V30 11 1 7 10 M V30 12 1 9 11 M V30 13 1 8 12 M V30 14 2 14 12 M V30 15 2 15 13 M V30 16 1 12 16 M V30 17 1 13 14 M V30 18 2 16 17 M V30 19 1 17 15 M V30 20 1 16 18 M V30 END BOND M V30 END CTAB M END +

100527 +

-INDIGO-05222412222D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 3 2 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.14093 -5.48382 0.0 0 M V30 2 C 6.84803 -4.77671 0.0 0 M V30 3 O 7.81396 -5.03553 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 END BOND M V30 END CTAB M END +

100528 +

-INDIGO-05222412222D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 2 1 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.525 -4.7 0.0 0 M V30 2 O 7.525 -4.7 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 END BOND M V30 END CTAB M END +

100529 +

-INDIGO-05222412212D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 5 4 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.375 -5.125 0.0 0 M V30 2 O 5.375 -4.125 0.0 0 M V30 3 N 6.24103 -5.625 0.0 0 M V30 4 C 6.24103 -6.625 0.0 0 M V30 5 C 7.10705 -5.125 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 1 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 END BOND M V30 END CTAB M END +

100530 +

-INDIGO-05222412222D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 3 2 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.025 -5.175 0.0 0 M V30 2 N 7.025 -5.175 0.0 0 M V30 3 C 5.025 -5.175 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 3 1 2 M V30 2 1 1 3 M V30 END BOND M V30 END CTAB M END +

100531 +

-INDIGO-05222412222D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 6 5 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.29443 -5.92131 0.0 0 M V30 2 C 7.79449 -5.05529 0.0 0 M V30 3 N 6.79449 -5.05529 0.0 0 M V30 4 C 6.29443 -4.18926 0.0 0 M V30 5 C 6.29443 -5.92132 0.0 0 M V30 6 O 8.29443 -4.18927 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 2 2 6 M V30 END BOND M V30 END CTAB M END +

100532 +

-INDIGO-05222412232D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 7 0 0 0 M V30 BEGIN ATOM M V30 1 N 6.55 -4.40556 0.0 0 M V30 2 C 7.35899 -4.99335 0.0 0 M V30 3 C 7.04999 -5.94444 0.0 0 M V30 4 C 6.05001 -5.94444 0.0 0 M V30 5 C 5.74101 -4.99335 0.0 0 M V30 6 C 6.55 -3.40556 0.0 0 M V30 7 O 8.31005 -4.68433 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 1 M V30 6 1 1 6 M V30 7 2 2 7 M V30 END BOND M V30 END CTAB M END +

