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Showing structure for CHEM043240: Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester
21904455 -OEChem-10101914593D 76 79 0 0 0 0 0 0 0999 V2000 5.6104 1.4464 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -3.5331 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 -0.2336 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 0.1751 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.8454 -2.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -3.0833 -2.3683 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -1.5674 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -1.6831 1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 -0.6135 0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 0.5479 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 1.3797 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 -0.8360 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 1.4750 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -1.0931 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 2.1176 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -1.3715 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 1.8240 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 1.3217 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -1.4337 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 1.8838 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -1.9011 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 2.8643 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -2.6145 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 2.6560 3.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 2.0683 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 -2.6765 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 2.7157 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -3.1078 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 2.8396 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 -3.2668 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 3.1019 2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -1.4495 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 2.3645 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -2.3759 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -2.2634 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 1.8759 -2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 3.7293 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 2.4248 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -2.0217 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 0.1593 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 0.9160 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 2.1940 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.8953 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 1.4726 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 0.7687 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -1.0399 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 1.6245 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 3.4707 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -3.0757 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 2.9520 4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5918 2.0570 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 -3.1894 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 3.0700 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -4.0160 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 3.4238 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -4.2359 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 3.7494 3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -0.4230 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 -2.1364 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -1.5333 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -0.6261 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -1.8109 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -3.3392 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -0.7245 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 1.0308 -2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 2.6753 -3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7155 1.5725 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 3.6772 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 4.0610 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 4.4919 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 2.4721 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 3.3162 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 1.5781 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -2.4682 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2551 -2.4768 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 -0.1646 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 40 1 0 0 0 0 2 34 2 0 0 0 0 3 40 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 28 2 0 0 0 0 7 21 1 0 0 0 0 7 34 1 0 0 0 0 7 61 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 64 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 25 2 0 0 0 0 18 45 1 0 0 0 0 19 26 2 0 0 0 0 19 46 1 0 0 0 0 20 27 2 0 0 0 0 20 47 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 48 1 0 0 0 0 23 30 2 0 0 0 0 23 49 1 0 0 0 0 24 31 2 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 35 39 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21904455 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 28 10 53 32 24 18 40 2 23 9 38 20 50 47 17 51 7 52 26 21 49 43 42 19 8 37 44 35 27 4 46 15 30 12 36 6 41 5 48 29 11 31 16 14 33 25 34 22 3 39 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 57 1 -0.43 10 0.8 11 -0.14 12 -0.14 13 -0.14 14 -0.07 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.26 33 0.28 34 0.69 35 0.3 39 0.3 4 -0.85 40 0.78 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.71 61 0.37 64 0.37 7 -0.49 76 0.37 8 -0.73 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 4 33 36 37 38 hydrophobe 5 5 6 14 21 28 rings 6 11 15 18 22 25 29 rings 6 12 16 19 23 26 30 rings 6 13 17 20 24 27 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <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> 18 > <PUBCHEM_CONFORMER_ID> 014E3C4700000001 > <PUBCHEM_MMFF94_ENERGY> 149.2117 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.025 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18191583253694532035 10906281 52 18058743381826788513 11007060 377 17101481251446297294 11513181 2 17057248727278274406 11578080 2 17895205376301009833 12788726 201 18058750112088104992 13911987 19 18059571352542063117 140371 6 18125724478427334883 14415361 192 18120673554396943581 15001296 14 18410296900412565168 15513586 35 18265336285982838968 20764821 26 17987215859630188712 23559900 14 18193562164403538010 3298306 158 18411695499949867425 3493558 16 18187088342680285125 44880168 125 12757439293802184568 469060 322 17533515662003795036 5265222 85 17619618529287276096 57527585 21 17702956820583343289 > <PUBCHEM_SHAPE_MULTIPOLES> 775.69 12.81 5.27 2.85 16.84 0.32 -0.32 -7.41 3.81 0.05 -0.34 -1.23 -0.58 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1681.811 > <PUBCHEM_SHAPE_VOLUME> 421.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043240: Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester
