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Showing structure for T3D0901: 3,5-Diisopropylphenyl methylcarbamate
9503 -OEChem-10171907353D 38 38 0 0 0 0 0 0 0999 V2000 2.1565 0.0004 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -0.0023 -1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 0.0006 0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 2.4989 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 -2.4990 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 1.2081 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -1.2079 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 0.0000 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 1.2081 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -1.2079 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 0.0001 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 2.6775 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 2.6784 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -2.6783 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -2.6775 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 0.0002 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 0.0005 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 3.3265 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -3.3265 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 0.0000 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 2.1442 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -2.1440 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 3.6729 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 2.5736 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 1.9394 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 3.6739 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 1.9403 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 2.5751 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -1.9403 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -3.6738 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -2.5748 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 -2.5737 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -3.6730 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -1.9394 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 0.0004 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1128 0.8847 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 0.0138 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -0.8978 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9503 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 36 50 39 46 52 5 30 14 58 51 34 47 32 53 41 44 2 57 15 35 18 24 9 11 29 13 25 6 54 45 7 23 56 31 26 21 49 55 33 3 27 43 10 28 4 22 48 19 20 40 17 37 8 38 42 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 -0.15 11 0.08 16 0.78 17 0.3 2 -0.57 20 0.15 21 0.15 22 0.15 3 -0.73 35 0.37 4 0.14 5 0.14 6 -0.14 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 donor 3 4 12 13 hydrophobe 3 5 14 15 hydrophobe 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000251F00000001 > <PUBCHEM_MMFF94_ENERGY> 41.5807 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11322862 65 18269849622569757335 12138202 97 18341889632816260158 12173636 292 18197220234977566469 12500047 106 18340200779098963020 12532896 13 18268150846950258351 12553582 1 18193548089463406482 13140716 1 18266743669877820249 13681431 1 17616802671438431929 14508225 48 18267010842323603237 15309172 13 18194122906796335057 16945 1 18410562994662450315 17357779 13 18128235978060704919 1741750 31 18268990895271942152 17539 30 18341600564543202591 1813 80 17981906425037900983 19141452 34 17702954776021102951 20361792 2 18052254287058158935 20645476 183 18263356993253910093 20645477 56 18338522945682373672 20711985 344 18339066181588135515 20871999 31 18342168955961887292 21041028 32 18120949553453537995 21160774 45 18335976489932686965 21202864 24 18341910571214553105 21339142 126 18342460391020783999 21426921 1 18410014351371737768 21524375 3 18118120273384852985 22112679 90 18123492710784099825 22224240 67 18270129994362930825 22620623 9 18202003247986198710 2334 1 17905599253144580307 23402539 116 18262235629281015806 23419403 2 17129842049513635457 23557571 272 18272941522513661268 23559900 14 18200873956168301082 2748010 2 17978489147398903473 3071541 250 17902517321819886875 394222 165 17683240261651148240 458136 41 17837500652639086201 559249 180 18264482881067531474 573450 72 18261380132336431074 58779409 54 18340472435316107575 59755656 520 18198629826016427401 6049 1 17988634259621165232 68521 5 18335700593606680435 7364860 26 17187285115552647699 7615 1 17749656446848405864 81228 2 18337942489468316065 9925002 15 18115604749794869509 > <PUBCHEM_SHAPE_MULTIPOLES> 333.13 7.21 3.5 1.18 13.47 0 -0.35 0 -0.84 -6.12 -0.48 -0.55 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 674.294 > <PUBCHEM_SHAPE_VOLUME> 195.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0901: 3,5-Diisopropylphenyl methylcarbamate