100533 +

-INDIGO-10312214132D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 51 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.01466 -5.20417 0.0 0 M V30 2 C 6.56403 -5.24219 0.0 0 M V30 3 C 5.71317 -4.85016 0.0 0 M V30 4 N 6.73054 -6.11129 0.0 0 M V30 5 C 4.97704 -6.02046 0.0 0 M V30 6 C 5.78221 -6.56146 0.0 0 M V30 7 C 6.773 -3.36151 0.0 0 M V30 8 C 8.31965 -3.59331 0.0 0 M V30 9 C 7.49902 -3.01375 0.0 0 M V30 10 N 8.0062 -4.75117 0.0 0 M V30 11 C 6.68588 -4.06553 0.0 0 M V30 12 C 7.08719 -4.69342 0.0 0 M V30 13 C 10.1272 -4.78074 0.0 0 M V30 14 C 11.6303 -4.769 0.0 0 M V30 15 C 10.9452 -4.39522 0.0 0 M V30 16 C 11.688 -5.49356 0.0 0 M V30 17 N 10.0129 -5.56831 0.0 0 M V30 18 C 11.0114 -5.95961 0.0 0 M V30 19 N 10.3176 -7.08232 0.0 0 M V30 20 C 12.004 -6.86372 0.0 0 M V30 21 C 11.1318 -6.51904 0.0 0 M V30 22 C 12.089 -7.61046 0.0 0 M V30 23 C 10.5938 -7.78507 0.0 0 M V30 24 C 11.4424 -8.05688 0.0 0 M V30 25 C 5.74948 -8.4304 0.0 0 M V30 26 C 7.24567 -8.61399 0.0 0 M V30 27 N 6.88111 -7.98991 0.0 0 M V30 28 C 7.0013 -9.43099 0.0 0 M V30 29 C 5.72232 -9.40945 0.0 0 M V30 30 C 6.40116 -9.78422 0.0 0 M V30 31 C 7.86756 -8.6635 0.0 0 M V30 32 C 9.33463 -8.4217 0.0 0 M V30 33 N 8.61181 -7.9578 0.0 0 M V30 34 C 9.30087 -9.30733 0.0 0 M V30 35 C 8.01551 -9.38801 0.0 0 M V30 36 C 8.658 -9.70378 0.0 0 M V30 37 C 4.07084 -4.59026 0.0 0 M V30 38 C 5.8705 -2.68995 0.0 0 M V30 39 C 12.63 -4.1397 0.0 0 M V30 40 C 13.1636 -8.09284 0.0 0 M V30 41 C 8.71497 -10.8107 0.0 0 M V30 42 C 6.39913 -10.889 0.0 0 M V30 43 Ru 8.40523 -6.55735 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 2 9 7 M V30 8 2 10 8 M V30 9 1 7 11 M V30 10 1 8 9 M V30 11 2 11 12 M V30 12 1 12 10 M V30 13 2 15 13 M V30 14 2 16 14 M V30 15 1 13 17 M V30 16 1 14 15 M V30 17 2 17 18 M V30 18 1 18 16 M V30 19 2 21 19 M V30 20 2 22 20 M V30 21 1 19 23 M V30 22 1 20 21 M V30 23 2 23 24 M V30 24 1 24 22 M V30 25 2 27 25 M V30 26 2 28 26 M V30 27 1 25 29 M V30 28 1 26 27 M V30 29 2 29 30 M V30 30 1 30 28 M V30 31 2 33 31 M V30 32 2 34 32 M V30 33 1 31 35 M V30 34 1 32 33 M V30 35 2 35 36 M V30 36 1 36 34 M V30 37 1 2 12 M V30 38 1 18 21 M V30 39 1 31 26 M V30 40 1 1 37 M V30 41 1 7 38 M V30 42 1 14 39 M V30 43 1 22 40 M V30 44 1 36 41 M V30 45 1 30 42 M V30 46 10 4 43 M V30 47 10 10 43 M V30 48 10 17 43 M V30 49 10 19 43 M V30 50 10 33 43 M V30 51 10 27 43 M V30 END BOND M V30 END CTAB M END

100534 +

-INDIGO-10202211512D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 11 12 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.60985 -5.77507 0.0 0 M V30 2 C 6.34015 -5.77459 0.0 0 M V30 3 C 5.47664 -5.27497 0.0 0 M V30 4 C 6.34015 -6.77553 0.0 0 M V30 5 C 4.60985 -6.78002 0.0 0 M V30 6 C 5.47882 -7.27503 0.0 0 M V30 7 C 7.20465 -5.27621 0.0 0 M V30 8 C 8.07183 -5.77655 0.0 0 M V30 9 C 7.2108 -7.27787 0.0 0 M V30 10 C 8.07403 -6.77246 0.0 0 M V30 11 C 7.20482 -4.27621 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 2 8 7 M V30 8 1 4 9 M V30 9 1 7 2 M V30 10 2 9 10 M V30 11 1 10 8 M V30 12 1 7 11 M V30 END BOND M V30 END CTAB M END +

