EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C([C@@H]1[C@H]([C@H](C(O1)N2C3=C(C(=O)NC(=O)N3)NC2=O)O)O)OP(=O)(O)O
InChI: InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8?/m1/s1
SMILES: C[C@H]1C=C2[C@@H](C(=N)C([C@H]([C@@]2(CN1C)C)C3=CC=C(C=C3)F)(C#N)C#N)C#N
InChI: InChI=1S/C21H20FN5/c1-13-8-17-16(9-23)19(26)21(10-24,11-25)18(20(17,2)12-27(13)3)14-4-6-15(22)7-5-14/h4-8,13,16,18,26H,12H2,1-3H3/t13-,16-,18-,20+/m0/s1
SMILES: CC([C@H]1CCC2([C@@]1(CC=C3C2CCC4C(=C3)CC[C@@H](C4(C)C)NC)C)C)N
InChI: InChI=1S/C25H42N2/c1-16(26)19-12-14-25(5)21-9-8-20-17(7-10-22(27-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h11,15-16,19-22,27H,7-10,12-14,26H2,1-6H3/t16?,19-,20?,21?,22+,24-,25?/m1/s1
SMILES: CC1(CC(=O)[C@H]2[C@H](N(C3=CC=CC=C3NC2=C1)CC4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C
InChI: InChI=1S/C28H26Cl2N2O/c1-28(2)15-23-26(25(33)16-28)27(19-12-13-20(29)21(30)14-19)32(17-18-8-4-3-5-9-18)24-11-7-6-10-22(24)31-23/h3-15,26-27,31H,16-17H2,1-2H3/t26-,27+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]([C@H](C2)O)C(=C)Br
InChI: InChI=1S/C13H16BrNO3S/c1-9-3-5-11(6-4-9)19(17,18)15-7-12(10(2)14)13(16)8-15/h3-6,12-13,16H,2,7-8H2,1H3/t12-,13-/m0/s1
SMILES: C[C@@H](C(=O)NC[C@H]([C@@H]1[C@@H]([C@@H](C[C@H](O1)C(=O)O)O)O)O)N
InChI: InChI=1S/C11H20N2O7/c1-4(12)10(17)13-3-6(15)9-8(16)5(14)2-7(20-9)11(18)19/h4-9,14-16H,2-3,12H2,1H3,(H,13,17)(H,18,19)/t4-,5+,6+,7-,8+,9+/m0/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC(=C6)OC(F)(F)F)O)Cl)CBr)Cl
InChI: InChI=1S/C30H24BrCl2F3N2O6/c1-2-14-3-5-15(6-4-14)38-24(40)18-9-8-17-20(22(18)25(38)41)12-28(32)26(42)37(13-31)27(43)29(28,33)23(17)19-11-16(7-10-21(19)39)44-30(34,35)36/h3-8,10-11,18,20,22-23,39H,2,9,12-13H2,1H3/t18-,20+,22-,23+,28+,29-/m0/s1
SMILES: CCO[C@H]1COCC[C@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCC4=C(C3)C=C(C=N4)C(F)(F)F
InChI: InChI=1S/C25H36F3N3O3/c1-4-34-22-15-33-10-7-21(22)30-19-5-8-24(12-19,16(2)3)23(32)31-9-6-20-17(14-31)11-18(13-29-20)25(26,27)28/h11,13,16,19,21-22,30H,4-10,12,14-15H2,1-3H3/t19-,21-,22+,24+/m1/s1
SMILES: CC1=CC=C(C=C1)S[C@@H]2[C@H]([C@H]([C@H]3CO[C@@H]2O3)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)O
InChI: InChI=1S/C20H27NO7S/c1-9-2-4-11(5-3-9)29-19-17(25)14(13-8-27-20(19)28-13)21-12-6-10(7-22)15(23)18(26)16(12)24/h2-6,12-26H,7-8H2,1H3/t12-,13+,14-,15+,16-,17-,18-,19+,20+/m0/s1
SMILES: CCCC#C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C32H36O5/c1-2-3-7-20-28-30(34-22-25-14-8-4-9-15-25)32(36-24-27-18-12-6-13-19-27)31(29(21-33)37-28)35-23-26-16-10-5-11-17-26/h4-6,8-19,28-33H,2-3,21-24H2,1H3/t28-,29-,30+,31+,32-/m1/s1
SMILES: CC1=CC[C@]2([C@H](C1)C3=CC=CC=C3)[C@H](C4=CC=CC=C4C2=O)C5=CC=CC=C5
InChI: InChI=1S/C27H24O/c1-19-16-17-27(24(18-19)20-10-4-2-5-11-20)25(21-12-6-3-7-13-21)22-14-8-9-15-23(22)26(27)28/h2-16,24-25H,17-18H2,1H3/t24-,25+,27+/m1/s1
