EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@@H]([C@H](C4=C[C@H]2OC4=O)N5CCCCC5)O)C)OC1=O
InChI: InChI=1S/C20H27NO6/c1-10-14-12-8-11(19(24)25-12)15(21-6-4-3-5-7-21)16(22)17-20(2,27-17)9-13(14)26-18(10)23/h8,10,12-17,22H,3-7,9H2,1-2H3/t10?,12-,13+,14+,15+,16-,17+,20+/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OS(=O)(=O)C)OCC5=CC=CC=C5)OCC=C
InChI: InChI=1S/C38H42O8S/c1-4-26-42-36-35(43-27-29-18-10-6-11-19-29)34(46-47(3,39)40)33(45-37(36)41-5-2)28-44-38(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h4,6-25,33-37H,1,5,26-28H2,2-3H3/t33-,34-,35+,36-,37+/m1/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC=C2CN3[C@H]4C(=O)O[C@@H]5C[C@]4([C@H](O3)[C@@H]6[C@H]5OC(O6)(C7CC7)C8CC8)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C41H52N2O13/c1-38(2,3)53-29(46)17-15-26(20-44)42-37(49)40-18-27-30-31(55-41(54-30,24-11-12-24)25-13-14-25)33(40)56-43(32(40)35(47)51-27)19-23-9-7-6-8-22(23)10-16-28(45)52-34-36(48)50-21-39(34,4)5/h6-10,16,24-27,30-34,44H,11-15,17-21H2,1-5H3,(H,42,49)/t26-,27+,30-,31-,32-,33+,34-,40-/m0/s1
SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C4=C(C(=CC=C4)Cl)NC3=O)[NH2+][C@@H]2C(C)C
InChI: InChI=1S/C20H24ClN3O3/c1-4-5-9-24-17(25)13-14(18(24)26)20(23-15(13)10(2)3)11-7-6-8-12(21)16(11)22-19(20)27/h6-8,10,13-15,23H,4-5,9H2,1-3H3,(H,22,27)/p+1/t13-,14-,15+,20-/m0/s1
SMILES: CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H](C(=O)O3)C(=O)/C=C/C)C)Cl
InChI: InChI=1S/C25H27ClO5/c1-6-8-19(27)20-21-18-13-30-16(10-9-15(4)11-14(3)7-2)12-17(18)22(26)23(28)25(21,5)31-24(20)29/h6,8-14,20-21H,7H2,1-5H3/b8-6+,10-9+,15-11+/t14?,20-,21-,25+/m1/s1
SMILES: CCC/C=C/[C@H]1[C@H](C(=O)N1C2=CC=C(C=C2)OC)OCC3=CC=CC=C3
InChI: InChI=1S/C22H25NO3/c1-3-4-6-11-20-21(26-16-17-9-7-5-8-10-17)22(24)23(20)18-12-14-19(25-2)15-13-18/h5-15,20-21H,3-4,16H2,1-2H3/b11-6+/t20-,21+/m0/s1
SMILES: C1C[C@@]23[C@@H]4C=CC[C@@H]4[C@@H]([C@H]2O)C=C[C@H]3OC1
InChI: InChI=1S/C14H18O2/c15-13-10-5-6-12-14(13,7-2-8-16-12)11-4-1-3-9(10)11/h1,4-6,9-13,15H,2-3,7-8H2/t9-,10+,11-,12-,13-,14+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CSC2=NC(=CC(=N2)C3=CC=CC=C3)C
InChI: InChI=1S/C21H26N4O2S/c1-14-8-6-7-11-17(14)23-20(27)25-19(26)13-28-21-22-15(2)12-18(24-21)16-9-4-3-5-10-16/h3-5,9-10,12,14,17H,6-8,11,13H2,1-2H3,(H2,23,25,26,27)/t14-,17+/m0/s1
SMILES: CN(CC1=CC2=C(C=C1)OCO2)C(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C20H24N2O5/c1-21(11-13-6-7-16-17(10-13)27-12-26-16)18(23)8-9-22-19(24)14-4-2-3-5-15(14)20(22)25/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3/t14-,15-/m1/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C3(CCCCC3)C)NC(=O)N[C@H](COC)C(C)(C)C)C(=O)NC(CC4CCC4)C(=O)C(=O)N)C
InChI: InChI=1S/C33H55N5O6/c1-31(2,3)22(18-44-7)36-30(43)37-26(33(6)14-9-8-10-15-33)29(42)38-17-20-23(32(20,4)5)24(38)28(41)35-21(25(39)27(34)40)16-19-12-11-13-19/h19-24,26H,8-18H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20-,21?,22+,23-,24-,26+/m0/s1
