search_macro/macrolactone_ring_results_complete/macrolactone_ring20_complete.csv

1	num_bonds	num_atoms	_original_file	_batch_id	mol_weight	smiles	_source_file	inchi	num_rings	_ring_size
2	87	83			1186.6498893960002	COCCCC1OC(O)(C(C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(OC3OC(C)C(OC)C(O)C3O)C(C)C=C(CO)C=C(OC)C=C(C)C(=O)O2)C(OC)C(O)C1(C)OC1CC(O)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1		InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3	5
3	24	24			344.147117728	O=C1CCCCC(=O)OCCOC(=O)CCCCC(=O)OCCO1		InChI=1S/C16H24O8/c17-13-5-1-2-6-14(18)22-11-12-24-16(20)8-4-3-7-15(19)23-10-9-21-13/h1-12H2	1
4	87	83			1186.649889396	COCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)C=C(CO)C=C(OC)C=C(C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1		InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3/t33?,35-,36-,37-,38-,41?,42+,43?,44?,45-,46+,47+,48-,49-,50?,51-,52-,53-,54-,55-,57-,58-,59-,60+/m1/s1	5
5	59	54			757.3720493400001	[H][C@@]1(CC)C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1		InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1	6
6	58	53			757.37204934	CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1		InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1	6
7	67	64			904.445650716	CCCC=CC=CC(=O)O[C@H]1C(=CC(=O)OC)C[C@H]2CC([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4CC(=CC(=O)OC)C[C@H](C=CC(C)(C)[C@]1(O)O2)O4)O3		InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/t28-,32-,33+,34+,35-,36+,37?,38+,43+,46+,47-/m1/s1	4
8	24	24			344.14711772799996	O=C1CCC(=O)OCCCCOC(=O)CCC(=O)OCCCCO1		InChI=1S/C16H24O8/c17-13-5-6-15(19)23-11-3-4-12-24-16(20)8-7-14(18)22-10-2-1-9-21-13/h1-12H2	1
9	55	52			768.1643755759999	N[C@H]1CC(=O)N2CCC(c3ccc(F)cc3)(CC2)NC(=O)c2cccc(c2)S(=O)(=O)N(c2ccccc2Cl)CC=CCOC1=O.O=C(O)C(F)(F)F		InChI=1S/C32H32ClFN4O6S.C2HF3O2/c33-26-8-1-2-9-28(26)38-16-3-4-19-44-31(41)27(35)21-29(39)37-17-14-32(15-18-37,23-10-12-24(34)13-11-23)36-30(40)22-6-5-7-25(20-22)45(38,42)43;3-2(4,5)1(6)7/h1-13,20,27H,14-19,21,35H2,(H,36,40);(H,6,7)/t27-;/m0./s1	6
10	22	22			316.188588616	O=C1CCCCCCCCC(=O)OCCOCCOCCO1		InChI=1S/C16H28O6/c17-15-7-5-3-1-2-4-6-8-16(18)22-14-12-20-10-9-19-11-13-21-15/h1-14H2	1