Molecule collection 100549 +

-INDIGO-11022212252D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.15699 -3.38618 0.0 0 M V30 2 C 4.71193 -3.65964 0.0 0 M V30 3 C 3.96875 -3.07439 0.0 0 M V30 4 N 4.61923 -4.649 0.0 0 M V30 5 C 3.02081 -4.29775 0.0 0 M V30 6 C 3.75249 -4.93542 0.0 0 M V30 7 C 5.56586 -2.28804 0.0 0 M V30 8 C 7.19354 -2.44288 0.0 0 M V30 9 C 6.39609 -1.88025 0.0 0 M V30 10 C 7.13069 -3.56944 0.0 0 M V30 11 C 5.45287 -3.3364 0.0 0 M V30 12 N 6.19768 -4.00478 0.0 0 M V30 13 C 3.3298 -6.1161 0.0 0 M V30 14 N 4.78745 -5.86024 0.0 0 M V30 15 C 4.11177 -5.57836 0.0 0 M V30 16 C 4.87129 -6.86074 0.0 0 M V30 17 C 3.37717 -7.01436 0.0 0 M V30 18 C 4.16086 -7.38506 0.0 0 M V30 19 C 5.66 -7.17059 0.0 0 M V30 20 C 7.28798 -6.82859 0.0 0 M V30 21 N 6.31132 -6.48856 0.0 0 M V30 22 C 7.47895 -7.92084 0.0 0 M V30 23 C 5.86553 -8.20872 0.0 0 M V30 24 C 6.76099 -8.54764 0.0 0 M V30 25 Ru 5.72176 -5.27974 0.0 0 M V30 26 R# 6.68759 -4.79856 0.0 0 RGROUPS=(1 1) M V30 27 R# 6.72495 -5.6562 0.0 0 RGROUPS=(1 2) M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 2 9 7 M V30 8 2 10 8 M V30 9 1 7 11 M V30 10 1 8 9 M V30 11 2 11 12 M V30 12 1 12 10 M V30 13 2 15 13 M V30 14 2 16 14 M V30 15 1 13 17 M V30 16 1 14 15 M V30 17 2 17 18 M V30 18 1 18 16 M V30 19 2 21 19 M V30 20 2 22 20 M V30 21 1 19 23 M V30 22 1 20 21 M V30 23 2 23 24 M V30 24 1 24 22 M V30 25 1 16 19 M V30 26 1 2 11 M V30 27 10 4 25 M V30 28 10 12 25 M V30 29 10 25 14 M V30 30 10 25 21 M V30 31 10 25 26 M V30 32 10 25 27 M V30 END BOND M V30 END CTAB M END +

Molecule collection 100550 +

-INDIGO-10312214102D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 23 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.05985 -4.92507 0.0 0 M V30 2 C 4.79015 -4.92459 0.0 0 M V30 3 C 3.92664 -4.42497 0.0 0 M V30 4 N 4.79015 -5.92553 0.0 0 M V30 5 C 3.05985 -5.93002 0.0 0 M V30 6 C 3.92882 -6.42503 0.0 0 M V30 7 C 6.75985 -2.90007 0.0 0 M V30 8 C 8.49015 -2.89959 0.0 0 M V30 9 C 7.62664 -2.39997 0.0 0 M V30 10 C 8.49015 -3.90053 0.0 0 M V30 11 C 6.75985 -3.90502 0.0 0 M V30 12 N 7.62882 -4.40003 0.0 0 M V30 13 R# 2.19382 -4.42507 0.0 0 RGROUPS=(1 1) M V30 14 R# 7.62664 -1.39997 0.0 0 RGROUPS=(1 1) M V30 15 Ru 6.85 -6.2 0.0 0 M V30 16 Cl 9.15 -5.55 0.0 0 M V30 17 Cl 5.675 -7.425 0.0 0 M V30 18 C 7.10882 -7.16593 0.0 0 M V30 19 C 7.71603 -6.7 0.0 0 M V30 20 O 7.62671 -8.02303 0.0 0 M V30 21 O 8.74102 -6.675 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 2 9 7 M V30 8 2 10 8 M V30 9 1 7 11 M V30 10 1 8 9 M V30 11 2 11 12 M V30 12 1 12 10 M V30 13 1 2 11 M V30 14 1 1 13 M V30 15 1 9 14 M V30 16 10 15 4 M V30 17 10 15 12 M V30 18 10 15 17 M V30 19 10 15 16 M V30 20 10 15 18 M V30 21 10 15 19 M V30 22 3 18 20 M V30 23 3 19 21 M V30 END BOND M V30 END CTAB M END +