SMILES: CC(=C)[C@H]1[C@]23C=C[C@H](O2)[C@@H]([C@@H]3C(=O)N1CC4=CC5=C(C=C4)OCO5)C(=O)O
InChI: InChI=1S/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15-,16+,17-,20+/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)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CN7CCC[C@H]7C(=O)OC(C)(C)C
InChI: InChI=1S/C47H53N3O9/c1-30-40(27-49-22-10-17-39(49)44(54)59-47(2,3)4)57-45(58-42(30)34-20-18-31(28-51)19-21-34)37-16-9-15-36(24-37)35-14-8-13-33(23-35)26-50-41(52)25-38(43(50)53)48-46(55)56-29-32-11-6-5-7-12-32/h5-9,11-16,18-21,23-24,30,38-40,42,45,51H,10,17,22,25-29H2,1-4H3,(H,48,55)/t30-,38?,39+,40+,42+,45+/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)O[C@@H]1[C@H]([C@@]2(O[C@@H]([C@]([C@]1(O2)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)OC(C)(C)OC
InChI: InChI=1S/C54H86O16/c1-17-18-19-20-21-22-23-24-25-29-34-62-47(59)64-42-41(65-51(14,15)61-16)52(33-32-36(2)40(63-38(4)55)37(3)35-39-30-27-26-28-31-39)66-43(44(56)67-48(5,6)7)53(60,45(57)68-49(8,9)10)54(42,70-52)46(58)69-50(11,12)13/h26-28,30-31,37,40-43,60H,2,17-25,29,32-35H2,1,3-16H3/t37?,40?,41-,42-,43-,52-,53-,54-/m1/s1
SMILES: CC1=C2C[C@@H](CC[C@]2([C@H](CC1=O)[Si](C)(C)C)C)[C@H](C)C(=O)OC
InChI: InChI=1S/C19H32O3Si/c1-12(18(21)22-4)14-8-9-19(3)15(10-14)13(2)16(20)11-17(19)23(5,6)7/h12,14,17H,8-11H2,1-7H3/t12-,14+,17-,19+/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)NCCCC(=O)CCC(=O)O)O
InChI: InChI=1S/C26H42N7O19P3/c1-26(2,21(39)24(40)29-9-7-16(35)28-8-3-4-14(34)5-6-17(36)37)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,38-39H,3-11H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t15-,19-,20-,21+,25-/m1/s1
SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CC[C@H]4CCCC[C@@H]4C3)C
InChI: InChI=1S/C23H35N3O3S/c1-18-7-8-22(15-19(18)2)30(28,29)26-13-11-24(12-14-26)17-23(27)25-10-9-20-5-3-4-6-21(20)16-25/h7-8,15,20-21H,3-6,9-14,16-17H2,1-2H3/p+1/t20-,21-/m1/s1
SMILES: C[C@H](CCC[C@H](C)C(=O)OCC(=O)C1=CC=C(C=C1)Br)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI: InChI=1S/C35H51BrO6/c1-20(6-5-7-21(2)33(41)42-19-30(39)22-8-10-24(36)11-9-22)26-12-13-27-32-28(18-31(40)35(26,27)4)34(3)15-14-25(37)16-23(34)17-29(32)38/h8-11,20-21,23,25-29,31-32,37-38,40H,5-7,12-19H2,1-4H3/t20-,21+,23+,25-,26-,27+,28+,29-,31+,32+,34+,35-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC(=C(C=C2Cl)F)F
InChI: InChI=1S/C16H18ClF2NO3/c1-9-4-2-3-5-14(9)20-15(21)8-23-16(22)10-6-12(18)13(19)7-11(10)17/h6-7,9,14H,2-5,8H2,1H3,(H,20,21)/t9-,14-/m1/s1
SMILES: C1=CC=C(C=C1)CNC(=O)C2=C(N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C16H20N4O5/c17-14-11(15(24)18-6-9-4-2-1-3-5-9)19-8-20(14)16-13(23)12(22)10(7-21)25-16/h1-5,8,10,12-13,16,21-23H,6-7,17H2,(H,18,24)/t10-,12-,13-,16-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SCC5=CC=CC=C5)N)O)OP(=O)(O1)OCC6=CC=CC=C6