SMILES: C[C@@]12CCC3=C([C@]14C[C@@H]4CC2=C(F)F)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C20H20F2O/c1-19-7-6-15-14-4-3-13(23)8-11(14)2-5-16(15)20(19)10-12(20)9-17(19)18(21)22/h3-4,8,12,23H,2,5-7,9-10H2,1H3/t12-,19-,20+/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=C(C=C6)F)C(=O)OCCC=C
InChI: InChI=1S/C48H58FN3O9/c1-4-6-27-58-47(56)52(32-34-18-20-36(49)21-19-34)43-30-41(51-57-3)39-28-35(16-10-12-24-53)38(17-11-13-25-54)44-40-29-37(60-46(55)50-31-33-14-8-7-9-15-33)22-23-42(40)61-48(43,45(39)44)59-26-5-2/h4-5,7-9,14-15,18-23,28-29,35,38,43-45,53-54H,1-2,6,10-13,16-17,24-27,30-32H2,3H3,(H,50,55)/t35-,38+,43-,44+,45+,48+/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,24+,25-/m1/s1
SMILES: CC1=CC(=CC=C1)CO[C@H]2[C@H]3[C@@H](CO[C@]24COC(O4)(C)C)O[C@H](O3)[C@@H]5C[C@H]5C6=CC=CC=C6
InChI: InChI=1S/C27H32O6/c1-17-8-7-9-18(12-17)14-28-24-23-22(15-29-27(24)16-30-26(2,3)33-27)31-25(32-23)21-13-20(21)19-10-5-4-6-11-19/h4-12,20-25H,13-16H2,1-3H3/t20-,21+,22+,23+,24-,25+,27-/m0/s1
SMILES: CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-]
InChI: InChI=1S/C15H23N3O8S/c1-15(2,3)25-14(20)17-7-27-6-9(17)13(19)16-8-4-23-12-10(26-18(21)22)5-24-11(8)12/h8-12H,4-7H2,1-3H3,(H,16,19)/t8-,9+,10-,11+,12+/m0/s1
SMILES: CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4[N+]3=C(N2)N[C@]5([C@H]4C(=O)OC)CCC[C@H](O5)C.CC(=O)[O-]
InChI: InChI=1S/C23H35N3O4.C2H4O2/c1-4-17-9-5-6-12-22(30-17)14-16-10-11-18-19(20(27)28-3)23(13-7-8-15(2)29-23)25-21(24-22)26(16)18;1-2(3)4/h5,9,15-19H,4,6-8,10-14H2,1-3H3,(H,24,25);1H3,(H,3,4)/t15-,16+,17+,18-,19-,22+,23-;/m1./s1
SMILES: C=CCO[C@@H]1[C@H](O[C@H]2[C@@H]([C@H]1OCC3=CC=CC(=C3)COC[C@@H]4[C@@H](O2)[C@@H]([C@H]([C@H](O4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)CO
InChI: InChI=1S/C51H56O11/c1-2-26-54-44-42(28-52)60-51-49(58-32-38-20-11-5-12-21-38)46(44)56-34-41-25-15-24-40(27-41)29-53-35-43-45(62-51)47(55-30-36-16-7-3-8-17-36)48(57-31-37-18-9-4-10-19-37)50(61-43)59-33-39-22-13-6-14-23-39/h2-25,27,42-52H,1,26,28-35H2/t42-,43-,44-,45-,46+,47+,48-,49-,50+,51-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@@H](NC3)C4=CC=C(C=C4)CNC)C(=O)O)[C@@H](C)O.Cl.Cl
InChI: InChI=1S/C22H29N3O4S.2ClH/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)30-15-8-16(24-10-15)14-6-4-13(5-7-14)9-23-3;;/h4-7,11-12,15-18,23-24,26H,8-10H2,1-3H3,(H,28,29);2*1H/t11-,12-,15+,16-,17-,18-;;/m1../s1
SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=C(N3)C=CC(=C4)C5=CC(=CC=C5)F)(C6=C(C=C7C(=C6)[C@]89CCN1[C@H]8[C@@](C=CC1)([C@H]([C@@](C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI: InChI=1S/C52H61FN4O9/c1-8-48(61)26-31-27-51(46(59)64-6,42-35(16-20-56(28-31)29-48)36-23-33(14-15-39(36)54-42)32-12-10-13-34(53)22-32)38-24-37-40(25-41(38)63-5)55(4)44-50(37)18-21-57-19-11-17-49(9-2,43(50)57)45(66-30(3)58)52(44,62)47(60)65-7/h10-15,17,22-25,31,43-45,54,61-62H,8-9,16,18-21,26-29H2,1-7H3/t31-,43+,44?,45-,48+,49-,50-,51+,52+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](CC2=C(C1=O)[C@@H](C(=C(N2)C)C(=O)OCC)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C4OC
