EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](OC1OC)COC)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCCC
InChI: InChI=1S/C39H74O11S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(41)49-38-37(36(50-51(42,43)44)33(32-45-3)47-39(38)46-4)48-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33,36-39H,5-32H2,1-4H3,(H,42,43,44)/t33-,36-,37+,38-,39?/m1/s1
SMILES: CCCOCC1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CSC=C3)CC4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C25H34Cl2N2OS/c1-2-10-30-17-19-5-8-28(9-6-19)14-22-15-29(16-24(22)21-7-11-31-18-21)13-20-3-4-23(26)12-25(20)27/h3-4,7,11-12,18-19,22,24H,2,5-6,8-10,13-17H2,1H3/t22-,24+/m0/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OCC7=CC=CC=C7)OC(=O)C)N8C(=O)C9=CC=CC=C9C8=O
InChI: InChI=1S/C59H59NO13S/c1-3-74-59-49(60-55(62)45-31-19-20-32-46(45)56(60)63)52(70-39(2)61)50(66-34-41-23-11-5-12-24-41)48(72-59)38-69-58-54(73-57(64)44-29-17-8-18-30-44)53(68-36-43-27-15-7-16-28-43)51(67-35-42-25-13-6-14-26-42)47(71-58)37-65-33-40-21-9-4-10-22-40/h4-32,47-54,58-59H,3,33-38H2,1-2H3/t47-,48-,49-,50-,51+,52-,53+,54-,58-,59+/m1/s1
SMILES: CCC[C@@H]1C=C[C@@H]([C@H]([C@@H]1C(=O)OC)C(=O)OC)C
InChI: InChI=1S/C14H22O4/c1-5-6-10-8-7-9(2)11(13(15)17-3)12(10)14(16)18-4/h7-12H,5-6H2,1-4H3/t9-,10+,11+,12+/m0/s1
SMILES: CC(=C[C@H]1[C@]2(C[C@@H]3N1C(=O)C4=CCCN4C3=O)C5=CC=CC=C5NC2=O)C
InChI: InChI=1S/C21H21N3O3/c1-12(2)10-17-21(13-6-3-4-7-14(13)22-20(21)27)11-16-18(25)23-9-5-8-15(23)19(26)24(16)17/h3-4,6-8,10,16-17H,5,9,11H2,1-2H3,(H,22,27)/t16-,17-,21-/m0/s1
SMILES: CC1=CC=CC2=NC(=CC(=O)N12)COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H21N3O5/c1-13-5-4-8-17-22-14(11-18(25)24(13)17)12-29-19(26)9-10-23-20(27)15-6-2-3-7-16(15)21(23)28/h2-5,8,11,15-16H,6-7,9-10,12H2,1H3/t15-,16+
SMILES: CC1(O[C@@H]([C@@H](O1)[C@@H]([C@H](/C=N/OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CO)C
InChI: InChI=1S/C30H35NO6/c1-30(2)36-27(19-32)29(37-30)28(34-21-24-14-8-4-9-15-24)26(33-20-23-12-6-3-7-13-23)18-31-35-22-25-16-10-5-11-17-25/h3-18,26-29,32H,19-22H2,1-2H3/b31-18+/t26-,27+,28+,29+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC=C3OC(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C22H20ClNO4/c1-13-6-11-16-17(12-13)21(26)24(20(16)25)18-4-2-3-5-19(18)28-22(27)14-7-9-15(23)10-8-14/h2-5,7-10,13,16-17H,6,11-12H2,1H3/t13-,16+,17-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)OC)OC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=C(C=C8)OC)O
InChI: InChI=1S/C50H46N2O8/c1-34-32-52(48(55)51-46(34)54)47-44(53)45(60-50(37-20-12-6-13-21-37,38-22-14-7-15-23-38)40-26-30-42(57-3)31-27-40)43(59-47)33-58-49(35-16-8-4-9-17-35,36-18-10-5-11-19-36)39-24-28-41(56-2)29-25-39/h4-32,43-45,47,53H,33H2,1-3H3,(H,51,54,55)/t43-,44-,45-,47-/m1/s1
SMILES: C[C@H]1C[C@@]([C@@H](C[NH+]1C)C)(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)C)CC3=CC=CC=C3
