EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C2C(=C1)C=C[C@H]3N2[C@@H]([C@@H]([C@@]34C5=CC=CC=C5NC4=O)C(=O)C6=CC=CC=N6)C(=O)C7=CC=CC=C7F
InChI: InChI=1S/C32H22FN3O3/c33-22-12-4-2-10-20(22)29(37)28-27(30(38)24-14-7-8-18-34-24)32(21-11-3-5-13-23(21)35-31(32)39)26-17-16-19-9-1-6-15-25(19)36(26)28/h1-18,26-28H,(H,35,39)/t26-,27-,28+,32-/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)NC(=O)[C@@H]2[C@H](C2=C)C(=O)NC3=CC=C(C=C3)C(C)(C)C
InChI: InChI=1S/C26H32N2O2/c1-16-21(23(29)27-19-12-8-17(9-13-19)25(2,3)4)22(16)24(30)28-20-14-10-18(11-15-20)26(5,6)7/h8-15,21-22H,1H2,2-7H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1
SMILES: C[C@H]1[C@@H]2C[C@H](O[C@](O1)(O2)C)C(C)(C)SC3=CC=CC=C3
InChI: InChI=1S/C16H22O3S/c1-11-13-10-14(19-16(4,17-11)18-13)15(2,3)20-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t11-,13-,14-,16+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C/C(=C(\C(F)(F)F)/OC(=O)C)/C4=O)C)C
InChI: InChI=1S/C25H31F3O5/c1-13(29)32-16-7-9-23(3)15(11-16)5-6-17-19(23)8-10-24(4)20(17)12-18(21(24)31)22(25(26,27)28)33-14(2)30/h5,16-17,19-20H,6-12H2,1-4H3/b22-18-/t16-,17+,19+,20-,23-,24-/m0/s1
SMILES: C[C@]12CCC3(C=C1CC[C@@H]4C2=CC[C@]\5([C@H]4CC/C5=C(/CO)\Cl)C)SCCS3
InChI: InChI=1S/C23H31ClOS2/c1-21-9-10-23(26-11-12-27-23)13-15(21)3-4-16-17-5-6-19(20(24)14-25)22(17,2)8-7-18(16)21/h7,13,16-17,25H,3-6,8-12,14H2,1-2H3/b20-19+/t16-,17-,21-,22-/m0/s1
SMILES: C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C3=C(N=CN=C32)N)SC)O)O
InChI: InChI=1S/C12H16N4O3S/c1-5-8(17)9(18)12(19-5)16-3-6(20-2)7-10(13)14-4-15-11(7)16/h3-5,8-9,12,17-18H,1-2H3,(H2,13,14,15)/t5-,8-,9-,12-/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@H]\1[C@H]([C@H]2[C@H](C2(C)C)[C@H]([C@H](C(=O)[C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C1\C)OC(=O)C)C)C)OC(=O)C)O
InChI: InChI=1S/C29H40O9/c1-10-13(2)26(34)37-22-14(3)11-29-25(36-18(7)31)15(4)12-28(29,38-29)24(33)16(5)23(35-17(6)30)20-19(21(22)32)27(20,8)9/h10-11,15-16,19-23,25,32H,12H2,1-9H3/b13-10-,14-11+/t15-,16+,19+,20-,21-,22+,23-,25-,28-,29-/m0/s1
SMILES: CC1=CC[C@H]([C@H](C1)C2=CC=CC=C2)C(=O)NN3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C22H20N2O3/c1-14-11-12-16(19(13-14)15-7-3-2-4-8-15)20(25)23-24-21(26)17-9-5-6-10-18(17)22(24)27/h2-11,16,19H,12-13H2,1H3,(H,23,25)/t16-,19-/m1/s1
SMILES: C[C@@H]1[C@]23[C@H]([C@](CC[C@]2(CCC14OCCO4)C)([C@@](O3)(C)CO)Br)O
InChI: InChI=1S/C17H27BrO5/c1-11-16(21-8-9-22-16)7-5-13(2)4-6-15(18)12(20)17(11,13)23-14(15,3)10-19/h11-12,19-20H,4-10H2,1-3H3/t11-,12-,13-,14+,15+,17-/m0/s1
SMILES: C1C[C@H](N(C1)C(=O)[C@H]([C@@H]2C[C@@H]2C(=O)NC3=CC=C(C=C3)F)N)C#N
InChI: InChI=1S/C17H19FN4O2/c18-10-3-5-11(6-4-10)21-16(23)14-8-13(14)15(20)17(24)22-7-1-2-12(22)9-19/h3-6,12-15H,1-2,7-8,20H2,(H,21,23)/t12-,13+,14-,15-/m0/s1
SMILES: C1CCCN(CCC1)C(=O)[C@H]2[C@@H]3C(=O)O[C@H]([C@H](N3[C@H]([C@@]24C5=C(C=CC(=C5)C#CC6=CCCCC6)N(C4=O)C(=O)OCC7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8OCCO)C9=CC=CC=C9)C1=CC=CC=C1
