EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)C2=NN(C=C2O)C3=CC=CC=C3
InChI: InChI=1S/C18H23N5O2S/c1-12-7-5-6-10-14(12)19-18(26)21-20-17(25)16-15(24)11-23(22-16)13-8-3-2-4-9-13/h2-4,8-9,11-12,14,24H,5-7,10H2,1H3,(H,20,25)(H2,19,21,26)/t12-,14-/m0/s1
SMILES: CC1=C[C@@H]([C@@H](CC1)C(=O)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OC(=O)C
InChI: InChI=1S/C27H34O4Si/c1-20-16-17-24(26(18-20)31-21(2)28)25(29)19-30-32(27(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,18,24,26H,16-17,19H2,1-5H3/t24-,26-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)C2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C18H22Cl2N2O4/c1-11-4-2-3-5-15(11)22-16(23)10-26-17(24)9-21-18(25)13-7-6-12(19)8-14(13)20/h6-8,11,15H,2-5,9-10H2,1H3,(H,21,25)(H,22,23)/t11-,15-/m1/s1
SMILES: C=CCN1CCC23[C@@H]4C1CC5=C(C=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)Br
InChI: InChI=1S/C19H20BrNO3/c1-2-6-21-7-5-19-11-3-4-14(22)18(19)24-17-15(23)9-12(20)10(16(17)19)8-13(11)21/h2-4,9,11,13-14,18,22-23H,1,5-8H2/t11-,13?,14-,18-,19?/m0/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=CN(N=N2)C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)N5CCN(CC5)C6=CC=CC=C6OC
InChI: InChI=1S/C32H42N6O2/c1-32(2,3)25-11-9-23(10-12-25)28-22-38(34-33-28)20-26-19-24-13-14-37(26)21-27(24)31(39)36-17-15-35(16-18-36)29-7-5-6-8-30(29)40-4/h5-12,22,24,26-27H,13-21H2,1-4H3/t24-,26-,27+/m1/s1
SMILES: CCOC1=CC=CC(=C1)COC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC
InChI: InChI=1S/C20H26O5/c1-6-24-15-9-7-8-14(11-15)12-25-19(22)17-16(20(17,3)4)10-13(2)18(21)23-5/h7-11,16-17H,6,12H2,1-5H3/b13-10+/t16-,17+/m1/s1
SMILES: C[C@]12C[C@@H](C3C(C1C[C@@H]4[C@]2(CC(=O)C4)O)CCC5=C3C=CC(=C5)O)CCCCCN(C)CCCC(C(F)(F)F)(F)F
InChI: InChI=1S/C32H44F5NO3/c1-29-18-21(7-4-3-5-13-38(2)14-6-12-31(33,34)32(35,36)37)28-25-11-9-23(39)15-20(25)8-10-26(28)27(29)17-22-16-24(40)19-30(22,29)41/h9,11,15,21-22,26-28,39,41H,3-8,10,12-14,16-19H2,1-2H3/t21-,22+,26?,27?,28?,29-,30-/m0/s1
SMILES: C[C@@]12C=C[C@@](O1)([C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4)C
InChI: InChI=1S/C16H15NO3/c1-15-8-9-16(2,20-15)12-11(15)13(18)17(14(12)19)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t11-,12+,15+,16-
SMILES: C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@@H](OC(O3)(C)C)CCO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O
InChI: InChI=1S/C37H52O4Si/c1-27-20-21-28-14-13-19-34(38)35(28)33(27)23-22-29-26-30(41-37(5,6)40-29)24-25-39-42(36(2,3)4,31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-12,14-18,20-21,27,29-30,33-35,38H,13,19,22-26H2,1-6H3/t27-,29+,30-,33-,34-,35-/m0/s1
SMILES: C1C[NH+]2C[C@@H]([C@H]1C[C@@H]2CN3C=C(N=N3)C(=O)N)C(=O)NC4=CC(=CC=C4)O
InChI: InChI=1S/C18H22N6O3/c19-17(26)16-10-24(22-21-16)8-13-6-11-4-5-23(13)9-15(11)18(27)20-12-2-1-3-14(25)7-12/h1-3,7,10-11,13,15,25H,4-6,8-9H2,(H2,19,26)(H,20,27)/p+1/t11-,13-,15+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC=C([C@@H]1COC(=O)C)C)C(=O)C2=CC=CC=C2OC