InChI: InChI=1S/C28H40N2O3/c1-21-19-29(4)22(2)17-28(21,18-24-10-8-7-9-11-24)14-15-30(23(3)31)20-25-12-13-26(32-5)27(16-25)33-6/h7-13,16,21-22H,14-15,17-20H2,1-6H3/p+1/t21-,22+,28+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC(=CC=C7)N)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C47H52N2O14/c1-24-31(61-43(57)36(53)35(27-14-9-7-10-15-27)49-41(55)28-16-11-8-12-17-28)22-47(58)40(62-42(56)29-18-13-19-30(48)20-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23,48H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)C[NH+](C)CC3=CC=C(C=C3)C(=O)NC
InChI: InChI=1S/C20H28N4O3/c1-14-6-4-5-11-20(14)18(26)24(19(27)22-20)13-23(3)12-15-7-9-16(10-8-15)17(25)21-2/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,25)(H,22,27)/p+1/t14-,20-/m1/s1
SMILES: CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O.CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O
InChI: InChI=1S/C17H23NO.C14H12O3S/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h5-6,11,14,16,19H,2-4,7-10H2,1H3;2-9H,1H3,(H,16,17)/t14-,16+,17+;/m0./s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=C[C@]([C@H]3C2=O)(O4)COC[C@@H]5CO5
InChI: InChI=1S/C19H19NO5/c1-11-2-4-12(5-3-11)20-17(21)15-14-6-7-19(25-14,16(15)18(20)22)10-23-8-13-9-24-13/h2-7,13-16H,8-10H2,1H3/t13-,14+,15+,16-,19+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C(CC[C@@H]2C3=CC4=C(C=C3)OCO4)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C29H41NO5SSi/c1-19(2)37(20(3)4,21(5)6)35-24-11-14-26(23-10-15-28-29(16-23)34-18-33-28)27(17-24)30-36(31,32)25-12-8-22(7)9-13-25/h8-10,12-13,15-17,19-21,26-27,30H,11,14,18H2,1-7H3/t26-,27+/m1/s1
SMILES: CCOC1=CC=CC=C1[C@H]2[C@@H](C(=NC(=C2C#N)SCC)C)C(=O)NC3=CC=CC=C3
InChI: InChI=1S/C24H25N3O2S/c1-4-29-20-14-10-9-13-18(20)22-19(15-25)24(30-5-2)26-16(3)21(22)23(28)27-17-11-7-6-8-12-17/h6-14,21-22H,4-5H2,1-3H3,(H,27,28)/t21-,22-/m1/s1
SMILES: CCC1=CC=C(C=C1)N=CC23[C@H]4[C@@H](C(C5=CC=CC=C52)C6=CC=CC=C36)C(=O)N(C4=O)C7=CC=C(C=C7)OC
InChI: InChI=1S/C34H28N2O3/c1-3-21-12-14-22(15-13-21)35-20-34-27-10-6-4-8-25(27)29(26-9-5-7-11-28(26)34)30-31(34)33(38)36(32(30)37)23-16-18-24(39-2)19-17-23/h4-20,29-31H,3H2,1-2H3/t29?,30-,31+,34?/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CCO[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OC(CC4CCCCC4)C(=O)O)O)CNC(=O)C5CCCCC5)O)O)O
InChI: InChI=1S/C34H57NO15/c1-17-24(37)26(39)27(40)33(46-17)48-20-12-13-45-22(15-35-31(42)19-10-6-3-7-11-19)29(20)50-34-28(41)30(25(38)23(16-36)49-34)47-21(32(43)44)14-18-8-4-2-5-9-18/h17-30,33-34,36-41H,2-16H2,1H3,(H,35,42)(H,43,44)/t17-,20+,21?,22+,23+,24+,25-,26+,27-,28+,29-,30-,33-,34-/m0/s1
SMILES: CC(C)(C)OC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C4=CC=CC=C34)OC
InChI: InChI=1S/C28H27N5O3/c1-27(2,3)36-26(34)33-12-11-18-21(13-29)25(32)28(15-30,16-31)24(22(18)14-33)20-9-10-23(35-4)19-8-6-5-7-17(19)20/h5-11,22,24H,12,14,32H2,1-4H3/t22-,24+/m0/s1
SMILES: CCN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])C