InChI: InChI=1S/C31H36N2O6/c1-7-38-30(35)25-18(3)32-23-17-22(21-11-9-10-12-24(21)37-6)27(31(36)39-8-2)29(34)28(23)26(25)19-13-15-20(16-14-19)33(4)5/h9-16,22,26-27,32H,7-8,17H2,1-6H3/t22-,26-,27-/m1/s1
SMILES: CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3CC[C@H](C[C@@H]3C2=O)C
InChI: InChI=1S/C20H25NO4/c1-3-4-11-25-20(24)14-6-8-15(9-7-14)21-18(22)16-10-5-13(2)12-17(16)19(21)23/h6-9,13,16-17H,3-5,10-12H2,1-2H3/t13-,16-,17+/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C/C=C(\CC=O)/C=O)CCCC2=C)C
InChI: InChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h9,13-14,16,18H,1,5-8,10-12H2,2-4H3/b17-9+/t16-,18+,19+,20+/m1/s1
SMILES: C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O
InChI: InChI=1S/C27H46O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19-21,24-26,28H,6-11,14-18H2,1-5H3/b22-12+,23-13+/t20-,21+,24-,25+,26-,27+/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC=C(C=C3)F)(C(=O)O)N
InChI: InChI=1S/C15H15F2NO5/c16-8-3-1-7(2-4-8)6-23-10-5-9-11(14(9,17)12(19)20)15(10,18)13(21)22/h1-4,9-11H,5-6,18H2,(H,19,20)(H,21,22)/t9-,10-,11+,14-,15+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C/C(=C\C/C(=C\[C@@H]3C2)/C(C)C)/COC
InChI: InChI=1S/C22H31NO3S/c1-16(2)19-8-7-18(15-26-4)11-20-13-23(14-21(20)12-19)27(24,25)22-9-5-17(3)6-10-22/h5-7,9-10,12,16,20-21H,8,11,13-15H2,1-4H3/b18-7+,19-12+/t20-,21+/m0/s1
SMILES: COCCCN1C2=CC=CC=C2C=C1CN(C3CC3)C(=O)[C@H]4CNC[C@@H]([C@@H]4C5=CC=CC(=C5)C6=CC=CC=C6)COC
InChI: InChI=1S/C36H43N3O3/c1-41-19-9-18-38-32(21-28-12-6-7-15-34(28)38)24-39(31-16-17-31)36(40)33-23-37-22-30(25-42-2)35(33)29-14-8-13-27(20-29)26-10-4-3-5-11-26/h3-8,10-15,20-21,30-31,33,35,37H,9,16-19,22-25H2,1-2H3/t30-,33+,35+/m1/s1
SMILES: C1=CC(=C(C=C1Cl)Cl)OCC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C14H15Cl2NO8/c15-5-1-2-7(6(16)3-5)24-4-8(18)17-13-11(21)9(19)10(20)12(25-13)14(22)23/h1-3,9-13,19-21H,4H2,(H,17,18)(H,22,23)/t9-,10-,11+,12-,13+/m0/s1
SMILES: CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)[O-])C
InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/p-1/t16-,17-,19-,20-/m1/s1
SMILES: C[C@@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@](O1)([C@@](C2)(C)O)C
InChI: InChI=1S/C18H25NO6/c1-16-8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-15(21)18(3,25-16)17(2,22)10-16/h4,12,14,22H,5-10H2,1-3H3/t12-,14-,16+,17+,18-/m1/s1
SMILES: CN(CC1=CC=CC=C1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC)OC)OC)OC)OC)OC
InChI: InChI=1S/C30H43N5O9/c1-34(13-18-11-9-8-10-12-18)27-21-28(32-16-31-27)35(17-33-21)29-25(40-6)23(38-4)20(43-29)15-42-30-26(41-7)24(39-5)22(37-3)19(44-30)14-36-2/h8-12,16-17,19-20,22-26,29-30H,13-15H2,1-7H3/t19-,20-,22-,23-,24+,25-,26-,29-,30-/m1/s1