InChI: InChI=1S/C21H26O6/c1-5-26-21(24)19-16(11-10-13(2)17(19)12-27-14(3)22)20(23)15-8-6-7-9-18(15)25-4/h6-10,16-17,19H,5,11-12H2,1-4H3/t16-,17+,19+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@H](C(C2[C@]1(C3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C)O
InChI: InChI=1S/C28H36O8/c1-14(29)34-20-12-18(30)24(2,3)17-11-19(31)27(6)16(26(17,20)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)36-22/h8,10,13,16-18,20-22,30H,7,9,11-12H2,1-6H3/t16?,17?,18-,20+,21+,22-,25+,26-,27+,28-/m1/s1
SMILES: CCOC1=C(C=C(C=C1)NC(=O)COC(=O)[C@@H]2C[C@@H]2C)OCC
InChI: InChI=1S/C17H23NO5/c1-4-21-14-7-6-12(9-15(14)22-5-2)18-16(19)10-23-17(20)13-8-11(13)3/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19)/t11-,13+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F)N8N1C(=O)N(C8=O)C9=CC=CC=C9
InChI: InChI=1S/C40H29ClFN5O5/c41-24-12-10-23(11-13-24)40-32(36(49)46(37(40)50)43-26-16-14-25(42)15-17-26)22-33-31(35(40)30-18-19-34(48)29-9-5-4-8-28(29)30)20-21-44-38(51)45(39(52)47(33)44)27-6-2-1-3-7-27/h1-20,32-33,35,43,48H,21-22H2/t32-,33+,35-,40+/m0/s1
SMILES: CCCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@H]2CCC3([C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN4C(=O)CC(CC4=O)(C)C)C(C)(C)C)CC3
InChI: InChI=1S/C40H64N6O7/c1-11-13-14-26(31(49)34(51)41-19-12-2)42-33(50)30-24-15-16-40(17-18-40)25(24)22-46(30)35(52)32(38(6,7)8)44-36(53)43-27(37(3,4)5)23-45-28(47)20-39(9,10)21-29(45)48/h12,24-27,30,32H,2,11,13-23H2,1,3-10H3,(H,41,51)(H,42,50)(H2,43,44,53)/t24-,25-,26?,27+,30-,32+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)NCC[N+](C)(C)C)C)C
InChI: InChI=1S/C36H62N2O3/c1-25(2)10-9-11-26(3)30-14-15-31-29-13-12-27-24-28(18-20-35(27,4)32(29)19-21-36(30,31)5)41-34(40)17-16-33(39)37-22-23-38(6,7)8/h12,25-26,28-32H,9-11,13-24H2,1-8H3/p+1/t26-,28+,29+,30-,31+,32+,35+,36-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@@H](OC2)C3=CC=CC=C3)SC)N4C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C24H23NO7S/c1-13(26)30-20-18(25-21(27)15-10-6-7-11-16(15)22(25)28)24(33-2)31-17-12-29-23(32-19(17)20)14-8-4-3-5-9-14/h3-11,17-20,23-24H,12H2,1-2H3/t17-,18-,19+,20-,23-,24+/m1/s1
SMILES: COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O
InChI: InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@@H](N(O[C@@H]2C1=O)C3=CC=CC=C3)C4=C(C=C(C=C4)OC)OC
InChI: InChI=1S/C23H26N2O5/c1-4-5-13-24-22(26)19-20(17-12-11-16(28-2)14-18(17)29-3)25(30-21(19)23(24)27)15-9-7-6-8-10-15/h6-12,14,19-21H,4-5,13H2,1-3H3/t19-,20+,21+/m1/s1
SMILES: C1CC[C@H]([C@H](C1)[NH2+]C2CCN(CC2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5)O
InChI: InChI=1S/C23H28N4OS/c28-20-9-5-4-8-19(20)26-17-10-12-27(13-11-17)22-21-18(16-6-2-1-3-7-16)14-29-23(21)25-15-24-22/h1-3,6-7,14-15,17,19-20,26,28H,4-5,8-13H2/p+1/t19-,20+/m0/s1
SMILES: CC(=O)N[C@H]([C@@H]1[C@H]2[C@@H]([C@@H]3[C@H](O1)OC(O3)(C)C)OC(O2)(C)C)C4=NNN=N4
