EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)C
InChI: InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15-,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1
SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCCN2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C33H34N2O6S/c1-3-17-34(18-4-2)42(39,40)22-15-13-21(14-16-22)33(38)41-20-19-35-31(36)29-27-23-9-5-6-10-24(23)28(30(29)32(35)37)26-12-8-7-11-25(26)27/h5-16,27-30H,3-4,17-20H2,1-2H3/t27?,28?,29-,30-/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)[O-]
InChI: InChI=1S/C16H13NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h1-6,9-10,12-13H,7H2,(H,20,21)/p-1/t9-,10+,12-,13-/m0/s1
SMILES: C[C@@H]1C[C@]([C@@H](C[NH+]1C)C)(CC[NH2+]CC2=CC=C(C=C2)OC)O
InChI: InChI=1S/C18H30N2O2/c1-14-13-20(3)15(2)11-18(14,21)9-10-19-12-16-5-7-17(22-4)8-6-16/h5-8,14-15,19,21H,9-13H2,1-4H3/p+2/t14-,15-,18+/m1/s1
SMILES: C[C@H]([C@@H]1[C@@H](OC(O1)(C)C)/C=N/O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C14H29NO4Si/c1-10(16)12-11(17-14(5,6)18-12)9-15-19-20(7,8)13(2,3)4/h9-12,16H,1-8H3/b15-9+/t10-,11+,12-/m1/s1
SMILES: CC1=CC(=CC=C1)C(=CC(=O)[C@H]([C@H](C)C(=O)N2[C@H](C(OC2=O)(C)C)C(C)C)OC(=O)C)C(=O)CCCO[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C49H61NO13/c1-30(2)45-49(6,7)63-48(56)50(45)46(55)32(4)41(61-33(5)52)39(54)26-37(36-22-15-17-31(3)25-36)38(53)23-16-24-58-44-43(60-29-35-20-13-10-14-21-35)42(40(27-51)62-47(44)57-8)59-28-34-18-11-9-12-19-34/h9-15,17-22,25-26,30,32,40-45,47,51H,16,23-24,27-29H2,1-8H3/t32-,40+,41-,42+,43-,44-,45-,47-/m0/s1
SMILES: CCN(CCCN([C@H]1C[C@@H]1N(CCCN(CC)S(=O)(=O)C2=C(C=C(C=C2C)C)C)S(=O)(=O)C3=C(C=C(C=C3C)C)C)S(=O)(=O)C4=C(C=C(C=C4C)C)C)S(=O)(=O)C5=C(C=C(C=C5C)C)C
InChI: InChI=1S/C49H70N4O8S4/c1-15-50(62(54,55)46-36(7)23-32(3)24-37(46)8)19-17-21-52(64(58,59)48-40(11)27-34(5)28-41(48)12)44-31-45(44)53(65(60,61)49-42(13)29-35(6)30-43(49)14)22-18-20-51(16-2)63(56,57)47-38(9)25-33(4)26-39(47)10/h23-30,44-45H,15-22,31H2,1-14H3/t44-,45-/m0/s1
SMILES: C1=CN(C=C1[N+](=O)[O-])C2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C9H12N2O6/c12-4-6-7(13)8(14)9(17-6)10-2-1-5(3-10)11(15)16/h1-3,6-9,12-14H,4H2/t6-,7-,8-,9?/m1/s1
SMILES: CC(C)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COC(C)C
InChI: InChI=1S/C34H49N3O7S/c1-22(2)26(18-24-14-10-8-11-15-24)35-29(38)20-28-31(44-28)27(19-25-16-12-9-13-17-25)36-33(40)32(34(5,6)45(7,41)42)37-30(39)21-43-23(3)4/h8-17,22-23,26-28,31-32H,18-21H2,1-7H3,(H,35,38)(H,36,40)(H,37,39)/t26?,27-,28-,31+,32+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@]2([C@H]1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C
InChI: InChI=1S/C29H48O2/c1-19(30)31-21-12-16-26(4)20(21)11-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21-,22?,23?,24?,26-,27-,28+,29+/m0/s1
SMILES: CCCSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NCC(F)(F)F
