EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC2=CC3=C(C=C2)NC=C3CCN)O)O
InChI: InChI=1S/C16H22N2O5/c1-9-14(20)15(21)16(8-19,22-9)23-11-2-3-13-12(6-11)10(4-5-17)7-18-13/h2-3,6-7,9,14-15,18-21H,4-5,8,17H2,1H3/t9-,14-,15+,16+/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CCOCCO)[C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC(=O)NC5=C(C=C(C=C5)OC)OC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C56H85N3O12/c1-8-10-11-12-13-14-15-16-17-24-51(63)59(29-34-67-35-32-62)50-39-47(58-71-55(3,4)5)44-36-40(22-18-20-30-60)43(23-19-21-31-61)52-45-37-42(26-28-48(45)70-56(50,53(44)52)68-33-9-2)69-54(64)57-46-27-25-41(65-6)38-49(46)66-7/h9,25-28,36-38,40,43,50,52-53,60-62H,2,8,10-24,29-35,39H2,1,3-7H3,(H,57,64)/t40-,43+,50-,52+,53+,56+/m0/s1
SMILES: CC[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)Cl)C(=O)N(C2=O)CC)C(=O)OC
InChI: InChI=1S/C18H21ClN2O4/c1-4-18(17(24)25-3)13-12(15(22)21(5-2)16(13)23)14(20-18)10-6-8-11(19)9-7-10/h6-9,12-14,20H,4-5H2,1-3H3/p+1/t12-,13+,14-,18-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CSCC2=CC3=C(C=C2)OCO3
InChI: InChI=1S/C18H25NO3S/c1-12-4-3-5-15(13(12)2)19-18(20)10-23-9-14-6-7-16-17(8-14)22-11-21-16/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,19,20)/t12-,13-,15-/m1/s1
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
InChI: InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18?,20-,21-,23+,24+,26-,27+,28-,29+,32?,33+,34-,35+,36-/m1/s1
SMILES: C[C@H](CCC/C=C/[C@@H]1C[C@@H](C[C@H]1C[N+](=O)[O-])OCOC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H41NO5Si/c1-17(27-28(6,7)21(2,3)4)11-9-8-10-12-18-13-20(26-16-25-5)14-19(18)15-22(23)24/h10,12,17-20H,8-9,11,13-16H2,1-7H3/b12-10+/t17-,18-,19+,20+/m1/s1
SMILES: CC(C)(C)OC(=O)N(CC[C@]12[C@H](C[C@@]13CCOC3=O)C(=O)NC4=CC=CC=C24)CC5=CC=CC=C5
InChI: InChI=1S/C28H32N2O5/c1-26(2,3)35-25(33)30(18-19-9-5-4-6-10-19)15-13-28-20-11-7-8-12-22(20)29-23(31)21(28)17-27(28)14-16-34-24(27)32/h4-12,21H,13-18H2,1-3H3,(H,29,31)/t21-,27-,28+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)CC6=CC=CC=C6)O
InChI: InChI=1S/C30H27BrCl2N2O6/c1-2-41-22-12-17(8-11-21(22)36)24-18-9-10-19-23(26(38)34(25(19)37)14-16-6-4-3-5-7-16)20(18)13-29(32)27(39)35(15-31)28(40)30(24,29)33/h3-9,11-12,19-20,23-24,36H,2,10,13-15H2,1H3/t19-,20+,23-,24-,29+,30-/m0/s1
SMILES: CC[C@@H](C)OC(=O)C1=C(NC2=C([C@@H]1C3=CC(=CC=C3)OC)C(=O)[C@@H]([C@H](C2)C)C(=O)OC)C
InChI: InChI=1S/C25H31NO6/c1-7-14(3)32-25(29)20-15(4)26-18-11-13(2)19(24(28)31-6)23(27)22(18)21(20)16-9-8-10-17(12-16)30-5/h8-10,12-14,19,21,26H,7,11H2,1-6H3/t13-,14+,19+,21+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=CC=C5)O)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7
InChI: InChI=1S/C36H26N2O6/c1-18-15-28(40)32-26(33(18)41)17-25-23(30(32)20-5-4-6-22(39)16-20)13-14-24-31(25)36(43)38(35(24)42)21-11-9-19(10-12-21)34-37-27-7-2-3-8-29(27)44-34/h2-13,15-16,24-25,30-31,39H,14,17H2,1H3/t24-,25+,30-,31-/m0/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC=CC=C4)CC(=O)O)O
