EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)C2=CSC(=C2C(=O)OC(C)C)NC(=O)[C@H]3CCCC[C@@H]3C(=O)O
InChI: InChI=1S/C23H27NO5S/c1-13(2)29-23(28)19-18(15-10-8-14(3)9-11-15)12-30-21(19)24-20(25)16-6-4-5-7-17(16)22(26)27/h8-13,16-17H,4-7H2,1-3H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
SMILES: CCC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C6=CC=C([C@@H]([C@]6(C(=N5)C=C1N2)C)C(=O)OC)C(=O)OC)C)CCC(=O)OC)C(=C3C)CCC(=O)OC)C
InChI: InChI=1S/C42H46N4O8/c1-10-24-21(2)29-17-30-22(3)25(12-15-37(47)51-6)32(43-30)19-33-26(13-16-38(48)52-7)23(4)31(44-33)18-35-28-14-11-27(40(49)53-8)39(41(50)54-9)42(28,5)36(46-35)20-34(24)45-29/h11,14,17-20,39,44-45H,10,12-13,15-16H2,1-9H3/t39-,42-/m1/s1
SMILES: C[C@@]1(CC[C@]2([C@@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@H]2O)C)C)(C)C)O)C)CO)C(=O)O
InChI: InChI=1S/C30H48O5/c1-25(2)20-9-12-28(5)21(27(20,4)11-10-22(25)32)8-7-18-19-15-26(3,24(34)35)13-14-30(19,17-31)23(33)16-29(18,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]3[C@@H](CC[C@@H]4[C@@H]3C(=O)CC(=O)C4)O[C@@H]2O1)C
InChI: InChI=1S/C15H20O5/c1-15(2)19-13-12-10(18-14(13)20-15)4-3-7-5-8(16)6-9(17)11(7)12/h7,10-14H,3-6H2,1-2H3/t7-,10+,11+,12-,13+,14+/m0/s1
SMILES: CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C53H50O5S/c1-40-32-34-47(35-33-40)59-52-51(56-38-43-24-12-4-13-25-43)50(55-37-42-22-10-3-11-23-42)49(54-36-41-20-8-2-9-21-41)48(58-52)39-57-53(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46/h2-35,48-52H,36-39H2,1H3/t48-,49-,50+,51-,52+/m1/s1
SMILES: CCC[C@@H](C1=CC=CC=C1)NC(=O)CN2C(=O)[C@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C21H29N3O3/c1-3-9-17(16-11-5-4-6-12-16)22-18(25)14-24-19(26)21(23-20(24)27)13-8-7-10-15(21)2/h4-6,11-12,15,17H,3,7-10,13-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17-,21+/m0/s1
SMILES: C/C(=C\[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC(=CC=C2)Br)/C(=O)OC
InChI: InChI=1S/C18H21BrO4/c1-11(16(20)22-4)8-14-15(18(14,2)3)17(21)23-10-12-6-5-7-13(19)9-12/h5-9,14-15H,10H2,1-4H3/b11-8+/t14-,15+/m1/s1
SMILES: CC1([C@H]2C[C@@]34CCCN3C(=O)[C@]2(C=C[C@H]1O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)NC4=O)C
InChI: InChI=1S/C31H38N2O3Si/c1-28(2,3)37(22-13-8-6-9-14-22,23-15-10-7-11-16-23)36-25-17-19-31-24(29(25,4)5)21-30(26(34)32-31)18-12-20-33(30)27(31)35/h6-11,13-17,19,24-25H,12,18,20-21H2,1-5H3,(H,32,34)/t24-,25-,30-,31-/m1/s1
SMILES: CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)C(C)C)O)C
InChI: InChI=1S/C37H49NO12/c1-10-25(41)48-28-19(4)15-37(45)27(28)30(49-31(42)18(2)3)36(17-46-32(43)22-12-11-13-38-16-22)24(47-20(5)39)14-23-26(34(23,7)8)29(36)35(9,33(37)44)50-21(6)40/h11-13,16,18-19,23-24,26-30,45H,10,14-15,17H2,1-9H3/t19-,23-,24+,26-,27+,28-,29-,30+,35-,36+,37+/m0/s1
SMILES: CC1=CC(=CC=C1)N2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)Br
InChI: InChI=1S/C25H18BrNO2/c1-14-7-6-8-15(13-14)27-23(28)21-20-16-9-2-4-11-18(16)25(26,22(21)24(27)29)19-12-5-3-10-17(19)20/h2-13,20-22H,1H3/t20?,21-,22-,25?/m1/s1
