EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CC2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C21H27N3OS/c1-14-7-5-12-19(15(14)2)22-21(26)24-23-20(25)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-4,6,8-11,14-15,19H,5,7,12-13H2,1-2H3,(H,23,25)(H2,22,24,26)/t14-,15-,19+/m1/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1[C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)N1C4CC4)C(=O)NCC5=CC=CC=C5
InChI: InChI=1S/C24H29N3O4/c1-23(2,3)26-21(29)19-24-12-11-16(31-24)17(18(24)22(30)27(19)15-9-10-15)20(28)25-13-14-7-5-4-6-8-14/h4-8,11-12,15-19H,9-10,13H2,1-3H3,(H,25,28)(H,26,29)/t16-,17+,18-,19-,24+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)O)OC)C(=O)N(C4=O)CC6=CC=CC=C6)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C35H32N2O6/c1-35-26(32(40)37(34(35)42)22-11-7-4-8-12-22)18-25-23(30(35)21-13-16-27(38)28(17-21)43-2)14-15-24-29(25)33(41)36(31(24)39)19-20-9-5-3-6-10-20/h3-14,16-17,24-26,29-30,38H,15,18-19H2,1-2H3/t24-,25+,26-,29-,30-,35+/m0/s1
SMILES: C[C@H]1C[C@H]1C(=O)O[C@@H](C)C(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C21H23NO4/c1-14-12-19(14)21(24)26-15(2)20(23)22-17-8-10-18(11-9-17)25-13-16-6-4-3-5-7-16/h3-11,14-15,19H,12-13H2,1-2H3,(H,22,23)/t14-,15-,19+/m0/s1
SMILES: CCOC(=O)C1=NN[C@@H]2[C@H]1C(=O)N(C2=O)C3=C(C=CC(=C3)C)C
InChI: InChI=1S/C16H17N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-7-8(2)5-6-9(10)3/h5-7,11-12,17H,4H2,1-3H3/t11-,12-/m1/s1
SMILES: C[C@@H]1O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N
InChI: InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
SMILES: CO[C@@H]1[C@H]2[C@@H]3C=C[C@]4([C@]2([C@H](O1)CS(=O)(=O)C4)CO)O3
InChI: InChI=1S/C12H16O6S/c1-16-10-9-7-2-3-11(18-7)6-19(14,15)4-8(17-10)12(9,11)5-13/h2-3,7-10,13H,4-6H2,1H3/t7-,8+,9+,10-,11-,12-/m0/s1
SMILES: C/C=C(/[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)\C(C)C
InChI: InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+/t17-,18-,20-,21+,22-,23-,24-,25+,26+,27+,28+,29-/m0/s1
SMILES: CCCCCCCCO[C@H]1C(C([C@H](C(O1)C)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)O
InChI: InChI=1S/C28H46O14/c1-7-8-9-10-11-12-13-35-27-22(34)21(33)23(15(2)37-27)41-28-26(40-19(6)32)25(39-18(5)31)24(42-28)20(38-17(4)30)14-36-16(3)29/h15,20-28,33-34H,7-14H2,1-6H3/t15?,20-,21?,22?,23+,24+,25+,26-,27-,28-/m1/s1
SMILES: CC(C)C(=C)CC[C@]1([C@H]2C[C@H]3[C@@H]4C2(CC[C@H]5[C@@]46[C@@H](O6)C[C@@H]7[C@@]5(CC[C@@H](C7)O)C)[C@@H](O3)O1)C
InChI: InChI=1S/C28H42O4/c1-15(2)16(3)6-10-26(5)21-14-19-23-27(21,24(30-19)32-26)11-8-20-25(4)9-7-18(29)12-17(25)13-22-28(20,23)31-22/h15,17-24,29H,3,6-14H2,1-2,4-5H3/t17-,18+,19+,20-,21-,22+,23-,24+,25+,26+,27?,28-/m1/s1
SMILES: CC1(O[C@@H]2CN3C[C@H]([C@@H]([C@H]3[C@@H]2O1)C(=O)OC)O)C
InChI: InChI=1S/C12H19NO5/c1-12(2)17-7-5-13-4-6(14)8(11(15)16-3)9(13)10(7)18-12/h6-10,14H,4-5H2,1-3H3/t6-,7-,8+,9+,10-/m1/s1