InChI: InChI=1S/C15H21F3N5O7PS/c1-2-3-32-14-21-11(19-5-15(16,17)18)8-12(22-14)23(6-20-8)13-10(25)9(24)7(30-13)4-29-31(26,27)28/h6-7,9-10,13,24-25H,2-5H2,1H3,(H,19,21,22)(H2,26,27,28)/t7-,9-,10-,13-/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)OC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br)C(C)C
InChI: InChI=1S/C30H31Br2NO4/c1-16(2)18-13-12-17(3)14-23(18)37-24(34)15-33-27(35)25-26(28(33)36)30(32)20-9-5-4-8-19(20)29(25,31)21-10-6-7-11-22(21)30/h4-11,16-18,23,25-26H,12-15H2,1-3H3/t17-,18-,23+,25-,26-,29?,30?/m0/s1
SMILES: CC1=C[C@H]2[C@@H](N(C[C@]2(CC1)S(=O)(=O)C3=CC=CC=C3)CC4=CC=CC=C4)C(C)C
InChI: InChI=1S/C25H31NO2S/c1-19(2)24-23-16-20(3)14-15-25(23,29(27,28)22-12-8-5-9-13-22)18-26(24)17-21-10-6-4-7-11-21/h4-13,16,19,23-24H,14-15,17-18H2,1-3H3/t23-,24-,25-/m0/s1
SMILES: C1C[C@@]2(C[C@H](CO2)C3=C(C=CC(=C3)OC(F)(F)F)OC4CC4)[C@@]5(CC[C@@H]1N5)C6=CC=CC=C6
InChI: InChI=1S/C26H28F3NO3/c27-26(28,29)33-21-8-9-23(32-20-6-7-20)22(14-21)17-15-24(31-16-17)12-10-19-11-13-25(24,30-19)18-4-2-1-3-5-18/h1-5,8-9,14,17,19-20,30H,6-7,10-13,15-16H2/t17-,19-,24-,25-/m1/s1
SMILES: C[C@@H]1CCCC2([C@H]1CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C
InChI: InChI=1S/C28H50/c1-19(2)9-7-10-20(3)24-14-15-25-22-12-13-23-21(4)11-8-17-27(23,5)26(22)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20?,21-,22?,23+,24?,25?,26?,27?,28?/m1/s1
SMILES: CN1C[C@]2([C@H](N([C@H]([C@@](C1)(C2=O)C(=O)OC)C3=CC=C(C=C3)OC)C)C4=CC=C(C=C4)OC)C(=O)OC
InChI: InChI=1S/C27H32N2O7/c1-28-15-26(24(31)35-5)21(17-7-11-19(33-3)12-8-17)29(2)22(18-9-13-20(34-4)14-10-18)27(16-28,23(26)30)25(32)36-6/h7-14,21-22H,15-16H2,1-6H3/t21-,22+,26-,27+
SMILES: CN1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C(=O)O)(C#N)C#N)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H17N5O4/c1-23-7-6-13-14(8-23)16(11-2-4-12(5-3-11)24(27)28)19(9-20,10-21)17(22)15(13)18(25)26/h2-6,14-16,22H,7-8H2,1H3,(H,25,26)/t14-,15?,16+/m1/s1
SMILES: C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\CO)OC(=O)C)([C@H]([C@H](C[C@]34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
InChI: InChI=1S/C28H36O13/c1-13-25(34)41-21-9-18(11-29)7-8-20(38-15(3)31)26(6)22(24(28(13,21)35)40-17(5)33)27(12-36-27)10-19(37-14(2)30)23(26)39-16(4)32/h7-9,13,19-24,29,35H,10-12H2,1-6H3/b8-7-,18-9+/t13-,19-,20-,21-,22+,23-,24-,26+,27-,28-/m0/s1
SMILES: CCC(CC)CC(=O)C1=C(C2=CC(=C(C(=C2[C@]([C@@H]1C(=O)OC)(C3=CC(=C(C=C3)OC)OC)O)OC)OC)OC)O
InChI: InChI=1S/C30H38O10/c1-9-16(10-2)13-19(31)23-25(29(33)40-8)30(34,17-11-12-20(35-3)21(14-17)36-4)24-18(26(23)32)15-22(37-5)27(38-6)28(24)39-7/h11-12,14-16,25,32,34H,9-10,13H2,1-8H3/t25-,30-/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1CCCCC1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C36H55IN2O7/c1-3-4-5-6-7-8-9-10-14-17-33(42)39(24-26-15-12-11-13-16-26)30-22-28(36(44)38-18-19-40)23-31(34(30)43)46-35-29(37)20-27(25-41)21-32(35)45-2/h20-21,23,25-26,30-31,34,40,43H,3-19,22,24H2,1-2H3,(H,38,44)/t30-,31+,34+/m1/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)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CN8CCC[C@H]8C(=O)OC(C)(C)C