InChI: InChI=1S/C15H23N5O6/c1-6(21)16-7(12-17-19-20-18-12)8-9-10(24-14(2,3)23-9)11-13(22-8)26-15(4,5)25-11/h7-11,13H,1-5H3,(H,16,21)(H,17,18,19,20)/t7-,8-,9+,10+,11-,13-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC/C=C\CNC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H35NO12/c1-13(25)31-12-17-18(32-14(2)26)19(33-15(3)27)20(34-16(4)28)21(35-17)30-11-9-8-10-24-22(29)36-23(5,6)7/h8-9,17-21H,10-12H2,1-7H3,(H,24,29)/b9-8-/t17-,18+,19+,20-,21+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=CC(=C6)[N+](=O)[O-])CCCCO)CCCCO)N(CCOCCO)C(=O)C7=CC=C(C=C7)C#N
InChI: InChI=1S/C52H58N4O11/c1-2-27-64-52-48(55(23-28-63-29-26-59)51(60)38-19-17-36(34-53)18-20-38)33-46(54-65-35-37-11-4-3-5-12-37)44-30-39(13-6-8-24-57)43(16-7-9-25-58)49(50(44)52)45-32-42(21-22-47(45)67-52)66-41-15-10-14-40(31-41)56(61)62/h2-5,10-12,14-15,17-22,30-32,39,43,48-50,57-59H,1,6-9,13,16,23-29,33,35H2/t39-,43+,48-,49+,50+,52+/m0/s1
SMILES: C/C=C/CCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)C
InChI: InChI=1S/C36H52O9/c1-5-6-7-12-33(4)44-28-18-30(42-22(2)31(28)45-33)43-24-8-14-34(21-37)26-9-13-32(3)25(23-17-29(38)41-20-23)11-16-36(32,40)27(26)10-15-35(34,39)19-24/h5-6,17,21-22,24-28,30-31,39-40H,7-16,18-20H2,1-4H3/b6-5+/t22?,24-,25+,26?,27?,28?,30-,31+,32+,33?,34-,35-,36-/m0/s1
SMILES: CC1(COC2(C[C@H]3[C@@H](C2)[C@@](C(=O)[C@@H]3CC=C)(CC=C)C(=O)OC)OC1)C
InChI: InChI=1S/C21H30O5/c1-6-8-14-15-10-20(25-12-19(3,4)13-26-20)11-16(15)21(9-7-2,17(14)22)18(23)24-5/h6-7,14-16H,1-2,8-13H2,3-5H3/t14-,15-,16-,21-/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=NC4=CC=CC=C4O3
InChI: InChI=1S/C19H21N3O5/c1-12-6-4-5-9-19(12)17(24)22(18(25)21-19)10-16(23)26-11-15-20-13-7-2-3-8-14(13)27-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,25)/t12-,19-/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OC(=O)CC4=CC=CC=C4
InChI: InChI=1S/C23H23NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(14-17)28-21(25)13-16-6-3-2-4-7-16/h2-9,14-15,19-20H,10-13H2,1H3/t15-,19+,20+/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@@H]3[C@@H](N4[C@H]5[C@H]([C@@H](N4[C@H]3C2=O)C6=CC=CO6)C(=O)N(C5=O)C7=CC=CC=C7C)C8=CC=CO8
InChI: InChI=1S/C32H26N4O6/c1-17-9-3-5-11-19(17)33-29(37)23-25(21-13-7-15-41-21)36-28-24(26(22-14-8-16-42-22)35(36)27(23)31(33)39)30(38)34(32(28)40)20-12-6-4-10-18(20)2/h3-16,23-28H,1-2H3/t23-,24+,25-,26-,27-,28+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CN3CCN(CC3)S(=O)(=O)C4=CC=CS4
InChI: InChI=1S/C17H23N3O4S2/c21-16-13-4-1-2-5-14(13)17(22)20(16)12-18-7-9-19(10-8-18)26(23,24)15-6-3-11-25-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2/t13-,14+
SMILES: C[C@H]1C[C@@H]1C(=O)N2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])C
InChI: InChI=1S/C16H21N3O5S/c1-11-3-4-13(19(21)22)10-15(11)25(23,24)18-7-5-17(6-8-18)16(20)14-9-12(14)2/h3-4,10,12,14H,5-9H2,1-2H3/t12-,14-/m0/s1
SMILES: C[NH+](CC(=O)NC1=C(C=CC(=C1)Cl)OC)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H22ClN3O4/c1-22(10-17(24)21-15-9-12(20)7-8-16(15)27-2)11-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,21,24)/p+1/t13-,14-/m0/s1
