EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C55H60O10/c1-40-48(57-33-41-21-9-3-10-22-41)50(59-35-43-25-13-5-14-26-43)53(62-38-46-31-19-8-20-32-46)55(64-40)63-39-47-49(58-34-42-23-11-4-12-24-42)51(60-36-44-27-15-6-16-28-44)52(54(56-2)65-47)61-37-45-29-17-7-18-30-45/h3-32,40,47-55H,33-39H2,1-2H3/t40-,47+,48+,49+,50+,51-,52+,53-,54-,55+/m0/s1
SMILES: C[C@H](CCCS(=O)(=O)C(C)(C)C)C1=CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI: InChI=1S/C19H34O3S/c1-14(8-7-13-23(21,22)18(2,3)4)15-10-11-16-17(20)9-6-12-19(15,16)5/h10,14,16-17,20H,6-9,11-13H2,1-5H3/t14-,16+,17+,19-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)N[C@@H]2CCN3C(=CC=N3)C2)C(C)C
InChI: InChI=1S/C18H29N3O2/c1-12(2)16-5-4-13(3)10-17(16)23-18(22)20-14-7-9-21-15(11-14)6-8-19-21/h6,8,12-14,16-17H,4-5,7,9-11H2,1-3H3,(H,20,22)/t13-,14-,16+,17-/m1/s1
SMILES: C1[C@@H]2C[C@@H]3[C@H]1[C@@H]([C@H]2C(=O)NCC4=CC=CC=C4)C(=O)O3
InChI: InChI=1S/C16H17NO3/c18-15(17-8-9-4-2-1-3-5-9)13-10-6-11-12(7-10)20-16(19)14(11)13/h1-5,10-14H,6-8H2,(H,17,18)/t10-,11+,12-,13+,14+/m1/s1
SMILES: COC1([C@@]2([C@H]3CC/C=C\C(C[C@H]3[C@]1(C(=C2Cl)Cl)Cl)Br)Cl)OC
InChI: InChI=1S/C15H17BrCl4O2/c1-21-15(22-2)13(19)9-6-4-3-5-8(16)7-10(9)14(15,20)12(18)11(13)17/h3,5,8-10H,4,6-7H2,1-2H3/b5-3-/t8?,9-,10+,13-,14+/m0/s1
SMILES: CCOC(=O)N1CC[C@H]([C@@H](C1)C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3C(=O)NC4=CC=CC=C4C
InChI: InChI=1S/C27H31N3O5S/c1-4-35-27(32)30-16-15-24(19(3)17-30)29-36(33,34)25-14-8-10-20-21(25)11-7-12-22(20)26(31)28-23-13-6-5-9-18(23)2/h5-14,19,24,29H,4,15-17H2,1-3H3,(H,28,31)/t19-,24-/m1/s1
SMILES: CCCOCCC1=CC(=CC=C1)C[C@H](CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O)O
InChI: InChI=1S/C27H42O6/c1-2-15-33-16-14-20-8-7-9-21(17-20)18-22(28)12-13-24-23(25(29)19-26(24)30)10-5-3-4-6-11-27(31)32/h7-9,17,22-24,26,28,30H,2-6,10-16,18-19H2,1H3,(H,31,32)/t22-,23+,24+,26+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N(CCCOC)C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CCC(C6)O)C)C=C5C(=O)C7=CC(=C(C=C7)F)F)C)O
InChI: InChI=1S/C42H52F2N2O5/c1-27(28-9-6-5-7-10-28)45-37(49)46(21-8-22-51-4)26-41(50)18-15-35-39(41,3)17-14-34-38(2)16-13-30(47)24-40(38)19-20-42(34,35)31(25-40)36(48)29-11-12-32(43)33(44)23-29/h5-7,9-12,19-20,23,25,27,30,34-35,47,50H,8,13-18,21-22,24,26H2,1-4H3,(H,45,49)/t27-,30?,34-,35-,38-,39+,40+,41-,42-/m1/s1
SMILES: C[C@@H]1[C@@H](OC(O1)(C)C)[C@H]2C[C@H](C(=O)O2)OC(=O)C
InChI: InChI=1S/C12H18O6/c1-6-10(18-12(3,4)17-6)8-5-9(11(14)16-8)15-7(2)13/h6,8-10H,5H2,1-4H3/t6-,8-,9-,10-/m1/s1
SMILES: CC1=CC2=C(C=C1)N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=C(C=C4)N=CC5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C26H23N3O2/c1-17-5-14-25-24(15-17)22-3-2-4-23(22)26(28-25)19-8-10-20(11-9-19)27-16-18-6-12-21(13-7-18)29(30)31/h2-3,5-16,22-23,26,28H,4H2,1H3/t22-,23-,26-/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)OC(C)(C)C)SC1)COC(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C22H25FN2O7S/c1-12(26)30-9-14-11-33-19-17(24-21(29)32-22(2,3)4)18(27)25(19)16(14)10-31-20(28)13-5-7-15(23)8-6-13/h5-8,17,19H,9-11H2,1-4H3,(H,24,29)/t17-,19-/m1/s1