InChI: InChI=1S/C46H59N3O6/c1-29-40(27-49-17-7-12-39(49)42(51)55-45(2,3)4)53-43(54-41(29)35-15-13-30(28-50)14-16-35)38-11-6-10-37(22-38)36-9-5-8-31(21-36)26-47-44(52)48-46-23-32-18-33(24-46)20-34(19-32)25-46/h5-6,8-11,13-16,21-22,29,32-34,39-41,43,50H,7,12,17-20,23-28H2,1-4H3,(H2,47,48,52)/t29-,32?,33?,34?,39+,40+,41+,43+,46?/m1/s1
SMILES: C1[C@@H]2C[C@@H]3[C@H](C[C@H]4[C@@H]3[C@@H]2[C@H]5[C@@H]1C[C@@H]([C@@H]45)O)O
InChI: InChI=1S/C14H20O2/c15-9-4-8-13-7(9)2-5-1-6-3-10(16)14(8)12(6)11(5)13/h5-16H,1-4H2/t5-,6+,7-,8+,9+,10+,11+,12-,13-,14-/m1/s1
SMILES: C1[C@@H]2[C@@H]3[C@@H](O1)C4=CC=CC=C4[C@@](O2)(O3)C5=CC=CC=C5
InChI: InChI=1S/C17H14O3/c1-2-6-11(7-3-1)17-13-9-5-4-8-12(13)15-16(20-17)14(19-17)10-18-15/h1-9,14-16H,10H2/t14-,15+,16-,17+/m1/s1
SMILES: C1CC[C@H]([C@H](C1)CS(=O)C2=CC=C(C=C2)Cl)NC(=O)C3=CC=C(C=C3)N4C=CC=CC4=O
InChI: InChI=1S/C25H25ClN2O3S/c26-20-10-14-22(15-11-20)32(31)17-19-5-1-2-6-23(19)27-25(30)18-8-12-21(13-9-18)28-16-4-3-7-24(28)29/h3-4,7-16,19,23H,1-2,5-6,17H2,(H,27,30)/t19-,23-,32?/m1/s1
SMILES: C[C@@H](C(=O)O[C@@H](C)C(=O)NCC1=CC=C(C=C1)OC)N2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C22H28N2O6/c1-13(24-20(26)17-6-4-5-7-18(17)21(24)27)22(28)30-14(2)19(25)23-12-15-8-10-16(29-3)11-9-15/h8-11,13-14,17-18H,4-7,12H2,1-3H3,(H,23,25)/t13-,14-,17-,18-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)N(C3=CC=CC=C3S2)CCNC)OC(=O)C
InChI: InChI=1S/C21H24N2O3S/c1-14-8-10-16(11-9-14)20-19(26-15(2)24)21(25)23(13-12-22-3)17-6-4-5-7-18(17)27-20/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(C)O[C@H]3C[C@@H](O[C@@H]3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=C(C(=O)NC7=O)C)OC(=O)C
InChI: InChI=1S/C44H49N4O14P/c1-26-22-47(42(52)45-40(26)50)38-20-34(59-28(3)49)37(61-38)25-58-63(6,54)62-35-21-39(48-23-27(2)41(51)46-43(48)53)60-36(35)24-57-44(29-10-8-7-9-11-29,30-12-16-32(55-4)17-13-30)31-14-18-33(56-5)19-15-31/h7-19,22-23,34-39H,20-21,24-25H2,1-6H3,(H,45,50,52)(H,46,51,53)/t34-,35-,36+,37+,38+,39+,63+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CN6CCC[C@H]6COC
InChI: InChI=1S/C39H45N3O6/c1-27-36(24-42-22-6-7-33(42)26-45-2)47-38(48-37(27)30-14-12-29(25-43)13-15-30)31-16-10-28(11-17-31)23-40-39(44)41-32-18-20-35(21-19-32)46-34-8-4-3-5-9-34/h3-5,8-21,27,33,36-38,43H,6-7,22-26H2,1-2H3,(H2,40,41,44)/t27-,33-,36+,37+,38+/m0/s1
SMILES: CC(=O)[C@]1([C@H]2C[C@@H]3CCC[C@@H]([C@@H]3C1=O)[C@H]2C(=O)OC)C
InChI: InChI=1S/C16H22O4/c1-8(17)16(2)11-7-9-5-4-6-10(12(9)14(16)18)13(11)15(19)20-3/h9-13H,4-7H2,1-3H3/t9-,10-,11-,12+,13+,16-/m0/s1
SMILES: COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CC[NH+]4CC6CCCCC6)[C@@H](O2)C(=O)CC5)OC)C=C1.[Cl-]