InChI: InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1
SMILES: CC[C@]1(C(=O)N(C(=O)N1)C[NH+]2CCC[C@@H]3[C@@H]2CCCC3)C4=CC=CC=C4
InChI: InChI=1S/C21H29N3O2/c1-2-21(17-11-4-3-5-12-17)19(25)24(20(26)22-21)15-23-14-8-10-16-9-6-7-13-18(16)23/h3-5,11-12,16,18H,2,6-10,13-15H2,1H3,(H,22,26)/p+1/t16-,18+,21-/m1/s1
SMILES: CC1=C(C(=N[C@]2([C@@H]1[C@@H]3[C@H]2OC=C3)C)OC)C#N
InChI: InChI=1S/C13H14N2O2/c1-7-9(6-14)12(16-3)15-13(2)10(7)8-4-5-17-11(8)13/h4-5,8,10-11H,1-3H3/t8-,10+,11-,13+/m1/s1
SMILES: CC(C)CN(CC(C)C)C(=O)[C@@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)[O-]
InChI: InChI=1S/C26H31NO3/c1-15(2)13-27(14-16(3)4)25(28)23-21-17-9-5-7-11-19(17)22(24(23)26(29)30)20-12-8-6-10-18(20)21/h5-12,15-16,21-24H,13-14H2,1-4H3,(H,29,30)/p-1/t21?,22?,23-,24+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]([C@H](C(=O)O[C@@H]2C[C@@H](CC[C@@H]2C(C)C)C)O)O)C(C)C
InChI: InChI=1S/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3/t15-,16-,17-,18+,19-,20-,21-,22+/m1/s1
SMILES: CC(=O)N[C@]1(C[C@@H]([C@@H]2CC[C@H](N2C1=O)C(=O)OC)OC)C
InChI: InChI=1S/C14H22N2O5/c1-8(17)15-14(2)7-11(20-3)9-5-6-10(12(18)21-4)16(9)13(14)19/h9-11H,5-7H2,1-4H3,(H,15,17)/t9-,10-,11-,14-/m0/s1
SMILES: CN1CC[C@]23C=C[C@@H](C[C@H]2OC4=C(C=CC(=C34)C1)OC)O
InChI: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/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)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CSC6=CC=CC=[N+]6[O-]
InChI: InChI=1S/C36H35N3O8S/c1-23-30(22-48-32-12-5-6-17-38(32)44)46-35(47-33(23)26-15-13-24(20-40)14-16-26)27-10-7-11-28(18-27)39-31(41)19-29(34(39)42)37-36(43)45-21-25-8-3-2-4-9-25/h2-18,23,29-30,33,35,40H,19-22H2,1H3,(H,37,43)/t23-,29?,30+,33+,35+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC(=CC=C4)OC5=CC6=C(C=C5)C(=O)N(C6=O)C7=CC=CC=C7
InChI: InChI=1S/C29H20N2O5/c32-26-22-12-11-21(15-23(22)27(33)30(26)18-5-2-1-3-6-18)36-20-8-4-7-19(14-20)31-28(34)24-16-9-10-17(13-16)25(24)29(31)35/h1-12,14-17,24-25H,13H2/t16-,17+,24-,25+
SMILES: CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)C[C@H](CO)NC(=O)[C@@H]3CCCC[C@H]3N
InChI: InChI=1S/C40H62N6O10/c1-24(2)33(46-35(49)20-28(23-47)44-39(55)29-12-6-8-14-31(29)41)22-36(50)45-32-15-9-7-13-30(32)40(56)43-27(18-25-10-4-3-5-11-25)19-34(48)42-26(21-38(53)54)16-17-37(51)52/h3-5,10-11,24,26-33,47H,6-9,12-23,41H2,1-2H3,(H,42,48)(H,43,56)(H,44,55)(H,45,50)(H,46,49)(H,51,52)(H,53,54)/t26-,27-,28+,29+,30+,31+,32+,33+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC5[C@@H]([C@H]([C@@H]6[C@H](O5)CO[C@@H](O6)C7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)C)C