SMILES: C[C@]12CC3=C(C=C1CCC[C@]2(CCCC4=CC=CC=C4)O)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C27H29FN2O/c1-26-18-21-19-29-30(24-13-11-23(28)12-14-24)25(21)17-22(26)10-6-16-27(26,31)15-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-14,17,19,31H,5-6,9-10,15-16,18H2,1H3/t26-,27-/m0/s1
SMILES: CC1(O[C@H]2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@]4([C@H]6[C@H]5O3)C(=O)[C@]2(O1)CC7=CC=CC=C7)C
InChI: InChI=1S/C21H22O4/c1-19(2)24-17-16-13-11-8-12-14(15(11)23-16)21(12,13)18(22)20(17,25-19)9-10-6-4-3-5-7-10/h3-7,11-17H,8-9H2,1-2H3/t11-,12-,13+,14-,15+,16-,17+,20+,21-/m1/s1
SMILES: CC1(O[C@H]([C@H](O1)C2=CC=CC=C2)CS(=O)C3=CC=CC=C3)C
InChI: InChI=1S/C18H20O3S/c1-18(2)20-16(13-22(19)15-11-7-4-8-12-15)17(21-18)14-9-5-3-6-10-14/h3-12,16-17H,13H2,1-2H3/t16-,17+,22?/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C\CCCC(=O)O)/O2)O)O
InChI: InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8+/t14-,16+,17+,18+,19-/m0/s1
SMILES: CCOC(=O)[C@@]12CC(=O)CC[C@@]13C4=CC(=C(C=C4CCN3C(=O)C2=O)OC)OC
InChI: InChI=1S/C21H23NO7/c1-4-29-19(26)20-11-13(23)5-7-21(20)14-10-16(28-3)15(27-2)9-12(14)6-8-22(21)18(25)17(20)24/h9-10H,4-8,11H2,1-3H3/t20-,21+/m0/s1
SMILES: CCCCCCCCCCCCNC(=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(CCC)C(=O)CC6=CC(=CC=C6)OC)OCC=C
InChI: InChI=1S/C59H82N4O11/c1-5-8-9-10-11-12-13-14-15-18-32-60-58(67)73-48-30-31-53-51(40-48)56-49(25-17-20-35-65)45(23-16-19-34-64)39-50-52(61-72-42-43-26-28-46(29-27-43)63(68)69)41-54(59(74-53,57(50)56)71-36-7-3)62(33-6-2)55(66)38-44-22-21-24-47(37-44)70-4/h7,21-22,24,26-31,37,39-40,45,49,54,56-57,64-65H,3,5-6,8-20,23,25,32-36,38,41-42H2,1-2,4H3,(H,60,67)/t45-,49+,54-,56+,57+,59+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CN5C(=O)C6=CC=CC=C6C5=O)CSC7=NN=CN7C
InChI: InChI=1S/C37H34N4O5S/c1-23-32(21-47-37-39-38-22-40(37)2)45-36(46-33(23)26-15-13-24(20-42)14-16-26)29-10-6-9-28(18-29)27-8-5-7-25(17-27)19-41-34(43)30-11-3-4-12-31(30)35(41)44/h3-18,22-23,32-33,36,42H,19-21H2,1-2H3/t23-,32+,33+,36+/m0/s1
SMILES: CC[C@@]12CCCN3[C@@H]1[C@@]4([C@@H](C3)Br)C5=CC=CC=C5N=C4[C@](C2)(C(=O)OC)Cl
InChI: InChI=1S/C21H24BrClN2O2/c1-3-19-9-6-10-25-11-15(22)21(17(19)25)13-7-4-5-8-14(13)24-16(21)20(23,12-19)18(26)27-2/h4-5,7-8,15,17H,3,6,9-12H2,1-2H3/t15-,17+,19+,20-,21-/m1/s1
SMILES: C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1[C@@H]([C@@]3([C@H](C(=O)O[C@H]3/C=C(\CC[C@@H]2OC(=O)C)/CO)C)O)OC(=O)C)C)OC(=O)C)O
InChI: InChI=1S/C26H38O11/c1-12-18(31)10-20(35-15(4)29)25(6)19(34-14(3)28)8-7-17(11-27)9-21-26(33,13(2)24(32)37-21)23(22(12)25)36-16(5)30/h9,12-13,18-23,27,31,33H,7-8,10-11H2,1-6H3/b17-9+/t12-,13-,18+,19-,20-,21-,22+,23-,25-,26-/m0/s1
SMILES: CC(C)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)NCC4=CC=CC=C4