InChI: InChI=1S/C25H33NO4.ClH/c1-28-19-9-8-17-14-20-25(29-2)11-10-18(27)23-24(25,21(17)22(19)30-23)12-13-26(20)15-16-6-4-3-5-7-16;/h8-9,16,20,23H,3-7,10-15H2,1-2H3;1H/t20-,23+,24+,25-;/m1./s1
SMILES: CC1[C@H]2[C@@]3(CP(P2C(=C1C)C)C(=C3C)C4=CC=CC=C4)C
InChI: InChI=1S/C19H24P2/c1-12-13(2)18-19(5)11-20(21(18)15(12)4)17(14(19)3)16-9-7-6-8-10-16/h6-10,13,18H,11H2,1-5H3/t13?,18-,19+,20?,21?/m0/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN([C@H](C4)C)C5=CC=CC(=C5)C)C
InChI: InChI=1S/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13-14,19-20,22-23,25H,6,8,10-12,15-17H2,1-4H3/p+1/t19-,20-,22+,23+,25+,27+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=C(C=C5OC)O)OC)C(=O)N(C4=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C37H30F6N2O7/c1-35-25(32(48)45(34(35)50)19-7-5-4-6-8-19)16-24-22(30(35)29-26(51-2)14-21(46)15-27(29)52-3)9-10-23-28(24)33(49)44(31(23)47)20-12-17(36(38,39)40)11-18(13-20)37(41,42)43/h4-9,11-15,23-25,28,30,46H,10,16H2,1-3H3/t23-,24+,25-,28-,30+,35+/m0/s1
SMILES: C1[C@H]2[C@@H]3[C@@H]([C@@H](C1=O)C4=CC=CC=C24)C(=O)N(C3=O)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C20H14N2O5/c23-15-9-14-12-6-1-2-7-13(12)16(15)18-17(14)19(24)21(20(18)25)10-4-3-5-11(8-10)22(26)27/h1-8,14,16-18H,9H2/t14-,16-,17-,18-/m1/s1
SMILES: CN1C=CC=C1CNCC2=C3C[C@H]4C[C@H]5[C@@H](C(=O)C(C(=O)[C@]5(C(=O)C4C(=O)C3=C(C=C2)O)O)C(=O)N)N(C)C
InChI: InChI=1S/C28H32N4O7/c1-31(2)22-17-10-14-9-16-13(11-30-12-15-5-4-8-32(15)3)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h4-8,14,17,19,21-22,30,33,39H,9-12H2,1-3H3,(H2,29,38)/t14-,17-,19?,21?,22-,28-/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C20H20N2O6/c23-16(11-22-19(26)14-7-3-4-8-15(14)20(22)27)28-10-9-21-17(24)12-5-1-2-6-13(12)18(21)25/h1-2,5-6,14-15H,3-4,7-11H2/t14-,15-/m1/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C(C=C(C(=C52)O[C@H]3C(C(C4)Br)(OC)OC)OC)Br
InChI: InChI=1S/C20H25Br2NO4/c1-23-6-5-19-11-8-15(22)20(25-3,26-4)18(19)27-17-14(24-2)9-12(21)10(16(17)19)7-13(11)23/h9,11,13,15,18H,5-8H2,1-4H3/t11-,13+,15?,18+,19-/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)CC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C17H22N4O2/c22-21(23)14-5-6-15-16(9-14)19-17(18-15)11-20-8-7-12-3-1-2-4-13(12)10-20/h5-6,9,12-13H,1-4,7-8,10-11H2,(H,18,19)/t12-,13+/m0/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)N(C)C)OC3=CC=NC=C3)NC(=O)OC4CCCC4
InChI: InChI=1S/C30H44N6O8S/c1-7-19-17-30(19,27(39)34-45(41,42)35(5)6)33-25(37)23-16-22(43-21-12-14-31-15-13-21)18-36(23)26(38)24(29(2,3)4)32-28(40)44-20-10-8-9-11-20/h7,12-15,19-20,22-24H,1,8-11,16-18H2,2-6H3,(H,32,40)(H,33,37)(H,34,39)/t19-,22-,23-,24-,30-/m1/s1
SMILES: C1CCC(CC1)NC(=O)CN2CC[C@@]3(CCCC[C@@H]3[C@H]2C4=CC5=C(C=C4)OCO5)O
InChI: InChI=1S/C24H34N2O4/c27-22(25-18-6-2-1-3-7-18)15-26-13-12-24(28)11-5-4-8-19(24)23(26)17-9-10-20-21(14-17)30-16-29-20/h9-10,14,18-19,23,28H,1-8,11-13,15-16H2,(H,25,27)/t19-,23-,24-/m1/s1