Molecule collection 100551 +

-INDIGO-12162418092D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 48 2 0 0 M V30 BEGIN ATOM M V30 1 C 5.38881 -2.73729 0.0 0 M V30 2 C 7.07697 -2.67814 0.0 0 M V30 3 C 6.25115 -2.22114 0.0 0 M V30 4 C 7.13295 -3.65745 0.0 0 M V30 5 C 5.37858 -3.76999 0.0 0 M V30 6 N 6.21178 -4.13634 0.0 0 M V30 7 C 2.10446 -5.62372 0.0 0 M V30 8 C 3.85882 -5.88168 0.0 0 M V30 9 C 3.04496 -5.26083 0.0 0 M V30 10 C 3.58074 -6.81095 0.0 0 M V30 11 C 1.95675 -6.54692 0.0 0 M V30 12 C 2.66589 -7.13732 0.0 0 M V30 13 C 4.42124 -7.15888 0.0 0 M V30 14 C 6.0098 -6.92081 0.0 0 M V30 15 C 5.13478 -6.52711 0.0 0 M V30 16 C 6.16761 -7.90701 0.0 0 M V30 17 C 4.53174 -8.13744 0.0 0 M V30 18 C 5.41924 -8.49086 0.0 0 M V30 19 C 7.15103 -7.23938 0.0 0 M V30 20 C 8.74951 -7.02308 0.0 0 M V30 21 C 7.75913 -6.6567 0.0 0 M V30 22 C 8.96234 -7.92927 0.0 0 M V30 23 C 7.35381 -8.19045 0.0 0 M V30 24 C 8.2736 -8.51264 0.0 0 M V30 25 C 8.80976 -5.52176 0.0 0 M V30 26 C 10.453 -4.81535 0.0 0 M V30 27 C 9.44454 -4.6927 0.0 0 M V30 28 C 10.8133 -5.68358 0.0 0 M V30 29 C 9.26389 -6.29905 0.0 0 M V30 30 C 10.2906 -6.39016 0.0 0 M V30 31 P 4.9475 -5.58286 0.0 0 M V30 32 P 7.63614 -5.42738 0.0 0 M V30 33 N 4.46086 -4.54219 0.0 0 M V30 34 N 8.04897 -4.27423 0.0 0 M V30 35 Ru 6.24588 -5.12857 0.0 0 CHG=1 M V30 36 R# 9.03294 -3.92915 0.0 0 RGROUPS=(1 1) M V30 37 R# 3.52683 -4.27654 0.0 0 RGROUPS=(1 1) M V30 38 Cl 5.78499 -5.97349 0.0 0 CHG=-1 M V30 39 C 6.55546 -5.85874 0.0 0 M V30 40 C 6.83931 -4.72558 0.0 0 M V30 41 O 6.86503 -6.58892 0.0 0 M V30 42 O 7.43275 -4.32259 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 2 9 7 M V30 8 2 10 8 M V30 9 1 7 11 M V30 10 1 8 9 M V30 11 2 11 12 M V30 12 1 12 10 M V30 13 2 15 13 M V30 14 2 16 14 M V30 15 1 13 17 M V30 16 1 14 15 M V30 17 2 17 18 M V30 18 1 18 16 M V30 19 2 21 19 M V30 20 2 22 20 M V30 21 1 19 23 M V30 22 1 20 21 M V30 23 2 23 24 M V30 24 1 24 22 M V30 25 2 27 25 M V30 26 2 28 26 M V30 27 1 25 29 M V30 28 1 26 27 M V30 29 2 29 30 M V30 30 1 30 28 M V30 31 1 8 31 M V30 32 1 31 15 M V30 33 1 32 21 M V30 34 1 32 25 M V30 35 1 33 5 M V30 36 1 33 31 M V30 37 1 4 34 M V30 38 1 34 32 M V30 39 1 34 36 M V30 40 1 33 37 M V30 41 10 31 35 M V30 42 10 35 6 M V30 43 10 35 32 M V30 44 10 35 38 M V30 45 10 35 39 M V30 46 10 35 40 M V30 47 3 39 41 M V30 48 3 40 42 M V30 END BOND M V30 BEGIN SGROUP M V30 1 GEN 1 ATOMS=(2 39 41) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) M V30 2 GEN 2 ATOMS=(2 40 42) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 - M V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000- M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) M V30 END SGROUP M V30 END CTAB M END