InChI: InChI=1S/C37H48N4O6S/c1-25(2)29(21-26-15-9-6-10-16-26)39-32(42)23-31-33(47-31)30(22-27-17-11-7-12-18-27)40-35(43)34(37(3,4)48(5,45)46)41-36(44)38-24-28-19-13-8-14-20-28/h6-20,25,29-31,33-34H,21-24H2,1-5H3,(H,39,42)(H,40,43)(H2,38,41,44)/t29?,30-,31-,33+,34+/m0/s1
SMILES: CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@H]2CCC([C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(C)C
InChI: InChI=1S/C34H60N6O7S/c1-13-15-23(26(41)29(43)35-18-14-2)36-28(42)25-21-16-17-34(9,10)22(21)19-40(25)30(44)27(33(6,7)8)38-31(45)37-24(32(3,4)5)20-39(11)48(12,46)47/h14,21-25,27H,2,13,15-20H2,1,3-12H3,(H,35,43)(H,36,42)(H2,37,38,45)/t21-,22-,23?,24+,25-,27+/m0/s1
SMILES: CC1=CC(=CC=C1)N2C(=O)[C@@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H20N2O3/c1-16-9-8-14-19(15-16)25-23(27)20-21(17-10-4-2-5-11-17)26(29-22(20)24(25)28)18-12-6-3-7-13-18/h2-15,20-22H,1H3/t20-,21+,22+/m1/s1
SMILES: C[C@H]1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)NC4=CC(=C(C=C4)C)C
InChI: InChI=1S/C24H26N2O3/c1-14-7-10-20-21(11-14)24(29)26(23(20)28)19-6-4-5-17(13-19)22(27)25-18-9-8-15(2)16(3)12-18/h4-6,8-9,12-14,20-21H,7,10-11H2,1-3H3,(H,25,27)/t14-,20-,21-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC=C3OC(=O)C4=CC=CO4
InChI: InChI=1S/C19H17NO5/c21-17-12-6-1-2-7-13(12)18(22)20(17)14-8-3-4-9-15(14)25-19(23)16-10-5-11-24-16/h3-5,8-13H,1-2,6-7H2/t12-,13+
SMILES: C[C@@H]([C@@H]1[C@@H]([C@H](C=C(O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)O)O
InChI: InChI=1S/C22H26O5/c1-16(23)22-21(24)20(26-14-18-10-6-3-7-11-18)12-19(27-22)15-25-13-17-8-4-2-5-9-17/h2-12,16,20-24H,13-15H2,1H3/t16-,20-,21+,22+/m0/s1
SMILES: COC1=CC2=C(C(=C1)OC)N[C@H]([C@@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)Br
InChI: InChI=1S/C20H20BrNO2/c1-23-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)24-2/h3-4,6-11,15-16,19,22H,5H2,1-2H3/t15-,16-,19-/m0/s1
SMILES: C1=CC=C(C=C1)CC2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=CC(=O)NC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]5[C@@H]6[C@H]([C@@H](O5)N7C=NC8=C(N=CN=C87)N)OC(O6)CC9=CC=CC=C9
InChI: InChI=1S/C35H39N7O21P4/c36-31-26-32(38-17-37-31)42(18-39-26)34-30-28(58-25(60-30)14-20-9-5-2-6-10-20)22(56-34)16-54-65(47,48)62-67(51,52)63-66(49,50)61-64(45,46)53-15-21-27-29(33(55-21)41-12-11-23(43)40-35(41)44)59-24(57-27)13-19-7-3-1-4-8-19/h1-12,17-18,21-22,24-25,27-30,33-34H,13-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,36,37,38)(H,40,43,44)/t21-,22-,24?,25?,27-,28-,29-,30-,33-,34-/m1/s1
SMILES: C[C@H](C(=O)NC1=C(C=CC(=C1)F)F)OC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H18F2N2O5/c1-10(17(25)22-15-8-11(20)6-7-14(15)21)28-16(24)9-23-18(26)12-4-2-3-5-13(12)19(23)27/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,25)/t10-,12-,13+/m1/s1
SMILES: CC1(O[C@@H]2[C@H]3C[C@@H]([C@@H]([C@@H]2O1)N3C(=O)OC(C)(C)C)N)C
InChI: InChI=1S/C14H24N2O4/c1-13(2,3)20-12(17)16-8-6-7(15)9(16)11-10(8)18-14(4,5)19-11/h7-11H,6,15H2,1-5H3/t7-,8+,9-,10+,11-/m0/s1
SMILES: CCC1=CC=C(C=C1)OCC(=O)N/N=C\C2=CC=C(O2)[C@@H]3C[C@@H]3C