SMILES: CC1=C(C2=C(C=C1)[C@@]3([C@H]4[C@@H]([C@@H](N3)CC(C)C)C(=O)N(C4=O)CCOC)C(=O)N2)C
InChI: InChI=1S/C22H29N3O4/c1-11(2)10-15-16-17(20(27)25(19(16)26)8-9-29-5)22(24-15)14-7-6-12(3)13(4)18(14)23-21(22)28/h6-7,11,15-17,24H,8-10H2,1-5H3,(H,23,28)/t15-,16+,17-,22+/m0/s1
SMILES: C[C@]12CC/C(=N\OCC(=O)O)/C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI: InChI=1S/C23H33NO7/c1-21-7-5-14(24-31-12-19(28)29)9-13(21)3-4-15-16-6-8-23(30,18(27)11-25)22(16,2)10-17(26)20(15)21/h9,15-17,20,25-26,30H,3-8,10-12H2,1-2H3,(H,28,29)/b24-14+/t15-,16-,17-,20+,21-,22-,23-/m0/s1
SMILES: CO[C@@H]1C(=O)[C@@H]([C@H](O1)COCC2=C(C=C(C=C2)Cl)Cl)OCC3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C20H18Cl4O5/c1-26-20-18(25)19(28-9-12-3-5-14(22)7-16(12)24)17(29-20)10-27-8-11-2-4-13(21)6-15(11)23/h2-7,17,19-20H,8-10H2,1H3/t17-,19-,20+/m1/s1
SMILES: CC(=O)OC[C@@H]([C@@]1(C[C@H](O[C@@H]([C@@H]1OC(=O)C)OC)[C@@H](CO)NC(=O)OC(C)(C)C)O)OC(=O)C
InChI: InChI=1S/C21H35NO12/c1-11(24)30-10-16(31-12(2)25)21(28)8-15(33-18(29-7)17(21)32-13(3)26)14(9-23)22-19(27)34-20(4,5)6/h14-18,23,28H,8-10H2,1-7H3,(H,22,27)/t14-,15+,16+,17+,18+,21-/m1/s1
SMILES: C1CC1N2C(=O)[C@@H]3[C@@H](C2=O)C4C=CC3[C@@H]5[C@@H]4C(=O)N(C5=O)C6CC6
InChI: InChI=1S/C18H18N2O4/c21-15-11-9-5-6-10(12(11)16(22)19(15)7-1-2-7)14-13(9)17(23)20(18(14)24)8-3-4-8/h5-14H,1-4H2/t9?,10?,11-,12-,13+,14+
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC[Si](C)(C)C)OC(=O)C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H48O18Si/c1-15(32)40-13-22-24(42-17(3)34)26(43-18(4)35)29(46-21(7)38)31(48-22)49-25-23(14-41-16(2)33)47-30(39-11-12-50(8,9)10)28(45-20(6)37)27(25)44-19(5)36/h22-31H,11-14H2,1-10H3/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31+/m1/s1
SMILES: CC(C)(C)OC(=O)N(C)[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H]([C@@H](N3C1)CC4=CC=C(C=C4)OC)O)OP(=O)(OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C39H51N2O8P/c1-38(2,3)48-37(43)40(4)31-23-39-21-20-35(33(24-39)36(42)34(41(39)25-31)22-28-16-18-32(45-5)19-17-28)49-50(44,46-26-29-12-8-6-9-13-29)47-27-30-14-10-7-11-15-30/h6-19,31,33-36,42H,20-27H2,1-5H3/t31-,33-,34-,35-,36-,39+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O
InChI: InChI=1S/C24H42N4O7/c1-2-3-4-5-6-7-8-9-10-11-19(30)27-17(12-16-13-25-15-26-16)23(33)28-20-22(32)21(31)18(14-29)35-24(20)34/h13,15,17-18,20-22,24,29,31-32,34H,2-12,14H2,1H3,(H,25,26)(H,27,30)(H,28,33)/t17-,18+,20+,21+,22+,24+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)NC(=S)N2C(=O)NC3=CC(=CC=C3)Cl
InChI: InChI=1S/C14H16ClN3OS/c15-9-4-3-5-10(8-9)16-13(19)18-12-7-2-1-6-11(12)17-14(18)20/h3-5,8,11-12H,1-2,6-7H2,(H,16,19)(H,17,20)/t11-,12-/m1/s1
SMILES: C[C@@H](C(=O)NC1=CC=CC=C1C(=O)NC2CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H23N3O4/c1-12(24-20(27)14-6-2-3-7-15(14)21(24)28)18(25)23-17-9-5-4-8-16(17)19(26)22-13-10-11-13/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,22,26)(H,23,25)/t12-,14-,15+/m0/s1