SMILES: CCCN([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)OC5=CC6=CC=CC=C6C=C5)OCC=C)CCCCO)CCCCO)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C53H63N3O9/c1-6-28-55(49(59)27-20-36-18-22-40(23-19-36)56(60)61)48-35-46(54-65-52(3,4)5)44-33-39(16-10-12-29-57)43(17-11-13-30-58)50-45-34-42(63-41-24-21-37-14-8-9-15-38(37)32-41)25-26-47(45)64-53(48,51(44)50)62-31-7-2/h7-9,14-15,18-27,32-34,39,43,48,50-51,57-58H,2,6,10-13,16-17,28-31,35H2,1,3-5H3/t39-,43+,48-,50+,51+,53+/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC(=C(C=C8)O)OC)C(=O)N(C7=O)CCC9=CC=C(C=C9)O)C
InChI: InChI=1S/C43H39ClN4O7S/c1-21-28-18-24(44)8-14-34(28)56-38(21)31-20-35(46(3)45-31)48-40(52)30-19-29-26(37(43(30,2)42(48)54)23-7-13-32(50)33(17-23)55-4)11-12-27-36(29)41(53)47(39(27)51)16-15-22-5-9-25(49)10-6-22/h5-11,13-14,17-18,20,27,29-30,36-37,49-50H,12,15-16,19H2,1-4H3/t27-,29+,30-,36-,37-,43+/m0/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=N\NC(=O)COC3=C(C=CC(=C3)C)C(C)C
InChI: InChI=1S/C21H26N2O3/c1-13(2)17-7-5-14(3)9-20(17)25-12-21(24)23-22-11-16-6-8-19(26-16)18-10-15(18)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,24)/b22-11-/t15-,18+/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@@]4(CC[C@@H]5[C@@]4(CC[C@H]6[C@]57C=C[C@@]8([C@@]6(CCC(C8)O)C)C=C7C(=O)C9=CC=CC=C9)C)O
InChI: InChI=1S/C48H62N2O4/c1-31(32-12-8-6-9-13-32)49-42(53)50(29-34-16-17-35-26-37(34)43(35,2)3)30-47(54)23-20-40-45(47,5)22-19-39-44(4)21-18-36(51)27-46(44)24-25-48(39,40)38(28-46)41(52)33-14-10-7-11-15-33/h6-15,24-25,28,31,34-37,39-40,51,54H,16-23,26-27,29-30H2,1-5H3,(H,49,53)/t31-,34+,35+,36?,37+,39-,40-,44-,45+,46+,47-,48-/m1/s1
SMILES: CC12C[C@@]34CC([C@]1([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)C)OC)OC2
InChI: InChI=1S/C22H27NO4/c1-19-10-20-9-15(26-11-19)22(19,25-3)18-21(20)6-7-23(2)14(20)8-12-4-5-13(24)17(27-18)16(12)21/h4-5,14-15,18,24H,6-11H2,1-3H3/t14-,15?,18-,19?,20-,21+,22-/m1/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)C
InChI: InChI=1S/C18H20FN3O3/c1-3-4-7-22-15(23)13-9(2)21-18(14(13)16(22)24)11-8-10(19)5-6-12(11)20-17(18)25/h5-6,8-9,13-14,21H,3-4,7H2,1-2H3,(H,20,25)/t9-,13-,14+,18-/m1/s1
SMILES: COC(=O)[C@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(C[C@H]3OS(=O)(=O)C)NC6=CC=CC=C65)CC4
InChI: InChI=1S/C22H28N2O5S/c1-28-18(25)15-12-20-8-5-10-24-11-9-21(19(20)24)14-6-3-4-7-16(14)23-22(15,21)13-17(20)29-30(2,26)27/h3-4,6-7,15,17,19,23H,5,8-13H2,1-2H3/t15-,17-,19+,20+,21-,22-/m1/s1
SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1[C@@H]([C@H]2[C@H]([C@H]3CO[C@@H]([C@@H]2OCC4=CC=CC=C4)O3)O)O)O
InChI: InChI=1S/C23H33NO8/c1-23(2,3)32-22(28)24-10-14(25)9-15(24)18(26)17-19(27)16-12-30-21(31-16)20(17)29-11-13-7-5-4-6-8-13/h4-8,14-21,25-27H,9-12H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-,21-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=C(C=C2)N3CCCC3=O
InChI: InChI=1S/C20H26N2O4/c1-14-5-2-3-6-17(14)21-18(23)13-26-20(25)15-8-10-16(11-9-15)22-12-4-7-19(22)24/h8-11,14,17H,2-7,12-13H2,1H3,(H,21,23)/t14-,17-/m0/s1
SMILES: CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2.CS(=O)(=O)O