InChI: InChI=1S/C19H22N2O3/c1-3-14-4-6-15(7-5-14)23-12-19(22)21-20-11-16-8-9-18(24-16)17-10-13(17)2/h4-9,11,13,17H,3,10,12H2,1-2H3,(H,21,22)/b20-11-/t13-,17+/m0/s1
SMILES: [2H][C@@]1(CC[C@@H]2C[C@H]1C(C(=O)N2CCC3=CNC4=CC=CC=C43)(Cl)Cl)C#N
InChI: InChI=1S/C19H19Cl2N3O/c20-19(21)16-9-14(6-5-12(16)10-22)24(18(19)25)8-7-13-11-23-17-4-2-1-3-15(13)17/h1-4,11-12,14,16,23H,5-9H2/t12-,14-,16-/m1/s1/i12D
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/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(=C4)CNC(=O)OCC=C)CSC5=NC(=C(O5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C45H42N2O6S/c1-3-25-50-44(49)46-27-32-11-10-16-38(26-32)33-21-23-37(24-22-33)43-51-39(30(2)41(52-43)36-19-17-31(28-48)18-20-36)29-54-45-47-40(34-12-6-4-7-13-34)42(53-45)35-14-8-5-9-15-35/h3-24,26,30,39,41,43,48H,1,25,27-29H2,2H3,(H,46,49)/t30-,39+,41+,43+/m0/s1
SMILES: CC(C)OC(=O)C1=CC(=CC(=C1)NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)C(=O)OC(C)C
InChI: InChI=1S/C22H29NO7/c1-12(2)29-21(27)14-9-15(22(28)30-13(3)4)11-16(10-14)23-19(24)17-7-5-6-8-18(17)20(25)26/h9-13,17-18H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
SMILES: CC(=C)C[C@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CO)O)OC(O2)(C)C
InChI: InChI=1S/C13H22O5/c1-7(2)5-8-10(9(15)6-14)16-12-11(8)17-13(3,4)18-12/h8-12,14-15H,1,5-6H2,2-4H3/t8-,9-,10+,11-,12-/m1/s1
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OCCC3=CN(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)O)O)OC(O1)C6=CC=CC=C6
InChI: InChI=1S/C29H29NO8S/c31-25-26(32)29(37-24-18-36-28(38-27(24)25)19-9-3-1-4-10-19)35-16-15-20-17-30(23-14-8-7-13-22(20)23)39(33,34)21-11-5-2-6-12-21/h1-14,17,24-29,31-32H,15-16,18H2/t24-,25-,26-,27-,28?,29-/m0/s1
SMILES: C[C@@H]1CCCN([C@@H]1C)S(=O)(=O)C2=C(C=C3C(=C2)OC(=O)N3C)Cl
InChI: InChI=1S/C15H19ClN2O4S/c1-9-5-4-6-18(10(9)2)23(20,21)14-8-13-12(7-11(14)16)17(3)15(19)22-13/h7-10H,4-6H2,1-3H3/t9-,10-/m1/s1
SMILES: C1=C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C14H10FNO3/c15-7-1-3-8(4-2-7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-6,9-12H/t9-,10+,11-,12+
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)SC2=CC=CC=C2)O[Si](C)(C)OC[C@]34[C@H]([C@H]5[C@@H](CO3)OC(O5)(C)C)OC(O4)(C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H46O14SSi/c1-18(33)36-15-22-24(39-19(2)34)26(40-20(3)35)27(29(41-22)47-21-13-11-10-12-14-21)45-48(8,9)38-17-32-28(44-31(6,7)46-32)25-23(16-37-32)42-30(4,5)43-25/h10-14,22-29H,15-17H2,1-9H3/t22-,23-,24-,25-,26+,27-,28+,29?,32+/m1/s1
SMILES: CC(C)COC(=O)[C@H]1[C@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)OCC(C)C)C2=CC=CC=C2
InChI: InChI=1S/C23H32O6/c1-14(2)12-28-21(25)19-17(24)11-23(5,27)20(22(26)29-13-15(3)4)18(19)16-9-7-6-8-10-16/h6-10,14-15,18-20,27H,11-13H2,1-5H3/t18-,19-,20-,23+/m1/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)Cl)C)O
InChI: InChI=1S/C20H26Cl2O2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(21)20(15,17)22/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