SMILES: C[C@@]12CO[C@H](O[C@H]1CCC(=C)[C@H]2COCC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H28O3/c1-18-13-14-22-24(2,17-26-23(27-22)20-11-7-4-8-12-20)21(18)16-25-15-19-9-5-3-6-10-19/h3-12,21-23H,1,13-17H2,2H3/t21-,22+,23-,24+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@@H](C[C@H]1[C@@](O1)(C)CCC[C@H](C)[C@@H]([C@@H](C)C(=O)C(C)(C)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C
InChI: InChI=1S/C40H73NO5SSi2/c1-17-22-34(46-48(15,16)38(9,10)11)39(12,13)37(43)30(7)36(42)28(5)23-21-24-40(14)35(44-40)26-33(45-49(18-2,19-3)20-4)29(6)25-32-27-47-31(8)41-32/h17,25,27-28,30,33-36,42H,1,18-24,26H2,2-16H3/b29-25+/t28-,30+,33-,34-,35-,36-,40+/m0/s1
SMILES: C[C@]12[C@H](C1(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N(C2=O)C5=CC(=C(C=C5)Cl)Cl
InChI: InChI=1S/C24H17Cl2NO2/c1-23-20(21(28)27(22(23)29)17-12-13-18(25)19(26)14-17)24(23,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3/t20-,23-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3CSCC=C3C(C(=N)C2C#N)(C#N)C#N
InChI: InChI=1S/C19H16N4OS/c1-24-13-4-2-12(3-5-13)17-14(8-20)18(23)19(10-21,11-22)16-6-7-25-9-15(16)17/h2-6,14-15,17,23H,7,9H2,1H3/t14?,15-,17-/m1/s1
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
InChI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12?,13-,14+,15+,16+,18+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CC(=O)O)C)O
InChI: InChI=1S/C21H34O3/c1-20-9-7-15(22)11-13(20)3-5-16-17-6-4-14(12-19(23)24)21(17,2)10-8-18(16)20/h13-18,22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,18-,20-,21+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H](N2N1C(=O)C3=CC4=CC=CC=C4C=C3C2=O)C(=O)OC)Br)O
InChI: InChI=1S/C19H17BrN2O5/c1-9-16(23)14(20)15(19(26)27-2)22-18(25)13-8-11-6-4-3-5-10(11)7-12(13)17(24)21(9)22/h3-9,14-16,23H,1-2H3/t9-,14-,15-,16-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@]12C=C[C@H](C[C@@H]1[N+](=O)[O-])[C@](C2=O)(CSC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H41NO5SSi2/c1-19(2,3)30(8,9)27-21-13-12-16(14-17(21)23(25)26)22(15-29-7,18(21)24)28-31(10,11)20(4,5)6/h12-13,16-17H,14-15H2,1-11H3/t16-,17+,21-,22+/m1/s1
SMILES: COC1=C(C=C2[C@@H]3C4=C(C=C(C=C4)O)OC[C@@]3(CC2=C1)O)OC
InChI: InChI=1S/C18H18O5/c1-21-15-5-10-8-18(20)9-23-14-6-11(19)3-4-12(14)17(18)13(10)7-16(15)22-2/h3-7,17,19-20H,8-9H2,1-2H3/t17-,18+/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)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CSC5=NC=CC=N5
InChI: InChI=1S/C34H36N4O6S/c1-22-29(21-45-34-35-17-6-18-36-34)43-32(44-30(22)25-11-9-24(20-39)10-12-25)26-13-15-27(16-14-26)37-33(41)38-28(31(40)42-2)19-23-7-4-3-5-8-23/h3-18,22,28-30,32,39H,19-21H2,1-2H3,(H2,37,38,41)/t22-,28-,29+,30+,32+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)CO)Cl
InChI: InChI=1S/C26H20ClNO3/c1-14-10-11-15(12-20(14)27)28-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(28)31)19-9-5-3-7-17(19)21/h2-12,21-23,29H,13H2,1H3/t21?,22-,23-,26?/m0/s1
SMILES: CC(C)(C)N1[C@H]([C@@H]2C=CC3=CC=CC=C3[C@@H]2C1=O)C4=CC=CC=C4