Molecule collection 100552 +

-INDIGO-10312214122D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 39 0 0 0 M V30 BEGIN ATOM M V30 1 Ru 7.53856 -5.2124 0.0 0 M V30 2 C 6.70334 -2.38111 0.0 0 M V30 3 C 8.50984 -2.34023 0.0 0 M V30 4 C 7.56748 -1.94741 0.0 0 M V30 5 C 8.40481 -3.40362 0.0 0 M V30 6 C 6.57497 -3.42106 0.0 0 M V30 7 C 7.44843 -3.89832 0.0 0 M V30 8 C 5.86989 -6.17513 0.0 0 M V30 9 C 7.18614 -6.82897 0.0 0 M V30 10 N 6.78905 -6.08711 0.0 0 M V30 11 C 6.79804 -7.55667 0.0 0 M V30 12 C 5.5256 -7.01737 0.0 0 M V30 13 C 5.99908 -7.64653 0.0 0 M V30 14 C 7.99631 -6.84069 0.0 0 M V30 15 C 9.34679 -6.2595 0.0 0 M V30 16 N 8.35702 -6.14642 0.0 0 M V30 17 C 9.71179 -7.12608 0.0 0 M V30 18 C 8.42125 -7.61831 0.0 0 M V30 19 C 9.24957 -7.72885 0.0 0 M V30 20 C 6.01083 -4.8703 0.0 0 M V30 21 C 4.42053 -5.15758 0.0 0 M V30 22 N 5.24713 -5.56868 0.0 0 M V30 23 C 4.48941 -4.29356 0.0 0 M V30 24 N 5.55227 -3.76841 0.0 0 M V30 25 C 8.87044 -4.889 0.0 0 M V30 26 C 10.2799 -3.98033 0.0 0 M V30 27 N 9.20053 -4.05128 0.0 0 M V30 28 C 10.5164 -4.99042 0.0 0 M V30 29 N 9.58688 -5.42436 0.0 0 M V30 30 R# 5.2179 -6.39185 0.0 0 RGROUPS=(1 1) M V30 31 R# 9.77473 -6.41048 0.0 0 RGROUPS=(1 1) M V30 32 R# 8.13711 -4.4138 0.0 0 RGROUPS=(1 2) M V30 END ATOM M V30 BEGIN BOND M V30 1 2 4 2 M V30 2 2 5 3 M V30 3 1 2 6 M V30 4 1 3 4 M V30 5 2 6 7 M V30 6 1 7 5 M V30 7 2 10 8 M V30 8 2 11 9 M V30 9 1 8 12 M V30 10 1 9 10 M V30 11 2 12 13 M V30 12 1 13 11 M V30 13 2 16 14 M V30 14 2 17 15 M V30 15 1 14 18 M V30 16 1 15 16 M V30 17 2 18 19 M V30 18 1 19 17 M V30 19 1 9 14 M V30 20 1 20 24 M V30 21 1 21 22 M V30 22 1 22 20 M V30 23 2 23 21 M V30 24 1 24 23 M V30 25 1 25 29 M V30 26 1 26 27 M V30 27 1 27 25 M V30 28 2 28 26 M V30 29 1 29 28 M V30 30 1 24 6 M V30 31 1 22 30 M V30 32 1 27 5 M V30 33 1 29 31 M V30 34 10 20 1 M V30 35 10 1 7 M V30 36 10 1 25 M V30 37 10 1 32 M V30 38 10 1 10 M V30 39 10 1 16 M V30 END BOND M V30 END CTAB M END

