EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN([C@@H]1C[C@@H]([C@H]([C@H](C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)F)OC3CCC[C@H](O3)CN)N)C(=O)[C@H](CCN)O
InChI: InChI=1S/C23H44FN5O9/c1-29(22(34)13(31)5-6-25)12-7-11(27)20(37-15-4-2-3-10(8-26)35-15)16(24)21(12)38-23-19(33)17(28)18(32)14(9-30)36-23/h10-21,23,30-33H,2-9,25-28H2,1H3/t10-,11-,12+,13-,14+,15?,16+,17-,18+,19+,20+,21?,23-/m0/s1
SMILES: C1C=C(C[C@@H]([C@@H]1C(=O)[O-])C(=O)NC2=C(C=CC(=C2)Cl)Cl)Cl
InChI: InChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-12-6-8(16)2-4-11(12)17/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/p-1/t9-,10+/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=COC5=C(C4)C=C(C=C5)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C32H21BrCl2F6N2O6/c33-12-42-27(47)29(34)10-21-19(24(30(29,35)28(42)48)14-5-13-6-18(44)1-4-22(13)49-11-14)2-3-20-23(21)26(46)43(25(20)45)17-8-15(31(36,37)38)7-16(9-17)32(39,40)41/h1-2,4,6-9,11,20-21,23-24,44H,3,5,10,12H2/t20-,21+,23-,24-,29+,30-/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@H]([C@]1(CO2)C3=CC=C(C=C3)F)C/C=C\CCCC(=O)O)COC4=CC=CC=C4
InChI: InChI=1S/C26H29FO4/c27-20-14-12-19(13-15-20)26-16-24(31-18-26)22(17-30-21-8-4-3-5-9-21)23(26)10-6-1-2-7-11-25(28)29/h1,3-6,8-9,12-15,22-24H,2,7,10-11,16-18H2,(H,28,29)/b6-1-/t22-,23-,24-,26-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C(=O)C=NC4=C3N=C(N=C4OCC5=CC=CC=C5)/N=C/N(C)C)OC(=O)C6=CC=C(C=C6)C
InChI: InChI=1S/C37H36N6O7/c1-23-10-14-26(15-11-23)35(45)48-21-29-28(50-36(46)27-16-12-24(2)13-17-27)18-31(49-29)43-30(44)19-38-32-33(43)40-37(39-22-42(3)4)41-34(32)47-20-25-8-6-5-7-9-25/h5-17,19,22,28-29,31H,18,20-21H2,1-4H3/b39-22+/t28-,29+,31+/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@@H]1CC[C@H]([C@H]2CC(=O)NCC3=CC=CS3)O)(C)CO)O
InChI: InChI=1S/C20H31NO4S/c1-19-8-7-17(24)20(2,12-22)16(19)6-5-15(23)14(19)10-18(25)21-11-13-4-3-9-26-13/h3-4,9,14-17,22-24H,5-8,10-12H2,1-2H3,(H,21,25)/t14-,15-,16-,17-,19+,20+/m1/s1
SMILES: CC(=O)[C@@]12CC=CC[C@@H]1C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C
InChI: InChI=1S/C25H34O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h4-5,14,18,20-22H,6-13,15H2,1-3H3/t18-,20-,21+,22+,23+,24+,25+/m1/s1
SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)COCC2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C24H31NO3/c1-24(2,3)28-23(26)25-15-21(14-19-10-6-4-7-11-19)22(16-25)18-27-17-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3/t21-,22+/m0/s1
SMILES: CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OC(C)CCCCC[C@@H]4C[C@@H]5CC[C@H]6N5C(=N4)N[C@H](C6)C)C)N1
InChI: InChI=1S/C37H64N6O2/c1-5-6-7-8-9-10-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H,38,40)(H,39,41)/t25-,26?,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](CC(=O)NC2=C1)C3=CC4=C(C=C3)OCO4)C
InChI: InChI=1S/C18H19NO4/c1-18(2)7-12-17(13(20)8-18)11(6-16(21)19-12)10-3-4-14-15(5-10)23-9-22-14/h3-5,7,11,17H,6,8-9H2,1-2H3,(H,19,21)/t11-,17-/m1/s1
SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@H]([C@H]([C@@H]5O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2
InChI: InChI=1S/C30H31N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,25-28,37-39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)/t18-,19-,25+,26-,27-,28-/m0/s1
SMILES: C1C[C@@H]2[C@@H]3[C@@H]([C@H]([NH+]2C1)C(=O)C4=CC=C(C=C4)Cl)C(=O)N(C3=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C22H18ClFN2O3/c23-13-5-3-12(4-6-13)20(27)19-18-17(16-2-1-11-25(16)19)21(28)26(22(18)29)15-9-7-14(24)8-10-15/h3-10,16-19H,1-2,11H2/p+1/t16-,17-,18+,19+/m1/s1
SMILES: C/C(=C\C[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)/SC4=CC=CC=C4
InChI: InChI=1S/C24H28O4S/c1-17(29-19-12-8-5-9-13-19)14-15-20-21(25-16-18-10-6-4-7-11-18)22-23(26-20)28-24(2,3)27-22/h4-14,20-23H,15-16H2,1-3H3/b17-14+/t20-,21+,22-,23-/m1/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)N2CCOCC2)C3=CC4=C(C=C3)OCO4)CCCO
InChI: InChI=1S/C22H29NO7/c1-2-27-22-16(4-3-9-24)17(15-5-6-18-19(12-15)29-14-28-18)13-20(30-22)21(25)23-7-10-26-11-8-23/h5-6,12-13,16-17,22,24H,2-4,7-11,14H2,1H3/t16-,17-,22-/m0/s1
SMILES: CCOC(=O)CC(=O)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H23NO9/c1-4-25-14(22)9-13(21)15-16(17-18(27-15)29-19(2,3)28-17)26-10-11-5-7-12(8-6-11)20(23)24/h5-8,15-18H,4,9-10H2,1-3H3/t15-,16+,17-,18-/m1/s1
SMILES: CC1(O[C@H]2[C@H](O1)[C@@H](O[C@@H]3[C@@H]2OC(O3)(C)C)C(=O)NNC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C19H24N2O7/c1-18(2)25-11-12(26-18)14-17(28-19(3,4)27-14)24-13(11)16(23)21-20-15(22)10-8-6-5-7-9-10/h5-9,11-14,17H,1-4H3,(H,20,22)(H,21,23)/t11-,12-,13+,14+,17-/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)COP(=O)(SC4=CC=CC=C4)SC5=CC=CC=C5)C
InChI: InChI=1S/C24H29O7PS2/c1-23(2)28-19-18(27-22-21(20(19)29-23)30-24(3,4)31-22)15-26-32(25,33-16-11-7-5-8-12-16)34-17-13-9-6-10-14-17/h5-14,18-22H,15H2,1-4H3/t18-,19+,20+,21-,22-/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)O)O)NC(=O)C
InChI: InChI=1S/C36H46N2O9/c1-22(2)20-29(37-23(3)39)34(42)38-31-33(41)32(40)30(47-35(31)45-6)21-46-36(24-10-8-7-9-11-24,25-12-16-27(43-4)17-13-25)26-14-18-28(44-5)19-15-26/h7-19,22,29-33,35,40-41H,20-21H2,1-6H3,(H,37,39)(H,38,42)/t29-,30+,31+,32+,33+,35-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)NC(=O)C
InChI: InChI=1S/C21H31N3O4S/c1-15-5-3-4-6-20(15)23-21(26)17-7-9-19(10-8-17)29(27,28)24-13-11-18(12-14-24)22-16(2)25/h7-10,15,18,20H,3-6,11-14H2,1-2H3,(H,22,25)(H,23,26)/t15-,20+/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NCCC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C24H25NO3/c26-23(21-18-11-12-19(15-18)22(21)24(27)28)25-14-13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,25,26)(H,27,28)/t18-,19+,21-,22+/m1/s1
SMILES: COC1=C(C=C(C=C1)CNC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)OC
InChI: InChI=1S/C20H27NO5/c1-24-17-6-4-14(9-18(17)25-2)11-21-19(22)12-26-20(23)10-16-8-13-3-5-15(16)7-13/h4,6,9,13,15-16H,3,5,7-8,10-12H2,1-2H3,(H,21,22)/t13-,15-,16-/m0/s1