InChI: InChI=1S/C22H23NO/c1-22(2,3)23-20(16-10-5-4-6-11-16)18-14-13-15-9-7-8-12-17(15)19(18)21(23)24/h4-14,18-20H,1-3H3/t18-,19+,20+/m1/s1
SMILES: C1[C@H](C=C2[C@H](C1=O)[C@H](N(C3=CC=CC=C3N2)C(=O)C(F)(F)F)C4=CC=C(C=C4)C(F)(F)F)C5=CC=C(C=C5)F
InChI: InChI=1S/C28H19F7N2O2/c29-19-11-7-15(8-12-19)17-13-21-24(23(38)14-17)25(16-5-9-18(10-6-16)27(30,31)32)37(26(39)28(33,34)35)22-4-2-1-3-20(22)36-21/h1-13,17,24-25,36H,14H2/t17-,24+,25+/m0/s1
SMILES: CC(C)COC(=O)OCOP(=O)([C@]1(C[C@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3CCCC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CSC(=N6)NC(C)C)OCOC(=O)OCC(C)C
InChI: InChI=1S/C50H71N6O15PS/c1-12-32-22-50(32,72(62,68-27-66-47(60)64-24-29(2)3)69-28-67-48(61)65-25-30(4)5)55-43(57)40-20-35(23-56(40)44(58)42(49(8,9)10)54-46(59)71-33-15-13-14-16-33)70-41-21-38(39-26-73-45(53-39)51-31(6)7)52-37-19-34(63-11)17-18-36(37)41/h12,17-19,21,26,29-33,35,40,42H,1,13-16,20,22-25,27-28H2,2-11H3,(H,51,53)(H,54,59)(H,55,57)/t32-,35-,40+,42-,50+/m1/s1
SMILES: CC(C)C[C@@H]1C[C@@H](N([C@@H]([C@H]1CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)P(=O)(OC)OC)C(=O)OC(C)(C)C)C(=O)OC
InChI: InChI=1S/C32H43N2O9P/c1-19(2)17-21-18-25(30(37)40-6)34(31(38)43-32(3,4)5)29(44(39,41-7)42-8)22(21)15-16-33-27(35)23-13-9-11-20-12-10-14-24(26(20)23)28(33)36/h9-14,19,21-22,25,29H,15-18H2,1-8H3/t21-,22+,25-,29-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3C
InChI: InChI=1S/C20H31N3O/c1-16-7-3-5-9-18(16)21-20(24)15-22-11-13-23(14-12-22)19-10-6-4-8-17(19)2/h4,6,8,10,16,18H,3,5,7,9,11-15H2,1-2H3,(H,21,24)/p+1/t16-,18+/m0/s1
SMILES: C[C@@H]1[C@@]2(C[C@@H]2C(C1(C#N)O[Si](C)(C)C)(C)C)C(C)(C)O
InChI: InChI=1S/C16H29NO2Si/c1-11-15(14(4,5)18)9-12(15)13(2,3)16(11,10-17)19-20(6,7)8/h11-12,18H,9H2,1-8H3/t11-,12-,15-,16?/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C(=NN=N4)OC5=CC=C(C=C5)N6C=CN=C6
InChI: InChI=1S/C24H23N7O5/c1-33-17-6-2-15(3-7-17)23(32)26-19-12-34-22-20(13-35-21(19)22)31-24(27-28-29-31)36-18-8-4-16(5-9-18)30-11-10-25-14-30/h2-11,14,19-22H,12-13H2,1H3,(H,26,32)/t19-,20-,21+,22+/m0/s1
SMILES: C1CC[C@@H]([C@H](C1)C2=CC=CC3=CC=CC=C32)OC(=O)C(C(=O)O[C@H]4CCCC[C@@H]4C5=CC=CC6=CC=CC=C65)(Cl)Cl
InChI: InChI=1S/C35H34Cl2O4/c36-35(37,33(38)40-31-21-7-5-17-29(31)27-19-9-13-23-11-1-3-15-25(23)27)34(39)41-32-22-8-6-18-30(32)28-20-10-14-24-12-2-4-16-26(24)28/h1-4,9-16,19-20,29-32H,5-8,17-18,21-22H2/t29-,30-,31+,32+/m1/s1
SMILES: C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCC(C(=O)O[C@H](C(=O)O1)CC(C)C)(C)C)CC2=CC(=C(C=C2)OC)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C36H45ClN2O8/c1-21(2)17-29-34(42)45-27(22(3)31-32(47-31)24-11-8-7-9-12-24)13-10-14-30(40)39-26(19-23-15-16-28(44-6)25(37)18-23)33(41)38-20-36(4,5)35(43)46-29/h7-12,14-16,18,21-22,26-27,29,31-32H,13,17,19-20H2,1-6H3,(H,38,41)(H,39,40)/b14-10+/t22-,26+,27-,29-,31+,32+/m0/s1
SMILES: C[C@@H]1CC(=CC(=O)[C@H]1C(=O)OC)NC2=CC=CC(=C2)C(=O)O
