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- Date: 2024
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platensimycin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/platensimycin.html13 Jul 2024: c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24) ... 32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+, -
Calculation of DP4
https://www-jmg.ch.cam.ac.uk/tools/nmr/DP4/15 Jul 2024: Goodman Group, 2005-2017; privacy; last updated September 20, 2017. -
notes for new users
https://www-jmg.ch.cam.ac.uk/cil/SGTL/newuser.html13 Jul 2024: As a rough guide, try not to use more than 20 Mb of disk space. -
publications
https://www-jmg.ch.cam.ac.uk/publications/13 Jul 2024: C. Gong, K. R. Przybylak, J. M. Goodman. Computational Toxicology 2021, 20, 100183. ... Tetrahedron Asymmetry 2009, 20, 449-456. DOI: 10.1016/j.tetasy.2009.02.007. -
c70
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c70.html13 Jul 2024: 16%20)C%21=C%22C%23=C(C%24=C%21C%19=C%25C%26=C%24C%27=C6C%11=C%26C%28=C%10C%12=C%15C%20=C% ... 4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28- -
dracorubin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/dracorubin.html13 Jul 2024: 20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10- ... 18,10,17,13,20,34,36,12,24,19/E:(5,6)(7,8)(9,10)(11,12)/it:im/rA:37nCCCCCCCCCCCOCCCCCCOCCCCOCCCCCCCCCOCOC/rB:d1;s2;d3;s4;s1d5;s4;d7; -
macroModel atom types
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mmod_atomtypes.html13 Jul 2024: 6 OH1,OH2 OS,OH 17 OA United atom OH OH1E 18 OM O- (alkoxide, carboxylate) 25 OC 19 OW United atom H2O - Water OH2E 20 21 22 23 O0 Any ... Z0 Special Atom to be defined 63 Lp Lone Electron Pair 20 LP 64 00 Any Atom 0 Note: 00 atoms stored as type 0 in -
9,10 dimethoxy[7]helicene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/helicene.html13 Jul 2024: 2)18-16-22-14-12-20-8-4-6-10-24(20)28(22)30/h3-18H,1-2H3. ... 10,1,2,5,4,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23, -
glabrescol
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/glabrescol.html13 Jul 2024: 22(33-21)28(6)18-14-24(37-28)30(8)16-12-20(35-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20-, ... 9,25,1,15,12,20,7,27,6,17,10,22,4,30,33,16,26,5,21,11/E:(1,2,3,4)(5,6)(7,8)(9,10)( -
abietic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/abietic_acid.html13 Jul 2024: InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13, ... 16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1. -
DNA - AT base pair
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/dna_atpair.html13 Jul 2024: 8)7-1-5(16)6(21-7)2-20-22(17,18)19;1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8) ... 34,31,24,25,47,26,29,23;20,11,21,6,19,9,7,12,17,14,16,13,10,18,15,1,3,4,5,8,2/E:(17, -
laulimalide
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/laulimalide.html13 Jul 2024: 3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4-6,9-12,20,22-28,30-32H,3,7-8, ... AuxInfo=1/0/N:31,42,33,20,13,21,6,19,14,24,23,30,27,3,28,11,1,9,29,10,2,5,25,12,22,18,8, -
amphidinoketide I
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/amphidinoketideI.html13 Jul 2024: C(C)CC(=O)C(C)CC(=O)CCC(=O)C=C(C)C. InChI. ... 24(28)19(5)15-22(26)12-11-21(25)13-17(2)3/h7,13,18-20H,1,8-12,14-16H2,2-6H3/t18-,19+,20+/m0/s1. -
erythromycin
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/erythromycin.html13 Jul 2024: C)O. InChI. ... 28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21+,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35-,36?,37-/m1/s1. -
zolpidem
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/zolpidem.html13 Jul 2024: InChI=1/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10, ... 12H,11H2,1-4H3. -
c60
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c60.html13 Jul 2024: 13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43- ... AuxInfo=1/0/N:1,2,12,6,7,34,3,19,5,11,4,18,16,36,10,32,8,35,9,20,17,21,33,41,13,38,29, -
taxol