SMILES: CCCC(CCC)(CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC)O
InChI: InChI=1S/C32H54O4/c1-7-16-32(35,17-8-2)20-10-19-31(5,36-6)29-15-14-27-24(11-9-18-30(27,29)4)12-13-25-21-26(33)22-28(34)23(25)3/h12-13,26-29,33-35H,3,7-11,14-22H2,1-2,4-6H3/b24-12+,25-13-/t26-,27+,28+,29+,30+,31+/m1/s1
SMILES: CC1CN(C(=O)C1C(=O)O[C@H]2[C@@H]3CC[C@]([C@H]2C4=CC=CC5=CC=CC=C54)(C3(C)C)C)C6=CC=C(C=C6)OC
InChI: InChI=1S/C33H37NO4/c1-20-19-34(22-13-15-23(37-5)16-14-22)30(35)27(20)31(36)38-29-26-17-18-33(4,32(26,2)3)28(29)25-12-8-10-21-9-6-7-11-24(21)25/h6-16,20,26-29H,17-19H2,1-5H3/t20?,26-,27?,28-,29-,33+/m0/s1
SMILES: CCN(CC)C1=NC=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O
InChI: InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3/t8-,10+,11-,14+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.N.N.N
InChI: InChI=1S/C47H84O16P2.3H3N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56;;;/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56);3*1H3/b13-11-,19-17-,24-22-,30-28-;;;/t39-,42+,43+,44-,45-,46-,47+;;;/m0.../s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C[C@@H]3C[C@@H](CC[C@H]3C2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)NC(=O)OCC(=O)O)C(=O)O1
InChI: InChI=1S/C29H31FN2O6/c1-16-27-24(10-7-21-6-5-18(14-31-21)17-3-2-4-20(30)11-17)23-9-8-22(32-29(36)37-15-26(33)34)12-19(23)13-25(27)28(35)38-16/h2-7,10-11,14,16,19,22-25,27H,8-9,12-13,15H2,1H3,(H,32,36)(H,33,34)/b10-7+/t16-,19+,22-,23-,24?,25-,27+/m1/s1
SMILES: COC1=CC(=C(C=C1)C2=NN=C(O2)SCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)OC
InChI: InChI=1S/C21H27N3O4S/c1-26-16-7-8-17(18(11-16)27-2)20-22-23-21(28-20)29-13-19(25)24-10-9-14-5-3-4-6-15(14)12-24/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3/t14-,15-/m0/s1
SMILES: CC(C)(C)OC(=O)N([C@@H](CCC[C@@H]1C(=O)O[C@H]([C@H](N1C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O)[C@@H](C5=CC=CC=C5)[C@@H](C6=CC=CC=C6)O
InChI: InChI=1S/C48H50N2O9/c1-48(2,3)59-47(56)49(40(34-22-11-5-12-23-34)42(51)36-26-15-7-16-27-36)38(44(52)53)30-19-31-39-45(54)58-43(37-28-17-8-18-29-37)41(35-24-13-6-14-25-35)50(39)46(55)57-32-33-20-9-4-10-21-33/h4-18,20-29,38-43,51H,19,30-32H2,1-3H3,(H,52,53)/t38-,39+,40-,41+,42+,43-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=C(C(=CC=C6)F)O
InChI: InChI=1S/C31H20F7NO5/c1-12-7-22(40)20-11-19-16(23(25(20)26(12)41)17-3-2-4-21(32)27(17)42)5-6-18-24(19)29(44)39(28(18)43)15-9-13(30(33,34)35)8-14(10-15)31(36,37)38/h2-5,7-10,18-19,23-24,42H,6,11H2,1H3/t18-,19+,23+,24-/m0/s1
SMILES: CC1=CC(=CC(=C1)NC(=O)[C@@H](CC2=CC=CC=C2)N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)C
InChI: InChI=1S/C26H28N2O3/c1-15-10-16(2)12-20(11-15)27-24(29)21(13-17-6-4-3-5-7-17)28-25(30)22-18-8-9-19(14-18)23(22)26(28)31/h3-7,10-12,18-19,21-23H,8-9,13-14H2,1-2H3,(H,27,29)/t18-,19-,21+,22-,23-/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2CC(=O)NC4=CC=CC(=C4N)C(=O)OC)CCC5[C@@]3(C=CC(=O)N5C)C