InChI: InChI=1S/C16H17NO5/c1-9-6-12(8-13(18)14(9)16(21)22-2)17-11-5-3-4-10(7-11)15(19)20/h3-5,7-9,14,17H,6H2,1-2H3,(H,19,20)/t9-,14+/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@](C(=O)C3=CC=CC=C3O2)([N+](=O)[O-])Cl)OC
InChI: InChI=1S/C17H14ClNO6/c1-23-13-8-7-10(9-14(13)24-2)16-17(18,19(21)22)15(20)11-5-3-4-6-12(11)25-16/h3-9,16H,1-2H3/t16-,17+/m1/s1
SMILES: C1[C@H](C=C2[C@H](C1=O)[C@H](NC(=O)N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C20H18N2O2/c23-17-12-15(13-7-3-1-4-8-13)11-16-18(17)19(22-20(24)21-16)14-9-5-2-6-10-14/h1-11,15,18-19H,12H2,(H2,21,22,24)/t15-,18+,19+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]([C@H]2C(=O)NC3=CC=C(C=C3)Cl)C(=O)NC4=CC=C(C=C4)Cl
InChI: InChI=1S/C21H18Cl2N2O2/c22-14-3-7-16(8-4-14)24-20(26)18-12-1-2-13(11-12)19(18)21(27)25-17-9-5-15(23)6-10-17/h1-10,12-13,18-19H,11H2,(H,24,26)(H,25,27)/t12-,13+,18-,19-/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=O)C
InChI: InChI=1S/C23H30N4O4/c1-16-5-3-4-10-23(16)21(30)27(22(31)24-23)15-20(29)26-13-11-25(12-14-26)19-8-6-18(7-9-19)17(2)28/h6-9,16H,3-5,10-15H2,1-2H3,(H,24,31)/t16-,23+/m0/s1
SMILES: CC1=C([C@@H]([C@H]2C(=N1)CCCC2=O)C3=CC=C(C=C3)F)C(=O)OC4CCCCCC4
InChI: InChI=1S/C24H28FNO3/c1-15-21(24(28)29-18-7-4-2-3-5-8-18)22(16-11-13-17(25)14-12-16)23-19(26-15)9-6-10-20(23)27/h11-14,18,22-23H,2-10H2,1H3/t22-,23-/m0/s1
SMILES: CC(C)(C)C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)N2C=CC(=O)C[C@H]2C3=CC=C(C=C3)C(F)(F)F)COC(=O)C(C)(C)CCCCCCO
InChI: InChI=1S/C43H62F3NO11/c1-39(2,3)35(50)56-31-30(25-54-38(53)42(10,11)21-14-12-13-15-23-48)55-34(33(58-37(52)41(7,8)9)32(31)57-36(51)40(4,5)6)47-22-20-28(49)24-29(47)26-16-18-27(19-17-26)43(44,45)46/h16-20,22,29-34,48H,12-15,21,23-25H2,1-11H3/t29-,30+,31-,32-,33+,34+/m0/s1
SMILES: C[C@H]1C[C@H]([C@H]([C@@H](/C=C(/C([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)C)OC(=O)N)\C)C)OC)OC
InChI: InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12+/t16-,19+,20-,24+,26?,27+,28-/m0/s1
SMILES: COC1=C2C3=CC=CC=C3[C@@H]([C@@H]4C2=C(CCN4)C(=C1OC)O)O
InChI: InChI=1S/C18H19NO4/c1-22-17-13-9-5-3-4-6-10(9)15(20)14-12(13)11(7-8-19-14)16(21)18(17)23-2/h3-6,14-15,19-21H,7-8H2,1-2H3/t14-,15-/m0/s1
SMILES: C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5[C@@]3(CC[C@H](C5)N(C6[C@@H]([C@@H]([C@H](O6)CO)O)O)OC)C
InChI: InChI=1S/C29H45NO8/c1-27-9-6-18(30(36-3)26-25(34)24(33)22(14-31)38-26)13-17(27)4-5-21-20(27)7-10-28(2)19(8-11-29(21,28)35)16-12-23(32)37-15-16/h12,17-22,24-26,31,33-35H,4-11,13-15H2,1-3H3/t17?,18-,19-,20?,21?,22-,24-,25-,26?,27+,28-,29+/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=C(C=C8OC)O)OC)C(=O)N(C7=O)C9=CC=C(C=C9)C=C)C
InChI: InChI=1S/C44H39ClN4O7S/c1-7-22-8-11-24(12-9-22)48-40(51)27-14-13-26-29(36(27)42(48)53)19-30-41(52)49(43(54)44(30,3)38(26)37-32(55-5)17-25(50)18-33(37)56-6)35-20-31(46-47(35)4)39-21(2)28-16-23(45)10-15-34(28)57-39/h7-13,15-18,20,27,29-30,36,38,50H,1,14,19H2,2-6H3/t27-,29+,30-,36-,38+,44+/m0/s1