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/taxol.html13 Jul 2024: 54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38, ... AuxInfo=1/1/N:12,27,55,13,14,23,44,61,50,43,45,60,62,49,51,42,46,59,63,48,52,18,3,20,1,26,38, -
artemisinin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/artemisinin.html13 Jul 2024: 13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 ... 6,10,1,3,9,7,13,2,20,8,14,15,16/it:im/rA:22nCCCCCCCOCCCCCOOOCHHOCC/rB:s1;s2;s3;s4;s1s5;s2;N7;s8;s3s9;s1;s11;s12;s7s13; -
arachidonic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/arachidonicacid.html13 Jul 2024: InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13, ... 7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(21,22)/rA:22nCCCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9; -
tamiflu
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/tamiflu.html13 Jul 2024: C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1. InChI. -
cavicularin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cavicularin.html13 Jul 2024: SMILES. InChI. ... 13-25(30)23(21)14-22(17)26(16)27/h1-2,5-10,12-14,28-30H,3-4,11H2. -
RBx11160
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/antimalarial.html13 Jul 2024: O)CC1CCC2(CC1)OOC3(O2)C4CC5CC(C4)CC3C5. InChI. ... AuxInfo=1/1/N:18,20,3,5,2,6,31,24,26,28,29,11,16,4,25,30,23,27,12,17,1,9,19,14,13,10,7, -
pluronic L31
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/l31.html13 Jul 2024: 34-50(10)70-32-48(8)68-30-46(6)66-28-44(4)64-26-42(2)62-24-23-60-20-18-58/h41-58H,17-40H2,1- ... 11,57,14,54,17,51,20,48,23,45,26,42,29,77,9,61,12,58,15,55,18,52,21,49,24,46,27,43,30,78,1, -
dolabriferol
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/dolabriferol.html13 Jul 2024: 1/C21H38O6/c1-9-16(22)12(5)17(23)13(6)20(24)26-19-14(7)18(11(3)4)27-21(25,10-2)15(19)8/h11- ... AuxInfo=1/0/N:17,25,8,9,26,27,20,18,16,24,7,14,12,2,6,15,13,3,1,11,5,22,21,23,19,10,4/ -
siphonarienedione
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/siphonarienedione.html13 Jul 2024: C(C)C(=O)C(C)C(=O)CC. InChI. ... AuxInfo=1/0/N:14,21,15,16,17,19,22,1,13,2,4,6,8,3,5,7,9,11,12,10,20,18/it:im/rA:22nCCCCCCCCCCCCCCCCCOCOCC/rB: -
spongistatin 1
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/spongistatin.html13 Jul 2024: O6)O4)OC(=O)C)O3. InChI. ... 4,46,50,52,24,13,26,53,68,86,78,61,81,11,70,33,44,72,74,71,79,82,3,49,47,20,12,32,27,54/it: -
Trp-cage
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/pdb1l2y.html13 Jul 2024: Literature. Designing a 20-residue protein. Neidigh, J.W., Fesinmeyer, R.M., Andersen, N.H. ... 20-12-32-105-98(103)104)94(150)124-35-15-23-72(124)96(152)125-36-16-24-73(125)95(151)123-34-14-22-71(123) -
DNA (ten base pairs)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/dna10.html13 Jul 2024: O[C@](N%20[C@@](N([H])[C@]([C@@]([C@@]([H])([H])[H])=[C@]%20[H])=O)=O)([H])[C@@]([H])([H])[C@@]%19([H])O[P@](O)(O[C@@]([H])([ ... 66(129-19-39(2)86(138)124-97(129)146)182-55(44)25-173-202(157,158)192-45-12-67(130-20-40(3)87(139)125-98( -
InChIKey Collision
https://www-jmg.ch.cam.ac.uk/data/inchi/13 Jul 2024: InChIKey=. ICXJVZHDZFXYQC-RAZYNMGUSA-N. -
alphabetical list of countries
https://www-jmg.ch.cam.ac.uk/data/c2k/c2knation.html13 Jul 2024: university of cambridge. alphabetical list of countries. c2k - Alphabetical List of Countries. Total number of countries: 138. Total number of departments: 1857. Democratic Republic of the Congo 1. United States of America 642. Zimbabwe 1. Goodman -
countries in order of number of departments
https://www-jmg.ch.cam.ac.uk/data/c2k/c2knumber.html13 Jul 2024: university of cambridge. countries in order of number of departments. c2k - Countries in Order of Number of Departmnets. Total number of countries: 138. Total number of departments: 1857. United States of America 642. Democratic Republic. of the -
index of InChI
https://www-jmg.ch.cam.ac.uk/data/molecules/inchiindex.html13 Jul 2024: university of cambridge. index of InChI. Goodman Group, 2005-2024; privacy; last updated July 13, 2024.
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