InChI: InChI=1S/C58H56N4O10/c63-35-36-70-48-24-14-13-23-45(48)53-58(46-37-40(26-25-39-17-7-4-8-18-39)29-32-47(46)60(56(58)66)57(67)71-38-41-27-30-44(31-28-41)62(68)69)49(54(64)59-33-15-2-1-3-16-34-59)51-55(65)72-52(43-21-11-6-12-22-43)50(61(51)53)42-19-9-5-10-20-42/h5-6,9-14,17,19-24,27-32,37,49-53,63H,1-4,7-8,15-16,18,33-36,38H2/t49-,50-,51-,52+,53+,58-/m1/s1
SMILES: CC(=O)CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@H](O[C@H]1O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OCC6=CC=CC=C6)CO)COC(=O)C)OC(O2)(C)C
InChI: InChI=1S/C43H48O16/c1-25(45)20-21-32(47)54-38-36-34(58-43(3,4)59-36)31(24-50-26(2)46)53-42(38)57-33-30(22-44)52-41(51-23-27-14-8-5-9-15-27)37(56-40(49)29-18-12-7-13-19-29)35(33)55-39(48)28-16-10-6-11-17-28/h5-19,30-31,33-38,41-42,44H,20-24H2,1-4H3/t30-,31-,33-,34+,35+,36+,37-,38-,41-,42+/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=CS3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C27H29NO6S/c1-5-33-26(30)21-15(3)28-19-14-18(16-9-11-17(32-4)12-10-16)22(27(31)34-6-2)25(29)23(19)24(21)20-8-7-13-35-20/h7-13,18,22,24,28H,5-6,14H2,1-4H3/t18-,22-,24+/m1/s1
SMILES: CC(C=C)[C@@]1(CS[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)CC5=CC=CC=C5)O
InChI: InChI=1S/C32H32N2O5S/c1-3-21(2)32(38)20-40-30-26(33-25(35)19-22-13-7-4-8-14-22)29(36)34(30)28(32)31(37)39-27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-18,21,26-28,30,38H,1,19-20H2,2H3,(H,33,35)/t21?,26-,28+,30-,32-/m1/s1
SMILES: C1=NC2=C(N1)C(=NC=N2)N[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C(CO)O)NC(=O)CN)O)O
InChI: InChI=1S/C14H21N7O6/c15-1-6(24)20-7-9(25)10(26)14(27-11(7)5(23)2-22)21-13-8-12(17-3-16-8)18-4-19-13/h3-5,7,9-11,14,22-23,25-26H,1-2,15H2,(H,20,24)(H2,16,17,18,19,21)/t5?,7-,9-,10-,11+,14+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C/C(=C\[C]4[CH][CH][CH][CH]4)/C2O)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C24H27O2/c1-24-11-10-20-19-9-7-18(25)13-16(19)6-8-21(20)22(24)14-17(23(24)26)12-15-4-2-3-5-15/h2-5,7,9,12-13,20-23,25-26H,6,8,10-11,14H2,1H3/t20-,21-,22+,23?,24+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[C@H]2[C@@H](OC=N2)CCCC(=O)OC
InChI: InChI=1S/C15H19NO5S/c1-11-6-8-12(9-7-11)22(18,19)15-13(21-10-16-15)4-3-5-14(17)20-2/h6-10,13,15H,3-5H2,1-2H3/t13-,15-/m0/s1
SMILES: CC1=CC2=C(C(=C1)Cl)NC(=O)[C@@]23[C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)C6=C(C=CC(=C6)Cl)OC
InChI: InChI=1S/C24H21Cl2N3O4/c1-11-8-13-20(14(26)9-11)27-23(32)24(13)19-18(15-4-3-7-28(15)24)21(30)29(22(19)31)16-10-12(25)5-6-17(16)33-2/h5-6,8-10,15,18-19H,3-4,7H2,1-2H3,(H,27,32)/t15-,18+,19-,24-/m0/s1
SMILES: CC(=C1SCCCS1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C
InChI: InChI=1S/C27H40O2S2/c1-17(25-30-14-5-15-31-25)22-8-9-23-21-7-6-19-16-20(29-18(2)28)10-12-26(19,3)24(21)11-13-27(22,23)4/h6,20-24H,5,7-16H2,1-4H3/t20-,21-,22+,23-,24-,26-,27+/m0/s1