InChI: InChI=1S/C17H23NO2.CH4O3S/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;1-5(2,3)4/h5-8,10-12,15H,4,9,13H2,1-3H3;1H3,(H,2,3,4)/t15-,17+;/m1./s1
SMILES: CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C=C2)NC(=O)OC(C)(C)C)[C@H]([C@H]1O)C3=CC=CC=C3)CC
InChI: InChI=1S/C27H37NO5S/c1-6-8-16-27(7-2)18-34(31,32)22-15-14-20(28-25(30)33-26(3,4)5)17-21(22)23(24(27)29)19-12-10-9-11-13-19/h9-15,17,23-24,29H,6-8,16,18H2,1-5H3,(H,28,30)/t23-,24-,27-/m1/s1
SMILES: C[C@H]1CC[C@H](C[C@H]1C)OC(=O)C2=C(NC(=O)N[C@H]2C3=CC=C(C=C3)Br)C
InChI: InChI=1S/C20H25BrN2O3/c1-11-4-9-16(10-12(11)2)26-19(24)17-13(3)22-20(25)23-18(17)14-5-7-15(21)8-6-14/h5-8,11-12,16,18H,4,9-10H2,1-3H3,(H2,22,23,25)/t11-,12+,16+,18-/m0/s1
SMILES: COC1=CC2=C(C=C1)C=C(O2)CNC3=NC4=CC=CC=C4N3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C22H23N3O6/c1-29-13-7-6-12-8-14(30-17(12)9-13)10-23-22-24-15-4-2-3-5-16(15)25(22)21-20(28)19(27)18(11-26)31-21/h2-9,18-21,26-28H,10-11H2,1H3,(H,23,24)/t18-,19-,20-,21-/m1/s1
SMILES: C1[C@@H]2[C@H](C3=C(C1Br)C=CC4=C3C=CC5=CC=CC=C54)OC(=O)O2
InChI: InChI=1S/C19H13BrO3/c20-15-9-16-18(23-19(21)22-16)17-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17/h1-8,15-16,18H,9H2/t15?,16-,18-/m1/s1
SMILES: C1CCC(CC1)N=C2[C@@H]3[C@@](N3C4CCCCC4)(C5=CC=CC=C52)C6=CC=CC=C6
InChI: InChI=1S/C27H32N2/c1-4-12-20(13-5-1)27-24-19-11-10-18-23(24)25(28-21-14-6-2-7-15-21)26(27)29(27)22-16-8-3-9-17-22/h1,4-5,10-13,18-19,21-22,26H,2-3,6-9,14-17H2/t26-,27+,29?/m1/s1
SMILES: C[C@H]1C(=O)N(C[C@H]2N1C(=O)[C@H]3C[C@@]24[C@H](N3C(=O)OC)N(C5=CC=CC=C45)C=O)CC6=CC=CC=C6
InChI: InChI=1S/C26H26N4O5/c1-16-22(32)27(13-17-8-4-3-5-9-17)14-21-26-12-20(23(33)29(16)21)30(25(34)35-2)24(26)28(15-31)19-11-7-6-10-18(19)26/h3-11,15-16,20-21,24H,12-14H2,1-2H3/t16-,20+,21+,24-,26-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=CC=C8
InChI: InChI=1S/C40H33ClFN3O6/c41-25-10-8-24(9-11-25)40-33(37(48)45(39(40)50)43-27-14-12-26(42)13-15-27)22-32-30(35(40)23-6-16-29(17-7-23)51-21-20-46)18-19-31-34(32)38(49)44(36(31)47)28-4-2-1-3-5-28/h1-18,31-35,43,46H,19-22H2/t31-,32+,33-,34-,35-,40+/m0/s1
SMILES: CCC[C@H]1CC2(CCN1[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)SCCS2
InChI: InChI=1S/C36H61NO9S2/c1-14-15-22-20-36(47-18-19-48-36)16-17-37(22)27-26(46-31(41)35(11,12)13)25(45-30(40)34(8,9)10)24(44-29(39)33(5,6)7)23(43-27)21-42-28(38)32(2,3)4/h22-27H,14-21H2,1-13H3/t22-,23+,24-,25-,26+,27+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(O2)CC3=CC=C(C=C3)OC
InChI: InChI=1S/C19H25N3O3S/c1-13-5-3-4-6-16(13)20-17(23)12-26-19-22-21-18(25-19)11-14-7-9-15(24-2)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,20,23)/t13-,16+/m0/s1
SMILES: C[C@H]1[C@@H](C[C@@H]2[C@H]1CC3=C(C(=O)O[C@H]3C[C@@]2(C)OC(=O)C)C)O
InChI: InChI=1S/C17H24O5/c1-8-11-5-12-9(2)16(20)21-15(12)7-17(4,22-10(3)18)13(11)6-14(8)19/h8,11,13-15,19H,5-7H2,1-4H3/t8-,11+,13-,14-,15+,17-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(O4)CO)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC(=CC=C7)[N+](=O)[O-]