InChI: InChI=1S/C12H17N5O4/c1-3-16-11(19)7(2)5-17(12(16)20)10-4-8(14-15-13)9(6-18)21-10/h5,8-10,18H,3-4,6H2,1-2H3/t8-,9+,10+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CCC6=CC=CS6)C(=O)[C@]78CC[C@](C7(C)C)(C(=O)O8)C)O)C(=C5)C(=O)CC9=C(C=CC=C9Cl)F)O)C
InChI: InChI=1S/C46H55ClFNO6S/c1-39(2)42(5)18-21-46(39,55-38(42)53)37(52)49(22-14-29-8-7-23-56-29)27-44(54)17-13-36-41(44,4)16-12-35-40(3)15-11-28(50)25-43(40)19-20-45(35,36)31(26-43)34(51)24-30-32(47)9-6-10-33(30)48/h6-10,19-20,23,26,28,35-36,50,54H,11-18,21-22,24-25,27H2,1-5H3/t28?,35-,36-,40-,41+,42+,43+,44-,45-,46-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C41H26ClF9N2O6/c42-22-7-4-8-23(16-22)53-35(56)30-18-28-26(10-11-27-32(28)36(57)52(34(27)55)24-14-20(39(43,44)45)13-21(15-24)40(46,47)48)33(38(30,37(53)58)19-5-2-1-3-6-19)29-17-25(9-12-31(29)54)59-41(49,50)51/h1-10,12-17,27-28,30,32-33,54H,11,18H2/t27-,28+,30-,32-,33+,38+/m0/s1
SMILES: CCOC1=CC=CC=C1N2CC[NH+](CC2)[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C
InChI: InChI=1S/C22H35N3O2/c1-4-27-21-12-8-7-11-20(21)25-15-13-24(14-16-25)18(3)22(26)23-19-10-6-5-9-17(19)2/h7-8,11-12,17-19H,4-6,9-10,13-16H2,1-3H3,(H,23,26)/p+1/t17-,18+,19-/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H](C1(F)F)OS(=O)(=O)C)COCC2=CC=CC=C2)COCC3=CC=CC=C3
InChI: InChI=1S/C24H28F2O8S/c1-17(27)32-22-20(15-30-13-18-9-5-3-6-10-18)21(16-31-14-19-11-7-4-8-12-19)33-23(24(22,25)26)34-35(2,28)29/h3-12,20-23H,13-16H2,1-2H3/t20-,21-,22+,23-/m1/s1
SMILES: C([C@@H]([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O)O
InChI: InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5+,6+,7?/m0/s1
SMILES: CCCCCCCC(=O)O[C@@H]/1C[C@@H]([C@]2(C=C[C@H]([C@]([C@@H]2[C@@H]([C@@]34[C@H](/C=C1/C)OC(=O)[C@@]3(O4)C)OC(=O)C)(C)O)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C34H48O12/c1-9-10-11-12-13-14-27(38)44-23-18-25(42-21(4)36)31(6)16-15-24(41-20(3)35)32(7,40)28(31)29(43-22(5)37)34-26(17-19(23)2)45-30(39)33(34,8)46-34/h15-17,23-26,28-29,40H,9-14,18H2,1-8H3/b19-17-/t23-,24-,25+,26+,28-,29+,31-,32+,33+,34+/m1/s1
SMILES: CCN(CC)CC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H](C=C(O2)COP(=S)(O)O)O
InChI: InChI=1S/C9H11N2O7PS.C6H15N/c12-6-3-5(4-17-19(15,16)20)18-8(6)11-2-1-7(13)10-9(11)14;1-4-7(5-2)6-3/h1-3,6,8,12H,4H2,(H,10,13,14)(H2,15,16,20);4-6H2,1-3H3/t6-,8-;/m1./s1
SMILES: C[C@@]12CC[C@@]34CCC(C([C@@H]3[C@H]1CC[C@H]5[C@]2(CCC6[C@@]5(CC/C(=N\O)/[C@@]6(C)CO)C)C)OC4)(C)C
InChI: InChI=1S/C30H49NO3/c1-25(2)13-15-30-16-14-28(5)19(23(30)24(25)34-18-30)7-8-21-26(3)11-10-22(31-33)27(4,17-32)20(26)9-12-29(21,28)6/h19-21,23-24,32-33H,7-18H2,1-6H3/b31-22+/t19-,20?,21-,23+,24?,26+,27+,28-,29-,30-/m1/s1
SMILES: C1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)OC2=CC3=CC=CC=C3C=C2)CO
InChI: InChI=1S/C16H18O5/c17-9-13-8-14(18)15(19)16(21-13)20-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-19H,8-9H2/t13-,14-,15+,16+/m1/s1
SMILES: CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C)O)O