SMILES: CC(=O)NC1=CC(=CC=C1)NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C20H21N3O6/c1-12(24)21-13-5-4-6-14(9-13)22-17(25)11-29-18(26)10-23-19(27)15-7-2-3-8-16(15)20(23)28/h2-6,9,15-16H,7-8,10-11H2,1H3,(H,21,24)(H,22,25)/t15-,16-/m1/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)(O[Si](O1)(C(C)C)C(C)C)C#C)C(C)C
InChI: InChI=1S/C23H38N2O7Si2/c1-10-23-18(30-21(20(23)27)25-12-11-19(26)24-22(25)28)13-29-33(14(2)3,15(4)5)32-34(31-23,16(6)7)17(8)9/h1,11-12,14-18,20-21,27H,13H2,2-9H3,(H,24,26,28)/t18-,20+,21-,23-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@H]2C4=CC(=O)OC4)O)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
InChI: InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20+,21-,22-,23-/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)OC5=CC(=C(C=C5)OC)C=O)CCCCO)CCCCO)OCC=C)N(C)S(=O)(=O)C6=CC=CC7=C6N=CC=C7
InChI: InChI=1S/C49H59N3O10S/c1-7-26-59-49-44(52(5)63(56,57)43-18-12-15-32-16-13-23-50-47(32)43)30-40(51-62-48(2,3)4)38-28-33(14-8-10-24-53)37(17-9-11-25-54)45(46(38)49)39-29-36(20-22-42(39)61-49)60-35-19-21-41(58-6)34(27-35)31-55/h7,12-13,15-16,18-23,27-29,31,33,37,44-46,53-54H,1,8-11,14,17,24-26,30H2,2-6H3/t33-,37+,44-,45+,46+,49+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
InChI: InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
SMILES: CN(C)CCN1C2=CC=CC=C2S[C@@H]([C@@H](C1=O)OC(=O)C3=CC=CC=C3[N+](=O)[O-])C4=CC=C(C=C4)OC
InChI: InChI=1S/C27H27N3O6S/c1-28(2)16-17-29-22-10-6-7-11-23(22)37-25(18-12-14-19(35-3)15-13-18)24(26(29)31)36-27(32)20-8-4-5-9-21(20)30(33)34/h4-15,24-25H,16-17H2,1-3H3/t24-,25+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)CCC4=CC(=CC[C@]34CN(COCCOC)C(=O)C(F)(F)F)O[Si](C)(C)C
InChI: InChI=1S/C31H50F3NO5Si2/c1-29-15-14-26-24(25(29)11-12-27(29)40-42(6,7)8)10-9-22-19-23(39-41(3,4)5)13-16-30(22,26)20-35(21-38-18-17-37-2)28(36)31(32,33)34/h12-13,19,24-26H,9-11,14-18,20-21H2,1-8H3/t24-,25-,26-,29-,30+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NCCC3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C23H31N3O4/c1-15(2)18-10-8-17(9-11-18)12-13-24-20(27)14-25-21(28)22(29)26(23(25)30)19-7-5-4-6-16(19)3/h8-11,15-16,19H,4-7,12-14H2,1-3H3,(H,24,27)/t16-,19-/m0/s1
SMILES: CN(C)C(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)NC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)SC1)C(=O)OC(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C49H44N6O7S2/c1-54(2)48(59)61-29-34-30-63-45-40(44(57)55(45)41(34)46(58)62-42(32-19-9-4-10-20-32)33-21-11-5-12-22-33)51-43(56)39(53-60-3)38-31-64-47(50-38)52-49(35-23-13-6-14-24-35,36-25-15-7-16-26-36)37-27-17-8-18-28-37/h4-28,31,40,42,45H,29-30H2,1-3H3,(H,50,52)(H,51,56)/b53-39-/t40-,45-/m1/s1
SMILES: CN(C)CCCN(C)C(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC(=O)OCC6=CC=CC=C6)OC
InChI: InChI=1S/C36H40N2O11/c1-37(2)12-9-13-38(3)35(40)48-32-24-17-27-26(46-20-47-27)16-23(24)30(31-25(32)19-44-34(31)39)22-14-28(42-4)33(29(15-22)43-5)49-36(41)45-18-21-10-7-6-8-11-21/h6-8,10-11,14-17,25,30-32H,9,12-13,18-20H2,1-5H3/t25-,30+,31-,32+/m0/s1