SMILES: CCOC1=CC2=C(C(=C1)[N+](=O)[O-])N[C@@H]([C@H]3[C@H]2C=CC3)C(C)C
InChI: InChI=1S/C17H22N2O3/c1-4-22-11-8-14-12-6-5-7-13(12)16(10(2)3)18-17(14)15(9-11)19(20)21/h5-6,8-10,12-13,16,18H,4,7H2,1-3H3/t12-,13-,16-/m1/s1
SMILES: CCCCCCCCO[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OCCCCCCCC)OCC2=CC=CC=C2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC)COCC6=CC=CC=C6)COCC7=CC=CC=C7
InChI: InChI=1S/C64H86O11/c1-4-6-8-10-12-29-41-68-57-55(48-66-43-50-31-19-14-20-32-50)74-64(62(72-47-54-39-27-18-28-40-54)59(57)69-42-30-13-11-9-7-5-2)75-58-56(49-67-44-51-33-21-15-22-34-51)73-63(65-3)61(71-46-53-37-25-17-26-38-53)60(58)70-45-52-35-23-16-24-36-52/h14-28,31-40,55-64H,4-13,29-30,41-49H2,1-3H3/t55-,56-,57+,58-,59+,60+,61-,62-,63-,64+/m1/s1
SMILES: CCCC1(C(=O)N(C(=O)N1)CC(=O)N[C@@H]2CCCC[C@H]2C)CCC
InChI: InChI=1S/C18H31N3O3/c1-4-10-18(11-5-2)16(23)21(17(24)20-18)12-15(22)19-14-9-7-6-8-13(14)3/h13-14H,4-12H2,1-3H3,(H,19,22)(H,20,24)/t13-,14-/m1/s1
SMILES: C[C@@H](CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C)CCO
InChI: InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15-,16+,17-,19+,20-/m0/s1
SMILES: CC(C)CCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C19H25F3N2O4/c1-11(2)6-7-23-14-9-26-17-15(10-27-16(14)17)28-18(25)24-13-5-3-4-12(8-13)19(20,21)22/h3-5,8,11,14-17,23H,6-7,9-10H2,1-2H3,(H,24,25)/t14-,15+,16+,17+/m0/s1
SMILES: CC[C@H]([C@@H]1[C@H](C[C@@](O1)(C)[C@]2([C@@H](C[C@](O2)(CC)[C@H](C)O)C)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]3[C@H](C[C@H]([C@@](O3)(CC)O)C)C)O
InChI: InChI=1S/C33H60O8/c1-12-25(27(36)22(8)26(35)23(9)28-18(4)15-20(6)32(37,14-3)40-28)29-19(5)16-30(11,39-29)33(38)21(7)17-31(13-2,41-33)24(10)34/h18-26,28-29,34-35,37-38H,12-17H2,1-11H3/t18-,19-,20+,21+,22-,23-,24-,25-,26+,28-,29-,30-,31+,32-,33+/m0/s1
SMILES: CCCCN(CCCC)C[C@@H](COC1=CC=C(C=C1)[C@H]2[C@@H](C(OC3=C2C=CC(=C3)OC)(C)C)C4=CC=CC=C4)O
InChI: InChI=1S/C35H47NO4/c1-6-8-21-36(22-9-7-2)24-28(37)25-39-29-17-15-26(16-18-29)33-31-20-19-30(38-5)23-32(31)40-35(3,4)34(33)27-13-11-10-12-14-27/h10-20,23,28,33-34,37H,6-9,21-22,24-25H2,1-5H3/t28-,33+,34-/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@H]3COC[C@@H](O3)CN)N
InChI: InChI=1S/C17H34N4O9/c18-2-6-4-26-5-10(27-6)29-15-7(19)1-8(20)16(14(15)25)30-17-13(24)11(21)12(23)9(3-22)28-17/h6-17,22-25H,1-5,18-21H2/t6-,7-,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+/m0/s1
SMILES: C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@H]1OCC7=CC=CC=C7CN=C=S)OC5=C(C=C4)O)O
InChI: InChI=1S/C29H32N2O4S/c32-22-8-7-19-13-24-29(33)10-9-23(34-16-21-4-2-1-3-20(21)14-30-17-36)27-28(29,25(19)26(22)35-27)11-12-31(24)15-18-5-6-18/h1-4,7-8,18,23-24,27,32-33H,5-6,9-16H2/t23-,24+,27-,28-,29+/m0/s1