InChI: InChI=1S/C54H74O6/c1-36(2)16-15-17-37(3)44-26-27-45-43-25-24-41-32-42(28-30-53(41,4)46(43)29-31-54(44,45)5)58-52-50(56-34-39-20-11-7-12-21-39)49(55-33-38-18-9-6-10-19-38)48-47(59-52)35-57-51(60-48)40-22-13-8-14-23-40/h6-14,18-23,36-37,41-52H,15-17,24-35H2,1-5H3/t37-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51+,52?,53+,54-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3[C@H](C=C2C(=O)OC)[C@H](CC3(OC)OC)C(C)C
InChI: InChI=1S/C21H29NO6S/c1-13(2)17-12-21(27-5,28-6)19-16(17)11-18(20(23)26-4)22(19)29(24,25)15-9-7-14(3)8-10-15/h7-11,13,16-17,19H,12H2,1-6H3/t16-,17-,19-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)CC2=COC3=C2C=CC(=C3)O
InChI: InChI=1S/C20H25NO5/c1-12-4-3-5-17(13(12)2)21-19(23)11-26-20(24)8-14-10-25-18-9-15(22)6-7-16(14)18/h6-7,9-10,12-13,17,22H,3-5,8,11H2,1-2H3,(H,21,23)/t12-,13-,17-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=CC=C3C(F)(F)F)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H15F3N2O2/c20-19(21,22)16-9-3-8-15-13-6-2-7-14(13)17(23-18(15)16)11-4-1-5-12(10-11)24(25)26/h1-6,8-10,13-14,17,23H,7H2/t13-,14+,17-/m0/s1
SMILES: CC[C@@H](C)C1=CC=C(C=C1)NC(=O)COC(=O)C[C@H]2[C@@H]([C@@H](CC2=O)C)C[N+](=O)[O-]
InChI: InChI=1S/C21H28N2O6/c1-4-13(2)15-5-7-16(8-6-15)22-20(25)12-29-21(26)10-17-18(11-23(27)28)14(3)9-19(17)24/h5-8,13-14,17-18H,4,9-12H2,1-3H3,(H,22,25)/t13-,14-,17+,18-/m1/s1
SMILES: C[C@@H]1CC(=O)[C@H]2[C@H](CC[C@@]1([C@@]2(C)O)C)C(=O)OC
InChI: InChI=1S/C14H22O4/c1-8-7-10(15)11-9(12(16)18-4)5-6-13(8,2)14(11,3)17/h8-9,11,17H,5-7H2,1-4H3/t8-,9+,11-,13+,14+/m1/s1
SMILES: CCCCCNC(=O)C1[C@@H]([C@H](CN1C(=O)CNC(=O)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C26H53N3O5Si2/c1-13-14-15-16-27-24(32)22-23(34-36(11,12)26(6,7)8)20(33-35(9,10)25(3,4)5)18-29(22)21(31)17-28-19(2)30/h20,22-23H,13-18H2,1-12H3,(H,27,32)(H,28,30)/t20-,22?,23+/m0/s1
SMILES: C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/COC)C(=C)C(=O)O2
InChI: InChI=1S/C21H28O6/c1-13-6-5-7-14(2)11-18(19-15(3)20(23)26-17(19)10-13)27-21(24)16(8-9-22)12-25-4/h7-8,10,17-19,22H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-7+,16-8+/t17-,18-,19+/m1/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC(=C5)OC(F)(F)F)O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F
InChI: InChI=1S/C35H28ClF4N3O6/c1-2-42-30(45)23-13-12-22-24(28(23)32(42)47)16-26-31(46)43(41-20-9-7-19(37)8-10-20)33(48)34(26,17-3-5-18(36)6-4-17)29(22)25-15-21(11-14-27(25)44)49-35(38,39)40/h3-12,14-15,23-24,26,28-29,41,44H,2,13,16H2,1H3/t23-,24+,26-,28-,29+,34+/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6CC9=CC=CC=C9)C=CC(=C8)Cl
InChI: InChI=1S/C33H31ClN2O3/c34-22-9-10-25-23(15-22)24-16-33(38)27-14-21-8-11-26(37)30-28(21)32(33,12-13-35(27)17-20-6-7-20)31(39-30)29(24)36(25)18-19-4-2-1-3-5-19/h1-5,8-11,15,20,27,31,37-38H,6-7,12-14,16-18H2/t27-,31+,32+,33-/m1/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3([C@@H](CCC(=C)[C@]3([C@H]2OC1=O)O)O)C
InChI: InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15+/m0/s1