SMILES: CCCCCCCCCCC(C(=O)NC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N
InChI: InChI=1S/C22H36N4O8/c1-2-3-4-5-6-7-8-9-10-13(23)19(30)25-15(21(31)32)18-16(28)17(29)20(34-18)26-12-11-14(27)24-22(26)33/h11-13,15-18,20,28-29H,2-10,23H2,1H3,(H,25,30)(H,31,32)(H,24,27,33)/t13?,15?,16-,17+,18+,20+/m0/s1
SMILES: CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=C3C=C(C=C4)S(=O)(=O)NCC5=CC=CC=C5)O)Cl
InChI: InChI=1S/C26H27ClN2O3S/c1-29-12-11-19-13-23(27)25(30)15-22(19)26-21-14-20(9-7-18(21)8-10-24(26)29)33(31,32)28-16-17-5-3-2-4-6-17/h2-7,9,13-15,24,26,28,30H,8,10-12,16H2,1H3/t24-,26+/m0/s1
SMILES: CC(=C/C=C/[C@]1(CCC[C@]2([C@H]1CC3=C(O2)C=CC(=C3)O)C)C)C
InChI: InChI=1S/C21H28O2/c1-15(2)7-5-10-20(3)11-6-12-21(4)19(20)14-16-13-17(22)8-9-18(16)23-21/h5,7-10,13,19,22H,6,11-12,14H2,1-4H3/b10-5+/t19-,20-,21-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI: InChI=1S/C32H38O15/c1-12(2)4-9-16-17(35)10-18(36)20-23(39)29(27(45-28(16)20)14-5-7-15(34)8-6-14)46-32-30(25(41)21(37)13(3)43-32)47-31-26(42)24(40)22(38)19(11-33)44-31/h4-8,10,13,19,21-22,24-26,30-38,40-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24-,25+,26+,30+,31-,32-/m0/s1
SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CN3CC[C@H]4CCCC[C@@H]4C3)C
InChI: InChI=1S/C23H35N3O/c1-18-6-5-9-22(19(18)2)25-12-14-26(15-13-25)23(27)17-24-11-10-20-7-3-4-8-21(20)16-24/h5-6,9,20-21H,3-4,7-8,10-17H2,1-2H3/t20-,21-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H](CC2=O)CCC=C)C
InChI: InChI=1S/C22H38O/c1-6-7-11-18-14-21(23)20-13-12-19(22(20,5)15-18)17(4)10-8-9-16(2)3/h6,16-20H,1,7-15H2,2-5H3/t17-,18+,19-,20+,22-/m1/s1
SMILES: C1=CSC(=C1)CC(=O)N[C@H]2[C@@H]3N(C2=O)C(C(=CS3=O)COC(=O)C4=C5N=NN(C(=O)N5C=N4)CCCl)C(=O)O
InChI: InChI=1S/C21H18ClN7O8S2/c22-3-4-28-21(35)27-9-23-13(16(27)25-26-28)20(34)37-7-10-8-39(36)18-14(17(31)29(18)15(10)19(32)33)24-12(30)6-11-2-1-5-38-11/h1-2,5,8-9,14-15,18H,3-4,6-7H2,(H,24,30)(H,32,33)/t14-,15?,18-,39?/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=CC=C(C=C3)C#N
InChI: InChI=1S/C17H19N3O2/c1-12-4-2-3-9-17(12)15(21)20(16(22)19-17)11-14-7-5-13(10-18)6-8-14/h5-8,12H,2-4,9,11H2,1H3,(H,19,22)/t12-,17+/m1/s1
SMILES: C[C@@H]1[C@H](C2([C@H](CC1=O)C3=CC=C(C=C3)C)C(=NOC2=O)N)C4=CC=CC=C4
InChI: InChI=1S/C22H22N2O3/c1-13-8-10-15(11-9-13)17-12-18(25)14(2)19(16-6-4-3-5-7-16)22(17)20(23)24-27-21(22)26/h3-11,14,17,19H,12H2,1-2H3,(H2,23,24)/t14-,17+,19-,22?/m0/s1
SMILES: CCOP(=O)([C@@]12[C@@H]([C@@H]1C(=O)C3=CC=CC=C3)C4=CC=CC=C4OC2=O)OCC
InChI: InChI=1S/C21H21O6P/c1-3-25-28(24,26-4-2)21-17(15-12-8-9-13-16(15)27-20(21)23)18(21)19(22)14-10-6-5-7-11-14/h5-13,17-18H,3-4H2,1-2H3/t17-,18-,21+/m1/s1
SMILES: C[C@H]1[C@@H]([C@]2([C@H](C2(C)C)[C@@H]3[C@@]1([C@@H]4C=C(C(=O)[C@@]4(CC(=C3)CO)O)C)O)O)O