SMILES: C[C@H]1COC(O[C@H]1[C@@H](C)/C=C\CC[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC)C)OCOC)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C28H44O7/c1-18(25-19(2)16-32-28(35-25)22-12-14-23(30-6)15-13-22)10-8-9-11-24-20(3)26(33-17-29-5)21(4)27(31-7)34-24/h8,10,12-15,18-21,24-28H,9,11,16-17H2,1-7H3/b10-8-/t18-,19-,20-,21+,24-,25-,26-,27+,28?/m0/s1
SMILES: C1=CC=C2C(=C1)C=CC=C2CNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)NC(=O)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C28H25ClN6O4/c29-19-10-8-17(9-11-19)27(38)34-22-24(37)21(13-36)39-28(22)35-15-33-23-25(31-14-32-26(23)35)30-12-18-6-3-5-16-4-1-2-7-20(16)18/h1-11,14-15,21-22,24,28,36-37H,12-13H2,(H,34,38)(H,30,31,32)/t21-,22-,24-,28-/m1/s1
SMILES: CCOC1=CC=CC=C1C[C@H](C[C@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI: InChI=1S/C29H33NO4/c1-2-34-27-15-9-7-13-22(27)17-24(31)18-23(16-20-10-4-3-5-11-20)29(33)30-28-25-14-8-6-12-21(25)19-26(28)32/h3-15,23-24,26,28,31-32H,2,16-19H2,1H3,(H,30,33)/t23-,24+,26+,28-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=C(C=CC(=C5)Br)O
InChI: InChI=1S/C24H19BrN2O4/c25-16-11-12-19(28)18(13-16)21-20-22(31-27(21)17-9-5-2-6-10-17)24(30)26(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22,28H,14H2/t20-,21-,22+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1CN3[C@@H]([C@H]4CC=C[C@H]4C5=C3C2=CC6=CC=CC=C65)C(=O)[O-]
InChI: InChI=1S/C23H21NO2/c25-23(26)22-18-10-4-9-17(18)20-16-7-2-1-5-13(16)11-19-15-8-3-6-14(15)12-24(22)21(19)20/h1-5,7-9,11,14-15,17-18,22H,6,10,12H2,(H,25,26)/p-1/t14-,15-,17+,18-,22-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)C4=CC=CC=C4Cl
InChI: InChI=1S/C21H27ClN4O3/c1-15-6-4-5-9-21(15)19(28)26(20(29)23-21)14-18(27)25-12-10-24(11-13-25)17-8-3-2-7-16(17)22/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,23,29)/t15-,21-/m1/s1
SMILES: C[C@H]([C@@]1(CN(C[C@H]1C2=CC(=C(C=C2)OC)OCC#C)C(=O)OC)C)O
InChI: InChI=1S/C19H25NO5/c1-6-9-25-17-10-14(7-8-16(17)23-4)15-11-20(18(22)24-5)12-19(15,3)13(2)21/h1,7-8,10,13,15,21H,9,11-12H2,2-5H3/t13-,15+,19+/m1/s1
SMILES: CCOC1=C(C2=C(C=C1)C(=CC(=N2)C3=CSC(=N3)NC(C)C)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O)Br
InChI: InChI=1S/C40H51BrN6O8S/c1-8-22-18-40(22,36(50)51)46-34(48)28-16-24(19-47(28)35(49)33(39(5,6)7)45-38(52)55-23-12-10-11-13-23)54-30-17-26(27-20-56-37(44-27)42-21(3)4)43-32-25(30)14-15-29(31(32)41)53-9-2/h8,14-15,17,20-24,28,33H,1,9-13,16,18-19H2,2-7H3,(H,42,44)(H,45,52)(H,46,48)(H,50,51)/t22-,24-,28+,33-,40-/m1/s1
SMILES: C[C@]1([C@@H]([C@@]1(C#N)C(=O)N)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C19H16N2O2/c1-18(16(22)14-10-6-3-7-11-14)15(13-8-4-2-5-9-13)19(18,12-20)17(21)23/h2-11,15H,1H3,(H2,21,23)/t15-,18-,19-/m0/s1
SMILES: CCOC(=O)CC1=C(N=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCC4=CC(=O)C(=CN4O)O)/C5=CSC(=N5)N)SC2)C(=O)O)C
InChI: InChI=1S/C27H27N7O10S4/c1-3-43-18(37)5-17-11(2)29-27(48-17)47-9-12-8-45-24-20(23(39)34(24)21(12)25(40)41)31-22(38)19(14-10-46-26(28)30-14)32-44-7-13-4-15(35)16(36)6-33(13)42/h4,6,10,20,24,36,42H,3,5,7-9H2,1-2H3,(H2,28,30)(H,31,38)(H,40,41)/b32-19-/t20-,24-/m1/s1