InChI: InChI=1S/C24H24N5O6PS/c25-21-18-22(27-14-26-21)29(24(28-18)37-13-16-9-5-2-6-10-16)23-19(30)20-17(34-23)12-33-36(31,35-20)32-11-15-7-3-1-4-8-15/h1-10,14,17,19-20,23,30H,11-13H2,(H2,25,26,27)/t17-,19-,20-,23-,36?/m1/s1
SMILES: CCCC(C)COC1=CC=CC=C1C2=N[C@@H]([C@@H](N2C(=O)N3CCNCC3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C32H36Cl2N4O2/c1-3-6-22(2)21-40-28-8-5-4-7-27(28)31-36-29(23-9-13-25(33)14-10-23)30(24-11-15-26(34)16-12-24)38(31)32(39)37-19-17-35-18-20-37/h4-5,7-16,22,29-30,35H,3,6,17-21H2,1-2H3/t22?,29-,30+/m1/s1
SMILES: CC1=C([C@H]([C@H]2C(=N1)CC(CC2=O)(C)C)C3=CC(=C(C=C3Br)OC)OC)C(=O)OCC=C
InChI: InChI=1S/C24H28BrNO5/c1-7-8-31-23(28)20-13(2)26-16-11-24(3,4)12-17(27)22(16)21(20)14-9-18(29-5)19(30-6)10-15(14)25/h7,9-10,21-22H,1,8,11-12H2,2-6H3/t21-,22+/m1/s1
SMILES: CC(C)OC(=O)[C@@H]1[C@@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)OC(C)C)C2=CC(=C(C=C2)O)OC
InChI: InChI=1S/C22H30O8/c1-11(2)29-20(25)18-15(24)10-22(5,27)19(21(26)30-12(3)4)17(18)13-7-8-14(23)16(9-13)28-6/h7-9,11-12,17-19,23,27H,10H2,1-6H3/t17-,18-,19+,22-/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)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OCC#CC5=CC=C(S5)C#CC6=CC=CC=N6)C)C)C
InChI: InChI=1S/C46H60N4O9S/c1-11-36-46(8)40-29(4)37(48-22-23-50(40)44(54)59-46)27(2)26-45(7,55-24-14-16-33-19-20-34(60-33)18-17-32-15-12-13-21-47-32)41(30(5)38(51)31(6)42(53)57-36)58-43-39(52)35(49(9)10)25-28(3)56-43/h12-13,15,19-21,27-31,35-36,39-41,43,52H,11,22-26H2,1-10H3/t27-,28-,29+,30+,31-,35+,36-,39-,40-,41-,43+,45+,46+/m1/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)OC(=O)C)N(C)C)OC(=O)C)CC(OCC)OCC)C)\C)COC(=O)C
InChI: InChI=1S/C41H67NO14/c1-13-34-31(22-51-27(8)43)18-23(4)16-17-32(46)24(5)19-30(20-36(49-14-2)50-15-3)38(25(6)33(47)21-35(48)55-34)56-41-40(54-29(10)45)37(42(11)12)39(26(7)52-41)53-28(9)44/h16-18,24-26,30-31,33-34,36-41,47H,13-15,19-22H2,1-12H3/b17-16+,23-18+/t24-,25+,26-,30-,31-,33-,34-,37+,38-,39-,40-,41+/m1/s1
SMILES: C1C[C@@H]([C@H](C1)OCCC2=CC3=CC=CC=C3C=C2)N4CCOCC4
InChI: InChI=1S/C21H27NO2/c1-2-5-19-16-17(8-9-18(19)4-1)10-13-24-21-7-3-6-20(21)22-11-14-23-15-12-22/h1-2,4-5,8-9,16,20-21H,3,6-7,10-15H2/t20-,21-/m0/s1
SMILES: C[C@]12[C@H]3C[C@@H]([C@@H]1C(=O)N(C2=O)C4=NC=CS4)C=C3
InChI: InChI=1S/C13H12N2O2S/c1-13-8-3-2-7(6-8)9(13)10(16)15(11(13)17)12-14-4-5-18-12/h2-5,7-9H,6H2,1H3/t7-,8+,9+,13-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@]13C=C[C@]4([C@@H]2CC[C@]5([C@H]4CC[C@@]56CN(C(=O)O6)CC7=C(C=C(C=C7)OC)OC)C)C(=C3)C(=O)C8=CC(=CC=C8)C(F)(F)F)O
InChI: InChI=1S/C40H44F3NO6/c1-35-13-10-27(45)20-37(35)16-17-39(29(21-37)33(46)24-6-5-7-26(18-24)40(41,42)43)31(35)11-14-36(2)32(39)12-15-38(36)23-44(34(47)50-38)22-25-8-9-28(48-3)19-30(25)49-4/h5-9,16-19,21,27,31-32,45H,10-15,20,22-23H2,1-4H3/t27-,31+,32+,35+,36-,37-,38+,39+/m0/s1
SMILES: CC[C@H]1[C@@H](N(C1=O)S(=O)(=O)C2=CC=C(C=C2)C)C(=O)OCC
InChI: InChI=1S/C15H19NO5S/c1-4-12-13(15(18)21-5-2)16(14(12)17)22(19,20)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m0/s1