InChI: InChI=1S/C29H39N3O4/c1-28-14-12-21-18(9-11-23-29(21,2)15-13-25(34)32(23)3)20(28)10-8-17(28)16-24(33)31-22-7-5-6-19(26(22)30)27(35)36-4/h5-7,13,15,17-18,20-21,23H,8-12,14,16,30H2,1-4H3,(H,31,33)/t17-,18?,20?,21?,23?,28-,29-/m1/s1
SMILES: C[C@]1([C@@H]2[C@H]1ON=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI: InChI=1S/C17H14N2O3/c1-17(12-5-3-2-4-6-12)14-15(18-22-16(14)17)11-7-9-13(10-8-11)19(20)21/h2-10,14,16H,1H3/t14-,16+,17+/m0/s1
SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O.COC(CO)(CO)N
InChI: InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;1-8-4(5,2-6)3-7/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-7H,2-3,5H2,1H3/t15-,16+,17+,18-,19+;/m0./s1
SMILES: C[C@H]1[C@H](C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N1)NC(=O)/C=C/CCC(C)C)CC(C)C)O
InChI: InChI=1S/C23H40N4O5/c1-14(2)9-6-7-11-19(28)26-17-10-8-12-24-21(30)18(13-15(3)4)27-23(32)20(29)16(5)25-22(17)31/h7,11,14-18,20,29H,6,8-10,12-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32)/b11-7+/t16-,17-,18-,20+/m0/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)N6C=CN=C6)N=[N+]=[N-]
InChI: InChI=1S/C31H27N7O4/c32-36-35-27-25(42-29(28(27)37-19-17-33-21-37)38-18-16-26(39)34-30(38)40)20-41-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,21,25,27-29H,20H2,(H,34,39,40)/t25-,27-,28-,29-/m1/s1
SMILES: CC(C)S(=O)(=O)N[C@H]1CCC[C@H]1C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O
InChI: InChI=1S/C21H25NO4S/c1-14(2)27(25,26)22-20-5-3-4-19(20)17-10-6-15(7-11-17)16-8-12-18(13-9-16)21(23)24/h6-14,19-20,22H,3-5H2,1-2H3,(H,23,24)/t19-,20-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=CC=CC=C5)CSC6=NC=CC=N6
InChI: InChI=1S/C37H35N3O4S/c1-25-33(24-45-37-38-18-7-19-39-37)43-36(44-34(25)28-16-14-26(23-41)15-17-28)32-13-6-12-31(21-32)30-11-5-8-27(20-30)22-40-35(42)29-9-3-2-4-10-29/h2-21,25,33-34,36,41H,22-24H2,1H3,(H,40,42)/t25-,33+,34+,36+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/I)CO)OC(=O)C3=CN=CC=C3
InChI: InChI=1S/C17H16IN3O6/c18-4-3-11-8-21(17(25)20-15(11)23)14-6-12(13(9-22)26-14)27-16(24)10-2-1-5-19-7-10/h1-5,7-8,12-14,22H,6,9H2,(H,20,23,25)/b4-3+/t12-,13+,14+/m0/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)N(C)CCC#N)C(=O)NC2=CC=CC(=C2)C(=O)OCC
InChI: InChI=1S/C23H32N4O4/c1-4-17-16-27(13-10-18(17)15-21(28)26(3)12-7-11-24)23(30)25-20-9-6-8-19(14-20)22(29)31-5-2/h6,8-9,14,17-18H,4-5,7,10,12-13,15-16H2,1-3H3,(H,25,30)/t17-,18-/m0/s1
SMILES: CCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O/C(=C/[N+]#N)/O)OC(=O)CCC
InChI: InChI=1S/C30H40N2O9/c1-7-9-21(33)39-15-18-12-19-24-27(5,6)30(24,41-22(34)10-8-2)26(40-23(35)14-32-31)17(4)29(19,38)20-11-16(3)25(36)28(20,37)13-18/h11-12,14,17,19-20,24,26,37-38H,7-10,13,15H2,1-6H3/p+1/b23-14+/t17-,19+,20-,24-,26-,28-,29-,30-/m1/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C(=O)OC
InChI: InChI=1S/C35H27Cl2F3N4O8/c1-51-25-12-18(45)7-8-20(25)27-19-9-10-21-26(31(48)43(29(21)46)33(50)52-2)22(19)13-23-30(47)44(32(49)34(23,27)15-3-5-17(36)6-4-15)42-28-24(37)11-16(14-41-28)35(38,39)40/h3-9,11-12,14,21-23,26-27,45H,10,13H2,1-2H3,(H,41,42)/t21-,22+,23-,26-,27+,34+/m0/s1