SMILES: CC1=CN(C(=O)N=C1NC(=O)C)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C12H17N3O5/c1-6-4-15(10-3-8(18)9(5-16)20-10)12(19)14-11(6)13-7(2)17/h4,8-10,16,18H,3,5H2,1-2H3,(H,13,14,17,19)/t8-,9+,10+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@@H](C3=CC=CC=C32)CC4=C(OC(=N4)C)OC(=O)OC)C5=C(C6=CC=CC=C6N5)CC7=C(OC(=N7)C)OC(=O)OC
InChI: InChI=1S/C37H34N4O10S/c1-20-14-16-23(17-15-20)52(44,45)41-31-13-9-7-11-25(31)27(19-30-35(49-22(3)39-30)51-37(43)47-5)33(41)32-26(24-10-6-8-12-28(24)40-32)18-29-34(48-21(2)38-29)50-36(42)46-4/h6-17,27,33,40H,18-19H2,1-5H3/t27-,33-/m1/s1
SMILES: CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)OC5[C@@H]([C@H]([C@H](CO5)O)O)O)C)C
InChI: InChI=1S/C23H24N2O5/c1-11-16-9-25(3)7-6-14(16)12(2)20-19(11)15-8-13(4-5-17(15)24-20)30-23-22(28)21(27)18(26)10-29-23/h4-9,18,21-23,26-28H,10H2,1-3H3/p+1/t18-,21-,22+,23?/m0/s1
SMILES: CC(=C)[C@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@@]([C@]3(CC2)C)(CC[C@@H]5[C@]4(CC=C(C5(C)C)NO)C)C)C(=O)OC
InChI: InChI=1S/C31H49NO3/c1-19(2)20-11-16-31(26(33)35-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32-34)27(3,4)22(28)12-15-30(23,29)7/h13,20-23,25,32,34H,1,9-12,14-18H2,2-8H3/t20-,21-,22+,23+,25+,28-,29+,30+,31+/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)C2(CCCCC2)NC(=O)[C@@H]3[C@@H](C3(C)C)C=C(C)C
InChI: InChI=1S/C24H34N2O2/c1-16(2)15-18-20(23(18,4)5)21(27)26-24(13-9-6-10-14-24)22(28)25-19-12-8-7-11-17(19)3/h7-8,11-12,15,18,20H,6,9-10,13-14H2,1-5H3,(H,25,28)(H,26,27)/t18-,20-/m0/s1
SMILES: C1[C@@H]2C[C@@H]([C@H]1C=C2)SP3(=O)OC4=C(C5=CC=CC=C5C=C4)C6=C(O3)C=CC7=CC=CC=C76
InChI: InChI=1S/C27H21O3PS/c28-31(32-25-16-17-9-10-20(25)15-17)29-23-13-11-18-5-1-3-7-21(18)26(23)27-22-8-4-2-6-19(22)12-14-24(27)30-31/h1-14,17,20,25H,15-16H2/t17-,20+,25+/m1/s1
SMILES: CC[C@@H](C)C(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C18H22N2O5S2/c1-3-11(2)17(21)19-18-20(13-9-27(22,23)10-16(13)26-18)12-4-5-14-15(8-12)25-7-6-24-14/h4-5,8,11,13,16H,3,6-7,9-10H2,1-2H3/t11-,13+,16+/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCNC(=O)N)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC[C@@H](C8=CC=CC=C8)O
InChI: InChI=1S/C51H49N5O11/c1-64-28-29-66-50(63)55-39-24-19-32(12-11-25-53-49(52)62)30-38(39)51(48(55)61)41(46(59)54-31-40(58)33-13-5-2-6-14-33)43-47(60)67-44(35-17-9-4-10-18-35)42(34-15-7-3-8-16-34)56(43)45(51)36-20-22-37(23-21-36)65-27-26-57/h2-10,13-24,30,40-45,57-58H,25-29,31H2,1H3,(H,54,59)(H3,52,53,62)/t40-,41+,42+,43+,44-,45-,51+/m0/s1
SMILES: CCOC(=O)N(CCOCCO)[C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC=C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C44H60N2O10/c1-4-24-53-34-18-19-39-37(29-34)41-35(17-11-13-22-48)33(16-10-12-21-47)28-36-38(45-55-31-32-14-8-7-9-15-32)30-40(44(56-39,42(36)41)54-25-5-2)46(43(50)52-6-3)20-26-51-27-23-49/h4-5,7-9,14-15,18-19,28-29,33,35,40-42,47-49H,1-2,6,10-13,16-17,20-27,30-31H2,3H3/t33-,35+,40-,41+,42+,44+/m0/s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O)O)O