SMILES: C1C[C@@]2([C@@H]([C@H]3C[C@H]([C@@H]2O3)O)[C@H]4[C@@H]1[C@@H]5[C@@H](C[C@H]4O5)O)CO
InChI: InChI=1S/C15H22O5/c16-5-15-2-1-6-11(9-3-7(17)13(6)19-9)12(15)10-4-8(18)14(15)20-10/h6-14,16-18H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15+/m1/s1
SMILES: C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OC(=O)C4=CC(=CC=C4)Br)C)C5=COC=C5
InChI: InChI=1S/C28H29BrO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC(=O)C(Cl)(Cl)Cl)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C29H29Cl3O6/c1-20-24(34-17-21-11-5-2-6-12-21)25(35-18-22-13-7-3-8-14-22)26(36-19-23-15-9-4-10-16-23)27(37-20)38-28(33)29(30,31)32/h2-16,20,24-27H,17-19H2,1H3/t20-,24+,25+,26-,27-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(C=CC(=C2)C)OC
InChI: InChI=1S/C20H29NO4/c1-12-9-10-18(24-5)16(11-12)20(23)25-15(4)19(22)21-17-8-6-7-13(2)14(17)3/h9-11,13-15,17H,6-8H2,1-5H3,(H,21,22)/t13-,14-,15+,17+/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)[C@@H]([C@H](C([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
InChI: InChI=1S/C24H47NO11/c1-2-3-4-5-6-7-8-9-10-11-12-25-23(34)20(32)19(31)22(15(28)13-26)36-24-21(33)18(30)17(29)16(14-27)35-24/h15-22,24,26-33H,2-14H2,1H3,(H,25,34)/t15-,16-,17+,18+,19-,20-,21-,22?,24+/m1/s1
SMILES: C1=CC(=CC=C1N(CCCl)CCCl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C16H21Cl2NO7/c17-5-7-19(8-6-18)9-1-3-10(4-2-9)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h1-4,11-14,16,20-22H,5-8H2,(H,23,24)/t11-,12-,13+,14-,16+/m0/s1
SMILES: C1=CC2=C(C(=C1)Cl)NC(=O)[C@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CC(=O)N)C(=O)N(C4=O)CC5=CC=C(C=C5)F
InChI: InChI=1S/C22H18ClFN4O4/c23-13-3-1-2-12-18(13)26-21(32)22(12)17-16(14(27-22)8-15(25)29)19(30)28(20(17)31)9-10-4-6-11(24)7-5-10/h1-7,14,16-17,27H,8-9H2,(H2,25,29)(H,26,32)/p+1/t14-,16+,17-,22+/m0/s1
SMILES: CC(C)([C@@H]1C[C@@H]2[C@@H](OC[C@H](N2C1)C3=CC=CC=C3)O)OC=O
InChI: InChI=1S/C17H23NO4/c1-17(2,22-11-19)13-8-14-16(20)21-10-15(18(14)9-13)12-6-4-3-5-7-12/h3-7,11,13-16,20H,8-10H2,1-2H3/t13-,14-,15+,16-/m1/s1
SMILES: CC(=O)[C@@H]1[C@@H](NC(=S)NC1=C)C2=CC(=C(C=C2)OCC(=O)N)OC
InChI: InChI=1S/C16H19N3O4S/c1-8-14(9(2)20)15(19-16(24)18-8)10-4-5-11(12(6-10)22-3)23-7-13(17)21/h4-6,14-15H,1,7H2,2-3H3,(H2,17,21)(H2,18,19,24)/t14-,15+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CN2CCN(CC2)S(=O)(=O)C3=C(C=C(C=C3)F)F
InChI: InChI=1S/C19H27F2N3O3S/c1-14-4-2-3-5-17(14)22-19(25)13-23-8-10-24(11-9-23)28(26,27)18-7-6-15(20)12-16(18)21/h6-7,12,14,17H,2-5,8-11,13H2,1H3,(H,22,25)/t14-,17+/m0/s1
SMILES: COC1=C(C=CC(=C1)C=C[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)O)O
InChI: InChI=1S/C35H29ClFN3O7/c1-47-29-16-18(3-15-28(29)41)2-14-26-23-12-13-24-30(33(44)40(46)31(24)42)25(23)17-27-32(43)39(38-22-10-8-21(37)9-11-22)34(45)35(26,27)19-4-6-20(36)7-5-19/h2-12,14-16,24-27,30,38,41,46H,13,17H2,1H3/t24-,25+,26-,27-,30-,35-/m0/s1