SMILES: CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C[C@H]([C@@H]([C@H]1O)C)O)CC)C)/C)C
InChI: InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21+,23-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)OC(=O)CCC(=O)N[C@@H]3CSSC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC3=O)CC(=O)N)CCCN=C(N)N)C(=O)O
InChI: InChI=1S/C31H44FN11O14S2/c32-13-9-43(31(55)42-25(13)49)23-7-18(19(10-44)56-23)57-24(48)4-3-21(46)39-16-11-58-59-12-17(29(53)54)41-27(51)14(2-1-5-36-30(34)35)38-22(47)8-37-26(50)15(6-20(33)45)40-28(16)52/h9,14-19,23,44H,1-8,10-12H2,(H2,33,45)(H,37,50)(H,38,47)(H,39,46)(H,40,52)(H,41,51)(H,53,54)(H4,34,35,36)(H,42,49,55)/t14-,15+,16+,17+,18-,19+,23+/m0/s1
SMILES: CN(C)[C@H]1[C@H](O[C@@H]2[C@H]1OC3=NC(=O)C=CN23)CO
InChI: InChI=1S/C11H15N3O4/c1-13(2)8-6(5-15)17-10-9(8)18-11-12-7(16)3-4-14(10)11/h3-4,6,8-10,15H,5H2,1-2H3/t6-,8+,9+,10-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC4=NC=CN4C3)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C16H19N3O4S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)24-9-5-10-17-3-4-18(10)6-9/h3-4,7-9,11-12,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,9+,11-,12-/m1/s1
SMILES: C[C@@]12CC=C3[C@H]([C@H]1CC[C@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=C[C@]83C
InChI: InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3/t28-,29+,31-,36+,37+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)[NH2+]CC2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C19H25N/c1-14-7-5-12-19(15(14)2)20-13-17-10-6-9-16-8-3-4-11-18(16)17/h3-4,6,8-11,14-15,19-20H,5,7,12-13H2,1-2H3/p+1/t14-,15-,19-/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H](CCN2S(=O)(=O)N(C)CC=C)N(C1=O)C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C18H22N4O3S2/c1-4-10-20(3)27(24,25)21-11-9-14-16(21)12(2)17(23)22(14)18-19-13-7-5-6-8-15(13)26-18/h4-8,12,14,16H,1,9-11H2,2-3H3/t12-,14-,16+/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)C4=CC=CC=C4CNC(=O)OCC=C)CSC5=NN=NN5C6=CC=C(C=C6)O
InChI: InChI=1S/C37H37N5O6S/c1-3-20-46-37(45)38-21-29-6-4-5-7-32(29)26-12-14-28(15-13-26)35-47-33(24(2)34(48-35)27-10-8-25(22-43)9-11-27)23-49-36-39-40-41-42(36)30-16-18-31(44)19-17-30/h3-19,24,33-35,43-44H,1,20-23H2,2H3,(H,38,45)/t24-,33+,34+,35+/m0/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2CCCN2CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)OC
InChI: InChI=1S/C21H28N2O4/c1-26-14-9-10-17(19(12-14)27-2)18-8-5-11-22(18)13-23-20(24)15-6-3-4-7-16(15)21(23)25/h9-10,12,15-16,18H,3-8,11,13H2,1-2H3/t15-,16+,18-/m1/s1
SMILES: CC1(CC(=O)C[C@H]([C@@H]1[N+](=O)[O-])C2=CC=C(C=C2)Cl)C
InChI: InChI=1S/C14H16ClNO3/c1-14(2)8-11(17)7-12(13(14)16(18)19)9-3-5-10(15)6-4-9/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](C)CCC2=C([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)OC(=O)C)C)C