SMILES: CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C17H24O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h3,6,8,10-14,16-21H,4-5H2,1-2H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
SMILES: COC1(CCCC1)[C@H]2[C@@H](OC(O2)CC[C@@H](C3=CC=CC=C3)O)C4(CCCC4)OC
InChI: InChI=1S/C24H36O5/c1-26-23(14-6-7-15-23)21-22(24(27-2)16-8-9-17-24)29-20(28-21)13-12-19(25)18-10-4-3-5-11-18/h3-5,10-11,19-22,25H,6-9,12-17H2,1-2H3/t19-,21+,22+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5C)C
InChI: InChI=1S/C27H33F3N2O2/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(33)32(22)3)19(25)8-9-21(25)31-24(34)16-5-4-6-17(15-16)27(28,29)30/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H,31,34)/t18-,19-,20-,21-,22+,25-,26+/m0/s1
SMILES: CO[C@H]1C[C@H]2[C@@H](C[C@H]1O)[C@@H]([C@H](O2)C[Se]C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H26O3Se/c1-24-20-13-19-17(12-18(20)23)22(15-8-4-2-5-9-15)21(25-19)14-26-16-10-6-3-7-11-16/h2-11,17-23H,12-14H2,1H3/t17-,18-,19+,20+,21-,22+/m1/s1
SMILES: C[C@]12CC3=C(C=C1CC[C@@]24C=CC(=O)O4)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C20H17FN2O2/c1-19-11-13-12-22-23(16-4-2-15(21)3-5-16)17(13)10-14(19)6-8-20(19)9-7-18(24)25-20/h2-5,7,9-10,12H,6,8,11H2,1H3/t19-,20+/m0/s1
SMILES: CC1(O[C@H]([C@H]([C@H](O1)[C@@H](C2=CC=CC=C2)O)O)/C=C\C(=O)OC)C
InChI: InChI=1S/C17H22O6/c1-17(2)22-12(9-10-13(18)21-3)15(20)16(23-17)14(19)11-7-5-4-6-8-11/h4-10,12,14-16,19-20H,1-3H3/b10-9-/t12-,14+,15+,16+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)[C@H]3[C@@]2(CC4=CC=CC=C34)S(=O)(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C21H21ClO2S/c22-15-9-11-16(12-10-15)25(23,24)21-13-14-5-1-2-6-17(14)20(21)18-7-3-4-8-19(18)21/h1-2,5-6,9-12,18-20H,3-4,7-8,13H2/t18-,19-,20-,21-/m0/s1
SMILES: COC1=CC=CC(=C1O)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)C(=O)N(C3=O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C37H24F12N2O6/c1-57-25-4-2-3-21(29(25)52)26-20-5-6-22-27(32(55)50(30(22)53)18-9-14(34(38,39)40)7-15(10-18)35(41,42)43)23(20)13-24-28(26)33(56)51(31(24)54)19-11-16(36(44,45)46)8-17(12-19)37(47,48)49/h2-5,7-12,22-24,26-28,52H,6,13H2,1H3/t22-,23+,24+,26+,27-,28+/m0/s1
SMILES: C=CC[NH+]1CC[C@]23[C@H]4C(=O)CC[C@@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17-,18+,19+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]1C6=CC=CC(=C6O)CC=C)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C34H28ClFN4O5/c1-3-8-19-9-7-12-23(29(19)41)28-22-15-16-37-32(44)39(20-10-5-4-6-11-20)33(45)40(37)27(22)18-24-30(42)38(31(43)34(24,28)2)21-13-14-26(36)25(35)17-21/h3-7,9-15,17,24,27-28,41H,1,8,16,18H2,2H3/t24-,27+,28+,34+/m0/s1
SMILES: COC1=C(C=CC(=C1)CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)OC(F)F
InChI: InChI=1S/C20H24F2N2O5/c1-28-16-10-12(6-7-15(16)29-20(21)22)11-23-17(25)8-9-24-18(26)13-4-2-3-5-14(13)19(24)27/h6-7,10,13-14,20H,2-5,8-9,11H2,1H3,(H,23,25)/t13-,14-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC2=C3C(=CSC3=NC=N2)C4=CC=CC=C4