SMILES: C1[C@@]23C=C[C@@H](O2)[C@H]([C@H]3C(=O)N1C4=CC(=CC=C4)Cl)C(=O)[O-]
InChI: InChI=1S/C15H12ClNO4/c16-8-2-1-3-9(6-8)17-7-15-5-4-10(21-15)11(14(19)20)12(15)13(17)18/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11-,12+,15-/m1/s1
SMILES: C[C@H]1C2=CC[C@]3(C=C(C(=O)C[C@@H]3[C@]2(CCC14OCCO4)C)C(=O)OC)COC
InChI: InChI=1S/C22H30O6/c1-14-16-5-6-21(13-25-3)12-15(19(24)26-4)17(23)11-18(21)20(16,2)7-8-22(14)27-9-10-28-22/h5,12,14,18H,6-11,13H2,1-4H3/t14-,18+,20-,21-/m0/s1
SMILES: CN(CC1=NC2=CC=CC=C2N1)C(=O)C3=CC4=C(C=C3)N[C@H](C(=O)N(C4)CCNC(=O)CCCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)CC(=O)O
InChI: InChI=1S/C39H51N9O7S/c1-47(22-32-43-27-9-4-5-10-28(27)44-32)37(53)24-14-15-26-25(19-24)21-48(38(54)29(42-26)20-35(51)52)18-17-41-34(50)12-3-2-8-16-40-33(49)13-7-6-11-31-36-30(23-56-31)45-39(55)46-36/h4-5,9-10,14-15,19,29-31,36,42H,2-3,6-8,11-13,16-18,20-23H2,1H3,(H,40,49)(H,41,50)(H,43,44)(H,51,52)(H2,45,46,55)/t29-,30-,31-,36-/m0/s1
SMILES: CC1=CC[C@H]([C@]([C@H]1COC2=CC3=C(C=C2)C=CC(=O)O3)(C)CCC(=O)O)C(=C)C
InChI: InChI=1S/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h5-8,10,13,19-20H,1,9,11-12,14H2,2-4H3,(H,25,26)/t19-,20-,24-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)NC(=O)[C@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)/p-1/t13-,14+,16+,17+/m1/s1
SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)Br)O)O
InChI: InChI=1S/C18H19BrN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
SMILES: CC(C)(C)OC(=O)C[C@H]1[C@H](CN([C@@H]1CO)C(=O)C2=CC=CC=C2)C3=C(C(=C(C=C3)OC)O)O
InChI: InChI=1S/C25H31NO7/c1-25(2,3)33-21(28)12-17-18(16-10-11-20(32-4)23(30)22(16)29)13-26(19(17)14-27)24(31)15-8-6-5-7-9-15/h5-11,17-19,27,29-30H,12-14H2,1-4H3/t17-,18+,19+/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=CC=C4Br)SC1)C(=O)O
InChI: InChI=1S/C22H23BrN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(8-4-5-9-22)14-6-2-3-7-15(14)23/h2-3,6-7,16,19H,4-5,8-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]3[C@@H]([C@@H]2CC4=CC=CC=C4)N(CCC3=O)C
InChI: InChI=1S/C22H26N2O3S/c1-16-8-10-18(11-9-16)28(26,27)24-15-19-21(25)12-13-23(2)22(19)20(24)14-17-6-4-3-5-7-17/h3-11,19-20,22H,12-15H2,1-2H3/t19-,20+,22+/m1/s1
SMILES: CCC[C@H]1[C@@H]2CCC3=C([C@H]2CC[C@]1(C)C=NC4=CC(=C(C=C4)Cl)Cl)C=CC(=C3)OC
InChI: InChI=1S/C26H31Cl2NO/c1-4-5-23-22-9-6-17-14-19(30-3)8-10-20(17)21(22)12-13-26(23,2)16-29-18-7-11-24(27)25(28)15-18/h7-8,10-11,14-16,21-23H,4-6,9,12-13H2,1-3H3/t21-,22-,23+,26-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@@]3(O2)CO[C@]4(CO3)[C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5CO1)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C48H50O10/c1-5-15-35(16-6-1)25-51-43-41-31-49-29-39-23-13-14-24-40(39)30-50-32-42-44(52-26-36-17-7-2-8-18-36)46(54-28-38-21-11-4-12-22-38)48(58-42)34-55-47(57-41,33-56-48)45(43)53-27-37-19-9-3-10-20-37/h1-24,41-46H,25-34H2/t41-,42-,43-,44-,45+,46+,47+,48+/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@@H]4[C@H]([C@H]3C5=CC(=C(C=C5)OC)O)C(=O)N(C4=O)C