InChI: InChI=1S/C31H22Cl2FN3O8/c32-30-13-22-20(9-10-21-24(22)27(40)35(26(21)39)17-2-1-3-18(12-17)37(43)44)25(23-11-8-19(14-38)45-23)31(30,33)29(42)36(28(30)41)16-6-4-15(34)5-7-16/h1-9,11-12,21-22,24-25,38H,10,13-14H2/t21-,22+,24-,25+,30+,31-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[C@]23[C@H](O2)[C@H](O[C@H]3C4=CC=CC=C4)CO
InChI: InChI=1S/C18H18O5S/c1-12-7-9-14(10-8-12)24(20,21)18-16(13-5-3-2-4-6-13)22-15(11-19)17(18)23-18/h2-10,15-17,19H,11H2,1H3/t15-,16+,17-,18-/m1/s1
SMILES: CC(=O)C[C@@H]1C[C@H]2[C@H]([C@H]3N1CCC4=C3NC5=CC=CC=C45)[C@@H](C67CC/C=C\CCCCN6CC28[C@H]7N9C8CCCCCCC9)O
InChI: InChI=1S/C39H54N4O2/c1-26(44)23-27-24-30-33(35-34-29(18-22-42(27)35)28-15-10-11-16-31(28)40-34)36(45)39-19-12-6-2-3-7-13-20-41(39)25-38(30)32-17-9-5-4-8-14-21-43(32)37(38)39/h2,6,10-11,15-16,27,30,32-33,35-37,40,45H,3-5,7-9,12-14,17-25H2,1H3/b6-2-/t27-,30+,32?,33-,35-,36+,37-,38?,39?/m1/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
InChI: InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22+,23-,27-,28+,29+,30+/m0/s1
SMILES: C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI: InChI=1S/2C15H14O6/c2*16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h2*1-5,13,15-20H,6H2/t2*13-,15+/m10/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)C(=CC(=O)[C@]4([C@H]3C5=C(C=C(C=C5)OC)O)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C37H33NO6/c1-3-38-35(42)26-17-16-24-28(32(26)36(38)43)19-29-34(41)27(21-10-6-4-7-11-21)20-31(40)37(29,22-12-8-5-9-13-22)33(24)25-15-14-23(44-2)18-30(25)39/h4-16,18,20,26,28-29,32-33,39H,3,17,19H2,1-2H3/t26-,28+,29-,32-,33+,37-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)C3=C(N(C(=C3)C)CC(F)(F)F)C
InChI: InChI=1S/C19H24F3N3O3/c1-11-6-4-5-7-18(11)16(27)24(17(28)23-18)9-15(26)14-8-12(2)25(13(14)3)10-19(20,21)22/h8,11H,4-7,9-10H2,1-3H3,(H,23,28)/t11-,18+/m1/s1
SMILES: CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O.Cl
InChI: InChI=1S/C17H21NO3.ClH/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;1H/t12-,14-,17-;/m0./s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NC=NC3=C2C4=C(S3)CCCC4
InChI: InChI=1S/C19H25N3OS2/c1-12-6-2-4-8-14(12)22-16(23)10-24-18-17-13-7-3-5-9-15(13)25-19(17)21-11-20-18/h11-12,14H,2-10H2,1H3,(H,22,23)/t12-,14+/m0/s1
SMILES: C[C@]1([C@](N(C(=O)O1)CCC2=CC=CC=C2)(C)O)CCC3=CC=CC=C3
InChI: InChI=1S/C21H25NO3/c1-20(15-13-17-9-5-3-6-10-17)21(2,24)22(19(23)25-20)16-14-18-11-7-4-8-12-18/h3-12,24H,13-16H2,1-2H3/t20-,21+/m1/s1
SMILES: COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CN4CC[C@H]([C@@H](C4)NS(=O)(=O)C)N
InChI: InChI=1S/C20H27N7O3S/c1-30-16-5-3-4-15(10-16)24-20-19-14(6-9-27(19)23-13-22-20)11-26-8-7-17(21)18(12-26)25-31(2,28)29/h3-6,9-10,13,17-18,25H,7-8,11-12,21H2,1-2H3,(H,22,23,24)/t17-,18-/m1/s1
SMILES: CCC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