SMILES: CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@H]2S1)C3=CC=C(C=C3)Br
InChI: InChI=1S/C13H13BrN2O3S2/c1-8(17)15-13-16(10-4-2-9(14)3-5-10)11-6-21(18,19)7-12(11)20-13/h2-5,11-12H,6-7H2,1H3/t11-,12-/m1/s1
SMILES: CCS[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)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C44H54N2O7S/c1-3-25-50-44-40(54-4-2)28-38(46-51-30-32-17-9-6-10-18-32)36-26-33(19-11-13-23-47)35(20-12-14-24-48)41(42(36)44)37-27-34(21-22-39(37)53-44)52-43(49)45-29-31-15-7-5-8-16-31/h3,5-10,15-18,21-22,26-27,33,35,40-42,47-48H,1,4,11-14,19-20,23-25,28-30H2,2H3,(H,45,49)/t33-,35+,40-,41+,42+,44+/m0/s1
SMILES: CC1=CC2=C([C@@H]3C4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8C(=O)OC=C)OC(=O)OC=C)OC)OCO7)C)OC(=O)C)C(=C1OC)OC(=O)OC=C
InChI: InChI=1S/C48H49N3O17S/c1-10-60-45(55)50-14-13-25-17-31(67-46(56)61-11-2)30(58-8)18-27(25)48(50)20-69-42-34-33(40-39(64-21-65-40)23(5)38(34)66-24(6)52)29(19-63-44(48)54)51-36(42)35-32-26(16-28(43(51)53)49(35)7)15-22(4)37(59-9)41(32)68-47(57)62-12-3/h10-12,15,17-18,28-29,35-36,42-43,53H,1-3,13-14,16,19-21H2,4-9H3/t28-,29-,35+,36?,42+,43-,48+/m0/s1
SMILES: C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=S)NCC3=CC=CO3
InChI: InChI=1S/C16H23N3OS/c1-2-12-11-19-6-5-13(12)8-14(19)9-17-16(21)18-10-15-4-3-7-20-15/h2-4,7,12-14H,1,5-6,8-11H2,(H2,17,18,21)/p+1/t12-,13-,14+/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)Cl)SC5=C2SC(=O)N5
InChI: InChI=1S/C20H13ClN2O3S2/c21-11-6-8-12(9-7-11)23-18(24)14-13(10-4-2-1-3-5-10)15-17(22-20(26)28-15)27-16(14)19(23)25/h1-9,13-14,16H,(H,22,26)/t13-,14-,16+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCNC(=O)N)[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O
InChI: InChI=1S/C46H39N5O8/c1-27(29-13-5-2-6-14-29)49-45(58)50-35-24-19-28(12-11-25-48-44(47)57)26-34(35)46(43(50)56)36(41(53)54)38-42(55)59-39(31-17-9-4-10-18-31)37(30-15-7-3-8-16-30)51(38)40(46)32-20-22-33(52)23-21-32/h2-10,13-24,26-27,36-40,52H,25H2,1H3,(H,49,58)(H,53,54)(H3,47,48,57)/t27-,36+,37+,38+,39-,40-,46+/m1/s1
SMILES: C1CC(=O)N(C1=O)C(=O)CCCC[C@@H]2[C@H]3[C@@H](CS2)NC(=O)N3
InChI: InChI=1S/C14H19N3O4S/c18-10(17-11(19)5-6-12(17)20)4-2-1-3-9-13-8(7-22-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=CC(=C4)C=CC(=O)N(C)C)OC(O3)(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C51H57N3O10/c1-50(2,3)63-45(57)28-26-40(33-55)52-47(58)41(30-34-17-10-7-11-18-34)54(6)48(59)37-31-42(61-49(60)36-20-16-19-35(29-36)25-27-44(56)53(4)5)46-43(32-37)62-51(64-46,38-21-12-8-13-22-38)39-23-14-9-15-24-39/h7-25,27,29,32,40-43,46,55H,26,28,30-31,33H2,1-6H3,(H,52,58)/t40-,41+,42+,43+,46-/m0/s1
SMILES: CN1C=NC(=N)C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C11H15N5O4/c1-15-3-14-9(12)6-10(15)16(4-13-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