InChI: InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13+,14-,16-,18-,19-,20-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C3=CC=CC4=C3C2=CC=C4)SC5=NC(=C(N=N5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C34H26N4O2S2/c1-22-18-20-26(21-19-22)42(39,40)38-32-27-16-8-14-23-15-9-17-28(29(23)27)33(32)41-34-35-30(24-10-4-2-5-11-24)31(36-37-34)25-12-6-3-7-13-25/h2-21,32-33,38H,1H3/t32-,33-/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NCC3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H17ClN2O3/c18-12-7-5-11(6-8-12)9-19-15(21)10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-2,5-8,13-14H,3-4,9-10H2,(H,19,21)/t13-,14-/m1/s1
SMILES: CCNC(=O)NCC1=CC(=CC=C1)C2=CC(=CC=C2)[C@H]3O[C@H]([C@H]([C@H](O3)C4=CC=C(C=C4)CO)C)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C38H45N3O6/c1-4-39-38(45)40-21-27-8-5-9-29(18-27)30-10-6-12-32(19-30)37-46-35(23-41(3)22-34(44)31-11-7-13-33(43)20-31)25(2)36(47-37)28-16-14-26(24-42)15-17-28/h5-20,25,34-37,42-44H,4,21-24H2,1-3H3,(H2,39,40,45)/t25-,34-,35+,36+,37+/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O
InChI: InChI=1S/C18H22N2O4S/c21-17(19-11-5-7-13-6-1-3-9-15(13)19)12-20-18(22)14-8-2-4-10-16(14)25(20,23)24/h2,4,8,10,13,15H,1,3,5-7,9,11-12H2/t13-,15-/m1/s1
SMILES: C[C@]1(C(=O)N(C(=O)N1)CC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)C4=CC5=C(C=C4)OCCO5
InChI: InChI=1S/C23H29N3O5/c1-23(17-6-7-18-19(12-17)31-11-10-30-18)21(28)26(22(29)24-23)14-20(27)25-9-8-15-4-2-3-5-16(15)13-25/h6-7,12,15-16H,2-5,8-11,13-14H2,1H3,(H,24,29)/t15-,16+,23+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=CC(=CC=C1)Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H19ClN2O5/c1-11(22-17(24)14-7-2-3-8-15(14)18(22)25)19(26)27-10-16(23)21-13-6-4-5-12(20)9-13/h2-6,9,11,14-15H,7-8,10H2,1H3,(H,21,23)/t11-,14-,15-/m0/s1
SMILES: CC1([C@@H]2CC[C@@H](C2)[C@@H]1C[C@H]3OC[C@@H](O3)CN4CCCCC4)C
InChI: InChI=1S/C19H33NO2/c1-19(2)15-7-6-14(10-15)17(19)11-18-21-13-16(22-18)12-20-8-4-3-5-9-20/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17-,18-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](SC2=C(C=CC=C2Cl)N3C1=CC=C3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C21H18ClNO3S/c1-13(24)26-19-17-7-4-12-23(17)18-6-3-5-16(22)21(18)27-20(19)14-8-10-15(25-2)11-9-14/h3-12,19-20H,1-2H3/t19-,20+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=C(C4)CC(=O)O)C
InChI: InChI=1S/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15-,16+,17+,20-,21-/m0/s1
SMILES: COCCOCO[C@H]1CN(C[C@H]1OC(=O)C2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C22H27NO5/c1-25-12-13-26-17-27-20-15-23(14-18-8-4-2-5-9-18)16-21(20)28-22(24)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-,21+/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N3C(=NN=N3)OC4=CC=C(C=C4)N5C=CN=C5)NC(=O)CSCC(=O)[O-]
InChI: InChI=1S/C20H21N7O6S/c28-16(9-34-10-17(29)30)22-14-7-31-19-15(8-32-18(14)19)27-20(23-24-25-27)33-13-3-1-12(2-4-13)26-6-5-21-11-26/h1-6,11,14-15,18-19H,7-10H2,(H,22,28)(H,29,30)/p-1/t14-,15-,18+,19+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](SC2(C)C)C(=O)CO[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C22H42O3SSi/c1-14(2)27(15(3)4,16(5)6)24-13-19(23)21-25-20-12-17(7)10-11-18(20)22(8,9)26-21/h14-18,20-21H,10-13H2,1-9H3/t17-,18-,20-,21-/m1/s1