SMILES: C[C@H]\1[C@H](/C1=C(/CC2=CC=C(C=C2)[N+](=O)[O-])\C(=O)OC)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H18ClNO4/c1-12-18(14-5-7-15(21)8-6-14)19(12)17(20(23)26-2)11-13-3-9-16(10-4-13)22(24)25/h3-10,12,18H,11H2,1-2H3/b19-17-/t12-,18-/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H](CS[C@@H]1CCCCC(=O)OC)NC(=O)C2=CC=CC=C2
InChI: InChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)/t15-,16-,18+/m1/s1
SMILES: CC[C@@H](C(=C)CO)C1(SCCCS1)C(C2=C3CC[C@@H]4C[C@H](CC[C@@]4(C3=CO2)C)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)OC
InChI: InChI=1S/C41H56O4S2Si/c1-8-35(29(2)27-42)41(46-24-15-25-47-41)38(43-7)37-34-21-20-30-26-31(22-23-40(30,6)36(34)28-44-37)45-48(39(3,4)5,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h9-14,16-19,28,30-31,35,38,42H,2,8,15,20-27H2,1,3-7H3/t30-,31+,35+,38?,40+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N3C(=O)C4=CC=CC=C4C3=O)OCCCCCC(=O)OC)CO)O)O)O
InChI: InChI=1S/C27H37NO13/c1-13-19(31)21(33)22(34)27(39-13)41-23-16(12-29)40-26(38-11-7-3-4-10-17(30)37-2)18(20(23)32)28-24(35)14-8-5-6-9-15(14)25(28)36/h5-6,8-9,13,16,18-23,26-27,29,31-34H,3-4,7,10-12H2,1-2H3/t13-,16+,18+,19+,20+,21+,22-,23+,26+,27-/m0/s1
SMILES: C[C@]12CCC[C@@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4CN5CCN(CC5)C(=O)C6=CC=CO6)CO3
InChI: InChI=1S/C24H32N2O5/c1-23-5-3-6-24(15-30-24)20(23)12-16-17(22(28)31-19(16)13-23)14-25-7-9-26(10-8-25)21(27)18-4-2-11-29-18/h2,4,11,16-17,19-20H,3,5-10,12-15H2,1H3/t16-,17-,19-,20-,23-,24+/m1/s1
SMILES: CCOC(=O)C1=C(N2[C@@H]3[C@@H](C4=CC=CC=C4[C@H]1[NH2+]3)C5=CC=CC=C52)C6=CC=CC=C6
InChI: InChI=1S/C26H22N2O2/c1-2-30-26(29)22-23-18-13-7-6-12-17(18)21-19-14-8-9-15-20(19)28(25(21)27-23)24(22)16-10-4-3-5-11-16/h3-15,21,23,25,27H,2H2,1H3/p+1/t21-,23+,25+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H22N2O6/c1-12(23)13-6-8-14(9-7-13)21-17(24)11-28-18(25)10-22-19(26)15-4-2-3-5-16(15)20(22)27/h6-9,15-16H,2-5,10-11H2,1H3,(H,21,24)/t15-,16-/m0/s1
SMILES: COC(=O)[C@H]1C[C@@H]1[C@@H](C2=CC=CC=C2)NP(=O)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H24NO3P/c1-28-24(26)22-17-21(22)23(18-11-5-2-6-12-18)25-29(27,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23H,17H2,1H3,(H,25,27)/t21-,22-,23+/m0/s1
SMILES: C/C=C/N1[C@@H]([C@@H](C1=O)OC2=CC=CC=C2)/C(=C\C3=CC=CC=C3)/C
InChI: InChI=1S/C21H21NO2/c1-3-14-22-19(16(2)15-17-10-6-4-7-11-17)20(21(22)23)24-18-12-8-5-9-13-18/h3-15,19-20H,1-2H3/b14-3+,16-15-/t19-,20+/m1/s1
SMILES: C1=CC=C2C3[C@@H]4[C@@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC(=C(C=C6)Cl)C(=O)N
InChI: InChI=1S/C25H17ClN2O3/c26-18-10-9-12(11-17(18)23(27)29)28-24(30)21-19-13-5-1-2-6-14(13)20(22(21)25(28)31)16-8-4-3-7-15(16)19/h1-11,19-22H,(H2,27,29)/t19?,20?,21-,22-/m1/s1
SMILES: CCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCOCC6=CC=CC=C6)OCC=C
InChI: InChI=1S/C51H66N4O14/c1-3-26-66-51-46(54(22-27-63-28-25-58)50(60)65-30-29-64-34-36-12-6-5-7-13-36)33-44(53-67-35-37-16-18-39(19-17-37)55(61)62)42-31-38(14-8-10-23-56)41(15-9-11-24-57)47(48(42)51)43-32-40(20-21-45(43)69-51)68-49(59)52-4-2/h3,5-7,12-13,16-21,31-32,38,41,46-48,56-58H,1,4,8-11,14-15,22-30,33-35H2,2H3,(H,52,59)/t38-,41+,46-,47+,48+,51+/m0/s1