SMILES: CC(=C)C1CCC2(C1C3CCC4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN)C)COC(=O)CN
InChI: InChI=1S/C34H56N2O4/c1-21(2)22-10-15-34(20-39-27(37)18-35)17-16-32(6)23(29(22)34)8-9-25-31(5)13-12-26(40-28(38)19-36)30(3,4)24(31)11-14-33(25,32)7/h22-26,29H,1,8-20,35-36H2,2-7H3/t22?,23?,24?,25?,26?,29?,31-,32+,33+,34?/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC4=CC=C(C=C4)OC)C
InChI: InChI=1S/C20H28O7/c1-19(2)23-11-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)22-10-12-6-8-13(21-5)9-7-12/h6-9,14-18H,10-11H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCC#N)OCC(F)(F)F)N=[N+]=[N-]
InChI: InChI=1S/C15H18F3N6O7P/c1-9-6-24(14(26)21-13(9)25)12-5-10(22-23-20)11(31-12)7-29-32(27,28-4-2-3-19)30-8-15(16,17)18/h6,10-12H,2,4-5,7-8H2,1H3,(H,21,25,26)/t10-,11+,12+,32?/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(OCCC#N)OC[C@H]6COC(O6)(C)C
InChI: InChI=1S/C40H46N3O12P/c1-27-23-43(38(45)42-37(27)44)36-22-34(55-56(46,51-21-9-20-41)52-25-33-24-49-39(2,3)54-33)35(53-36)26-50-40(28-10-7-6-8-11-28,29-12-16-31(47-4)17-13-29)30-14-18-32(48-5)19-15-30/h6-8,10-19,23,33-36H,9,21-22,24-26H2,1-5H3,(H,42,44,45)/t33-,34+,35-,36-,56?/m1/s1
SMILES: CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)C(C)C)O
InChI: InChI=1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H]3C(=NC4=C2C(=O)C5=CC=CC=C54)CCCC3=O)OC
InChI: InChI=1S/C24H21NO4/c1-28-18-11-10-13(12-19(18)29-2)20-21-16(8-5-9-17(21)26)25-23-14-6-3-4-7-15(14)24(27)22(20)23/h3-4,6-7,10-12,20-21H,5,8-9H2,1-2H3/t20-,21+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)O)C(=O)O
InChI: InChI=1S/C22H22O10/c1-29-12-7-10(8-13(30-2)18(12)23)15-16-9(5-11(21(25)26)17(15)22(27)28)6-14(31-3)19(24)20(16)32-4/h5-8,15,17,23-24H,1-4H3,(H,25,26)(H,27,28)/t15-,17-/m1/s1
SMILES: C[Si](C)(C[C@@H]1C[C@@H]([C@@H](C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C29H34O2Si/c1-32(2,27-16-10-5-11-17-27)23-26-18-19-28(30-21-24-12-6-3-7-13-24)29(20-26)31-22-25-14-8-4-9-15-25/h3-19,26,28-29H,20-23H2,1-2H3/t26-,28+,29-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)CC[C@@H]34
InChI: InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCCBr)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C17H25BrO10/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13)23-7-5-6-18/h13-17H,5-8H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)NC(=O)C2=CC=CC=C2C(=O)[O-])NC(=O)C3=CC=CC=C3C(=O)[O-]
InChI: InChI=1S/C22H22N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h1-4,7-10,17-18H,5-6,11-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2/t17-,18+
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3N=C(C4=C(S3(=O)=O)C=C(C=C4)CCN5C=C[N+](=C5)CCO)C6=CC=CC=C6)C(=O)[O-])[C@@H](C)O