SMILES: CCCCCC[C@H]1C[C@@]2([C@H](CCC2[C@]3(C1C4=C(CC3)C=C(C=C4)S(=O)(=O)N)C=C)O)C
InChI: InChI=1S/C26H39NO3S/c1-4-6-7-8-9-19-17-25(3)22(12-13-23(25)28)26(5-2)15-14-18-16-20(31(27,29)30)10-11-21(18)24(19)26/h5,10-11,16,19,22-24,28H,2,4,6-9,12-15,17H2,1,3H3,(H2,27,29,30)/t19-,22?,23-,24?,25-,26-/m0/s1
SMILES: COC1([C@]2([C@@H]3CCC[C@@H]3[C@@]1([C@](C2=O)(CC=C)O)Br)Br)OC
InChI: InChI=1S/C15H20Br2O4/c1-4-8-12(19)11(18)13(16)9-6-5-7-10(9)14(12,17)15(13,20-2)21-3/h4,9-10,19H,1,5-8H2,2-3H3/t9-,10+,12-,13-,14+/m1/s1
SMILES: C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C(C(C(=O)NC2=O)(C)Br)OC)N=[N+]=[N-])OC3=CC=CC=C3
InChI: InChI=1S/C21H28BrN6O9P/c1-12(17(29)33-3)26-38(32,37-13-8-6-5-7-9-13)35-11-15-14(25-27-23)10-16(36-15)28-19(34-4)21(2,22)18(30)24-20(28)31/h5-9,12,14-16,19H,10-11H2,1-4H3,(H,26,32)(H,24,30,31)/t12-,14-,15+,16+,19?,21?,38?/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@H](C[C@H](C(=O)N2C1)Cl)Br
InChI: InChI=1S/C14H25BrClNO2Si/c1-14(2,3)20(4,5)19-9-6-12-10(15)7-11(16)13(18)17(12)8-9/h9-12H,6-8H2,1-5H3/t9-,10+,11-,12-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=C4)C(=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C29H21N3O6/c1-16(33)17-9-11-20(12-10-17)31-28(35)23-24(29(31)36)26(27(34)19-6-4-7-21(15-19)32(37)38)30-14-13-18-5-2-3-8-22(18)25(23)30/h2-15,23-26H,1H3/t23-,24-,25-,26+/m1/s1
SMILES: C1CCC(C1)CCC(=O)N([C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO)C4CCCC4
InChI: InChI=1S/C28H39IN2O5/c29-22-11-5-6-12-24(22)36-25-18-20(28(35)30-15-16-32)17-23(27(25)34)31(21-9-3-4-10-21)26(33)14-13-19-7-1-2-8-19/h5-6,11-12,18-19,21,23,25,27,32,34H,1-4,7-10,13-17H2,(H,30,35)/t23-,25+,27+/m1/s1
SMILES: COC1=COC(=N1)OC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4
InChI: InChI=1S/C17H19N3O4/c1-22-15-9-23-17(20-15)24-12-5-2-10(3-6-12)16(21)19-14-8-11-4-7-13(14)18-11/h2-3,5-6,9,11,13-14,18H,4,7-8H2,1H3,(H,19,21)/t11-,13+,14-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)C2=CC(=C(C=C2)OCC(=O)N)OC
InChI: InChI=1S/C19H28N4O4S/c1-11-5-4-6-14(12(11)2)21-19(28)23-22-18(25)13-7-8-15(16(9-13)26-3)27-10-17(20)24/h7-9,11-12,14H,4-6,10H2,1-3H3,(H2,20,24)(H,22,25)(H2,21,23,28)/t11-,12+,14+/m0/s1
SMILES: C[C@H]1[C@@H](OC2=CC(=C(C(=C12)C)O)OC)C3=CC=C(C=C3)OC.C[C@H]1[C@@H](OC2=CC(=C(C(=C12)C)O)OC)C3=CC(=CC=C3)OC
InChI: InChI=1S/2C18H20O4/c1-10-16-11(2)18(12-5-7-13(20-3)8-6-12)22-14(16)9-15(21-4)17(10)19;1-10-16-11(2)18(12-6-5-7-13(8-12)20-3)22-14(16)9-15(21-4)17(10)19/h2*5-9,11,18-19H,1-4H3/t2*11-,18-/m11/s1
SMILES: CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O[C@@H](CCNC)C4=CC=CS4)C
InChI: InChI=1S/C20H29NO7S/c1-18(2)23-11-13-15(26-18)16-20(25-13,28-19(3,4)27-16)17(22)24-12(8-9-21-5)14-7-6-10-29-14/h6-7,10,12-13,15-16,21H,8-9,11H2,1-5H3/t12-,13-,15+,16-,20+/m0/s1
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)ONC5=O