Molecule collection 100553 +

-INDIGO-10312214152D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 53 62 0 0 0 M V30 BEGIN ATOM M V30 1 N 4.66606 -5.41111 0.0 0 M V30 2 C 3.13699 -5.95463 0.0 0 M V30 3 C 4.03371 -6.23064 0.0 0 M V30 4 C 3.12254 -4.98038 0.0 0 M V30 5 C 4.06045 -4.64109 0.0 0 M V30 6 N 5.95299 -3.81034 0.0 0 M V30 7 C 5.41638 -2.36171 0.0 0 M V30 8 C 5.1929 -3.29986 0.0 0 M V30 9 C 6.35765 -2.319 0.0 0 M V30 10 C 6.65796 -3.219 0.0 0 M V30 11 N 5.96236 -6.91006 0.0 0 M V30 12 C 6.52557 -8.34866 0.0 0 M V30 13 C 6.72774 -7.40045 0.0 0 M V30 14 C 5.57823 -8.414 0.0 0 M V30 15 C 5.25713 -7.49888 0.0 0 M V30 16 N 7.17976 -5.2673 0.0 0 M V30 17 C 8.73769 -4.71702 0.0 0 M V30 18 C 7.78706 -4.41879 0.0 0 M V30 19 C 8.76154 -5.67576 0.0 0 M V30 20 C 7.85817 -6.01087 0.0 0 M V30 21 C 4.27637 -3.66264 0.0 0 M V30 22 C 4.31861 -7.2329 0.0 0 M V30 23 C 7.64891 -7.02167 0.0 0 M V30 24 C 7.54636 -3.49084 0.0 0 M V30 25 C 8.29561 -2.73193 0.0 0 M V30 26 C 3.52881 -2.97276 0.0 0 M V30 27 C 3.62675 -7.94422 0.0 0 M V30 28 C 8.4275 -7.69954 0.0 0 M V30 29 C 10.1276 -8.05745 0.0 0 M V30 30 C 9.38492 -7.38899 0.0 0 M V30 31 C 9.91982 -9.04359 0.0 0 M V30 32 C 8.21719 -8.68168 0.0 0 M V30 33 C 8.96753 -9.35638 0.0 0 M V30 34 C 3.21539 -9.61054 0.0 0 M V30 35 C 3.90095 -8.89533 0.0 0 M V30 36 C 2.24988 -9.37049 0.0 0 M V30 37 C 2.66496 -7.70461 0.0 0 M V30 38 C 1.97456 -8.41606 0.0 0 M V30 39 C 1.85568 -2.52951 0.0 0 M V30 40 C 2.56694 -3.23637 0.0 0 M V30 41 C 2.11214 -1.56494 0.0 0 M V30 42 C 3.78342 -2.00311 0.0 0 M V30 43 C 3.07749 -1.30299 0.0 0 M V30 44 C 8.75865 -1.03396 0.0 0 M V30 45 C 8.03592 -1.74666 0.0 0 M V30 46 C 9.73753 -1.29952 0.0 0 M V30 47 C 9.28082 -2.99716 0.0 0 M V30 48 C 9.99807 -2.278 0.0 0 M V30 49 R# 1.41066 -0.854887 0.0 0 RGROUPS=(1 1) M V30 50 R# 10.4702 -0.582343 0.0 0 RGROUPS=(1 1) M V30 51 R# 10.6712 -9.70886 0.0 0 RGROUPS=(1 1) M V30 52 R# 1.56932 -10.0793 0.0 0 RGROUPS=(1 1) M V30 53 Co 5.90562 -5.63752 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 5 M V30 2 1 2 3 M V30 3 1 3 1 M V30 4 2 4 2 M V30 5 1 5 4 M V30 6 1 6 10 M V30 7 1 7 8 M V30 8 2 8 6 M V30 9 2 9 7 M V30 10 1 10 9 M V30 11 2 11 15 M V30 12 1 12 13 M V30 13 1 13 11 M V30 14 2 14 12 M V30 15 1 15 14 M V30 16 1 16 20 M V30 17 2 17 18 M V30 18 1 18 16 M V30 19 1 19 17 M V30 20 2 20 19 M V30 21 1 8 21 M V30 22 2 21 5 M V30 23 2 3 22 M V30 24 1 22 15 M V30 25 2 13 23 M V30 26 1 23 20 M V30 27 1 18 24 M V30 28 2 24 10 M V30 29 1 24 25 M V30 30 1 21 26 M V30 31 1 22 27 M V30 32 1 23 28 M V30 33 2 30 28 M V30 34 2 31 29 M V30 35 1 28 32 M V30 36 1 29 30 M V30 37 2 32 33 M V30 38 1 33 31 M V30 39 2 35 27 M V30 40 2 36 34 M V30 41 1 27 37 M V30 42 1 34 35 M V30 43 2 37 38 M V30 44 1 38 36 M V30 45 2 40 26 M V30 46 2 41 39 M V30 47 1 26 42 M V30 48 1 39 40 M V30 49 2 42 43 M V30 50 1 43 41 M V30 51 2 45 25 M V30 52 2 46 44 M V30 53 1 25 47 M V30 54 1 44 45 M V30 55 2 47 48 M V30 56 1 48 46 M V30 57 1 41 49 M V30 58 1 46 50 M V30 59 1 31 51 M V30 60 1 36 52 M V30 61 10 1 53 M V30 62 10 53 16 M V30 END BOND M V30 END CTAB M END