SMILES: CC(=C)C(=O)OC[C@]12[C@H]([C@H]3[C@@H](O1)COC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C16H24O7/c1-9(2)13(17)18-8-16-12(22-15(5,6)23-16)11-10(20-16)7-19-14(3,4)21-11/h10-12H,1,7-8H2,2-6H3/t10-,11+,12-,16-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NCCN3C(=O)O2)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)CC#CC5=CC=C(S5)/C=N\OC)C)C)C
InChI: InChI=1S/C41H60N4O9S/c1-12-31-41(8)35-25(4)32(42-18-19-45(35)39(49)54-41)23(2)21-40(7,17-13-14-28-15-16-29(55-28)22-43-50-11)36(26(5)33(46)27(6)37(48)52-31)53-38-34(47)30(44(9)10)20-24(3)51-38/h15-16,22-27,30-31,34-36,38,47H,12,17-21H2,1-11H3/b43-22-/t23-,24-,25+,26+,27-,30+,31-,34-,35-,36-,38?,40+,41-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC(=O)NCC(C)C
InChI: InChI=1S/C17H26N4O5/c1-10(2)8-18-16(25)19-13(22)9-20-14(23)15(24)21(17(20)26)12-7-5-4-6-11(12)3/h10-12H,4-9H2,1-3H3,(H2,18,19,22,25)/t11-,12+/m0/s1
SMILES: CCC[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C26H46O20/c1-2-3-26(46-25-20(39)17(36)14(33)10(5-28)42-25)22(44-23-18(37)12(31)8(30)7-40-23)21(15(34)11(6-29)45-26)43-24-19(38)16(35)13(32)9(4-27)41-24/h8-25,27-39H,2-7H2,1H3/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17+,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O1)[C@@H](O[C@@H]2C(=O)[O-])N3C=NC4=C(N=CN=C43)N)C
InChI: InChI=1S/C13H15N5O5/c1-13(2)22-6-7(23-13)11(21-8(6)12(19)20)18-4-17-5-9(14)15-3-16-10(5)18/h3-4,6-8,11H,1-2H3,(H,19,20)(H2,14,15,16)/p-1/t6-,7+,8+,11-/m1/s1
SMILES: CC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C
InChI: InChI=1S/C24H34O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h12,14,18-20,28H,5-11,13H2,1-4H3/t14?,18-,19+,20+,22+,23+,24+/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C=CC5=CC(=C(C(=C5)OC)O)OC)C)C6=CC=CC=C6
InChI: InChI=1S/C34H36N2O7/c1-5-15-35-30(38)22-13-12-21-23(28(22)32(35)40)18-25-31(39)36(20-9-7-6-8-10-20)33(41)34(25,2)24(21)14-11-19-16-26(42-3)29(37)27(17-19)43-4/h6-12,14,16-17,22-25,28,37H,5,13,15,18H2,1-4H3/t22-,23+,24-,25-,28-,34-/m0/s1
SMILES: COC1=CC=CC(=C1[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)CC8=CC=CC=C8)O
InChI: InChI=1S/C40H33ClFN3O6/c1-51-32-9-5-8-31(46)34(32)35-27-18-19-28-33(38(49)44(36(28)47)21-22-6-3-2-4-7-22)29(27)20-30-37(48)45(43-26-16-14-25(42)15-17-26)39(50)40(30,35)23-10-12-24(41)13-11-23/h2-18,28-30,33,35,43,46H,19-21H2,1H3/t28-,29+,30-,33-,35+,40+/m0/s1
SMILES: [2H]C1([C@@H]2[C@H](C3=CC=CC=C3N1C([2H])([2H])[2H])C(=O)O[C@H]2O[C@@H]4C[C@@H](CC[C@H]4CC)C)[2H]
InChI: InChI=1S/C21H29NO3/c1-4-14-10-9-13(2)11-18(14)24-21-16-12-22(3)17-8-6-5-7-15(17)19(16)20(23)25-21/h5-8,13-14,16,18-19,21H,4,9-12H2,1-3H3/t13-,14-,16-,18-,19+,21-/m1/s1/i3D3,12D2
SMILES: CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC(=CC(=C3OC)O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)NC)Cl)O)[NH2+]C.[Cl-]