InChI: InChI=1S/C23H24N2O6/c1-24-20(27)12-6-5-11-13(18(12)22(24)29)9-14-19(23(30)25(2)21(14)28)17(11)10-4-7-16(31-3)15(26)8-10/h4-5,7-8,12-14,17-19,26H,6,9H2,1-3H3/t12-,13+,14+,17-,18-,19+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C21H26FNO4/c1-13-4-3-5-18(14(13)2)23-11-16(10-20(23)25)21(26)27-12-19(24)15-6-8-17(22)9-7-15/h6-9,13-14,16,18H,3-5,10-12H2,1-2H3/t13-,14+,16+,18+/m0/s1
SMILES: CCN(CC)CC1(C(=O)C2=C([C@H]([C@@]3(N2C[C@H]4[C@@H]3N4C(=O)C)OC)COC(=O)N)C(=O)C15OCCO5)SC6=NC=CS6
InChI: InChI=1S/C26H33N5O8S2/c1-5-29(6-2)13-24(41-23-28-7-10-40-23)21(34)18-17(20(33)26(24)38-8-9-39-26)15(12-37-22(27)35)25(36-4)19-16(11-30(18)25)31(19)14(3)32/h7,10,15-16,19H,5-6,8-9,11-13H2,1-4H3,(H2,27,35)/t15-,16+,19+,24?,25-,31?/m1/s1
SMILES: CCCCC1=C2[C@@H]3[C@@H](CC[C@@H]3N=C(N2)N)C[C@@H]1C
InChI: InChI=1S/C15H25N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h9-10,12-13H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10-,12-,13+/m0/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C[C@@H](C6)O[Si](C)(C)C(C)(C)C)C)C)C)OC1
InChI: InChI=1S/C33H54O4Si/c1-20-12-15-33(35-19-20)21(2)29-27(36-33)18-26-24-11-10-22-16-23(37-38(8,9)30(3,4)5)17-28(34)32(22,7)25(24)13-14-31(26,29)6/h10,20-21,23-27,29H,11-19H2,1-9H3/t20-,21+,23-,24-,25+,26+,27+,29+,31+,32+,33-/m1/s1
SMILES: C[C@H](CCC(C(C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI: InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1
SMILES: C1=C(N(N=N1)C[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)CCCC(=O)O
InChI: InChI=1S/C12H20N4O5/c17-6-9-12(21)11(20)8(14-9)5-16-7(4-13-15-16)2-1-3-10(18)19/h4,8-9,11-12,14,17,20-21H,1-3,5-6H2,(H,18,19)/t8-,9-,11-,12-/m1/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)OCCCCO[N+](=O)[O-])O)O)O
InChI: InChI=1S/C27H43NO10/c1-4-17(2)27(33)38-24-15-21(30)13-19-8-7-18(3)23(26(19)24)10-9-20(29)14-22(31)16-25(32)36-11-5-6-12-37-28(34)35/h7-8,13,17-18,20-24,26,29-31H,4-6,9-12,14-16H2,1-3H3/t17-,18-,20+,21+,22+,23-,24-,26-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C[C@H]([C@H]3[C@@H]1CC[C@]2(/C=C\I)O)C#N
InChI: InChI=1S/C21H26INO2/c1-20-6-4-17-16-3-2-15(24)11-13(16)10-14(12-23)19(17)18(20)5-7-21(20,25)8-9-22/h8-9,11,14,16-19,25H,2-7,10H2,1H3/b9-8-/t14-,16-,17+,18-,19+,20-,21+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=C(C=CC(=C2)Cl)Cl
InChI: InChI=1S/C17H21Cl2NO3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-8-12(18)6-7-14(13)19/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,20,21)/t10-,11-,15+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)[NH2+][C@@H](C)C(=O)NC2=CC=C(C=C2)NC(=O)C
InChI: InChI=1S/C19H29N3O2/c1-12-6-5-7-18(13(12)2)20-14(3)19(24)22-17-10-8-16(9-11-17)21-15(4)23/h8-14,18,20H,5-7H2,1-4H3,(H,21,23)(H,22,24)/p+1/t12-,13-,14+,18+/m1/s1
SMILES: COCC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC=C(C=C3)OC