SMILES: C1CCC(C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O
InChI: InChI=1S/C19H30O5S2/c20-14(10-13-4-1-2-5-13)6-7-15-16(21)11-17(22)19(15)26-9-3-8-25-12-18(23)24/h6-7,13-16,19-21H,1-5,8-12H2,(H,23,24)/b7-6+/t14-,15+,16-,19-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=C(C=C6)C=CC(=O)OCC(F)(F)F)OC(O5)(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C48H52F3N3O12/c1-45(2,3)63-37(57)23-21-33(27-55)52-42(58)34-15-10-24-53(34)44(60)46-25-35-38-39(65-48(64-38,31-11-6-4-7-12-31)32-13-8-5-9-14-32)41(46)66-54(40(46)43(59)62-35)26-30-18-16-29(17-19-30)20-22-36(56)61-28-47(49,50)51/h4-9,11-14,16-20,22,33-35,38-41,55H,10,15,21,23-28H2,1-3H3,(H,52,58)/t33-,34+,35+,38-,39-,40-,41+,46-/m0/s1
SMILES: C1=CC=C2[C@H]3C([C@H]([C@@H](N3C=CC2=C1)C(=O)C4=CC=CS4)C5=CC=CS5)(C#N)C#N
InChI: InChI=1S/C23H15N3OS2/c24-13-23(14-25)19(17-7-3-11-28-17)20(21(27)18-8-4-12-29-18)26-10-9-15-5-1-2-6-16(15)22(23)26/h1-12,19-20,22H/t19-,20+,22-/m0/s1
SMILES: CCOC(=O)C1=CN([C@H]2[C@@](C1C3=CC=CC=C3)([C@@H]4[C@]2(C(C(=CN4C)C(=O)OCC)C5=CC=C(C=C5)OC)C(=O)OCC)C(=O)OCC)C
InChI: InChI=1S/C37H44N2O9/c1-8-45-30(40)26-21-38(5)32-36(34(42)47-10-3,28(26)23-15-13-12-14-16-23)33-37(32,35(43)48-11-4)29(24-17-19-25(44-7)20-18-24)27(22-39(33)6)31(41)46-9-2/h12-22,28-29,32-33H,8-11H2,1-7H3/t28?,29?,32-,33+,36-,37+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)NC3=C(C=C(C=C3)F)F
InChI: InChI=1S/C17H16F2N2O3/c18-10-5-6-14(13(19)9-10)20-15(22)7-8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,20,22)/t11-,12-/m1/s1
SMILES: CC1=C(SC2=C1CC3[C@H]4CC5=C6[C@]3([C@H]2OC6=C(C=C5)OC)CCN4C)C(=O)N(CC7=CC=CC=C7)C(C)C
InChI: InChI=1S/C32H36N2O3S/c1-18(2)34(17-20-9-7-6-8-10-20)31(35)28-19(3)22-16-23-24-15-21-11-12-25(36-5)27-26(21)32(23,13-14-33(24)4)30(37-27)29(22)38-28/h6-12,18,23-24,30H,13-17H2,1-5H3/t23?,24-,30+,32+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]([C@H]2C(=O)O[C@]3(CCC[C@@H](O3)CSC4=CC=CC=C4)[C@]5(O2)CCC[C@@H](O5)CSC6=CC=CC=C6)O)C
InChI: InChI=1S/C32H40O8S2/c1-30(2)35-19-26(38-30)27(33)28-29(34)40-32(18-10-12-23(37-32)21-42-25-15-7-4-8-16-25)31(39-28)17-9-11-22(36-31)20-41-24-13-5-3-6-14-24/h3-8,13-16,22-23,26-28,33H,9-12,17-21H2,1-2H3/t22-,23-,26-,27+,28+,31-,32-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C4=C(C(=CC=C4)C(=O)O)N[C@H]3C5=CC=CC=C5
InChI: InChI=1S/C21H21NO2/c23-21(24)16-8-4-7-15-17-13-9-10-14(11-13)18(17)19(22-20(15)16)12-5-2-1-3-6-12/h1-8,13-14,17-19,22H,9-11H2,(H,23,24)/t13-,14+,17+,18+,19-/m0/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O
InChI: InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,18-,19-,20-,21-/m0/s1
SMILES: C[C@@H]1[C@H]([C@H](N(O1)C)C2=CC=CC=C2)C(=O)N3CCOC3=O
InChI: InChI=1S/C15H18N2O4/c1-10-12(14(18)17-8-9-20-15(17)19)13(16(2)21-10)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12-,13-/m1/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=C(C=C5)C=C)C6=CC=C(C=C6)OCCO