InChI: InChI=1S/C31H33N5O7S/c1-19-24(29(31(40)41)36-28(19)26(20(2)38)30(36)39)17-35-32-27(22-6-4-3-5-7-22)23-9-8-21(16-25(23)44(35,42)43)10-11-33-12-13-34(18-33)14-15-37/h3-9,12-13,16,18-20,26,28,37-38H,10-11,14-15,17H2,1-2H3/t19-,20+,26+,28+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC3=CC=C(C=C3)C#N
InChI: InChI=1S/C21H26N2O3/c1-14-4-3-5-19(15(14)2)23-12-18(10-20(23)24)21(25)26-13-17-8-6-16(11-22)7-9-17/h6-9,14-15,18-19H,3-5,10,12-13H2,1-2H3/t14-,15+,18+,19+/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSCC4=NNN=C4
InChI: InChI=1S/C19H20N6O5S2/c20-13(9-1-3-12(26)4-2-9)16(27)22-14-17(28)25-15(19(29)30)10(7-32-18(14)25)6-31-8-11-5-21-24-23-11/h1-5,13-14,18,26H,6-8,20H2,(H,22,27)(H,29,30)(H,21,23,24)/t13-,14-,18-/m1/s1
SMILES: C[C@]12CC[C@H](C1)C([C@H]2NCC(=O)N(C3CCCCC3)C4=CC=CC=C4)(C)C
InChI: InChI=1S/C24H36N2O/c1-23(2)18-14-15-24(3,16-18)22(23)25-17-21(27)26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4,6-7,10-11,18,20,22,25H,5,8-9,12-17H2,1-3H3/t18-,22-,24+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)CCCC(=O)O)CSC4=NC5=CC=CC=C5S4
InChI: InChI=1S/C31H32N2O6S2/c1-19-25(18-40-31-33-24-8-2-3-9-26(24)41-31)38-30(39-29(19)21-14-12-20(17-34)13-15-21)22-6-4-7-23(16-22)32-27(35)10-5-11-28(36)37/h2-4,6-9,12-16,19,25,29-30,34H,5,10-11,17-18H2,1H3,(H,32,35)(H,36,37)/t19-,25+,29+,30+/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2CN([C@@H]([C@H]2C(C)(C)C)C(C)(C)C)[C@@H](C)C3=CC=CC=C3
InChI: InChI=1S/C27H40N2/c1-20(22-15-11-9-12-16-22)28-19-29(21(2)23-17-13-10-14-18-23)25(27(6,7)8)24(28)26(3,4)5/h9-18,20-21,24-25H,19H2,1-8H3/t20-,21-,24-,25-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CN4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CSC6=NC7=CC=CC=C7S6
InChI: InChI=1S/C39H37N3O7S2/c1-24-32(23-50-39-41-30-9-5-6-10-33(30)51-39)48-37(49-35(24)28-15-13-26(21-43)14-16-28)29-17-11-25(12-18-29)20-42-34(44)19-31(36(42)45)40-38(46)47-22-27-7-3-2-4-8-27/h2-18,24,31-32,35,37,43H,19-23H2,1H3,(H,40,46)/t24-,31?,32+,35+,37+/m1/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC2=CC=CO2)O
InChI: InChI=1S/C25H39NO4/c1-2-3-6-10-21(27)16-14-20-15-17-24(28)23(20)12-7-4-5-8-13-25(29)26-19-22-11-9-18-30-22/h9,11,14,16,18,20-21,23,27H,2-8,10,12-13,15,17,19H2,1H3,(H,26,29)/b16-14+/t20-,21-,23+/m0/s1
SMILES: C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O
InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+/t17-,22-,23-,24+,25-,26+,29+,30+/m0/s1
SMILES: COC1=C(C(=CC(=C1)CO)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(C3CCCC3)C(=O)C4CCCO4)C(=O)NCCO
InChI: InChI=1S/C27H37IN2O8/c1-36-23-12-16(15-32)11-19(28)25(23)38-22-14-17(26(34)29-8-9-31)13-20(24(22)33)30(18-5-2-3-6-18)27(35)21-7-4-10-37-21/h11-12,14,18,20-22,24,31-33H,2-10,13,15H2,1H3,(H,29,34)/t20-,21?,22+,24+/m1/s1
SMILES: [2H][C@@]1(C(=O)[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O)SC
InChI: InChI=1S/C8H14O6S/c1-15-7-5(12)3(10)4(11)6(13)8(7,14)2-9/h3-4,6-7,9-11,13-14H,2H2,1H3/t3-,4-,6+,7+,8-/m1/s1/i7D