SMILES: CCCC[C@H]1C=C2CCCC3=C[C@H]([C@H]([C@]([C@@]23CO[Si](C)(C)C(C)(C)C)([C@H]1O)CO[Si](C)(C)C(C)(C)C)O)C(C)(C)C
InChI: InChI=1S/C35H66O4Si2/c1-15-16-18-25-21-26-19-17-20-27-22-28(31(2,3)4)30(37)35(29(25)36,24-39-41(13,14)33(8,9)10)34(26,27)23-38-40(11,12)32(5,6)7/h21-22,25,28-30,36-37H,15-20,23-24H2,1-14H3/t25-,28+,29-,30+,34-,35+/m0/s1
SMILES: C[C@@H](C(=O)NC1=CC=CC=C1C#N)[NH+]2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C19H25N3O/c1-14(19(23)21-18-9-5-4-7-16(18)12-20)22-11-10-15-6-2-3-8-17(15)13-22/h4-5,7,9,14-15,17H,2-3,6,8,10-11,13H2,1H3,(H,21,23)/p+1/t14-,15-,17+/m0/s1
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N)NC(=O)C(CC(C)C)CC(=O)NO)O
InChI: InChI=1S/C36H60N10O13S/c1-18(2)12-20(13-26(49)46-59)33(55)44-30(19(3)47)35(57)42-22(14-29(52)53)34(56)40-15-27(50)39-16-28(51)41-21(32(37)54)8-6-7-11-38-25(48)10-5-4-9-24-31-23(17-60-24)43-36(58)45-31/h18-24,30-31,47,59H,4-17H2,1-3H3,(H2,37,54)(H,38,48)(H,39,50)(H,40,56)(H,41,51)(H,42,57)(H,44,55)(H,46,49)(H,52,53)(H2,43,45,58)/t19-,20?,21+,22+,23+,24+,30+,31+/m1/s1
SMILES: CCOC(=O)[C@@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CC=C3C)C(=O)N(C2=O)C4=CC=CC=C4)C
InChI: InChI=1S/C23H24N2O4/c1-4-29-22(28)23(3)18-17(19(24-23)16-13-9-8-10-14(16)2)20(26)25(21(18)27)15-11-6-5-7-12-15/h5-13,17-19,24H,4H2,1-3H3/p+1/t17-,18+,19-,23-/m0/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)NC4=CC=C(C=C4)C)O)O
InChI: InChI=1S/C20H23N7O5/c1-3-21-18(30)15-13(28)14(29)19(32-15)27-9-24-12-16(22-8-23-17(12)27)26-20(31)25-11-6-4-10(2)5-7-11/h4-9,13-15,19,28-29H,3H2,1-2H3,(H,21,30)(H2,22,23,25,26,31)/t13-,14+,15-,19+/m0/s1
SMILES: CCN1C(=O)C2(CC3CCC(C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6(CCC6)C(F)(F)F)N(C1=O)C(C)C
InChI: InChI=1S/C31H41F3N4O3/c1-4-36-27(40)30(38(20(2)3)28(36)41)15-23-11-12-24(16-30)37(23)18-22-17-35(19-25(22)21-9-6-5-7-10-21)26(39)29(13-8-14-29)31(32,33)34/h5-7,9-10,20,22-25H,4,8,11-19H2,1-3H3/t22-,23?,24?,25-,30?/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)N[C@H](CC#N)C(=O)N)[NH3+])O)O
InChI: InChI=1S/C11H16N4O4/c12-2-1-7(10(14)18)15-11(19)5-3-6(13)9(17)8(16)4-5/h3,6-9,16-17H,1,4,13H2,(H2,14,18)(H,15,19)/p+1/t6-,7-,8-,9-/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@@H]([C@H]([C@@H]([C@]1(C2=COC=C2)O)OCC3=CC=CC=C3)O)C
InChI: InChI=1S/C21H26O6/c1-3-26-20(23)17-11-14(2)18(22)19(21(17,24)16-9-10-25-13-16)27-12-15-7-5-4-6-8-15/h4-10,13-14,17-19,22,24H,3,11-12H2,1-2H3/t14-,17-,18+,19-,21+/m0/s1
SMILES: CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
SMILES: C[C@@H]1[C@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC5=CC=NC=C5