InChI: InChI=1S/C21H23N3O2S/c1-14-7-5-6-10-17(14)24-18(25)11-26-20-19-16(15-8-3-2-4-9-15)12-27-21(19)23-13-22-20/h2-4,8-9,12-14,17H,5-7,10-11H2,1H3,(H,24,25)/t14-,17-/m0/s1
SMILES: C/C=C/N(C=C)[N+]1=CC=CC=C1SCC2C=C(N3[C@H](S2)[C@@H](C3=O)NC(=O)C(=NCCO)C4=CSC(=N4)N)C(=O)O
InChI: InChI=1S/C25H27N7O5S3/c1-3-9-30(4-2)31-10-6-5-7-18(31)38-13-15-12-17(24(36)37)32-22(35)20(23(32)40-15)29-21(34)19(27-8-11-33)16-14-39-25(26)28-16/h3-7,9-10,12,14-15,20,23,33H,2,8,11,13H2,1H3,(H3-,26,28,29,34,36,37)/p+1/b9-3+,27-19?/t15?,20-,23-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H](C2=O)C(=NNC(=O)N)CC3=CC=CC=C3
InChI: InChI=1S/C19H25N3O2/c1-18(2)13-9-10-19(18,3)16(23)15(13)14(21-22-17(20)24)11-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3,(H3,20,22,24)/t13-,15+,19+/m1/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N2C(=O)C3=CC=CC=C3C2=O
InChI: InChI=1S/C15H17NO7/c1-22-15-10(12(19)11(18)9(6-17)23-15)16-13(20)7-4-2-3-5-8(7)14(16)21/h2-5,9-12,15,17-19H,6H2,1H3/t9-,10-,11-,12-,15-/m1/s1
SMILES: CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)C[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CCCC[C@H]5N
InChI: InChI=1S/C48H67N7O9/c1-29(2)41(55-43(57)24-33(22-30-12-4-3-5-13-30)52-47(63)36-15-6-9-17-38(36)49)27-44(58)54-40-19-11-8-16-37(40)48(64)53-34(23-31-28-50-39-18-10-7-14-35(31)39)25-42(56)51-32(26-46(61)62)20-21-45(59)60/h3-5,7,10,12-14,18,28-29,32-34,36-38,40-41,50H,6,8-9,11,15-17,19-27,49H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t32-,33-,34-,36+,37+,38+,40+,41+/m0/s1
SMILES: C[C@H](C[C@H]1C[C@](C(=O)O1)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](CCC4=C)O)C
InChI: InChI=1S/C27H40O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,26-,27+/m1/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)Br
InChI: InChI=1S/C25H18BrNO2/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)25(26,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3/t20?,21-,22-,25?/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(C(F)(F)Cl)O)C2=CC=CC=C2
InChI: InChI=1S/C13H13ClF2N2O4/c1-22-10(19)8-9(7-5-3-2-4-6-7)17-11(20)18-12(8,21)13(14,15)16/h2-6,8-9,21H,1H3,(H2,17,18,20)/t8-,9+,12+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C3=CC4=C(C=C3[C@H](O2)C5=CC6=C(C=C5)OC7=CC=CC=C76)OCO4
InChI: InChI=1S/C26H22O4/c1-4-8-22-16(5-1)18-12-24-25(28-14-27-24)13-20(18)26(30-22)15-9-10-23-19(11-15)17-6-2-3-7-21(17)29-23/h2-3,6-7,9-13,16,22,26H,1,4-5,8,14H2/t16-,22+,26-/m1/s1
SMILES: C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H]([C@@H]([C@@H](C3(C)C)O)O)O)C
InChI: InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m0/s1
SMILES: C[C@H]1CC(=C[C@H]([C@H]1C[N+](C)(C)CC2=CC=C(C=C2)C(=O)OC)C)C
InChI: InChI=1S/C21H32NO2/c1-15-11-16(2)20(17(3)12-15)14-22(4,5)13-18-7-9-19(10-8-18)21(23)24-6/h7-11,16-17,20H,12-14H2,1-6H3/q+1/t16-,17+,20-/m1/s1
SMILES: CC(=O)C1=CC2=C(C=C1)N[C@@H]([C@@H]3[C@H]2C=CC3)C4=C(C=CC(=C4)[N+](=O)[O-])Cl