InChI: InChI=1S/C33H29NO6/c1-3-19-4-8-21(9-5-19)34-32(38)24-13-12-23-25(29(24)33(34)39)17-26-27(36)16-18(2)31(37)30(26)28(23)20-6-10-22(11-7-20)40-15-14-35/h3-12,16,24-25,28-29,35H,1,13-15,17H2,2H3/t24-,25+,28-,29-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C=CBr)CO)N=[N+]=[N-]
InChI: InChI=1S/C11H12BrN5O4/c12-2-1-6-4-17(11(20)14-10(6)19)9-3-7(15-16-13)8(5-18)21-9/h1-2,4,7-9,18H,3,5H2,(H,14,19,20)/t7-,8+,9+/m0/s1
SMILES: CCCCCCCCO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OCCCCCCCC)O)O)CO
InChI: InChI=1S/C28H54O11/c1-3-5-7-9-11-13-15-35-25-19(17-29)37-27(23(33)21(25)31)39-28-24(34)22(32)26(20(18-30)38-28)36-16-14-12-10-8-6-4-2/h19-34H,3-18H2,1-2H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-/m1/s1
SMILES: CN(C)C1=C(C=C(C=C1)C(F)(F)F)NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C20H24F3N3O3/c1-25(2)16-8-7-12(20(21,22)23)11-15(16)24-17(27)9-10-26-18(28)13-5-3-4-6-14(13)19(26)29/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,24,27)/t13-,14-/m1/s1
SMILES: CC(CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5C3(C4)CC[C@@H](C5(C)C)O)C)C
InChI: InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19?,20-,21+,22+,23+,24+,27-,28+,29?,30?/m1/s1
SMILES: C[C@@]12[C@@H](C13C4=CC=CC=C4CCC5=CC=CC=C35)C(=O)C6=CC=CC=C6C2=O
InChI: InChI=1S/C26H20O2/c1-25-23(22(27)18-10-4-5-11-19(18)24(25)28)26(25)20-12-6-2-8-16(20)14-15-17-9-3-7-13-21(17)26/h2-13,23H,14-15H2,1H3/t23-,25-/m0/s1
SMILES: CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O
InChI: InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
SMILES: C1CC(C=C1)O/N=C(/C2=NSC(=N2)N)\C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C[N+]5=C6C=CC=NN6C=C5)C(=O)O
InChI: InChI=1S/C23H21N9O5S2/c24-23-27-18(29-39-23)15(28-37-13-4-1-2-5-13)19(33)26-16-20(34)32-17(22(35)36)12(11-38-21(16)32)10-30-8-9-31-14(30)6-3-7-25-31/h1,3-4,6-9,13,16,21H,2,5,10-11H2,(H3-,24,26,27,29,33,35,36)/p+1/b28-15-/t13?,16-,21-/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(C)C(=O)OC)OCC=C
InChI: InChI=1S/C45H71N3O9/c1-6-9-10-11-12-13-14-15-16-19-26-46-43(51)56-34-24-25-39-37(31-34)41-35(23-18-21-28-50)33(22-17-20-27-49)30-36-38(47-55-8-3)32-40(48(4)44(52)53-5)45(57-39,42(36)41)54-29-7-2/h7,24-25,30-31,33,35,40-42,49-50H,2,6,8-23,26-29,32H2,1,3-5H3,(H,46,51)/t33-,35+,40-,41+,42+,45+/m0/s1
SMILES: CCC[C@@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)C)C(=O)N(C2=O)C4=CC=C(C=C4)C)C(=O)OC
InChI: InChI=1S/C25H28N2O4/c1-5-14-25(24(30)31-4)20-19(21(26-25)17-10-6-15(2)7-11-17)22(28)27(23(20)29)18-12-8-16(3)9-13-18/h6-13,19-21,26H,5,14H2,1-4H3/p+1/t19-,20+,21-,25+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NC3=CC=CC=C3OC