InChI: InChI=1S/C23H20N2O/c1-14-20-16-6-2-4-8-18(16)22(19-9-5-3-7-17(19)20)21(14)23(26)25-15-10-12-24-13-11-15/h2-14,20-22H,1H3,(H,24,25,26)/t14-,20?,21+,22?/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@@H]2NC(=O)[C@@H]3CCCC[C@@H]3O2
InChI: InChI=1S/C17H23NO5/c1-20-13-8-10(9-14(21-2)15(13)22-3)17-18-16(19)11-6-4-5-7-12(11)23-17/h8-9,11-12,17H,4-7H2,1-3H3,(H,18,19)/t11-,12+,17-/m1/s1
SMILES: C[C@@H]1CO[C@@]2(O1)[C@@]3([C@@H]([C@@]3(C(=[NH+]2)N)C#N)C4=C(C=CC(=C4)Br)OC)C#N
InChI: InChI=1S/C17H15BrN4O3/c1-9-6-24-17(25-9)16(8-20)13(15(16,7-19)14(21)22-17)11-5-10(18)3-4-12(11)23-2/h3-5,9,13H,6H2,1-2H3,(H2,21,22)/p+1/t9-,13-,15-,16-,17-/m1/s1
SMILES: CN1C=C(C=C1C(=O)N[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)NC(=O)CCCNC(=O)C3=CC(=CN3C)NC(=O)C4=CC5=CC=CC=C5N4
InChI: InChI=1S/C30H35N7O8/c1-36-14-18(33-27(42)20-10-16-6-3-4-7-19(16)34-20)12-21(36)28(43)31-9-5-8-24(39)32-17-11-22(37(2)13-17)29(44)35-30-26(41)25(40)23(38)15-45-30/h3-4,6-7,10-14,23,25-26,30,34,38,40-41H,5,8-9,15H2,1-2H3,(H,31,43)(H,32,39)(H,33,42)(H,35,44)/t23-,25+,26-,30-/m1/s1
SMILES: COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)COC
InChI: InChI=1S/C16H27N5O3/c1-23-6-4-17-16(22)15-10-20-5-3-12(15)7-14(20)9-21-8-13(11-24-2)18-19-21/h8,12,14-15H,3-7,9-11H2,1-2H3,(H,17,22)/t12-,14-,15+/m1/s1
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@@H]1C(=O)N(CCC2)CCC3=CC=CC=C3)NC
InChI: InChI=1S/C25H38N4O3/c1-17(2)21(27-23(30)18(3)26-4)24(31)29-16-13-20-11-8-14-28(25(32)22(20)29)15-12-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-22,26H,8,11-16H2,1-4H3,(H,27,30)/t18-,20-,21-,22+/m0/s1
SMILES: CC1=C2[C@@H]3[C@@H](CC[C@]2(C=CC1=O)C)[C@@H](C(=O)O3)C[NH+]4CCCC(C4)(C)C
InChI: InChI=1S/C22H31NO3/c1-14-17(24)7-10-22(4)9-6-15-16(20(25)26-19(15)18(14)22)12-23-11-5-8-21(2,3)13-23/h7,10,15-16,19H,5-6,8-9,11-13H2,1-4H3/p+1/t15-,16-,19-,22-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)(C3[C@@]1(C(=O)[C@@H](C4=C(C(=O)C[C@@]([C@H]3OC(=O)C=C(C)C)(C4(C)C)O)C)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C35H52O11Si/c1-12-47(13-2,14-3)46-24-16-25-34(18-42-25,45-22(8)37)29-31(44-26(39)15-19(4)5)35(41)17-23(38)20(6)27(32(35,9)10)28(43-21(7)36)30(40)33(24,29)11/h15,24-25,28-29,31,41H,12-14,16-18H2,1-11H3/t24-,25+,28+,29?,31-,33+,34-,35+/m0/s1
SMILES: C=CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
InChI: InChI=1S/C15H26O10/c1-2-3-4-22-15-13(21)11(19)10(18)8(25-15)6-24-14-12(20)9(17)7(16)5-23-14/h2,7-21H,1,3-6H2/t7-,8+,9-,10+,11-,12+,13+,14-,15+/m0/s1
SMILES: CC(=O)N1CC[C@@H]2[C@H]([C@H]1[C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H21NO7/c1-7(17)16-6-5-11-13(21-8(2)18)12(16)15(23-10(4)20)14(11)22-9(3)19/h11-15H,5-6H2,1-4H3/t11-,12+,13-,14-,15-/m1/s1
SMILES: CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O
InChI: InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3-/t9-,10-,11+,12-,13+,14-,15-,16+,17-/m1/s1
SMILES: CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)[O-])C)C