InChI: InChI=1S/C38H54O8S/c1-22-8-12-29(13-9-22)47(41,42)43-21-23(2)10-15-33-24(3)36-34(46-33)19-32-30-14-11-27-18-28(44-25(4)39)16-17-37(27,6)31(30)20-35(38(32,36)7)45-26(5)40/h8-9,12-13,23,27-28,30-32,34-36H,10-11,14-21H2,1-7H3/t23-,27+,28+,30-,31+,32+,34+,35-,36+,37+,38-/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)OCCO)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)C(=O)N(C2=O)C9=CC=CC=C9
InChI: InChI=1S/C42H35N3O7/c1-42-32(39(48)45(41(42)50)26-7-3-2-4-8-26)23-31-29(36(42)24-13-17-28(18-14-24)51-22-21-46)19-20-30-35(31)40(49)44(38(30)47)27-15-11-25(12-16-27)37-43-33-9-5-6-10-34(33)52-37/h2-19,30-32,35-36,46H,20-23H2,1H3/t30-,31+,32-,35-,36-,42+/m0/s1
SMILES: C[C@]12C3=CC(=CC1=C(C(=C4[C@@]2(C(=CC(=C4)C(C)(C)C)C5=CC=CC=C53)C)Br)Br)C(C)(C)C
InChI: InChI=1S/C30H32Br2/c1-27(2,3)17-13-21-19-11-9-10-12-20(19)22-14-18(28(4,5)6)16-24-26(32)25(31)23(15-17)29(21,7)30(22,24)8/h9-16H,1-8H3/t29-,30-/m0/s1
SMILES: CCOC1=CC=C(C=C1)N2C(=O)[C@@H]([C@H](C2=O)CC3=CC=C(C=C3)C)C
InChI: InChI=1S/C21H23NO3/c1-4-25-18-11-9-17(10-12-18)22-20(23)15(3)19(21(22)24)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3/t15-,19-/m1/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)[C@H](C)OC(=O)C)CN(C)CC4=C5C=CC=CC5=CC6=CC=CC=C64
InChI: InChI=1S/C41H44N2O6/c1-26-38(24-43(4)23-37-35-11-7-5-9-33(35)21-34-10-6-8-12-36(34)37)48-41(49-39(26)31-17-15-30(25-44)16-18-31)32-19-13-29(14-20-32)22-42-40(46)27(2)47-28(3)45/h5-21,26-27,38-39,41,44H,22-25H2,1-4H3,(H,42,46)/t26-,27-,38+,39+,41?/m0/s1
SMILES: CCC[C@H]1[C@@H]([C@H]2[C@@H](C[C@@H]([C@H]2C1=O)CO)COC(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C21H28O4/c1-3-7-17-18(14-8-5-4-6-9-14)19-16(12-25-13(2)23)10-15(11-22)20(19)21(17)24/h4-6,8-9,15-20,22H,3,7,10-12H2,1-2H3/t15-,16+,17+,18+,19-,20-/m1/s1
SMILES: CC1=NC(=C([C@H]([C@H]1C(=O)N)C2=CC=CO2)C#N)SCC(=O)[O-]
InChI: InChI=1S/C14H13N3O4S/c1-7-11(13(16)20)12(9-3-2-4-21-9)8(5-15)14(17-7)22-6-10(18)19/h2-4,11-12H,6H2,1H3,(H2,16,20)(H,18,19)/p-1/t11-,12-/m0/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)N(N=N3)CC(=O)NC4=CC(=CC=C4)F
InChI: InChI=1S/C20H18FN5O3/c1-2-12-6-8-15(9-7-12)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-14-5-3-4-13(21)10-14/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18+/m0/s1
SMILES: CN1CCC23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18?/m0/s1
SMILES: COC1=CC(=CC2=C1N[C@@H]([C@H]3[C@@H]2[C@@H]([C@@H](C3)SC4=CC=CC=C4[N+](=O)[O-])Cl)C5=CC=CC6=CC=CC=C65)[N+](=O)[O-]
InChI: InChI=1S/C29H24ClN3O5S/c1-38-23-14-17(32(34)35)13-20-26-21(15-25(27(26)30)39-24-12-5-4-11-22(24)33(36)37)28(31-29(20)23)19-10-6-8-16-7-2-3-9-18(16)19/h2-14,21,25-28,31H,15H2,1H3/t21-,25-,26-,27-,28-/m1/s1
SMILES: CC(=O)O[C@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=C(C(=C(C=C34)[N+](=O)[O-])O)[N+](=O)[O-])O[N+](=O)[O-])C)C#C
InChI: InChI=1S/C22H23N3O10/c1-4-22(34-11(2)26)8-7-15-13-6-5-12-14(9-16(23(28)29)20(27)19(12)24(30)31)18(13)17(35-25(32)33)10-21(15,22)3/h1,9,13,15,17-18,27H,5-8,10H2,2-3H3/t13-,15-,17+,18-,21-,22-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1[C@@H](N(C1=O)C(=O)OC)C2=CC=NC=C2