InChI: InChI=1S/C28H35N3O9S/c1-17(2)14-31(41(35,36)19-8-9-24-21(13-19)26(33)30-40-24)15-23(32)22(12-18-6-4-3-5-7-18)29-28(34)39-25-16-38-27-20(25)10-11-37-27/h3-9,13,17,20,22-23,25,27,32H,10-12,14-16H2,1-2H3,(H,29,34)(H,30,33)/t20-,22-,23+,25?,27+/m0/s1
SMILES: C1CC[C@@]23[C@@H](C1)[C@@H](C4=C(N2CCO3)C5=CC=CC=C5CC4)C6=CC=CC=C6
InChI: InChI=1S/C25H27NO/c1-2-9-19(10-3-1)23-21-14-13-18-8-4-5-11-20(18)24(21)26-16-17-27-25(26)15-7-6-12-22(23)25/h1-5,8-11,22-23H,6-7,12-17H2/t22-,23+,25+/m0/s1
SMILES: C1=C(C=NN1C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)C(=O)N
InChI: InChI=1S/C14H16N8O5/c15-10-7-12(20-14(19-10)22-2-5(1-18-22)11(16)26)21(4-17-7)13-9(25)8(24)6(3-23)27-13/h1-2,4,6,8-9,13,23-25H,3H2,(H2,16,26)(H2,15,19,20)/t6-,8-,9-,13-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CCO)COC(=O)C5=CC=CC=C5
InChI: InChI=1S/C26H25N5O5/c32-12-11-20-19(14-35-26(34)18-9-5-2-6-10-18)13-21(36-20)31-16-29-22-23(27-15-28-24(22)31)30-25(33)17-7-3-1-4-8-17/h1-10,15-16,19-21,32H,11-14H2,(H,27,28,30,33)/t19-,20-,21+/m1/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O
InChI: InChI=1S/C11H16N3O9P/c12-6-1-2-14(11(19)13-6)10-9(18)8(17)5(23-10)3-22-24(20,21)4-7(15)16/h1-2,5,8-10,17-18H,3-4H2,(H,15,16)(H,20,21)(H2,12,13,19)/t5-,8-,9-,10-/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NCC2=CC=C(C=C2)I)C3=CC=CS3)CCCO
InChI: InChI=1S/C22H26INO4S/c1-2-27-22-17(5-3-11-25)18(20-6-4-12-29-20)13-19(28-22)21(26)24-14-15-7-9-16(23)10-8-15/h4,6-10,12-13,17-18,22,25H,2-3,5,11,14H2,1H3,(H,24,26)/t17-,18-,22+/m1/s1
SMILES: C1[C@H]2[C@H](C(=O)N(C2=O)C3=CC4=CC=CC=C4C=C3)[C@]5([NH2+]1)C6=CC=CC=C6NC5=O
InChI: InChI=1S/C23H17N3O3/c27-20-16-12-24-23(17-7-3-4-8-18(17)25-22(23)29)19(16)21(28)26(20)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,16,19,24H,12H2,(H,25,29)/p+1/t16-,19+,23+/m0/s1
SMILES: CCCCCCCCCC(=O)OCCOC(=O)CCCCCC[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](CCCCC)O
InChI: InChI=1S/C32H56O7/c1-3-5-7-8-9-10-15-19-31(36)38-23-24-39-32(37)20-16-12-11-14-18-27-28(30(35)25-29(27)34)22-21-26(33)17-13-6-4-2/h21-22,26-28,30,33,35H,3-20,23-25H2,1-2H3/b22-21+/t26-,27+,28+,30+/m0/s1
SMILES: COCCOCO[C@H]1CN([C@@H]([C@@H]1OCOCCOC)CO)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI: InChI=1S/C28H37NO9/c1-32-11-13-34-18-37-26-15-29(25(16-30)27(26)38-19-35-14-12-33-2)28(31)36-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,24-27,30H,11-19H2,1-2H3/t25-,26+,27+/m1/s1
SMILES: CCOC(=O)[C@@]12C[C@@H]([C@@]1(NC(=O)C2=O)C3=CC4=C(C=C3)OCO4)C=C
InChI: InChI=1S/C18H17NO6/c1-3-10-8-17(16(22)23-4-2)14(20)15(21)19-18(10,17)11-5-6-12-13(7-11)25-9-24-12/h3,5-7,10H,1,4,8-9H2,2H3,(H,19,21)/t10-,17-,18+/m0/s1
SMILES: CC(C)(C1=CC=C(C=C1)CN([C@@H]2CCCC[C@@H]2C(=O)N)S(=O)(=O)C3=CC=C(C=C3)Cl)O
InChI: InChI=1S/C23H29ClN2O4S/c1-23(2,28)17-9-7-16(8-10-17)15-26(21-6-4-3-5-20(21)22(25)27)31(29,30)19-13-11-18(24)12-14-19/h7-14,20-21,28H,3-6,15H2,1-2H3,(H2,25,27)/t20-,21+/m0/s1