InChI: InChI=1S/C20H17ClN2O3/c1-11(24)12-5-8-19-16(9-12)14-3-2-4-15(14)20(22-19)17-10-13(23(25)26)6-7-18(17)21/h2-3,5-10,14-15,20,22H,4H2,1H3/t14-,15+,20+/m1/s1
SMILES: CC(=O)NCCCCCCCCNC(=O)[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=C43)N)OC(O2)(C)C
InChI: InChI=1S/C23H35N7O5/c1-14(31)25-10-8-6-4-5-7-9-11-26-21(32)17-16-18(35-23(2,3)34-16)22(33-17)30-13-29-15-19(24)27-12-28-20(15)30/h12-13,16-18,22H,4-11H2,1-3H3,(H,25,31)(H,26,32)(H2,24,27,28)/t16-,17+,18-,22-/m1/s1
SMILES: C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=C(N=C32)I)N)CO
InChI: InChI=1S/C10H12IN5O3/c11-10-14-7(12)6-8(15-10)16(3-13-6)9-5(18)1-4(2-17)19-9/h3-5,9,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,9+/m0/s1
SMILES: C1=CC=C(C(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC=CC=C3Br)OC(=O)C4=CC=CC=C4Br)OC(=O)C5=CC=CC=C5Br)OC(=O)C6=CC=CC=C6Br)Br
InChI: InChI=1S/C41H27Br5O11/c42-27-16-6-1-11-22(27)36(47)52-21-32-33(54-37(48)23-12-2-7-17-28(23)43)34(55-38(49)24-13-3-8-18-29(24)44)35(56-39(50)25-14-4-9-19-30(25)45)41(53-32)57-40(51)26-15-5-10-20-31(26)46/h1-20,32-35,41H,21H2/t32-,33-,34+,35-,41?/m1/s1
SMILES: CC1(CCCC2(C1CCC34C2CCC(C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O
InChI: InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16?,17-,18?,19?,20-,21-,22-,23-,24?,25?,26?,27+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3(CC[C@@H](C(=C)C3[C@H]4[C@@](C2(C)C)(CC1=O)OC(=O)O4)OC(=O)[C@H]([C@@H](C5=CC=CC=C5)O)O)C)OC(=O)C
InChI: InChI=1S/C32H36O11/c1-15-19(34)14-32-27(42-29(39)43-32)22-16(2)20(41-28(38)24(36)23(35)18-10-8-7-9-11-18)12-13-31(22,6)26(37)25(40-17(3)33)21(15)30(32,4)5/h7-11,20,22-25,27,35-36H,2,12-14H2,1,3-6H3/t20-,22?,23+,24-,25+,27-,31+,32+/m0/s1
SMILES: CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)O)N(C)CC3=CC=CC=C3)C
InChI: InChI=1S/C17H25NO/c1-17(2)13-9-14(17)16(15(19)10-13)18(3)11-12-7-5-4-6-8-12/h4-8,13-16,19H,9-11H2,1-3H3/t13-,14+,15+,16+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CC=C(C)C)O)C)O)C)O)O)OC(=O)C)O
InChI: InChI=1S/C35H56O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h8-9,18-19,22-33,37-41H,10-16H2,1-7H3/t18-,19+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC)COC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CSCCCCCSC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H49NO16S2/c1-16(34)33-25-28(44-19(4)37)26(23(14-42-17(2)35)47-31(25)41-8)49-32-30(46-21(6)39)29(45-20(5)38)27(43-18(3)36)24(48-32)15-50-12-10-9-11-13-51-22(7)40/h23-32H,9-15H2,1-8H3,(H,33,34)/t23-,24-,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1
SMILES: COC1=NC=NC2=C1C=NN2[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C11H14N4O5/c1-19-10-5-2-14-15(9(5)12-4-13-10)11-8(18)7(17)6(3-16)20-11/h2,4,6-8,11,16-18H,3H2,1H3/t6-,7-,8+,11+/m1/s1
SMILES: C[C@@H]1C=CC[C@]2([C@H]1CC[C@]3([C@H]2CC[C@H]4[C@@]3(CCC4=O)C)C)C