InChI: InChI=1S/C19H30N2O4Si/c1-12(2)26(13(3)4,14(5)6)25-17-16(15-8-10-20-11-9-15)21(18(17)22)19(23)24-7/h8-14,16-17H,1-7H3/t16-,17+/m0/s1
SMILES: CCCC1=CC=C(C=C1)O[C@@H]2[C@@H](OC3=C(C2=O)C=CC(=C3C)OCC4=CN(N=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C30H30N2O4/c1-4-8-22-11-13-25(14-12-22)36-30-21(3)35-29-20(2)27(16-15-26(29)28(30)33)34-19-23-17-31-32(18-23)24-9-6-5-7-10-24/h5-7,9-18,21,30H,4,8,19H2,1-3H3/t21-,30+/m0/s1
SMILES: C[C@@H](C(=O)OC1=CC=C(C=C1)Br)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]5[C@H]4C5
InChI: InChI=1S/C20H18BrNO4/c1-9(20(25)26-11-4-2-10(21)3-5-11)22-18(23)16-12-6-7-13(15-8-14(12)15)17(16)19(22)24/h2-7,9,12-17H,8H2,1H3/t9-,12-,13+,14+,15-,16+,17-/m0/s1
SMILES: CCCCC(=O)N(CCC1=CC(=CC=C1)F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C30H36FIN2O7/c1-3-4-8-27(37)34(11-9-19-6-5-7-22(31)13-19)24-16-21(30(39)33-10-12-35)17-25(28(24)38)41-29-23(32)14-20(18-36)15-26(29)40-2/h5-7,13-15,17-18,24-25,28,35,38H,3-4,8-12,16H2,1-2H3,(H,33,39)/t24-,25+,28+/m1/s1
SMILES: CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=C(C[C@@H]([C@@H]3C#N)N4C)C(=C(C(=C5O)OC)C)OC)CNC(=O)/C=C/C6=CC=C(C=C6)OC7CCOCC7)C(=C1OC)O)OC
InChI: InChI=1S/C42H50N4O9/c1-22-39(50-4)27-19-30-36-35-28(40(51-5)23(2)42(53-7)38(35)49)18-29(45(36)3)31(20-43)46(30)32(34(27)37(48)41(22)52-6)21-44-33(47)13-10-24-8-11-25(12-9-24)55-26-14-16-54-17-15-26/h8-13,26,29-32,36,48-49H,14-19,21H2,1-7H3,(H,44,47)/b13-10+/t29-,30-,31-,32-,36-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)OC)OC(O3)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H34O14/c1-10(24)29-8-14-16(31-11(2)25)18(32-12(3)26)19(33-13(4)27)22(35-14)30-9-15-17-20(21(28-7)34-15)37-23(5,6)36-17/h14-22H,8-9H2,1-7H3/t14-,15-,16+,17-,18+,19-,20-,21-,22-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC2=C[C@H]([C@H]([C@H]2C)/C=N/N(C)C)C3=CC=CO3)C(C)(C)C4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C33H42N2O2/c1-22-13-16-29(33(3,4)26-15-14-24-10-7-8-11-25(24)19-26)32(18-22)37-31-20-27(30-12-9-17-36-30)28(23(31)2)21-34-35(5)6/h7-12,14-15,17,19-23,27-29,32H,13,16,18H2,1-6H3/b34-21+/t22-,23-,27-,28+,29-,32-/m1/s1
SMILES: CC1(O[C@@H]([C@H](O1)[C@H](COC2CCCCC2)N=[N+]=[N-])[C@H](COC3CCCCC3)N=[N+]=[N-])C
InChI: InChI=1S/C21H36N6O4/c1-21(2)30-19(17(24-26-22)13-28-15-9-5-3-6-10-15)20(31-21)18(25-27-23)14-29-16-11-7-4-8-12-16/h15-20H,3-14H2,1-2H3/t17-,18-,19+,20+/m0/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)F
InChI: InChI=1S/C19H19FN2O5/c1-11-6-7-12(8-15(11)20)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h2-3,6-8,13-14H,4-5,9-10H2,1H3,(H,21,23)/t13-,14-/m0/s1
SMILES: C1C[C@H]2[C@@H]1[C@@H](OC2=O)[C@H]([C@H]3[C@H]4C[C@@H]([C@H](O3)C5=CC=CC=C5)C(=O)O4)OCC6=CC=CC=C6
InChI: InChI=1S/C26H26O6/c27-25-18-12-11-17(18)22(32-25)24(29-14-15-7-3-1-4-8-15)23-20-13-19(26(28)30-20)21(31-23)16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17-,18+,19+,20-,21-,22-,23-,24-/m1/s1