InChI: InChI=1S/C15H18N2O5S2/c1-21-7-14(18)16-15-17(10-3-5-11(22-2)6-4-10)12-8-24(19,20)9-13(12)23-15/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1
SMILES: CN([C@H](CC1=CC=CC=C1)C(=O)NCCO)C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC(=CC=C6)C=CCO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)OC(O5)(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C50H55N3O14/c1-52(35(45(59)51-22-23-54)26-31-13-5-2-6-14-31)48(61)49-27-36-41-42(66-50(65-41,33-18-7-3-8-19-33)34-20-9-4-10-21-34)44(49)67-53(43(49)46(60)63-36)28-32-16-11-15-30(25-32)17-12-24-62-47-40(58)39(57)38(56)37(29-55)64-47/h2-21,25,35-44,47,54-58H,22-24,26-29H2,1H3,(H,51,59)/t35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,47+,49+/m1/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)OC)C7=CC=CC=C7)C8=CC=CC=C8)[N+](=O)[O-]
InChI: InChI=1S/C43H36N4O10/c1-44(2)39-32(46(53)54)19-26(20-33(39)47(55)56)45-41(51)28-16-15-27-30(37(28)42(45)52)21-31-40(50)29(23-10-6-4-7-11-23)22-36(49)43(31,25-12-8-5-9-13-25)38(27)24-14-17-34(48)35(18-24)57-3/h4-15,17-20,22,28,30-31,37-38,48H,16,21H2,1-3H3/t28-,30+,31-,37-,38-,43-/m0/s1
SMILES: CCC1=CC=CC=C1N2C[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)OCC(C)C
InChI: InChI=1S/C21H25NO4/c1-4-14-7-5-6-8-15(14)22-12-21-10-9-16(26-21)17(18(21)19(22)23)20(24)25-11-13(2)3/h5-10,13,16-18H,4,11-12H2,1-3H3/t16-,17-,18+,21-/m0/s1
SMILES: C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SS5)COC(=O)OC(C)Cl)OC(=O)C)(C)C
InChI: InChI=1S/C25H31ClN2O11S2/c1-11-21(5,6)16(31)22(38-11)8-15-23(39-14(4)30,17(22)37-13(3)29)9-24-18(32)27(7)25(41-40-24,19(33)28(15)24)10-35-20(34)36-12(2)26/h11-12,15,17H,8-10H2,1-7H3/t11-,12?,15-,17-,22+,23+,24-,25-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(O5)CO)C(=O)N(C4=O)CC6=CC=CC=C6)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C33H30N2O6/c1-33-25(30(38)35(32(33)40)20-10-6-3-7-11-20)16-24-22(28(33)26-15-12-21(18-36)41-26)13-14-23-27(24)31(39)34(29(23)37)17-19-8-4-2-5-9-19/h2-13,15,23-25,27-28,36H,14,16-18H2,1H3/t23-,24+,25-,27-,28+,33+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@H](C[C@@H]1OC(=O)C)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C18H23NO6/c1-12(20)24-16-9-8-15(10-17(16)25-13(2)21)19-18(22)23-11-14-6-4-3-5-7-14/h3-7,15-17H,8-11H2,1-2H3,(H,19,22)/t15-,16-,17-/m0/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)O)CCCCO)CCCCO)OCC=C)N(C)C(=O)OCCCl
InChI: InChI=1S/C35H51ClN2O8/c1-6-18-44-35-30(38(5)33(42)43-19-15-36)22-28(37-46-34(2,3)4)26-20-23(11-7-9-16-39)25(12-8-10-17-40)31(32(26)35)27-21-24(41)13-14-29(27)45-35/h6,13-14,20-21,23,25,30-32,39-41H,1,7-12,15-19,22H2,2-5H3/t23-,25+,30-,31+,32+,35+/m0/s1
SMILES: CC1=CC=C(C=C1)C2=NN3C(=N[C@@H]4CCCC[C@@H]4C3=O)[C@@H]5[C@H]2CCCC5
InChI: InChI=1S/C22H27N3O/c1-14-10-12-15(13-11-14)20-16-6-2-3-7-17(16)21-23-19-9-5-4-8-18(19)22(26)25(21)24-20/h10-13,16-19H,2-9H2,1H3/t16-,17+,18+,19-/m1/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=CC(=CC=C4)Cl