InChI: InChI=1S/C23H28O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,10,16-17,25-26,28-29H,8-9,11H2,1-4H3/t16-,17-,21-,22+,23+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N/N=C/2\C[C@]([C@@H]3O[C@H]([C@H]2O3)COCC4=CC=CC=C4)(C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H42N2O6SSi/c1-21-13-15-23(16-14-21)38(32,33)31-30-24-17-29(5,20-35-39(6,7)28(2,3)4)27-36-25(26(24)37-27)19-34-18-22-11-9-8-10-12-22/h8-16,25-27,31H,17-20H2,1-7H3/b30-24+/t25-,26-,27+,29+/m0/s1
SMILES: CN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=CC(=C6)C=O)OCC=C)CCCCO)CCCCO)C(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C50H56N2O9/c1-3-27-58-50-46(52(2)49(56)57-33-35-15-6-4-7-16-35)31-44(51-59-34-36-17-8-5-9-18-36)42-29-38(20-10-12-25-53)41(22-11-13-26-54)47(48(42)50)43-30-40(23-24-45(43)61-50)60-39-21-14-19-37(28-39)32-55/h3-9,14-19,21,23-24,28-30,32,38,41,46-48,53-54H,1,10-13,20,22,25-27,31,33-34H2,2H3/t38-,41+,46-,47+,48+,50+/m0/s1
SMILES: CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C[C@@]2(CO)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)O)O)N)O
InChI: InChI=1S/C21H42N6O11/c1-6(29)27-4-9-12(30)10(24)15(33)20(36-9)38-18-16(34)17(7(23)2-21(18,26)5-28)37-19-11(25)14(32)13(31)8(3-22)35-19/h7-20,28,30-34H,2-5,22-26H2,1H3,(H,27,29)/t7-,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-/m0/s1
SMILES: C1C[C@@H]2[C@H](C1)N(C(=O)[C@@]23CC=CC(=O)C3)C4=CC=CC=C4
InChI: InChI=1S/C18H19NO2/c20-14-8-5-11-18(12-14)15-9-4-10-16(15)19(17(18)21)13-6-2-1-3-7-13/h1-3,5-8,15-16H,4,9-12H2/t15-,16+,18-/m1/s1
SMILES: CC(C)(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO)O)N=[N+]=[N-])O[C@H]1N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H28N6O8/c1-24(2,3)22(34)38-19-18-17(15(28-29-25)16(32)13(11-31)36-18)37-21(19)30-10-9-14(27-23(30)35)26-20(33)12-7-5-4-6-8-12/h4-10,13,15-19,21,31-32H,11H2,1-3H3,(H,26,27,33,35)/t13-,15-,16+,17-,18-,19-,21-/m1/s1
SMILES: C1[C@H](CN([C@@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)COCC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)O
InChI: InChI=1S/C36H39NO6/c38-32-21-34(41-24-29-15-7-2-8-16-29)35(42-25-30-17-9-3-10-18-30)33(27-40-23-28-13-5-1-6-14-28)37(22-32)36(39)43-26-31-19-11-4-12-20-31/h1-20,32-35,38H,21-27H2/t32-,33-,34-,35-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC3=C([C@H]([C@H](O[C@@H]3CO)O)O)O)CO)O)O)O)O
InChI: InChI=1S/C18H30O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-8,10-13,15-29H,1-3H2/t4-,5-,6-,7-,8+,10-,11-,12-,13-,15-,16+,17-,18-/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)CNC(=O)CNC(=O)C3=CC=CO3
InChI: InChI=1S/C18H25N3O4/c22-16(10-20-18(24)15-6-3-9-25-15)19-11-17(23)21-8-7-13-4-1-2-5-14(13)12-21/h3,6,9,13-14H,1-2,4-5,7-8,10-12H2,(H,19,22)(H,20,24)/t13-,14+/m0/s1
SMILES: COP1(=O)[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)NOCC5=CC=CC=C5
InChI: InChI=1S/C34H38NO7P/c1-37-43(36)34(35-41-25-30-20-12-5-13-21-30)33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(42-43)26-38-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34+,43?/m1/s1