SMILES: CCCCCCCCCCCCCCCC[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI: InChI=1S/C51H95N5O10S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-29-39(37-65-50-49(63)48(62)47(61)41(36-57)66-50)54-45(60)33-23-19-16-13-14-17-20-27-34-52-43(58)31-24-21-28-35-53-44(59)32-26-25-30-42-46-40(38-67-42)55-51(64)56-46/h39-42,46-50,57,61-63H,2-38H2,1H3,(H,52,58)(H,53,59)(H,54,60)(H2,55,56,64)/t39-,40+,41-,42+,46+,47+,48+,49-,50+/m1/s1
SMILES: CC(C)[C@@H](C(=O)OCC1=CC=CO1)NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC4CCC4)C(=O)C(=O)N)C3(C)C)C(C)(C)C
InChI: InChI=1S/C33H49N5O8/c1-17(2)23(30(43)46-16-19-12-9-13-45-19)36-31(44)37-26(32(3,4)5)29(42)38-15-20-22(33(20,6)7)24(38)28(41)35-21(25(39)27(34)40)14-18-10-8-11-18/h9,12-13,17-18,20-24,26H,8,10-11,14-16H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,44)/t20-,21?,22-,23-,24-,26+/m0/s1
SMILES: COC(=O)P(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)CCCl
InChI: InChI=1S/C13H18ClN2O9P/c1-23-13(20)26(21,22)25-8-4-10(24-9(8)6-17)16-5-7(2-3-14)11(18)15-12(16)19/h5,8-10,17H,2-4,6H2,1H3,(H,21,22)(H,15,18,19)/t8-,9+,10+/m0/s1
SMILES: C1CC1C(=O)N=C2N([C@H]3CS(=O)(=O)C[C@@H]3S2)CC4=CC=CC=C4
InChI: InChI=1S/C16H18N2O3S2/c19-15(12-6-7-12)17-16-18(8-11-4-2-1-3-5-11)13-9-23(20,21)10-14(13)22-16/h1-5,12-14H,6-10H2/t13-,14-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O
InChI: InChI=1S/C32H38O20/c1-9-19(38)23(42)25(44)30(47-9)52-29-20(39)15(37)8-46-32(29)51-28-22(41)18-14(36)5-11(48-31-26(45)24(43)21(40)17(7-33)50-31)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15-,17+,19-,20-,21+,23+,24-,25+,26+,29+,30-,31?,32-/m0/s1
SMILES: C/C=C(\C)/C(=O)O[C@H]1CC[C@@H]([C@@]2([C@]1(C[C@H]3C(=C(C(=O)O3)C)C2)O)C)C
InChI: InChI=1S/C20H28O5/c1-6-11(2)17(21)25-16-8-7-12(3)19(5)9-14-13(4)18(22)24-15(14)10-20(16,19)23/h6,12,15-16,23H,7-10H2,1-5H3/b11-6+/t12-,15-,16-,19+,20+/m0/s1
SMILES: CCOC(C)(C)CC1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CSC=C3)CC4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C27H38Cl2N2OS/c1-4-32-27(2,3)14-20-7-10-30(11-8-20)16-23-17-31(18-25(23)22-9-12-33-19-22)15-21-5-6-24(28)13-26(21)29/h5-6,9,12-13,19-20,23,25H,4,7-8,10-11,14-18H2,1-3H3/t23-,25+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)CCCC5=CC(=C(C=C5)O)OC
InChI: InChI=1S/C29H42O4/c1-28-13-11-21(30)17-20(28)16-19(6-4-5-18-7-9-24(31)25(15-18)33-3)27-22-8-10-26(32)29(22,2)14-12-23(27)28/h7,9,15,19-20,22-23,26-27,31-32H,4-6,8,10-14,16-17H2,1-3H3/t19-,20+,22+,23+,26+,27+,28+,29+/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4=CC=C(C=C4)OC)[C@]5(C2=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC1=NC2=CC=CC=C2S1
InChI: InChI=1S/C60H49N5O8S/c1-37(40-14-6-3-7-15-40)61-59(70)64-48-33-26-39(23-22-38-24-29-44(71-2)30-25-38)36-46(48)60(57(64)69)50(55(67)63-58-62-47-20-12-13-21-49(47)74-58)52-56(68)73-53(42-18-10-5-11-19-42)51(41-16-8-4-9-17-41)65(52)54(60)43-27-31-45(32-28-43)72-35-34-66/h3-21,24-33,36-37,50-54,66H,34-35H2,1-2H3,(H,61,70)(H,62,63,67)/t37-,50+,51+,52+,53-,54-,60+/m1/s1