InChI: InChI=1S/C30H39ClN6O9.ClH/c1-13(2)8-17(33-3)27(41)37-24-25(40)14-6-7-20(16(31)9-14)46-21-11-15(10-19(38)26(21)45-5)23(29(43)34-4)36-28(42)18(12-22(32)39)35-30(24)44;/h6-7,9-11,13,17-18,23-25,33,38,40H,8,12H2,1-5H3,(H2,32,39)(H,34,43)(H,35,44)(H,36,42)(H,37,41);1H/t17-,18+,23-,24-,25-;/m1./s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=O)NC2=O)CCCO)CO
InChI: InChI=1S/C15H22N2O8/c1-8(20)24-11-10(7-19)25-14(12(11)23-2)17-6-9(4-3-5-18)13(21)16-15(17)22/h6,10-12,14,18-19H,3-5,7H2,1-2H3,(H,16,21,22)/t10-,11-,12-,14-/m1/s1
SMILES: C1CC1[C@@]2([C@H]([C@H]([C@H](C(=N2)C(=C=N)C#N)C#N)C3=CC=CC=C3F)[N+]4=CC=CC=C4)O
InChI: InChI=1S/C23H19FN5O/c24-19-7-3-2-6-17(19)20-18(14-27)21(15(12-25)13-26)28-23(30,16-8-9-16)22(20)29-10-4-1-5-11-29/h1-7,10-11,16,18,20,22,25,30H,8-9H2/q+1/t18-,20+,22+,23+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@]2([C@H]([C@H]3[C@@]([C@@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)([C@H]([C@H](C(=C1C)C2(C)C)O)O)C)OC(=O)C5=CC=CC=C5)C(=C)C
InChI: InChI=1S/C38H56O9Si/c1-11-48(12-2,13-3)47-26-20-37(22(4)5)33(45-34(43)25-17-15-14-16-18-25)31-36(10,32(42)30(41)29(23(26)6)35(37,8)9)27(40)19-28-38(31,21-44-28)46-24(7)39/h14-18,26-28,30-33,40-42H,4,11-13,19-21H2,1-3,5-10H3/t26-,27+,28+,30-,31-,32-,33-,36+,37+,38-/m0/s1
SMILES: CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H](C=CC2=O)OC(=O)C3=CC=CC=C3I)CC(=O)O1)/C)C
InChI: InChI=1S/C25H27IO5/c1-16(2)7-6-8-17(3)13-22-25(15-23(28)31-22)14-18(11-12-21(25)27)30-24(29)19-9-4-5-10-20(19)26/h4-5,7,9-13,18,22H,6,8,14-15H2,1-3H3/b17-13+/t18-,22-,25+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C2=CC(=C(C(=C2)Cl)OC)OC
InChI: InChI=1S/C17H24ClNO3/c1-10-6-5-7-14(11(10)2)19-17(20)12-8-13(18)16(22-4)15(9-12)21-3/h8-11,14H,5-7H2,1-4H3,(H,19,20)/t10-,11-,14-/m1/s1
SMILES: C1CC[NH+]2CCC[C@H]([C@H]2C1)COC(=O)NC(=O)C3=CC=CS3
InChI: InChI=1S/C16H22N2O3S/c19-15(14-7-4-10-22-14)17-16(20)21-11-12-5-3-9-18-8-2-1-6-13(12)18/h4,7,10,12-13H,1-3,5-6,8-9,11H2,(H,17,19,20)/p+1/t12-,13+/m0/s1
SMILES: CC(=CCC/C(=C/CC[C@@]1([C@@H](CC2=C(C=C3C(=C2O1)CN(C3=O)[C@H](CC4=CNC5=CC=CC=C54)C(=O)O)O)O)C)/C)C
InChI: InChI=1S/C34H40N2O6/c1-20(2)9-7-10-21(3)11-8-14-34(4)30(38)17-25-29(37)16-24-26(31(25)42-34)19-36(32(24)39)28(33(40)41)15-22-18-35-27-13-6-5-12-23(22)27/h5-6,9,11-13,16,18,28,30,35,37-38H,7-8,10,14-15,17,19H2,1-4H3,(H,40,41)/b21-11+/t28-,30-,34-/m1/s1
SMILES: CCSC1=NN2[C@@H]([C@@H]3C(=O)CC(C=C3NC2=N1)(C)C)C4=CC=C(C=C4)N(C)C
InChI: InChI=1S/C21H27N5OS/c1-6-28-20-23-19-22-15-11-21(2,3)12-16(27)17(15)18(26(19)24-20)13-7-9-14(10-8-13)25(4)5/h7-11,17-18H,6,12H2,1-5H3,(H,22,23,24)/t17-,18+/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)NCC(CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O)C
InChI: InChI=1S/C33H49N5O5S/c1-32(2,3)36-28(41)24-16-21-13-9-10-14-22(21)18-37(24)19-23(39)17-34-29(42)27-33(4,5)44-31-26(30(43)38(27)31)35-25(40)15-20-11-7-6-8-12-20/h6-8,11-12,21-24,26-27,31,39H,9-10,13-19H2,1-5H3,(H,34,42)(H,35,40)(H,36,41)/t21-,22+,23?,24-,26+,27-,31+/m0/s1