SMILES: C([C@H]([C@H]([C@H]1[C@@H](C(=O)N1CC(=O)O)NC(=O)C(F)(F)F)O)O)O
InChI: InChI=1S/C10H13F3N2O7/c11-10(12,13)9(22)14-5-6(7(20)3(17)2-16)15(8(5)21)1-4(18)19/h3,5-7,16-17,20H,1-2H2,(H,14,22)(H,18,19)/t3-,5+,6-,7-/m1/s1
SMILES: CC(C)(C)C1=NC(=NC=C1)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NCC4=CC=CC=C4
InChI: InChI=1S/C22H29N5O3/c1-22(2,3)17-9-10-23-20(27-17)25-15-12-29-19-16(13-30-18(15)19)26-21(28)24-11-14-7-5-4-6-8-14/h4-10,15-16,18-19H,11-13H2,1-3H3,(H,23,25,27)(H2,24,26,28)/t15-,16-,18+,19+/m0/s1
SMILES: C[C@]12CC/C(=N/O)/C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
InChI: InChI=1S/C22H33NO3/c1-20-9-5-15(23-25)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)26-22/h14,16-18,25H,3-13H2,1-2H3/b23-15-/t14-,16-,17+,18+,20+,21+,22-/m1/s1
SMILES: CC(C)N1C[C@H]([C@@H](C1)C(=O)N2CCC(CC2)(CN3C(=O)OCC3(C)C)C4CCCCC4)C5=C(C=C(C=C5)F)F
InChI: InChI=1S/C31H45F2N3O3/c1-21(2)35-17-25(24-11-10-23(32)16-27(24)33)26(18-35)28(37)34-14-12-31(13-15-34,22-8-6-5-7-9-22)19-36-29(38)39-20-30(36,3)4/h10-11,16,21-22,25-26H,5-9,12-15,17-20H2,1-4H3/t25-,26+/m0/s1
SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4OC(=O)C7=CC=C(C=C7)[N+](=O)[O-])OCO6
InChI: InChI=1S/C27H22N2O8/c1-28-11-19-17(6-7-20-26(19)36-13-33-20)24-23(37-27(30)14-2-4-16(5-3-14)29(31)32)9-15-8-21-22(35-12-34-21)10-18(15)25(24)28/h2-8,10,23-25H,9,11-13H2,1H3/t23-,24-,25+/m0/s1
SMILES: C[C@H](C/C=C(\F)/S(=O)(=O)C(C)(C)C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@H](C3=C)O)O)C
InChI: InChI=1S/C28H41FO4S/c1-18(9-14-26(29)34(32,33)27(3,4)5)23-12-13-24-20(8-7-15-28(23,24)6)10-11-21-16-22(30)17-25(31)19(21)2/h10-12,14,18,22,24-25,30-31H,2,7-9,13,15-17H2,1,3-6H3/b20-10+,21-11-,26-14+/t18-,22+,24+,25-,28-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCC2=CC=CC=C2)N=[N+]=[N-])Br)COCC3=CC=CC=C3
InChI: InChI=1S/C26H36BrN3O4Si/c1-26(2,3)35(4,5)34-23-21(18-31-16-19-12-8-6-9-13-19)33-25(27)22(29-30-28)24(23)32-17-20-14-10-7-11-15-20/h6-15,21-25H,16-18H2,1-5H3/t21-,22-,23-,24-,25+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COCC6=CC=CC=C6)OCC7=CC=CC=C7)O)O
InChI: InChI=1S/C37H41N5O9/c38-34-28-35(40-21-39-34)42(22-41-28)36-31(45)32(27(49-36)20-47-17-24-12-6-2-7-13-24)51-37-33(48-18-25-14-8-3-9-15-25)30(44)29(43)26(50-37)19-46-16-23-10-4-1-5-11-23/h1-15,21-22,26-27,29-33,36-37,43-45H,16-20H2,(H2,38,39,40)/t26-,27-,29-,30+,31-,32-,33+,36-,37-/m1/s1
SMILES: C[C@H]1C[C@H]2[C@H]3[C@@]1(CO[C@@H]([C@]3(C(=O)O2)C)O)O
InChI: InChI=1S/C11H16O5/c1-5-3-6-7-10(2,9(13)16-6)8(12)15-4-11(5,7)14/h5-8,12,14H,3-4H2,1-2H3/t5-,6-,7+,8-,10-,11-/m0/s1
SMILES: C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)O)C)OC(=O)C
InChI: InChI=1S/C34H54O6/c1-19(17-25(39-21(3)36)29-31(6,7)40-29)22-11-15-33(9)23(22)18-24(38-20(2)35)28-32(8)14-13-27(37)30(4,5)26(32)12-16-34(28,33)10/h19,24-29,37H,11-18H2,1-10H3/t19-,24+,25+,26+,27+,28+,29-,32+,33+,34+/m1/s1
SMILES: CN1C[C@H]([C@@]2([C@]13C4=CC=CC=C4NC3=O)C(=O)N(C(=S)S2)CC5=CC=CO5)C6=CC=CC=N6