SMILES: C1CC[C@]2(CCN([C@@H]([C@@H]2C1)C3=CC4=C(C=C3)OCO4)CC5=CC(=CC=C5)F)O
InChI: InChI=1S/C23H26FNO3/c24-18-5-3-4-16(12-18)14-25-11-10-23(26)9-2-1-6-19(23)22(25)17-7-8-20-21(13-17)28-15-27-20/h3-5,7-8,12-13,19,22,26H,1-2,6,9-11,14-15H2/t19-,22+,23+/m0/s1
SMILES: CN(CC=C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)C4=CCCC4
InChI: InChI=1S/C20H29N5O/c1-3-9-23(2)20(26)18-13-24-10-8-16(18)11-17(24)12-25-14-19(21-22-25)15-6-4-5-7-15/h3,6,14,16-18H,1,4-5,7-13H2,2H3/p+1/t16-,17-,18+/m1/s1
SMILES: C1C[C@H]2[C@]3(CC4=CC=CC=C4N2C1)C(=O)NC(=O)N(C3=O)CC5=CC=CC=C5
InChI: InChI=1S/C22H21N3O3/c26-19-22(13-16-9-4-5-10-17(16)24-12-6-11-18(22)24)20(27)25(21(28)23-19)14-15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,23,26,28)/t18-,22+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=C(N=CC=C1)Cl)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C18H18ClN3O5/c1-10(22-16(24)11-5-2-3-6-12(11)17(22)25)18(26)27-9-14(23)21-13-7-4-8-20-15(13)19/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,21,23)/t10-,11-,12+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CN6[C@@H]7CCCC[C@@H]7CC[C@@H]6C(=O)NC(C)(C)C
InChI: InChI=1S/C49H62N4O7S/c1-32-15-26-40(27-16-32)61(57,58)52-41(29-34-11-7-6-8-12-34)46(55)50-39-24-21-38(22-25-39)48-59-44(33(2)45(60-48)37-19-17-35(31-54)18-20-37)30-53-42-14-10-9-13-36(42)23-28-43(53)47(56)51-49(3,4)5/h6-8,11-12,15-22,24-27,33,36,41-45,48,52,54H,9-10,13-14,23,28-31H2,1-5H3,(H,50,55)(H,51,56)/t33-,36+,41+,42+,43+,44+,45+,48+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2C[C@H]2/C(=N\OC(=O)C3=CC=CS3)/C4=CC=CC=C4
InChI: InChI=1S/C22H19NO3S/c1-25-17-11-9-15(10-12-17)18-14-19(18)21(16-6-3-2-4-7-16)23-26-22(24)20-8-5-13-27-20/h2-13,18-19H,14H2,1H3/b23-21-/t18-,19-/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@H](O[C@H]2C[C@@H]3[C@H](C[C@@H]([C@@H]4[C@@H](O3)C/C=C\CC5C(=CCOO5)O4)C)O[C@@]2(C1)C)CCOC(=O)C(C)(C)C)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C48H68O9Si/c1-32-28-42(57-58(47(6,7)8,34-18-12-10-13-19-34)35-20-14-11-15-21-35)37(24-26-50-45(49)46(3,4)5)53-43-30-40-41(55-48(43,9)31-32)29-33(2)44-39(52-40)23-17-16-22-38-36(54-44)25-27-51-56-38/h10-21,25,32-33,37-44H,22-24,26-31H2,1-9H3/b17-16-/t32-,33+,37-,38?,39+,40-,41+,42+,43+,44-,48-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2CC(=O)[C@@H]3[C@H](N=C(NC3=C2)NC4=CC=C(C=C4)C)C5=CC=CC=C5
InChI: InChI=1S/C28H27N3O/c1-18-8-12-20(13-9-18)22-16-24-26(25(32)17-22)27(21-6-4-3-5-7-21)31-28(30-24)29-23-14-10-19(2)11-15-23/h3-16,22,26-27H,17H2,1-2H3,(H2,29,30,31)/t22-,26+,27+/m0/s1
SMILES: C1CNC[C@@H]([C@H]1F)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4
InChI: InChI=1S/C19H19FN2/c20-16-10-11-21-12-15(16)18-14-8-4-5-9-17(14)22-19(18)13-6-2-1-3-7-13/h1-9,15-16,21-22H,10-12H2/t15-,16-/m0/s1
SMILES: CCN(C1CCN(CC1)C[C@H]2CC(C[C@@H]2C3=CC=CC=C3)N(C)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C38H51N3O4S/c1-6-41(37(42)45-28-29-13-9-7-10-14-29)33-21-23-40(24-22-33)27-31-25-34(26-36(31)30-15-11-8-12-16-30)39(5)46(43,44)35-19-17-32(18-20-35)38(2,3)4/h7-20,31,33-34,36H,6,21-28H2,1-5H3/t31-,34?,36-/m1/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6CC9=CC=CC=C9N=C=S