InChI: InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h6,16-18,20-21H,4-5,7-14H2,1-3H3,(H,27,28)/p-1/t16-,17-,18+,20-,21+,24-,25+/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@@H]3C6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C31H21NO5/c1-17-13-15-19(16-14-17)32-29(35)24-25(30(32)36)31(27(33)22-10-4-5-11-23(22)28(31)34)37-26(24)21-12-6-8-18-7-2-3-9-20(18)21/h2-16,24-26H,1H3/t24-,25+,26-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)NC3=N[C@@H]4[C@H](O3)[C@H]([C@@H]([C@@]4(COCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C55H58N2O10/c58-46-48-51(55(59,38-61-32-40-21-9-2-10-22-40)52(46)65-36-44-29-17-6-18-30-44)56-54(67-48)57-53-50(64-35-43-27-15-5-16-28-43)49(63-34-42-25-13-4-14-26-42)47(62-33-41-23-11-3-12-24-41)45(66-53)37-60-31-39-19-7-1-8-20-39/h1-30,45-53,58-59H,31-38H2,(H,56,57)/t45-,46-,47-,48-,49+,50-,51-,52+,53-,55+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CC(=S)NCC2=CC=C(C=C2)C3O[C@@H]([C@H]([C@@H](O3)C4=CC=C(C=C4)CO)C5=CC=CC=C5)CSC6=CC=C(C=C6)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C47H51NO13S2/c1-27(50)55-25-39-45(57-29(3)52)46(58-30(4)53)44(56-28(2)51)38(59-39)22-41(62)48-23-31-10-16-35(17-11-31)47-60-40(26-63-37-20-18-36(54)19-21-37)42(33-8-6-5-7-9-33)43(61-47)34-14-12-32(24-49)13-15-34/h5-21,38-40,42-47,49,54H,22-26H2,1-4H3,(H,48,62)/t38-,39+,40+,42+,43-,44-,45+,46+,47?/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C=C[C@H](N(N2C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C36H40N2O16/c1-21(39)47-20-28-30(50-22(2)40)31(51-23(3)41)32(52-24(4)42)34(53-28)54-29-17-16-27(33(43)46-5)37(35(44)48-18-25-12-8-6-9-13-25)38(29)36(45)49-19-26-14-10-7-11-15-26/h6-17,27-32,34H,18-20H2,1-5H3/t27-,28+,29-,30+,31-,32+,34-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)N2C[C@@H]3[C@H](C[C@@]3(C2)C)C4=CC=CC=C4
InChI: InChI=1S/C23H35NO/c1-16-10-11-19(21(25)12-16)22(2,3)24-14-20-18(13-23(20,4)15-24)17-8-6-5-7-9-17/h5-9,16,18-21,25H,10-15H2,1-4H3/t16-,18-,19-,20-,21-,23-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)CCCCO)CCCCO)SCCC8=CC=NC=C8
InChI: InChI=1S/C51H60N2O7S/c1-2-30-57-51-47(61-32-25-36-23-26-52-27-24-36)35-45(53-60-48-16-8-11-31-56-48)43-33-39(14-6-9-28-54)42(15-7-10-29-55)49(50(43)51)44-34-41(21-22-46(44)59-51)58-40-19-17-38(18-20-40)37-12-4-3-5-13-37/h2-5,12-13,17-24,26-27,33-34,39,42,47-50,54-55H,1,6-11,14-16,25,28-32,35H2/t39-,42+,47-,48?,49+,50+,51+/m0/s1
SMILES: C[C@]12C[C@H]([C@@H](C(=O)N1CC3=CC=C(C=C3)F)C(=O)O)C4=CC=CC=C4O2
InChI: InChI=1S/C20H18FNO4/c1-20-10-15(14-4-2-3-5-16(14)26-20)17(19(24)25)18(23)22(20)11-12-6-8-13(21)9-7-12/h2-9,15,17H,10-11H2,1H3,(H,24,25)/t15-,17-,20-/m0/s1
SMILES: CCOC(=O)[C@@H]1CCCN(C1)C[C@H]2[C@H]3C=C4[C@@H](CCC[C@]4(C[C@@H]3OC2=O)C)C
InChI: InChI=1S/C23H35NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h11,15-18,20H,4-10,12-14H2,1-3H3/t15-,16-,17-,18+,20+,23+/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)N6CCCC6
InChI: InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21?,22?,23?,24-,25-,26-,27-,28-,29-/m0/s1