InChI: InChI=1S/C24H20N4O3S2/c1-27-14-17(18-9-4-5-11-25-18)24(23(27)16-8-2-3-10-19(16)26-20(23)29)21(30)28(22(32)33-24)13-15-7-6-12-31-15/h2-12,17H,13-14H2,1H3,(H,26,29)/t17-,23+,24-/m0/s1
SMILES: C1[C@H]([C@H](C[NH2+]1)[NH3+])[NH3+].[Cl-].[Cl-].[Cl-]
InChI: InChI=1S/C4H11N3.3ClH/c5-3-1-7-2-4(3)6;;;/h3-4,7H,1-2,5-6H2;3*1H/t3-,4+;;;
SMILES: C1C[C@@H]2C[C@@H]1C[C@@H]2NC(=O)C3=CC=C(C=C3)C[NH+]4CCC5=CC=CC=C5C4
InChI: InChI=1S/C24H28N2O/c27-24(25-23-14-18-7-10-21(23)13-18)20-8-5-17(6-9-20)15-26-12-11-19-3-1-2-4-22(19)16-26/h1-6,8-9,18,21,23H,7,10-16H2,(H,25,27)/p+1/t18-,21-,23+/m1/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)SCCF)C(=O)OC(C)OC(=O)OC(C)C)O
InChI: InChI=1S/C16H22FNO7S2/c1-7(2)23-16(22)25-9(4)24-14(21)11-15(26-6-5-17)27-13-10(8(3)19)12(20)18(11)13/h7-10,13,19H,5-6H2,1-4H3/t8-,9?,10+,13-/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=C(C=C7)OC)O)C(=O)N(C5=O)C8=CC=C(C=C8)N=NC9=CC=C(C=C9)N(C)C
InChI: InChI=1S/C48H44N6O6/c1-28-10-12-32(13-11-28)51-54-45(57)40-27-39-36(43(37-23-22-35(60-4)26-41(37)55)48(40,47(54)59)29-8-6-5-7-9-29)24-25-38-42(39)46(58)53(44(38)56)34-20-16-31(17-21-34)50-49-30-14-18-33(19-15-30)52(2)3/h5-24,26,38-40,42-43,51,55H,25,27H2,1-4H3/t38-,39+,40-,42-,43+,48+/m0/s1
SMILES: COC1=CC=C(C=C1)CCNC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C22H28N2O6/c1-29-16-8-6-15(7-9-16)10-12-23-19(25)14-30-20(26)11-13-24-21(27)17-4-2-3-5-18(17)22(24)28/h6-9,17-18H,2-5,10-14H2,1H3,(H,23,25)/t17-,18-/m0/s1
SMILES: CCCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C
InChI: InChI=1S/C19H25N3O4S/c1-4-10-26-18(25)14-19(2,3)27-17-13(16(24)22(14)17)21-15(23)12(20)11-8-6-5-7-9-11/h5-9,12-14,17H,4,10,20H2,1-3H3,(H,21,23)/t12-,13-,14+,17-/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(C)(C5=CC=NC=C5)O)C)O
InChI: InChI=1S/C26H39NO2/c1-24-12-8-19(28)16-18(24)4-5-20-21-6-7-23(25(21,2)13-9-22(20)24)26(3,29)17-10-14-27-15-11-17/h10-11,14-15,18-23,28-29H,4-9,12-13,16H2,1-3H3/t18-,19-,20-,21-,22-,23-,24-,25-,26?/m0/s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl
InChI: InChI=1S/C24H18Cl2N2O3/c1-14-18(26)11-6-12-19(14)27-23(29)20-21(15-7-5-8-16(25)13-15)28(31-22(20)24(27)30)17-9-3-2-4-10-17/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)C2=NC3=CC=CC=C3S2)O)O)O
InChI: InChI=1S/C14H17NO7S2/c1-21-13-12(18)11(17)10(16)8(22-13)6-24(19,20)14-15-7-4-2-3-5-9(7)23-14/h2-5,8,10-13,16-18H,6H2,1H3/t8-,10-,11+,12+,13+/m1/s1
SMILES: C1C=C(C[C@@H]2[C@H]1C(=O)N(C2=O)C[C@@H]3CC4=CC=CC=C4CO3)Cl
InChI: InChI=1S/C18H18ClNO3/c19-13-5-6-15-16(8-13)18(22)20(17(15)21)9-14-7-11-3-1-2-4-12(11)10-23-14/h1-5,14-16H,6-10H2/t14-,15-,16+/m0/s1
SMILES: C[C@H]1CO[C@@H](O[C@@H]1[C@@H](C)C(=O)C[C@H](C)O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C18H26O5/c1-11-10-22-18(14-5-7-15(21-4)8-6-14)23-17(11)13(3)16(20)9-12(2)19/h5-8,11-13,17-19H,9-10H2,1-4H3/t11-,12-,13-,17-,18-/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)C3=CC=C(C=C3)F)C(N1)(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI: InChI=1S/C26H19F3N2O4/c1-35-25(34)22-20-21(24(33)31(23(20)32)19-12-10-18(29)11-13-19)26(30-22,14-2-6-16(27)7-3-14)15-4-8-17(28)9-5-15/h2-13,20-22,30H,1H3/t20-,21+,22+/m1/s1