100573 +

RDKit 2D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.05985 -4.92507 0 0 M V30 2 C 4.79015 -4.92459 0 0 M V30 3 C 3.92664 -4.42497 0 0 M V30 4 N 4.79015 -5.92553 0 0 M V30 5 C 3.05985 -5.93002 0 0 M V30 6 C 3.92882 -6.42503 0 0 M V30 7 C 6.75985 -2.90007 0 0 M V30 8 C 8.49015 -2.89959 0 0 M V30 9 C 7.62664 -2.39997 0 0 M V30 10 C 8.49015 -3.90053 0 0 M V30 11 C 6.75985 -3.90502 0 0 M V30 12 N 7.62882 -4.40003 0 0 M V30 13 Ru 6.85 -6.2 0 0 M V30 14 Cl 9.15 -5.55 0 0 M V30 15 Cl 5.675 -7.425 0 0 M V30 16 C 7.10882 -7.16593 0 0 M V30 17 C 7.71603 -6.7 0 0 M V30 18 O 7.62671 -8.02303 0 0 M V30 19 O 8.74102 -6.675 0 0 M V30 20 C 2.19382 -4.42507 0 0 M V30 21 C 2.94382 -3.12603 0 0 M V30 22 C 1.44382 -5.72411 0 0 M V30 23 C 0.89478 -3.67507 0 0 M V30 24 C 7.62664 -1.39997 0 0 M V30 25 C 9.12664 -1.39997 0 0 M V30 26 C 6.12664 -1.39997 0 0 M V30 27 C 7.62664 0.10003 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 M V30 2 2 4 2 M V30 3 1 1 5 M V30 4 1 2 3 M V30 5 2 5 6 M V30 6 1 6 4 M V30 7 2 9 7 M V30 8 2 10 8 M V30 9 1 7 11 M V30 10 1 8 9 M V30 11 2 11 12 M V30 12 1 12 10 M V30 13 1 2 11 M V30 14 8 13 4 M V30 15 8 13 12 M V30 16 8 13 15 M V30 17 8 13 14 M V30 18 8 13 16 M V30 19 8 13 17 M V30 20 3 16 18 M V30 21 3 17 19 M V30 22 1 20 21 M V30 23 1 20 22 M V30 24 1 20 23 M V30 25 1 1 20 M V30 26 1 24 25 M V30 27 1 24 26 M V30 28 1 24 27 M V30 29 1 9 24 M V30 END BOND M V30 END CTAB M END +