InChI: InChI=1S/C22H28O5/c1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(24)18(12-23)27-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
SMILES: CCCCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C17H21ClN2O3/c1-3-4-5-10-23-16(21)14-11(2)19-17(22)20-15(14)12-6-8-13(18)9-7-12/h6-9,14-15H,2-5,10H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](N[C@H]3C4=CC=CC=C4O)C(=O)O
InChI: InChI=1S/C20H18N2O6/c1-28-11-8-6-10(7-9-11)22-18(24)14-15(19(22)25)17(20(26)27)21-16(14)12-4-2-3-5-13(12)23/h2-9,14-17,21,23H,1H3,(H,26,27)/t14-,15-,16+,17+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=C(C=C6)C=COCCO)OC(O5)(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C50H55N3O12/c1-48(2,3)62-40(56)22-21-38(31-55)52-45(57)35-12-10-11-34(27-35)29-51-47(59)49-28-39-41-42(64-50(63-41,36-13-6-4-7-14-36)37-15-8-5-9-16-37)44(49)65-53(43(49)46(58)61-39)30-33-19-17-32(18-20-33)23-25-60-26-24-54/h4-20,23,25,27,38-39,41-44,54-55H,21-22,24,26,28-31H2,1-3H3,(H,51,59)(H,52,57)/t38-,39+,41-,42-,43-,44+,49-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N(CC2=CC=C(C=C2)OC(F)(F)F)C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CCC(C7)O)C)C=C6C(=O)CC8=C(C=CC=C8Cl)F)C)O
InChI: InChI=1S/C47H51ClF4N2O5/c1-29(31-8-5-4-6-9-31)53-41(57)54(27-30-12-14-33(15-13-30)59-47(50,51)52)28-45(58)21-18-40-43(45,3)20-17-39-42(2)19-16-32(55)25-44(42)22-23-46(39,40)35(26-44)38(56)24-34-36(48)10-7-11-37(34)49/h4-15,22-23,26,29,32,39-40,55,58H,16-21,24-25,27-28H2,1-3H3,(H,53,57)/t29-,32?,39-,40-,42-,43+,44+,45-,46-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H]([C@@H](CC1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C19H18O3/c1-22-19(21)18-16(20)12-15(13-8-4-2-5-9-13)17(18)14-10-6-3-7-11-14/h2-11,15,17-18H,12H2,1H3/t15-,17+,18+/m0/s1
SMILES: COC1=CC=CC=C1N2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)CCCC(=O)O
InChI: InChI=1S/C17H20N2O6S2/c1-25-13-6-3-2-5-11(13)19-12-9-27(23,24)10-14(12)26-17(19)18-15(20)7-4-8-16(21)22/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,21,22)/t12-,14+/m0/s1
SMILES: CCOP(=S)(C[C@H]1CN[C@@H](C[C@@H]1CCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)OCC
InChI: InChI=1S/C48H60NO4PSSi/c1-6-51-54(55,52-7-2)38-40-36-49-44(37-53-56(47(3,4)5,45-29-19-11-20-30-45)46-31-21-12-22-32-46)35-39(40)33-34-50-48(41-23-13-8-14-24-41,42-25-15-9-16-26-42)43-27-17-10-18-28-43/h8-32,39-40,44,49H,6-7,33-38H2,1-5H3/t39-,40+,44-/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C(=CC=C5)OC)O)Cl)C6=C(C(=C(C(=C6F)F)F)F)F)Cl
InChI: InChI=1S/C30H23Cl2F5N2O6/c1-3-9-38-25(41)12-8-7-11-14(16(12)26(38)42)10-29(31)27(43)39(23-21(36)19(34)18(33)20(35)22(23)37)28(44)30(29,32)17(11)13-5-4-6-15(45-2)24(13)40/h4-7,12,14,16-17,40H,3,8-10H2,1-2H3/t12-,14+,16-,17+,29+,30-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)NC3=C(C=C(C=C3C)C)C
InChI: InChI=1S/C24H34N2O4/c1-14-9-16(3)23(17(4)10-14)25-21(27)13-30-24(29)19-11-22(28)26(12-19)20-8-6-7-15(2)18(20)5/h9-10,15,18-20H,6-8,11-13H2,1-5H3,(H,25,27)/t15-,18-,19+,20-/m0/s1