SMILES: C[C@H]1CO[C@]2(O1)[C@@]3([C@@H]([C@@]3(C(=[NH+]2)N)C#N)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C#N
InChI: InChI=1S/C16H12ClN5O4/c1-8-5-25-16(26-8)15(7-19)12(14(15,6-18)13(20)21-16)9-2-3-10(17)11(4-9)22(23)24/h2-4,8,12H,5H2,1H3,(H2,20,21)/p+1/t8-,12+,14+,15+,16-/m0/s1
SMILES: CCCC(CCC)C(=O)NCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)CNC(=O)C(CCC)CCC)N2C=C(C(=O)NC2=O)F)CO
InChI: InChI=1S/C29H45FN4O10/c1-5-9-17(10-6-2)25(38)31-13-21(36)43-23-20(16-35)42-28(34-15-19(30)27(40)33-29(34)41)24(23)44-22(37)14-32-26(39)18(11-7-3)12-8-4/h15,17-18,20,23-24,28,35H,5-14,16H2,1-4H3,(H,31,38)(H,32,39)(H,33,40,41)/t20-,23-,24-,28-/m1/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C(=O)N)O
InChI: InChI=1S/C24H19BrN2O6/c1-9-3-2-4-11(20(9)29)17-10-5-6-12-18(23(32)27(22(12)31)24(26)33)13(10)7-14-19(17)16(28)8-15(25)21(14)30/h2-5,8,12-13,17-18,29H,6-7H2,1H3,(H2,26,33)/t12-,13+,17+,18-/m0/s1
SMILES: CC(C)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-]
InChI: InChI=1S/C17H24N2O5S/c1-11(2)19-25(23,24)13-9-7-12(8-10-13)18-16(20)14-5-3-4-6-15(14)17(21)22/h7-11,14-15,19H,3-6H2,1-2H3,(H,18,20)(H,21,22)/p-1/t14-,15-/m0/s1
SMILES: C1C[C@@H]([C@](C1)(C2=CC=CC=C2)O)[NH2+]CC3=CC=CC=C3
InChI: InChI=1S/C18H21NO/c20-18(16-10-5-2-6-11-16)13-7-12-17(18)19-14-15-8-3-1-4-9-15/h1-6,8-11,17,19-20H,7,12-14H2/p+1/t17-,18-/m0/s1
SMILES: C1[C@H]([C@H]([C@@H]([C@H](O1)N2C=C(N=N2)CNC(=O)C3=CC=C(C=C3)S(=O)(=O)N)O)O)O
InChI: InChI=1S/C15H19N5O7S/c16-28(25,26)10-3-1-8(2-4-10)14(24)17-5-9-6-20(19-18-9)15-13(23)12(22)11(21)7-27-15/h1-4,6,11-13,15,21-23H,5,7H2,(H,17,24)(H2,16,25,26)/t11-,12-,13+,15+/m1/s1
SMILES: CN([C@@H]1CC2=C([C@H]1O)C=C(C=C2)OC)N.C(=C\C(=O)O)\C(=O)O
InChI: InChI=1S/C11H16N2O2.C4H4O4/c1-13(12)10-5-7-3-4-8(15-2)6-9(7)11(10)14;5-3(6)1-2-4(7)8/h3-4,6,10-11,14H,5,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11-;/m1./s1
SMILES: CP(=O)(N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O)O
InChI: InChI=1S/C7H17NO10P2/c1-19(12,13)8-4-6(10)5(9)3(18-7(4)11)2-17-20(14,15)16/h3-7,9-11H,2H2,1H3,(H2,8,12,13)(H2,14,15,16)/t3-,4-,5-,6-,7-/m1/s1
SMILES: C[C@H]1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C19H17NO2/c1-12-5-4-8-16-17(12)19(22)20(18(16)21)15-10-9-13-6-2-3-7-14(13)11-15/h2-7,9-12,16-17H,8H2,1H3/t12-,16+,17+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H](N=C(NC1=O)C2=CC=CC=C2)C3=CC=C(C=C3)Br
InChI: InChI=1S/C19H17BrN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)/t15-,16+/m0/s1
SMILES: C1[C@H]([C@@H](N(C1=O)C2=CC(=C(C=C2)Cl)Cl)/C(=C/[N+]#N)/O)C3=CC=CS3
InChI: InChI=1S/C16H11Cl2N3O2S/c17-11-4-3-9(6-12(11)18)21-15(23)7-10(14-2-1-5-24-14)16(21)13(22)8-20-19/h1-6,8,10,16H,7H2/p+1/b13-8-/t10-,16+/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC6=C(C(=O)C6=O)N[C@@H]7[C@H]([C@H]([C@H](OC7O)CO)O)O)O