SMILES: CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NS(=O)(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C15H19ClN2O6S/c1-2-17-15(19)24-12-8-23-13-11(7-22-14(12)13)18-25(20,21)10-5-3-9(16)4-6-10/h3-6,11-14,18H,2,7-8H2,1H3,(H,17,19)/t11-,12+,13+,14+/m0/s1
SMILES: C[C@H]1CC[C@H](C[C@H]1C)OC(=O)CCC(=O)NC2=CC=C(C=C2)OC
InChI: InChI=1S/C19H27NO4/c1-13-4-7-17(12-14(13)2)24-19(22)11-10-18(21)20-15-5-8-16(23-3)9-6-15/h5-6,8-9,13-14,17H,4,7,10-12H2,1-3H3,(H,20,21)/t13-,14+,17+/m0/s1
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI: InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-26,30H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,28-,29-/m1/s1
SMILES: C[C@H](CCC(C)C(C)(C)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H](C4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI: InChI=1S/C31H56O12S3/c1-18(2)29(5,6)20(4)10-9-19(3)22-11-12-23-21-15-26(41-44(32,33)34)25-16-27(42-45(35,36)37)28(43-46(38,39)40)17-31(25,8)24(21)13-14-30(22,23)7/h18-28H,9-17H2,1-8H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t19-,20?,21?,22-,23?,24?,25?,26+,27+,28+,30-,31-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
InChI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
SMILES: CC1([C@H]2CC[C@H]([C@@H]1C2)CN([C@@H]3C=C([C@H]4[C@@H]([C@H]3O)OC5=CC=CC=C45)C(=O)NCCO)C(=O)COC)C
InChI: InChI=1S/C28H38N2O6/c1-28(2)17-9-8-16(20(28)12-17)14-30(23(32)15-35-3)21-13-19(27(34)29-10-11-31)24-18-6-4-5-7-22(18)36-26(24)25(21)33/h4-7,13,16-17,20-21,24-26,31,33H,8-12,14-15H2,1-3H3,(H,29,34)/t16-,17-,20-,21+,24-,25-,26-/m0/s1
SMILES: CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N4CC=C5[C@H](N4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C=CC7=CC(=C(C(=C7)OC)O)OC)C8=CC=C(C=C8)Cl)NC9=C(C=C(C=N9)C(F)(F)F)Cl)OC)OC
InChI: InChI=1S/C47H41Cl2F3N8O10/c1-56-34-21-36(68-3)35(67-2)20-32(34)54-31(42(56)63)13-14-57-44(65)58-15-12-27-28(11-6-23-16-37(69-4)39(61)38(17-23)70-5)46(24-7-9-26(48)10-8-24)29(19-33(27)60(58)45(57)66)41(62)59(43(46)64)55-40-30(49)18-25(22-53-40)47(50,51)52/h6-12,16-18,20-22,28-29,33,61H,13-15,19H2,1-5H3,(H,53,55)/t28-,29-,33+,46-/m0/s1
SMILES: C1CCN(CC1)C(=O)C2=C(SC=C2)NC(=O)[C@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C18H22N2O4S/c21-15(12-6-2-3-7-13(12)18(23)24)19-16-14(8-11-25-16)17(22)20-9-4-1-5-10-20/h2-3,8,11-13H,1,4-7,9-10H2,(H,19,21)(H,23,24)/t12-,13+/m0/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NCC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)CCC8CCCC8
InChI: InChI=1S/C55H67N3O8/c1-3-32-64-55-50(58(51(61)29-26-38-16-7-8-17-38)37-42-23-15-22-40-20-9-10-24-44(40)42)35-48(57-63-2)46-33-41(21-11-13-30-59)45(25-12-14-31-60)52(53(46)55)47-34-43(27-28-49(47)66-55)65-54(62)56-36-39-18-5-4-6-19-39/h3-6,9-10,15,18-20,22-24,27-28,33-34,38,41,45,50,52-53,59-60H,1,7-8,11-14,16-17,21,25-26,29-32,35-37H2,2H3,(H,56,62)/t41-,45+,50-,52+,53+,55+/m0/s1