InChI: InChI=1S/C21H32O/c1-14-6-5-11-19(2)15(14)9-12-21(4)18(19)8-7-16-17(22)10-13-20(16,21)3/h5-6,14-16,18H,7-13H2,1-4H3/t14-,15+,16-,18+,19+,20+,21+/m1/s1
SMILES: CC(C)N1C(=O)[C@H]2[C@H](N[C@@]3([C@@H]2C1=O)C4=CC=CC=C4N(C3=O)C)CC5=CNC6=CC=CC=C65
InChI: InChI=1S/C26H26N4O3/c1-14(2)30-23(31)21-19(12-15-13-27-18-10-6-4-8-16(15)18)28-26(22(21)24(30)32)17-9-5-7-11-20(17)29(3)25(26)33/h4-11,13-14,19,21-22,27-28H,12H2,1-3H3/t19-,21+,22+,26-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NN=NN2C3=CC=CC(=C3C)C
InChI: InChI=1S/C19H27N5OS/c1-12-9-7-11-17(14(12)3)24-19(21-22-23-24)26-15(4)18(25)20-16-10-6-5-8-13(16)2/h7,9,11,13,15-16H,5-6,8,10H2,1-4H3,(H,20,25)/t13-,15+,16-/m0/s1
SMILES: C[C@@H]1CC([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C(=O)[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)Br
InChI: InChI=1S/C27H41BrO5/c1-13-9-20(28)27(32-12-13)14(2)21-19(33-27)11-18-17-6-5-15-10-16(29)7-8-25(15,3)22(17)23(30)24(31)26(18,21)4/h13-22,24,29,31H,5-12H2,1-4H3/t13-,14+,15+,16+,17+,18+,19+,20?,21+,22-,24-,25+,26+,27+/m1/s1
SMILES: CCN1C(=O)C2=CC=CC=C2N3[C@@]1(CCC3=O)C(=O)OCC(=O)N[C@@H]4CCCC[C@@H]4C
InChI: InChI=1S/C23H29N3O5/c1-3-25-21(29)16-9-5-7-11-18(16)26-20(28)12-13-23(25,26)22(30)31-14-19(27)24-17-10-6-4-8-15(17)2/h5,7,9,11,15,17H,3-4,6,8,10,12-14H2,1-2H3,(H,24,27)/t15-,17+,23-/m0/s1
SMILES: COC(=O)[C@@H]1[C@@H]2C3=CC=CC=C3C(=O)N4[C@@]2([C@H]1C(=O)OC)SC5=CC=CC=C54
InChI: InChI=1S/C21H17NO5S/c1-26-19(24)15-16-11-7-3-4-8-12(11)18(23)22-13-9-5-6-10-14(13)28-21(16,22)17(15)20(25)27-2/h3-10,15-17H,1-2H3/t15-,16+,17-,21-/m1/s1
SMILES: C1CN(C(=O)N1[C@@]2(CN3[C@H](S2)[C@@H](C3=O)NC(=O)C(C4=C(C=C(C=C4)O)F)S(=O)(=O)O)C(=O)O)N=C(N)N
InChI: InChI=1S/C18H20FN7O9S2/c19-9-5-7(27)1-2-8(9)11(37(33,34)35)12(28)22-10-13(29)24-6-18(15(30)31,36-14(10)24)25-3-4-26(17(25)32)23-16(20)21/h1-2,5,10-11,14,27H,3-4,6H2,(H,22,28)(H,30,31)(H4,20,21,23)(H,33,34,35)/t10-,11?,14-,18-/m1/s1
SMILES: CC(=O)[C@H]1[C@@H]2[C@H]([C@H]3N1C4=CC=CC=C4C=C3)C(=O)N(C2=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C22H17FN2O3/c1-12(26)20-19-18(17-11-6-13-4-2-3-5-16(13)25(17)20)21(27)24(22(19)28)15-9-7-14(23)8-10-15/h2-11,17-20H,1H3/t17-,18-,19-,20-/m0/s1
SMILES: CC1C(C(C(C(O1)O[C@H]2C[C@H](C3([C@H]4[C@@H](CC5([C@H](CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O.O.O.O.O.O.O.O.O
InChI: InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13?,15-,16+,17?,18+,19+,21+,22?,23?,24?,25?,26?,27?,28?,29?;;;;;;;;/m0......../s1
SMILES: CCCN1C(=O)[C@@H]2[C@@H](CCN2C(=O)CSCC(=O)[O-])N(C1=O)CC3=CC=CS3
InChI: InChI=1S/C18H23N3O5S2/c1-2-6-20-17(25)16-13(21(18(20)26)9-12-4-3-8-28-12)5-7-19(16)14(22)10-27-11-15(23)24/h3-4,8,13,16H,2,5-7,9-11H2,1H3,(H,23,24)/p-1/t13-,16+/m1/s1
SMILES: CCC(C)(C)[C@@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)[C@@H]3CCCC[C@H]3C(=O)O
InChI: InChI=1S/C22H32N2O4S/c1-4-22(2,3)12-9-10-15-16(11-12)29-20(17(15)18(23)25)24-19(26)13-7-5-6-8-14(13)21(27)28/h12-14H,4-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28)/t12-,13-,14-/m1/s1