SMILES: CC[C@]12CCC[C@@H]3[C@H]1C4=C(C[C@H]3C(=O)NN)C5=C(N4C(=O)C2)C=CC=C5O
InChI: InChI=1S/C21H25N3O3/c1-2-21-8-4-5-11-12(20(27)23-22)9-13-17-14(6-3-7-15(17)25)24(16(26)10-21)19(13)18(11)21/h3,6-7,11-12,18,25H,2,4-5,8-10,22H2,1H3,(H,23,27)/t11-,12+,18-,21+/m0/s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2C)OCC(=O)N3CC[C@@]4(CCCC[C@H]4C3)O
InChI: InChI=1S/C22H27NO5/c1-14-11-20(25)28-21-15(2)18(7-6-17(14)21)27-13-19(24)23-10-9-22(26)8-4-3-5-16(22)12-23/h6-7,11,16,26H,3-5,8-10,12-13H2,1-2H3/t16-,22+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]3C[C@H](CN3C2(C)C)C(C)C
InChI: InChI=1S/C17H31NO/c1-11(2)13-9-16-18(10-13)17(4,5)14-7-6-12(3)8-15(14)19-16/h11-16H,6-10H2,1-5H3/t12-,13-,14-,15-,16+/m1/s1
SMILES: CC1=CC(=C(C=C1)OC)NC(=O)C[NH+]2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C19H28N2O2/c1-14-9-10-18(23-2)16(12-14)20-19(22)13-21-11-5-7-15-6-3-4-8-17(15)21/h9-10,12,15,17H,3-8,11,13H2,1-2H3,(H,20,22)/p+1/t15-,17+/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C)C(C)C
InChI: InChI=1S/C18H25NO4/c1-11(2)15-7-5-12(3)9-17(15)23-18(20)14-6-8-16(19(21)22)13(4)10-14/h6,8,10-12,15,17H,5,7,9H2,1-4H3/t12-,15-,17-/m1/s1
SMILES: CC[C@H](CC[C@H]1[C@H]([C@H]([C@H]([C@]2(O1)CC[C@@H]([C@@H](O2)C[C@@H](C)O)C)C)O)C)/C=C/I
InChI: InChI=1S/C22H39IO4/c1-6-18(10-12-23)7-8-19-16(4)21(25)17(5)22(26-19)11-9-14(2)20(27-22)13-15(3)24/h10,12,14-21,24-25H,6-9,11,13H2,1-5H3/b12-10+/t14-,15+,16+,17+,18+,19-,20-,21+,22-/m0/s1
SMILES: C(C(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)O)OC(=O)O
InChI: InChI=1S/C11H19O15P/c12-4-5(13)7(15)9(8(16)6(4)14)26-27(21,22)24-2-3(25-11(19)20)1-23-10(17)18/h3-9,12-16H,1-2H2,(H,17,18)(H,19,20)(H,21,22)/t3?,4?,5-,6+,7-,8-,9?/m1/s1
SMILES: CCCOC1=C(C=C(C=C1)/C=N\OCC(=O)N[C@H]2CCCC[C@H]2C)OC
InChI: InChI=1S/C20H30N2O4/c1-4-11-25-18-10-9-16(12-19(18)24-3)13-21-26-14-20(23)22-17-8-6-5-7-15(17)2/h9-10,12-13,15,17H,4-8,11,14H2,1-3H3,(H,22,23)/b21-13-/t15-,17+/m1/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CC5=CC=CC=C5)C(=O)N(C4=O)C(C)(C)C
InChI: InChI=1S/C25H27N3O3/c1-14-10-11-17-16(12-14)25(23(31)26-17)20-19(21(29)28(22(20)30)24(2,3)4)18(27-25)13-15-8-6-5-7-9-15/h5-12,18-20,27H,13H2,1-4H3,(H,26,31)/p+1/t18-,19+,20-,25-/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3CC=C([C@@H]([C@@]3(C2=O)C4=CC=CC=C4)C5=CC(=C(C(=C5Br)Br)O)OC)C=C
InChI: InChI=1S/C30H26Br2N2O4/c1-4-18-12-15-22-28(36)34(33-20-13-10-17(2)11-14-20)29(37)30(22,19-8-6-5-7-9-19)24(18)21-16-23(38-3)27(35)26(32)25(21)31/h4-14,16,22,24,33,35H,1,15H2,2-3H3/t22-,24+,30+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)O)OC)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C40H39ClFN3O6/c1-40-29(37(48)45(39(40)50)25-9-12-31(42)30(41)19-25)20-28-26(35(40)23-8-13-32(46)33(18-23)51-2)10-11-27-34(28)38(49)44(36(27)47)24-14-16-43(17-15-24)21-22-6-4-3-5-7-22/h3-10,12-13,18-19,24,27-29,34-35,46H,11,14-17,20-21H2,1-2H3/t27-,28+,29-,34-,35-,40+/m0/s1