SMILES: B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC4=CC=C(C=C4)F)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI: InChI=1S/C43H64BFN6O11/c1-22(2)35(49-38(57)28(15-17-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-18-8-9-29(51)39(58)48-32(16-12-24-10-13-26(45)14-11-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h10-11,13-14,22-23,25,27-32,35-36H,8-9,12,15-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,27-,28-,29-,30+,31+,32-,35-,36-,43-/m0/s1
SMILES: CCC(C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)NC2CC[C@H](N(C2=O)[C@H](C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)C(C)CC)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
InChI: InChI=1S/C40H62ClN9O15S/c1-7-19(3)30-39(60)65-21(5)31(48-35(56)28(52)18-64-66(61,62)63)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(37(25)58)32(20(4)8-2)38(59)49(6)26(34(55)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-53H,7-10,12,14-15,17-18H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)(H,61,62,63)/t19?,20?,21-,24-,25?,26?,28?,29+,30-,31-,32-/m0/s1
SMILES: C[C@]12CC[C@H]([C@H](C1[C@@](CC[C@@H]2O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)(C)O
InChI: InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17?,18+,20-,21+/m1/s1
SMILES: CC[C@@H]1[C@H](C2=CC\3=NC(=C(/C3=C(/C)\[O-])C)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=NCCS(=O)(=O)[O-])[O-])CC(=O)OC)CCC(=O)[O-])C)C.[K+].[K+].[Pd+2]
InChI: InChI=1S/C37H45N5O9S.2K.Pd/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;;;/h14-18,22-23,39,43H,8-13H2,1-7H3,(H,38,47)(H,44,45)(H,48,49,50);;;/q;2*+1;+2/p-4/b25-16?,26-14?,29-15?,33-21+,36-24?;;;/t17-,18+,22-,23+;;;/m1.../s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=C(C3=C(S2)N=C4CCCN4C3=O)C
InChI: InChI=1S/C21H27N3O4S/c1-11-6-4-7-14(12(11)2)22-16(25)10-28-21(27)18-13(3)17-19(29-18)23-15-8-5-9-24(15)20(17)26/h11-12,14H,4-10H2,1-3H3,(H,22,25)/t11-,12+,14+/m1/s1
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)O
InChI: InChI=1S/C54H79N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-50(61)64-49-37-44-29-23-24-30-47(44)51(49)56-52(62)45(35-42-26-20-19-21-27-42)36-46(60)40-59-34-33-58(39-43-28-25-32-55-38-43)41-48(59)53(63)57-54(2,3)4/h12-13,19-21,23-30,32,38,45-46,48-49,51,60H,5-11,14-18,22,31,33-37,39-41H2,1-4H3,(H,56,62)(H,57,63)/b13-12-/t45-,46+,48+,49-,51+/m1/s1
SMILES: CCOC(=O)[C@@H](C)NC(=O)C1=C(C2=C(C=C1C)[C@@H]([C@H](C3=CC4=C(C(=C32)O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)OC6C(C(C(C(O6)C)NC)OC7C(C(C(CO7)O)O)O)O)O
InChI: InChI=1S/C42H48N2O18/c1-7-58-40(56)14(3)44-39(55)23-13(2)8-20-26(33(23)51)25-18(11-19-27(34(25)52)30(48)17-9-16(57-6)10-21(45)24(17)29(19)47)31(49)37(20)61-42-36(54)38(28(43-5)15(4)60-42)62-41-35(53)32(50)22(46)12-59-41/h8-11,14-15,22,28,31-32,35-38,41-43,45-46,49-54H,7,12H2,1-6H3,(H,44,55)/t14-,15?,22?,28?,31+,32?,35?,36?,37+,38?,41?,42?/m1/s1