InChI: InChI=1S/C25H27NO7S/c1-25(2,3)24(31)32-13-17-19(27)20(28)18(23(33-17)34-14-9-5-4-6-10-14)26-21(29)15-11-7-8-12-16(15)22(26)30/h4-12,17-20,23,27-28H,13H2,1-3H3/t17-,18-,19-,20-,23+/m1/s1
SMILES: CN(C)CC1=CN(N=N1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)CC4=CC=CC=C4
InChI: InChI=1S/C18H25N5O4S/c1-22(2)8-14-9-23(21-19-14)16-11-27-17-15(10-26-18(16)17)20-28(24,25)12-13-6-4-3-5-7-13/h3-7,9,15-18,20H,8,10-12H2,1-2H3/t15-,16-,17+,18+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([S+]1CC(COS(=O)(=O)O)O)CO)O)O
InChI: InChI=1S/C8H16O8S2/c9-1-7-8(12)6(11)4-17(7)3-5(10)2-16-18(13,14)15/h5-12H,1-4H2/p+1/t5?,6-,7-,8+,17?/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2NC(=O)C3(CCCC3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C22H30ClNO/c1-20(2)16-10-13-21(20,3)18(14-16)24-19(25)22(11-4-5-12-22)15-6-8-17(23)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3,(H,24,25)/t16-,18-,21+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CC(=O)OC
InChI: InChI=1S/C21H27N3O4S/c1-13-7-6-10-16(14(13)2)22-18(25)12-29-21-23-17-9-5-4-8-15(17)20(27)24(21)11-19(26)28-3/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3,(H,22,25)/t13-,14-,16-/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C
InChI: InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,13,15,17-20,23-26H,11-12,14,16H2,1-6H3/b8-7+/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1
SMILES: CC1=C(C2=C([C@H]([C@@H]3N2C[C@H]4[C@@H]3N4C(=O)OC(C)(C)C)COC(=O)N)C(=C1OC)OCC5=CC=CC=C5)OC
InChI: InChI=1S/C28H35N3O7/c1-15-23(34-5)22-19(25(24(15)35-6)36-13-16-10-8-7-9-11-16)17(14-37-26(29)32)20-21-18(12-30(20)22)31(21)27(33)38-28(2,3)4/h7-11,17-18,20-21H,12-14H2,1-6H3,(H2,29,32)/t17-,18+,20+,21+,31?/m1/s1
SMILES: C[C@H](CCC[C@](C)(CO)O)[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
InChI: InChI=1S/C27H44O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10+/t18-,22-,23-,24+,25+,26-,27-/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)NCCC(=O)O)C
InChI: InChI=1S/C15H23NO8/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)16-6-5-7(17)18/h8-11,13H,5-6H2,1-4H3,(H,16,19)(H,17,18)/t8-,9-,10-,11-,13+/m1/s1
SMILES: CN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)O)O)CCCCO)CCCCO)C(=O)NCCOCCO
InChI: InChI=1S/C31H47N3O9/c1-34(30(39)32-11-15-42-16-14-37)27-19-25(33-41-2)23-17-20(7-3-5-12-35)22(8-4-6-13-36)28-24-18-21(38)9-10-26(24)43-31(27,40)29(23)28/h9-10,17-18,20,22,27-29,35-38,40H,3-8,11-16,19H2,1-2H3,(H,32,39)/t20-,22+,27-,28+,29+,31+/m0/s1
SMILES: CCC/C=C/CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C18H32O11/c1-2-3-4-5-6-26-18-16(14(24)12(22)10(8-20)28-18)29-17-15(25)13(23)11(21)9(7-19)27-17/h4-5,9-25H,2-3,6-8H2,1H3/b5-4+/t9-,10-,11+,12+,13+,14+,15-,16-,17+,18-/m1/s1
SMILES: COC1=C(C=CC(=C1)/C=C/[C@]2([C@H](C([C@H]([C@@H](O2)OC3=CC=CC=C3)O)(O)O)O)CO)O
InChI: InChI=1S/C21H24O9/c1-28-16-11-13(7-8-15(16)23)9-10-20(12-22)19(25)21(26,27)17(24)18(30-20)29-14-5-3-2-4-6-14/h2-11,17-19,22-27H,12H2,1H3/b10-9+/t17-,18+,19+,20+/m0/s1