InChI: InChI=1S/C34H31N3O3S/c38-27-12-11-21-15-28-34(39)16-24-23-6-2-4-8-26(23)37(18-22-5-1-3-7-25(22)35-19-41)30(24)32-33(34,29(21)31(27)40-32)13-14-36(28)17-20-9-10-20/h1-8,11-12,20,28,32,38-39H,9-10,13-18H2/t28-,32+,33+,34-/m1/s1
SMILES: CC1(N([C@H]([C@@H](O1)CCSC2=CC=NC=C2)CC3CCCCC3)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C24H38N2O3S/c1-23(2,3)29-22(27)26-20(17-18-9-7-6-8-10-18)21(28-24(26,4)5)13-16-30-19-11-14-25-15-12-19/h11-12,14-15,18,20-21H,6-10,13,16-17H2,1-5H3/t20-,21-/m0/s1
SMILES: C1C[C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C(=O)O
InChI: InChI=1S/C15H14F3NO4/c16-15(17,18)7-2-1-3-8(6-7)19-13(20)11-9-4-5-10(23-9)12(11)14(21)22/h1-3,6,9-12H,4-5H2,(H,19,20)(H,21,22)/t9-,10+,11+,12-/m1/s1
SMILES: CC1=C[C@H]2[C@@H](CC1)[C@](OC3=C2C(=O)C4=C(C3=O)C(=CC(=C4Br)O)O)(C)CCC=C(C)C
InChI: InChI=1S/C25H27BrO5/c1-12(2)6-5-9-25(4)15-8-7-13(3)10-14(15)18-22(29)20-19(23(30)24(18)31-25)16(27)11-17(28)21(20)26/h6,10-11,14-15,27-28H,5,7-9H2,1-4H3/t14-,15+,25-/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)ON=C3C(=O)OC
InChI: InChI=1S/C14H12N2O5/c1-7-3-5-8(6-4-7)16-12(17)9-10(14(19)20-2)15-21-11(9)13(16)18/h3-6,9,11H,1-2H3/t9-,11+/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)O[C@@H]1C2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI: InChI=1S/C16H21NO4/c1-10-12(17-15(19)21-16(2,3)4)14(18)20-13(10)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3,(H,17,19)/t10-,12-,13-/m0/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)OCCNC(=O)[C@H]2[C@H](C2(C)C)C=C(Cl)Cl)C
InChI: InChI=1S/C19H24Cl2N2O3/c1-11-6-5-7-14(12(11)2)23-18(25)26-9-8-22-17(24)16-13(10-15(20)21)19(16,3)4/h5-7,10,13,16H,8-9H2,1-4H3,(H,22,24)(H,23,25)/t13-,16-/m1/s1
SMILES: CC1=C(C(=NN1C)C)/C=C\2/C[C@@H]3[C@H]4CC=C5C[C@@H](CC[C@@]5([C@@H]4CC[C@@]3(C2=O)C)C)O
InChI: InChI=1S/C26H36N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h6,12,19-20,22-23,29H,7-11,13-14H2,1-5H3/b17-12-/t19-,20+,22-,23-,25+,26+/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@H](C)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI: InChI=1S/C24H35N6O10PS/c1-15-13-30(23(35)29(20(15)32)8-7-9-31)19-12-17(26-28-25)18(40-19)14-39-41(36,27-16(2)21(33)37-6)38-10-11-42-22(34)24(3,4)5/h7-9,13,16-19H,10-12,14H2,1-6H3,(H,27,36)/b8-7+/t16-,17+,18-,19-,41?/m1/s1
SMILES: COC1=C(C=C2[C@H](O[C@@H]3CCCC[C@@H]3C2=C1)C4=CC(=CC=C4)C(F)(F)F)OC
InChI: InChI=1S/C22H23F3O3/c1-26-19-11-16-15-8-3-4-9-18(15)28-21(17(16)12-20(19)27-2)13-6-5-7-14(10-13)22(23,24)25/h5-7,10-12,15,18,21H,3-4,8-9H2,1-2H3/t15-,18-,21-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)C[C@@H](C)CC(=O)NC2=CC=C(C=C2)C(C)C
InChI: InChI=1S/C23H36N2O2/c1-15(2)19-9-11-20(12-10-19)24-22(26)13-16(3)14-23(27)25-21-8-6-7-17(4)18(21)5/h9-12,15-18,21H,6-8,13-14H2,1-5H3,(H,24,26)(H,25,27)/t16-,17+,18-,21+/m0/s1