InChI: InChI=1S/C22H19ClN2O3/c1-13-5-10-18-19(11-13)22(28)25(21(18)27)17-8-6-14(7-9-17)20(26)24-16-4-2-3-15(23)12-16/h2-9,12,18-19H,10-11H2,1H3,(H,24,26)/t18-,19+/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)N2[C@@H]3CCCC[C@H]3NC(=O)[C@H]2CC(=O)NC4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C24H26N4O6/c1-34-18-11-9-15(10-12-18)24(31)27-20-8-3-2-7-19(20)26-23(30)21(27)14-22(29)25-16-5-4-6-17(13-16)28(32)33/h4-6,9-13,19-21H,2-3,7-8,14H2,1H3,(H,25,29)(H,26,30)/t19-,20-,21-/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)[C@@H]2C[C@@H]2C(=O)NN=CC3=C(C(=CC(=C3)[N+](=O)[O-])OC)[O-]
InChI: InChI=1S/C22H25N3O5/c1-22(2,3)15-7-5-13(6-8-15)17-11-18(17)21(27)24-23-12-14-9-16(25(28)29)10-19(30-4)20(14)26/h5-10,12,17-18,26H,11H2,1-4H3,(H,24,27)/p-1/t17-,18-/m0/s1
SMILES: CC1=C(C[C@@]2([C@H](C1)C(=O)N(C3=CC=CC=C32)C)C(=O)OC)C
InChI: InChI=1S/C18H21NO3/c1-11-9-14-16(20)19(3)15-8-6-5-7-13(15)18(14,10-12(11)2)17(21)22-4/h5-8,14H,9-10H2,1-4H3/t14-,18-/m1/s1
SMILES: CCC[C@H]1[C@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC5=C(C=C(C=C5)C)C
InChI: InChI=1S/C28H29NO/c1-4-9-23-25-19-10-5-7-12-21(19)26(22-13-8-6-11-20(22)25)27(23)28(30)29-24-15-14-17(2)16-18(24)3/h5-8,10-16,23,25-27H,4,9H2,1-3H3,(H,29,30)/t23-,25?,26?,27-/m1/s1
SMILES: C[C@]12CC3([C@H](C[C@@H]1C(=O)OC)C(C2=O)(C)C)OCCO3
InChI: InChI=1S/C15H22O5/c1-13(2)10-7-9(11(16)18-4)14(3,12(13)17)8-15(10)19-5-6-20-15/h9-10H,5-8H2,1-4H3/t9-,10-,14+/m1/s1
SMILES: CCCC(C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H]([C@H](C)OC)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3)CC
InChI: InChI=1S/C37H51N7O9/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)53-6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h9-11,13-14,16-17,20-22,24-26,28-30H,7-8,12,15,18-19H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t22-,24-,25?,26-,28-,29-,30-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](O[C@H]1OCC=C)C(=O)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C26H31NO7/c1-4-15-31-26-21(27-18(2)28)22(32-16-19-11-7-5-8-12-19)23(24(34-26)25(29)30-3)33-17-20-13-9-6-10-14-20/h4-14,21-24,26H,1,15-17H2,2-3H3,(H,27,28)/t21-,22-,23-,24-,26-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C
InChI: InChI=1S/C26H34O4S/c1-17-4-7-20(8-5-17)31(28,29)30-24-11-10-22-21-9-6-18-16-19(27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,16,21-24H,6,9-15H2,1-3H3/t21-,22-,23-,24-,25-,26-/m0/s1
SMILES: CCC1=CC2=C(C=C1)C(=CC(=O)O2)CSCC(=O)N[C@@H]3CCC[C@@H]([C@@H]3C)C
InChI: InChI=1S/C22H29NO3S/c1-4-16-8-9-18-17(11-22(25)26-20(18)10-16)12-27-13-21(24)23-19-7-5-6-14(2)15(19)3/h8-11,14-15,19H,4-7,12-13H2,1-3H3,(H,23,24)/t14-,15-,19+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CSC(=N2)C3=CC=CS3
InChI: InChI=1S/C17H20N2O3S2/c1-11-5-2-3-6-12(11)18-15(20)9-22-17(21)13-10-24-16(19-13)14-7-4-8-23-14/h4,7-8,10-12H,2-3,5-6,9H2,1H3,(H,18,20)/t11-,12+/m1/s1