100593 +

-INDIGO-11142210272D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 28 0 0 0 M V30 BEGIN ATOM M V30 1 N 5.98871 -4.54988 0.0 0 M V30 2 C 4.56202 -3.74634 0.0 0 M V30 3 C 4.99445 -4.63645 0.0 0 M V30 4 C 5.30731 -3.08612 0.0 0 M V30 5 C 6.17466 -3.60897 0.0 0 M V30 6 N 8.34186 -4.56114 0.0 0 M V30 7 C 8.96423 -3.06908 0.0 0 M V30 8 C 8.11464 -3.60828 0.0 0 M V30 9 C 9.71958 -3.68546 0.0 0 M V30 10 C 9.35762 -4.57836 0.0 0 M V30 11 N 6.135 -6.34275 0.0 0 M V30 12 C 5.55175 -7.86269 0.0 0 M V30 13 C 6.38821 -7.30514 0.0 0 M V30 14 C 4.75198 -7.23278 0.0 0 M V30 15 C 5.10199 -6.32714 0.0 0 M V30 16 C 9.24382 -7.72002 0.0 0 M V30 17 N 8.49132 -6.30084 0.0 0 M V30 18 C 8.34354 -7.24092 0.0 0 M V30 19 C 9.47357 -6.17938 0.0 0 M V30 20 C 9.93544 -7.0252 0.0 0 M V30 21 C 7.13942 -3.14551 0.0 0 M V30 22 C 9.89232 -5.35675 0.0 0 M V30 23 C 7.4039 -7.75203 0.0 0 M V30 24 C 4.53491 -5.48916 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 5 M V30 2 1 2 3 M V30 3 2 3 1 M V30 4 2 4 2 M V30 5 1 5 4 M V30 6 1 6 10 M V30 7 2 7 8 M V30 8 1 8 6 M V30 9 1 9 7 M V30 10 2 10 9 M V30 11 1 11 15 M V30 12 1 12 13 M V30 13 1 13 11 M V30 14 2 14 12 M V30 15 1 15 14 M V30 16 2 16 20 M V30 17 2 17 18 M V30 18 1 18 16 M V30 19 1 19 17 M V30 20 1 20 19 M V30 21 2 5 21 M V30 22 1 21 8 M V30 23 1 10 22 M V30 24 2 22 19 M V30 25 1 18 23 M V30 26 2 23 13 M V30 27 2 15 24 M V30 28 1 24 3 M V30 END BOND M V30 END CTAB M END +

100615 +

-INDIGO-12132211432D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 9 8 0 0 0 M V30 BEGIN ATOM M V30 1 N 10.1998 -5.92554 0.0 0 M V30 2 C 10.4587 -6.89118 0.0 0 M V30 3 C 9.75188 -7.59828 0.0 0 M V30 4 C 9.23403 -5.66667 0.0 0 M V30 5 C 8.97539 -4.70042 0.0 0 M V30 6 C 8.5271 -6.37351 0.0 0 M V30 7 C 10.9071 -5.21832 0.0 0 M V30 8 C 11.8733 -5.47693 0.0 0 M V30 9 C 10.6485 -4.25212 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 1 4 M V30 4 1 4 5 M V30 5 1 4 6 M V30 6 1 1 7 M V30 7 1 7 8 M V30 8 1 7 9 M V30 END BOND M V30 END CTAB M END +

100616 +

-INDIGO-12132211442D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 3 2 0 0 0 M V30 BEGIN ATOM M V30 1 O 9.58594 -4.36472 0.0 0 M V30 2 H 8.66144 -4.74728 0.0 0 M V30 3 H 10.3792 -4.97276 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 END BOND M V30 END CTAB M END +

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