SMILES: CCCCCCCCOC1C([C@H]2[C@@]13C(=O)C(C[C@@]3(CC2)C)(C)C)C
InChI: InChI=1S/C22H38O2/c1-6-7-8-9-10-11-14-24-18-16(2)17-12-13-21(5)15-20(3,4)19(23)22(17,18)21/h16-18H,6-15H2,1-5H3/t16?,17-,18?,21-,22-/m0/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NC2=CC=CC(=C2)C)C(=O)O)C
InChI: InChI=1S/C17H21NO3/c1-10-5-4-6-13(7-10)18-16(19)14-8-11(2)12(3)9-15(14)17(20)21/h4-7,14-15H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1
SMILES: C/C=C/[C@H]1[C@H](OC2(O1)CCCCC2)/C=C/C(=O)OC[C@H]3COC(=O)[C@H]3OC4CCCCO4
InChI: InChI=1S/C24H34O8/c1-2-8-18-19(32-24(31-18)12-5-3-6-13-24)10-11-20(25)28-15-17-16-29-23(26)22(17)30-21-9-4-7-14-27-21/h2,8,10-11,17-19,21-22H,3-7,9,12-16H2,1H3/b8-2+,11-10+/t17-,18-,19+,21?,22-/m0/s1
SMILES: C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)NC(=S)NC3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C17H21F3N2S/c1-10(13-9-11-6-7-12(13)8-11)21-16(23)22-15-5-3-2-4-14(15)17(18,19)20/h2-5,10-13H,6-9H2,1H3,(H2,21,22,23)/t10-,11+,12+,13+/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@H]2C3=CC=C(C=C3)F)(C)C(=O)OC
InChI: InChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)9-5-7-10(18)8-6-9/h5-8,11-13,19H,4H2,1-3H3/t11-,12+,13+,17-/m1/s1
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1C[C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3)CS(=O)(=O)CCCCCCCCCCCCCCCC
InChI: InChI=1S/C56H92O11S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-41-68(60,61)46-48(47-69(62,63)42-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-64-53-43-51(67-56(59)50-39-33-30-34-40-50)54(57)52(66-53)45-65-55(58)49-37-31-29-32-38-49/h29-34,37-40,48,51-54,57H,3-28,35-36,41-47H2,1-2H3/t51-,52-,53-,54+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CNC(=O)C2=CC(=CC=C2)OC
InChI: InChI=1S/C20H28N2O5/c1-13-6-4-9-17(14(13)2)22-18(23)12-27-19(24)11-21-20(25)15-7-5-8-16(10-15)26-3/h5,7-8,10,13-14,17H,4,6,9,11-12H2,1-3H3,(H,21,25)(H,22,23)/t13-,14-,17+/m1/s1
SMILES: CC1=C(C=CC2=C1NC(=O)C23[C@H]4[C@@H](C(N3)CCC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)Cl
InChI: InChI=1S/C25H25ClN4O5/c1-12-15(26)8-7-14-21(12)28-24(34)25(14)20-19(16(29-25)9-10-18(27)31)22(32)30(23(20)33)11-13-5-3-4-6-17(13)35-2/h3-8,16,19-20,29H,9-11H2,1-2H3,(H2,27,31)(H,28,34)/t16?,19-,20+,25?/m1/s1
SMILES: CN(CCCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C14H23N7O4/c1-20(3-2-4-24-16)5-8-10(22)11(23)14(25-8)21-7-19-9-12(15)17-6-18-13(9)21/h6-8,10-11,14,22-23H,2-5,16H2,1H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
SMILES: COC(=O)[C@@]12CC[C@@H]([C@@H](C1=O)CN(C2)CC3=CC=CC=C3)O
InChI: InChI=1S/C17H21NO4/c1-22-16(21)17-8-7-14(19)13(15(17)20)10-18(11-17)9-12-5-3-2-4-6-12/h2-6,13-14,19H,7-11H2,1H3/t13-,14-,17+/m0/s1