SMILES: C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)SC2=CC=CC=C2)OCC3=CC=C(C=C3)OC)O)OC
InChI: InChI=1S/C21H26O5S/c1-14-19(24-3)18(22)20(21(26-14)27-17-7-5-4-6-8-17)25-13-15-9-11-16(23-2)12-10-15/h4-12,14,18-22H,13H2,1-3H3/t14-,18-,19-,20+,21-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@H]2C(=NO[C@@]23C4=CC=CC=C4NC3=O)/C=C/C5=CC=CC=C5
InChI: InChI=1S/C26H20N2O3/c1-17-11-14-19(15-12-17)24(29)23-22(16-13-18-7-3-2-4-8-18)28-31-26(23)20-9-5-6-10-21(20)27-25(26)30/h2-16,23H,1H3,(H,27,30)/b16-13+/t23-,26+/m1/s1
SMILES: C1[C@@H]2[C@@H](C2(C#N)C3=CC=C(C=C3)C4=C(C=C(C=C4)N5C[C@@H](OC5=O)CN6C=CN=N6)F)CN1
InChI: InChI=1S/C24H21FN6O2/c25-22-9-17(31-13-18(33-23(31)32)12-30-8-7-28-29-30)5-6-19(22)15-1-3-16(4-2-15)24(14-26)20-10-27-11-21(20)24/h1-9,18,20-21,27H,10-13H2/t18-,20-,21+,24?/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@H]2CC(=O)[C@H]3[C@@H](N4C(=NC=N4)NC3=C2)C5=CC=CO5
InChI: InChI=1S/C22H22N4O2/c1-13(2)14-5-7-15(8-6-14)16-10-17-20(18(27)11-16)21(19-4-3-9-28-19)26-22(25-17)23-12-24-26/h3-10,12-13,16,20-21H,11H2,1-2H3,(H,23,24,25)/t16-,20+,21+/m1/s1
SMILES: CCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)N1[C@@H]2[C@@H](COC3=CC=CC=C23)C(O1)(C)C
InChI: InChI=1S/C24H37NO3/c1-7-10-16(2)13-17(3)14-18(4)23(26)25-22-19-11-8-9-12-21(19)27-15-20(22)24(5,6)28-25/h8-9,11-12,16-18,20,22H,7,10,13-15H2,1-6H3/t16-,17-,18-,20+,22-/m0/s1
SMILES: COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4O)CO)[C@H]([C@@H]3O)O
InChI: InChI=1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=C(C=C3)C=CC(=O)N(C)C)OC4(O2)CC5=CC=CC=C5C4
InChI: InChI=1S/C37H44N2O9/c1-36(2,3)47-32(42)17-15-28(22-40)38-34(43)27-18-29(45-35(44)24-13-10-23(11-14-24)12-16-31(41)39(4)5)33-30(19-27)46-37(48-33)20-25-8-6-7-9-26(25)21-37/h6-14,16,19,28-30,33,40H,15,17-18,20-22H2,1-5H3,(H,38,43)/t28-,29+,30+,33-/m0/s1
SMILES: C1C=C2[C@@H](CO1)[C@H](C(C(=N)[C@@H]2C#N)(C#N)C#N)C3=CN=CC=C3
InChI: InChI=1S/C17H13N5O/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,13-15,21H,5,8H2/t13-,14-,15-/m1/s1
SMILES: C[C@H]1COCC[C@H]1N[C@@H]2CC[C@](C2)(C(C)OC(=O)C3=CC=CC=C3)C(=O)N4CCN5C(=CC(=CC5=O)C(F)(F)F)C4
InChI: InChI=1S/C30H36F3N3O5/c1-19-18-40-13-9-25(19)34-23-8-10-29(16-23,20(2)41-27(38)21-6-4-3-5-7-21)28(39)35-11-12-36-24(17-35)14-22(15-26(36)37)30(31,32)33/h3-7,14-15,19-20,23,25,34H,8-13,16-18H2,1-2H3/t19-,20?,23+,25+,29-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H](C4)OC(=O)C5(COC(OC5)(C)C)C)C)C
InChI: InChI=1S/C35H60O4/c1-23(2)10-9-11-24(3)28-14-15-29-27-13-12-25-20-26(16-18-34(25,7)30(27)17-19-35(28,29)8)39-31(36)33(6)21-37-32(4,5)38-22-33/h23-30H,9-22H2,1-8H3/t24-,25?,26-,27?,28-,29?,30?,34+,35-/m1/s1
SMILES: CC(C)C1=CC(=C2C(=C1O)O[C@]3([C@@]2(C[C@H](CC3(C)C)O)C)O)C(=O)OC
InChI: InChI=1S/C20H28O6/c1-10(2)12-7-13(17(23)25-6)14-16(15(12)22)26-20(24)18(3,4)8-11(21)9-19(14,20)5/h7,10-11,21-22,24H,8-9H2,1-6H3/t11-,19+,20+/m0/s1