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platensimycin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/platensimycin.html6 May 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+, -
notes for new users
https://www-jmg.ch.cam.ac.uk/cil/SGTL/newuser.html6 May 2024: As a rough guide, try not to use more than 20 Mb of disk space. -
Calculation of DP4
https://www-jmg.ch.cam.ac.uk/tools/nmr/DP4/3 May 2021: Goodman Group, 2005-2017; privacy; last updated September 20, 2017. -
Chemical Informatics Letters
https://www-jmg.ch.cam.ac.uk/CIL/cil_v9n2.html21 Apr 2013: Instead AES should be used (FIPS197 PDF). (20). -
c70
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c70.html6 May 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.html6 May 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.html6 May 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.html6 May 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.html6 May 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.html6 May 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. -
laulimalide
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/laulimalide.html6 May 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, -
DNA - AT base pair
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/dna_atpair.html6 May 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, -
amphidinoketide I
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/amphidinoketideI.html6 May 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.html6 May 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.html6 May 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.html6 May 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, -
artemisinin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/artemisinin.html6 May 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; -
Chemical Informatics Letters
https://www-jmg.ch.cam.ac.uk/CIL/cil_v7n3.html21 Apr 2013: Chemical Informatics Letters. Volume 7, Issue 3; September 2003. Editor: Jonathan M Goodman. 25). Element 110 is named darmstadtium on August 16th 2003. Element 110, discovered at GSI in Darmstadt, is officially called darmstadtium. American -
taxol
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/taxol.html6 May 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, -
https://www-jmg.ch.cam.ac.uk/CIL/rss/cil.xml
https://www-jmg.ch.cam.ac.uk/CIL/rss/cil.xml24 Aug 2007: It has been applied to the Beilstein database to show. (20) British PhD Theses http://www-jmg.ch.cam.ac.uk/CIL/cil_v15n2.html#20 How can you find out -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexH.html24 Aug 2007: Open health standards (Chem. Inf. Lett. 2005, 10, #2, 20). Heat. ... Google hosting for open source (Chem. Inf. Lett. 2006, 13, #2, 20). -
5) The BATCH Submission Procedure.
https://www-jmg.ch.cam.ac.uk/cil/SGTL/xed/xbt_ast.html8 Nov 2010: You may specify a time in the following format: '14:30' (to start at 2.30 pm today) or '18.20 May 31' (to start at 6.20 pm on May -
Rubidium
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/rubidium.html7 Jun 2011: 0.5 - 5. Liver / p.p.m. : 20 - 70. ... Muscle / p.p.m. : 20 - 70. Daily dietary intake : 1.5 - 6 mg. -
Sn Tin Atomic number : 50 Relative atomic mass ...
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/tin.html7 Jun 2011: Total mass of element. in average (70 kg) person : 20 mg. -
Neon
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/neon.html7 Jun 2011: C = 12.0000) : 20.1797. P H Y S I C A L D A T A. -
APPENDIX 2 XED/COSMIC ATOM TYPES XED/Cosmic Atom Types - ...
https://www-jmg.ch.cam.ac.uk/cil/SGTL/xed/xa2_typ.html8 Nov 2010: I. single. 1. xx. 20. Metal. User defined. x. 0. 21. -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexR.html24 Aug 2007: Centre International de Recherche Scientifique [CIRS] (Chem. Inf. Lett. 2004, 8, #2, 20). ... ACS electronic reprint policy (Chem. Inf. Lett. 2006, 12, #2, 20). -
Osmium
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/osmium.html7 Jun 2011: Group 8 transition metal. Density / kg m. -3. : 22 590 [293 K]; 20 100 [liquid at m.p.]. -
arachidonic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/arachidonicacid.html6 May 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.html6 May 2024: C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1. InChI. -
Archive: Chemical Informatics Letters
https://www-jmg.ch.cam.ac.uk/CIL/archive/vol14.html3 Jul 2007: Chemical Informatics Letters. Editor:Volume 14. (1). Computational Crystallography Toolbox. The Computational Crystallography Toolbox is an open source component of the PHENIX (Python-based Hierarchical ENvironment for Integrated Xtallography) -
cavicularin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cavicularin.html6 May 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.html6 May 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.html6 May 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, -
Chemical Informatics Letters
https://www-jmg.ch.cam.ac.uk/CIL/cil_v1n5.html21 Apr 2013: A new 'Personal Portal to Science' launched on September 27th, 2000, which includes over 20 000 journals in its database. -
dolabriferol
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/dolabriferol.html6 May 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.html6 May 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: -
https://www-jmg.ch.cam.ac.uk/data/solubility/s032.txt
https://www-jmg.ch.cam.ac.uk/data/solubility/s032.txt15 Apr 2008: name SMILES InChI Acebutolol CC(C)NCC(O)COC1=C(C(C)=O)C=C(NC(CCC)=O)C=C1 ... 8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20, -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexO.html24 Aug 2007: Google hosting for open source (Chem. Inf. Lett. 2006, 13, #2, 20). ... Open health standards (Chem. Inf. Lett. 2005, 10, #2, 20). -
Cobalt
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/cobalt.html7 Jun 2011: 4. Earth's crust / p.p.m. : 20. Residence time / years : 40. -
Barium
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/barium.html7 Jun 2011: 3. Pacific surface : 4.7 10. -3. Pacific deep : 20.0 10. -
Iodine
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/iodine.html7 Jun 2011: in average (70 kg) person : 12 - 20 mg. -
APPENDIX 3 XEDs - THEIR MEANING & USE EXtended ...
https://www-jmg.ch.cam.ac.uk/cil/SGTL/xed/xa3_4.html8 Nov 2010: If flexible rings are present, it is first subjected to a chosen number of torsional dynamics cycles, each over 1000 cycles with a structure collection at 20 cycles t a temperature -
Lithium
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/lithium.html7 Jun 2011: Earth's crust / p.p.m. : 20. Residence time / years : 2 10. -
Niobium
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/niobium.html7 Jun 2011: Earth's crust / p.p.m. : 20. Residence time / years : n.a. -
Iridium
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/iridium.html7 Jun 2011: Group 9 transition metal. Density / kg m. -3. : 22 560 [290 K]; 20 000 [liquid at m.p.]. -
Calcium
https://www-jmg.ch.cam.ac.uk/resources/misc/weii/calcium.html7 Jun 2011: Ca. Calcium. Atomic number : 20. Relative atomic mass (. 12. -
spongistatin 1
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/spongistatin.html6 May 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: -
100 data
https://www-jmg.ch.cam.ac.uk/data/solubility/soldataswap.xls5 Aug 2008: 2. 0.15616. 20.3495. 0.871933. 747. 585.4. N(C)CCCC12c3c(C(c4ccccc14)CC2)cccc3. ... 26-27H,(H,19,22)(H,24,25)/b21-20+. sulfathiazole. 25.59. -
Archive: Chemical Informatics Letters
https://www-jmg.ch.cam.ac.uk/CIL/archive/vol12.html27 Jul 2006: Chemical Informatics Letters. Editor:Volume 12. (1). Open Access and the Royal Society. Forty six Fellows of the Royal Society have signed an open letter to the President expressing concern about the Society's statement on open access. The
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