SMILES: [2H][C@]1([C@@](C([C@@H](O1)N2C=C(C(=O)NC2=O)C)([2H])[2H])([2H])O)CO
InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i2D2,6D,7D
SMILES: CC(=CCC/C(=C/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)/C)C
InChI: InChI=1S/C30H50/c1-22(2)12-9-13-23(3)14-10-15-25-24(4)16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h12,14,25-27H,4,9-11,13,15-21H2,1-3,5-8H3/b23-14+/t25-,26+,27+,29+,30+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C)[C@@H]1C5=CC(=C(C(=C5)Br)O)OC)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C27H23BrClFN4O6/c1-27-15(23(36)33(24(27)37)13-4-5-18(30)17(29)10-13)11-19-14(6-7-32-25(38)31(2)26(39)34(19)32)21(27)12-8-16(28)22(35)20(9-12)40-3/h4-6,8-10,15,19,21,35H,7,11H2,1-3H3/t15-,19+,21-,27+/m0/s1
SMILES: CC1=C[C@H]2[C@H](CC3(C[C@H]2[C@H](C)COS(=O)(=O)C4=CC=C(C=C4)C)OCCO3)[C@@H](C1)[C@H](CS(=O)(=O)C5=CC=C(C=C5)C)C(C)C
InChI: InChI=1S/C35H48O7S2/c1-23(2)34(22-43(36,37)28-11-7-24(3)8-12-28)31-18-26(5)17-30-32(19-35(20-33(30)31)40-15-16-41-35)27(6)21-42-44(38,39)29-13-9-25(4)10-14-29/h7-14,17,23,27,30-34H,15-16,18-22H2,1-6H3/t27-,30-,31-,32+,33+,34-/m1/s1
SMILES: C[C@@]12CC[C@H](C[C@H]1CC[C@H]3[C@H]2CC[C@]4([C@@H]3CC[C@H]4NC=O)C)OC=O
InChI: InChI=1S/C21H33NO3/c1-20-9-7-15(25-13-24)11-14(20)3-4-16-17-5-6-19(22-12-23)21(17,2)10-8-18(16)20/h12-19H,3-11H2,1-2H3,(H,22,23)/t14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)NC(=O)[C@H](CC(=O)O)N)O)O
InChI: InChI=1S/C19H33N3O13/c1-6(25)21-12-14(29)16(9(5-24)34-18(12)32-2)35-19-15(30)11(13(28)8(4-23)33-19)22-17(31)7(20)3-10(26)27/h7-9,11-16,18-19,23-24,28-30H,3-5,20H2,1-2H3,(H,21,25)(H,22,31)(H,26,27)/t7-,8+,9+,11-,12+,13-,14+,15+,16+,18+,19-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)CC4=CC=CC=C4
InChI: InChI=1S/C28H27N5/c1-19(2)21-8-10-22(11-9-21)26-25-16-33(15-20-6-4-3-5-7-20)13-12-23(25)24(14-29)27(32)28(26,17-30)18-31/h3-12,19,24-26,32H,13,15-16H2,1-2H3/t24-,25-,26-/m1/s1
SMILES: COC1=CC=CC2=C1OC(=C2)C(=O)N(CC3=CC4=C(C=C3)OCO4)[C@@H]5CC(=C[C@@H]([C@H]5O)OC6=CC=CC=C6I)C(=O)NCCO
InChI: InChI=1S/C33H31IN2O9/c1-41-26-8-4-5-20-15-29(45-31(20)26)33(40)36(17-19-9-10-25-27(13-19)43-18-42-25)23-14-21(32(39)35-11-12-37)16-28(30(23)38)44-24-7-3-2-6-22(24)34/h2-10,13,15-16,23,28,30,37-38H,11-12,14,17-18H2,1H3,(H,35,39)/t23-,28+,30+/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@H]3CC[C@@H]4C5=CC(=O)OC5)C)O)O
InChI: InChI=1S/C23H34O4/c1-22-8-7-15(24)10-14(22)3-4-16-18-6-5-17(13-9-21(26)27-12-13)23(18,2)20(25)11-19(16)22/h9,14-20,24-25H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,19+,20-,22+,23-/m1/s1
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C
InChI: InChI=1S/C15H27N3O9/c1-5(16)13(23)18-9(14(24)25)6(2)26-15-10(17-7(3)20)12(22)11(21)8(4-19)27-15/h5-6,8-12,15,19,21-22H,4,16H2,1-3H3,(H,17,20)(H,18,23)(H,24,25)/t5-,6+,8+,9-,10+,11-,12+,15-/m0/s1
SMILES: C=C1CC[C@@H]2[C@@H]([C@@H]3[C@@H]1C[C@@H](C3=C)O)OC(=O)C2=C