SMILES: CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)N)N
InChI: InChI=1S/C11H16N6O3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(19)5(2-18)20-11/h3,5-6,8,11,18-19H,2,12H2,1H3,(H2,13,15,16)/t5-,6+,8-,11-/m1/s1
SMILES: CN(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCCCCCC8)CC9=CC=CC=C9
InChI: InChI=1S/C53H54N4O6/c1-55(36-38-18-8-5-9-19-38)29-17-20-37-27-28-44-43(34-37)53(52(61)54-44)45(50(59)56-30-14-3-2-4-15-31-56)47-51(60)63-48(40-23-12-7-13-24-40)46(39-21-10-6-11-22-39)57(47)49(53)41-25-16-26-42(35-41)62-33-32-58/h5-13,16,18-19,21-28,34-35,45-49,58H,2-4,14-15,29-33,36H2,1H3,(H,54,61)/t45-,46-,47-,48+,49+,53-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5
InChI: InChI=1S/C25H27N3O3/c29-23(27-16-14-26(15-17-27)19-6-2-1-3-7-19)18-10-12-20(13-11-18)28-24(30)21-8-4-5-9-22(21)25(28)31/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2/t21-,22+
SMILES: C1[C@@H](CO[C@@]12[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O
InChI: InChI=1S/C9H19O16P3/c10-2-5-6(24-27(15,16)17)7(25-28(18,19)20)8(11)9(22-5)1-4(3-21-9)23-26(12,13)14/h4-8,10-11H,1-3H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7-,8+,9-/m0/s1
SMILES: C1=CN(C(=N1)[N+](=O)[O-])[C@H]2[C@@H]([C@H](C(O2)CO)Br)O
InChI: InChI=1S/C8H10BrN3O5/c9-5-4(3-13)17-7(6(5)14)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4?,5-,6+,7+/m0/s1
SMILES: CCOC(=O)C(=CN[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O)C(=O)OCC
InChI: InChI=1S/C14H23NO9/c1-3-22-12(19)7(13(20)23-4-2)5-15-9-11(18)10(17)8(6-16)24-14(9)21/h5,8-11,14-18,21H,3-4,6H2,1-2H3/t8-,9-,10+,11-,14+/m1/s1
SMILES: CC1=CC=CC=C1CN2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)N=N2
InChI: InChI=1S/C18H15FN4O2/c1-11-4-2-3-5-12(11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-8-6-13(19)7-9-14/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COC(=O)CCl)OC(=O)CCl
InChI: InChI=1S/C14H15Cl2N5O5/c15-2-10(22)24-4-8-7(26-11(23)3-16)1-9(25-8)21-6-20-12-13(17)18-5-19-14(12)21/h5-9H,1-4H2,(H2,17,18,19)/t7-,8+,9+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=S)NC3=C(C=C(C=C3)Cl)F
InChI: InChI=1S/C14H16ClFN2S/c15-10-3-4-12(11(16)7-10)17-14(19)18-13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6H2,(H2,17,18,19)/t8-,9+,13-/m0/s1
SMILES: CC1=CC(=C(C=C1)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)C
InChI: InChI=1S/C21H26N2O5/c1-12-8-9-17(13(2)10-12)22-18(24)11-28-21(27)14(3)23-19(25)15-6-4-5-7-16(15)20(23)26/h8-10,14-16H,4-7,11H2,1-3H3,(H,22,24)/t14-,15-,16+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H](CC2=C(C=CC=C2N(C1=O)CCN(C)C)C(F)(F)F)C3=CC=C(C=C3)OC.Cl
InChI: InChI=1S/C24H27F3N2O4.ClH/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3;/h5-11,18,22H,12-14H2,1-4H3;1H/t18-,22+;/m0./s1
SMILES: C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@@H]3C2)C)OC(=O)C4(C(O4)C)C)C)O
InChI: InChI=1S/C20H28O6/c1-9-15-14(24-17(9)22)8-12-6-7-13(21)10(2)19(12,4)16(15)25-18(23)20(5)11(3)26-20/h10-14,16,21H,6-8H2,1-5H3/t10-,11?,12+,13-,14+,16+,19+,20?/m0/s1