InChI: InChI=1S/C37H40N2O17/c1-11-27(42)15(38-24-25(34(49)33(24)48)39-26-35(50)30(45)18(10-40)56-36(26)51)7-19(54-11)55-17-9-37(52,12(2)41)8-14-21(17)32(47)23-22(29(14)44)28(43)13-5-4-6-16(53-3)20(13)31(23)46/h4-6,11,15,17-19,26-27,30,35-36,38-40,42,44-45,47,50-52H,7-10H2,1-3H3/t11-,15-,17-,18+,19-,26+,27+,30-,35+,36?,37-/m0/s1
SMILES: CC(C)(C)C1=NC(=NC=C1)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC4=CC(=CC=C4)OC
InChI: InChI=1S/C22H28N4O5/c1-22(2,3)17-8-9-23-20(26-17)25-15-11-29-19-16(12-30-18(15)19)31-21(27)24-13-6-5-7-14(10-13)28-4/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16+,18+,19+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)C=C
InChI: InChI=1S/C38H27Cl2F5N2O7/c1-4-16-5-8-18(9-6-16)46-33(49)20-11-10-19-21(25(20)34(46)50)15-37(39)35(51)47(31-29(44)27(42)26(41)28(43)30(31)45)36(52)38(37,40)22(19)12-7-17-13-23(53-2)32(48)24(14-17)54-3/h4-10,12-14,20-22,25,48H,1,11,15H2,2-3H3/t20-,21+,22-,25-,37+,38-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=C(C=C4)O)F)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CC7=CC=CC=C7
InChI: InChI=1S/C33H24Cl2F2N2O5/c34-32-15-23-21(11-12-22-26(23)29(42)38(28(22)41)16-17-4-2-1-3-5-17)27(18-6-13-25(40)24(37)14-18)33(32,35)31(44)39(30(32)43)20-9-7-19(36)8-10-20/h1-11,13-14,22-23,26-27,40H,12,15-16H2/t22-,23+,26-,27-,32+,33-/m0/s1
SMILES: CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N3C=NC4=C3N=CN=C4Cl)CO)C
InChI: InChI=1S/C14H17ClN4O3/c1-14(2)21-10-7(4-20)3-8(11(10)22-14)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,20H,3-4H2,1-2H3/t7-,8-,10-,11+/m1/s1
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4(C3CC[C@@H]4C5=CC(=O)OC5)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H46O3Si/c1-27(2,3)33(6,7)32-21-12-14-28(4)20(17-21)8-9-22-24-11-10-23(19-16-26(30)31-18-19)29(24,5)15-13-25(22)28/h8,16,21-25H,9-15,17-18H2,1-7H3/t21-,22-,23+,24?,25-,28-,29+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)SC2=NN=C(N2C)C3CC3
InChI: InChI=1S/C17H28N4OS/c1-10-6-5-7-14(11(10)2)18-16(22)12(3)23-17-20-19-15(21(17)4)13-8-9-13/h10-14H,5-9H2,1-4H3,(H,18,22)/t10-,11-,12-,14+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC(=CC=C2)Br
InChI: InChI=1S/C18H24BrNO4/c1-12-6-3-4-9-16(12)20-18(22)13(2)24-17(21)11-23-15-8-5-7-14(19)10-15/h5,7-8,10,12-13,16H,3-4,6,9,11H2,1-2H3,(H,20,22)/t12-,13+,16-/m0/s1
SMILES: CC(C)C[C@H](C(=O)N)NC(=O)[C@@]1(C[C@@H]([C@H]([C@@H](C1)O)O)NC(=O)NC2=CC=C(C=C2)C(=O)C)O
InChI: InChI=1S/C22H32N4O7/c1-11(2)8-15(19(23)30)25-20(31)22(33)9-16(18(29)17(28)10-22)26-21(32)24-14-6-4-13(5-7-14)12(3)27/h4-7,11,15-18,28-29,33H,8-10H2,1-3H3,(H2,23,30)(H,25,31)(H2,24,26,32)/t15-,16+,17-,18-,22+/m1/s1
SMILES: C1[C@@H]2C[C@@H]3[C@H]1[C@@H]([C@@H]2C(=O)OCC(=O)C4=CC=C(C=C4)OC(=O)C5=CC=CO5)C(=O)O3
InChI: InChI=1S/C22H18O8/c23-15(11-3-5-13(6-4-11)29-20(24)16-2-1-7-27-16)10-28-21(25)18-12-8-14-17(9-12)30-22(26)19(14)18/h1-7,12,14,17-19H,8-10H2/t12-,14+,17-,18-,19+/m1/s1