InChI: InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11+,12-,13-,14-/m0/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5CCCCC5)C
InChI: InChI=1S/C26H40O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h17-18,20-23H,3-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1
SMILES: CC[S@](=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]3COC(O3)(C)C
InChI: InChI=1S/C14H24O7S/c1-6-22(15)21-10-9(8-7-16-13(2,3)18-8)17-12-11(10)19-14(4,5)20-12/h8-12H,6-7H2,1-5H3/t8-,9+,10-,11+,12+,22+/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI: InChI=1S/C24H27Cl2N3O3/c25-20-6-3-7-21(22(20)26)29-14-12-28(13-15-29)17-10-8-16(9-11-17)27-23(30)18-4-1-2-5-19(18)24(31)32/h3,6-11,18-19H,1-2,4-5,12-15H2,(H,27,30)(H,31,32)/t18-,19+/m1/s1
SMILES: CC1=NN2[C@H]([C@@H]3C(=O)C[C@@H](C=C3NC2=N1)C4=CC=C(C=C4)F)C5=CC(=CC(=C5)F)F
InChI: InChI=1S/C22H17F3N4O/c1-11-26-22-27-18-8-13(12-2-4-15(23)5-3-12)9-19(30)20(18)21(29(22)28-11)14-6-16(24)10-17(25)7-14/h2-8,10,13,20-21H,9H2,1H3,(H,26,27,28)/t13-,20+,21+/m1/s1
SMILES: COC1=CC=CC=C1[C@@H]2C[C@H]3[C@@]4(CCN3CC5=CC=CC=C5)C6=CC=CC=C6NC4=C2C(=O)OC
InChI: InChI=1S/C30H30N2O3/c1-34-25-15-9-6-12-21(25)22-18-26-30(16-17-32(26)19-20-10-4-3-5-11-20)23-13-7-8-14-24(23)31-28(30)27(22)29(33)35-2/h3-15,22,26,31H,16-19H2,1-2H3/t22-,26-,30+/m0/s1
SMILES: C[C@@]12CCC[C@@]([C@@H]1CO)(CN(C2)CC3=CC=CC=C3)COCOC
InChI: InChI=1S/C20H31NO3/c1-19-9-6-10-20(18(19)12-22,15-24-16-23-2)14-21(13-19)11-17-7-4-3-5-8-17/h3-5,7-8,18,22H,6,9-16H2,1-2H3/t18-,19+,20-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)COC2=CC=C(C=C2)N3C(=O)[C@@H]4[C@@H](C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57
InChI: InChI=1S/C33H25NO4/c1-19-10-12-20(13-11-19)27(35)18-38-22-16-14-21(15-17-22)34-32(36)30-28-23-6-2-3-7-24(23)29(31(30)33(34)37)26-9-5-4-8-25(26)28/h2-17,28-31H,18H2,1H3/t28?,29?,30-,31-/m0/s1
SMILES: C=CCCOC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOC4CCCCO4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OC8=CC9=CC=CC=C9C=C8)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C58H66N2O9/c1-3-5-33-65-57(63)60(39-44-22-16-21-41-18-8-9-23-47(41)44)53-38-51(59-69-54-25-12-15-34-64-54)49-36-43(20-10-13-30-61)48(24-11-14-31-62)55-50-37-46(67-45-27-26-40-17-6-7-19-42(40)35-45)28-29-52(50)68-58(53,56(49)55)66-32-4-2/h3-4,6-9,16-19,21-23,26-29,35-37,43,48,53-56,61-62H,1-2,5,10-15,20,24-25,30-34,38-39H2/t43-,48+,53-,54?,55+,56+,58+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H]3C(=O)CC(C=C3NC4=C(N2)C=CC(=C4)C(=O)C5=CC=CC=C5)(C)C
InChI: InChI=1S/C29H28N2O2/c1-18-9-11-19(12-10-18)27-26-24(16-29(2,3)17-25(26)32)30-23-15-21(13-14-22(23)31-27)28(33)20-7-5-4-6-8-20/h4-16,26-27,30-31H,17H2,1-3H3/t26-,27-/m0/s1
SMILES: C[C@@H]1[C@H](C[C@@H](OC1=O)CCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O
InChI: InChI=1S/C24H32O4Si/c1-18-22(25)17-19(28-23(18)26)15-16-27-29(24(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19,22,25H,15-17H2,1-4H3/t18-,19+,22+/m1/s1