InChI: InChI=1S/C20H25N3O6/c1-13-7-5-6-10-20(13)18(26)23(19(27)22-20)11-17(25)29-12-16(24)21-14-8-3-4-9-15(14)28-2/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,21,24)(H,22,27)/t13-,20-/m1/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)C4=CC=CC=C4CNC(=O)C5=NC6=CC=CC=C6N=C5)CSC7=NC(=C(O7)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C50H42N4O5S/c1-32-44(31-60-50-54-45(35-12-4-2-5-13-35)47(59-50)36-14-6-3-7-15-36)57-49(58-46(32)37-22-20-33(30-55)21-23-37)38-26-24-34(25-27-38)40-17-9-8-16-39(40)28-52-48(56)43-29-51-41-18-10-11-19-42(41)53-43/h2-27,29,32,44,46,49,55H,28,30-31H2,1H3,(H,52,56)/t32-,44+,46+,49+/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C24H38O5/c1-13(4-7-20(28)29)16-5-6-17-21-18(26)11-14-10-15(25)8-9-23(14,2)22(21)19(27)12-24(16,17)3/h13-18,21-22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18-,21-,22+,23+,24-/m1/s1
SMILES: CCCCCCCCCCCC(=O)OC1CC2C[C@H]([C@@H](C1N2CCCN(CCS)CC(=O)NCCS)/C(=N/OC)/CC)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C38H62Cl2N4O4S2/c1-4-6-7-8-9-10-11-12-13-15-36(46)48-34-26-29-25-30(28-16-17-31(39)32(40)24-28)37(33(5-2)42-47-3)38(34)44(29)20-14-19-43(21-23-50)27-35(45)41-18-22-49/h16-17,24,29-30,34,37-38,49-50H,4-15,18-23,25-27H2,1-3H3,(H,41,45)/b42-33+/t29?,30-,34?,37+,38?/m0/s1
SMILES: C/C=C/1\[C@@H]2CC(=C)C[C@]1(C3=C(C2)N=C(C=C3)OC)C(=O)O[C@@H]4CCCC[C@H]4C5=CC=CC=C5
InChI: InChI=1S/C29H33NO3/c1-4-23-21-16-19(2)18-29(23,24-14-15-27(32-3)30-25(24)17-21)28(31)33-26-13-9-8-12-22(26)20-10-6-5-7-11-20/h4-7,10-11,14-15,21-22,26H,2,8-9,12-13,16-18H2,1,3H3/b23-4+/t21-,22+,26-,29+/m1/s1
SMILES: CCC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3N(C2=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H19N3O5S/c1-2-13-6-8-14(9-7-13)20-17-11-28(26,27)12-18(17)21(19(20)23)15-4-3-5-16(10-15)22(24)25/h3-10,17-18H,2,11-12H2,1H3/t17-,18+/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)C(=O)N2CCC3=CC=CC=C32)C(=O)OCC(=O)NC4=CC5=C(C=C4)OC(O5)(F)F
InChI: InChI=1S/C25H24F2N2O6/c26-25(27)34-20-10-9-16(13-21(20)35-25)28-22(30)14-33-24(32)18-7-3-2-6-17(18)23(31)29-12-11-15-5-1-4-8-19(15)29/h1,4-5,8-10,13,17-18H,2-3,6-7,11-12,14H2,(H,28,30)/t17-,18-/m0/s1
SMILES: CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H]([C@H]3OC)O)C4=CC=CC=C4)OC)C
InChI: InChI=1S/C22H24O5/c1-22(2)11-10-14-15(27-22)12-16-17(20(14)24-3)21(25-4)18(23)19(26-16)13-8-6-5-7-9-13/h5-12,18-19,21,23H,1-4H3/t18-,19-,21+/m1/s1
SMILES: C[C@H](C=O)[C@H]1CC=C2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C
InChI: InChI=1S/C24H36O2/c1-15(14-25)17-7-8-18-16-6-9-20-22(2,3)21(26)11-13-24(20,5)19(16)10-12-23(17,18)4/h8,14-15,17,20-21,26H,6-7,9-13H2,1-5H3/t15-,17-,20?,21+,23-,24-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C23H35N3O3/c1-16-5-4-6-20(17(16)2)24-23(27)18(3)26-11-9-25(10-12-26)14-19-7-8-21-22(13-19)29-15-28-21/h7-8,13,16-18,20H,4-6,9-12,14-15H2,1-3H3,(H,24,27)/t16-,17+,18+,20-/m0/s1
SMILES: CC(C)[Si]1(OC[C@H]([C@@H](O[Si](O1)(C(C)C)C(C)C)C[C@H](C2=CN=C(N=C2OC(C)(C)C)OC(C)(C)C)O)O)C(C)C
InChI: InChI=1S/C29H56N2O7Si2/c1-18(2)39(19(3)4)34-17-24(33)25(37-40(38-39,20(5)6)21(7)8)15-23(32)22-16-30-27(36-29(12,13)14)31-26(22)35-28(9,10)11/h16,18-21,23-25,32-33H,15,17H2,1-14H3/t23-,24-,25+/m1/s1