EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(OC(=C1)SCC2=CC=CC=C2)[C@@H]3CCC4([C@H]3CCC(C#CC(=O)OC)O)OCCO4
InChI: InChI=1S/C26H30O6S/c1-18-16-24(33-17-19-6-4-3-5-7-19)32-25(18)21-12-13-26(30-14-15-31-26)22(21)10-8-20(27)9-11-23(28)29-2/h3-7,16,20-22,27H,8,10,12-15,17H2,1-2H3/t20?,21-,22+/m1/s1
SMILES: C[C@@H]1C=C([C@H]2[C@@H]([C@H]1CO[C@H]2C3=CC=CC=C3OC)C)C
InChI: InChI=1S/C18H24O2/c1-11-9-12(2)17-13(3)15(11)10-20-18(17)14-7-5-6-8-16(14)19-4/h5-9,11,13,15,17-18H,10H2,1-4H3/t11-,13-,15+,17+,18+/m1/s1
SMILES: C1[C@@H]([C@H](S[C@@H]1N2C=C(C(=O)NC2=O)F)CO)N=[N+]=[N-]
InChI: InChI=1S/C9H10FN5O3S/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3H2,(H,12,17,18)/t5-,6+,7-/m0/s1
SMILES: CCOC(=O)[C@H]1CN[C@@H](C[C@@H]1C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H23NO2/c1-2-23-20(22)18-14-21-19(16-11-7-4-8-12-16)13-17(18)15-9-5-3-6-10-15/h3-12,17-19,21H,2,13-14H2,1H3/t17-,18+,19+/m1/s1
SMILES: C[C@H](CCC(=C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H36O10/c1-17-14-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-10-8-7-9-11-20)15-22-25(31(17,30)41-29(22,4)5)40-28(35)21-12-13-36-16-21/h7-13,16-17,22-26H,14-15H2,1-6H3/t17-,22-,23+,24+,25-,26+,30-,31-/m1/s1
SMILES: CCC(=O)N(CCC1=CC(=CC=C1)OC)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C29H35IN2O8/c1-4-26(35)32(10-8-18-6-5-7-21(12-18)38-2)23-15-20(29(37)31-9-11-33)16-24(27(23)36)40-28-22(30)13-19(17-34)14-25(28)39-3/h5-7,12-14,16-17,23-24,27,33,36H,4,8-11,15H2,1-3H3,(H,31,37)/t23-,24+,27+/m1/s1
SMILES: CC1=CC2=C(C=C1)N([C@H]3[C@H]2CN(CC3)C)C(=O)C4=CC=CC=C4OC
InChI: InChI=1S/C21H24N2O2/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)21(24)15-6-4-5-7-20(15)25-3/h4-9,12,17,19H,10-11,13H2,1-3H3/t17-,19+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)CCCCCNC(=O)C)CSC5=NC=CN5C
InChI: InChI=1S/C38H46N4O5S/c1-26-34(25-48-38-40-19-20-42(38)3)46-37(47-36(26)30-16-14-28(24-43)15-17-30)33-12-8-11-32(22-33)31-10-7-9-29(21-31)23-41-35(45)13-5-4-6-18-39-27(2)44/h7-12,14-17,19-22,26,34,36-37,43H,4-6,13,18,23-25H2,1-3H3,(H,39,44)(H,41,45)/t26-,34+,36+,37+/m1/s1
SMILES: C[C@H](CCCN(C)CC1=CC=CC=C1)[C@H]2CCC3[C@@]2([C@H](CC4C3[C@@H](CC5[C@@]4(CC[C@H](C5)OCCCCN)C)OCCCCN)OCCCCN)C
InChI: InChI=1S/C44H78N4O3/c1-33(15-14-25-48(4)32-34-16-6-5-7-17-34)37-18-19-38-42-39(31-41(44(37,38)3)51-28-13-10-24-47)43(2)21-20-36(49-26-11-8-22-45)29-35(43)30-40(42)50-27-12-9-23-46/h5-7,16-17,33,35-42H,8-15,18-32,45-47H2,1-4H3/t33-,35?,36-,37-,38?,39?,40-,41+,42?,43+,44-/m1/s1
SMILES: C[C@@H]1C[C@@]2([C@]3([C@@H](O1)OC4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)NC(=O)CS2=O
InChI: InChI=1S/C31H39NO10S/c1-16-11-30(32-24(34)14-43(30)38)31(37)26(40-16)41-22-10-18-3-4-21-20(28(18,15-33)12-23(22)42-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)39-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34)/t16-,19-,20+,21-,22?,23-,26+,27-,28-,29+,30-,31-,43?/m1/s1
SMILES: CC(=O)N(CC#C)C1=C(C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)CO
InChI: InChI=1S/C26H37NO3/c1-6-13-27(17(2)29)24-18(16-28)14-23-21-8-7-19-15-20(30-5)9-11-25(19,3)22(21)10-12-26(23,24)4/h1,7,20-23,28H,8-16H2,2-5H3/t20-,21+,22-,23-,25-,26-/m0/s1
SMILES: CCOC(=O)C1=C(NC(=O)[C@H]([C@H]1C2=CC=C(C=C2)[N+](=O)[O-])C#N)C
InChI: InChI=1S/C16H15N3O5/c1-3-24-16(21)13-9(2)18-15(20)12(8-17)14(13)10-4-6-11(7-5-10)19(22)23/h4-7,12,14H,3H2,1-2H3,(H,18,20)/t12-,14+/m0/s1
SMILES: COC(=O)C1=C[C@H]([C@@H]([C@@H]([C@H]1O)O)O)OC(=C)C(=O)OC
InChI: InChI=1S/C12H16O8/c1-5(11(16)18-2)20-7-4-6(12(17)19-3)8(13)10(15)9(7)14/h4,7-10,13-15H,1H2,2-3H3/t7-,8+,9+,10-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC2=C3C4=C(CCC4)SC3=NC(=N2)C5=CN=CC=C5
InChI: InChI=1S/C22H26N4S/c1-13-6-3-9-17(14(13)2)24-21-19-16-8-4-10-18(16)27-22(19)26-20(25-21)15-7-5-11-23-12-15/h5,7,11-14,17H,3-4,6,8-10H2,1-2H3,(H,24,25,26)/t13-,14-,17-/m1/s1
SMILES: CC(C)[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCCOC)[C@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O
InChI: InChI=1S/C20H24ClN3O4/c1-10(2)16-14-15(18(26)24(17(14)25)7-4-8-28-3)20(23-16)12-9-11(21)5-6-13(12)22-19(20)27/h5-6,9-10,14-16,23H,4,7-8H2,1-3H3,(H,22,27)/t14-,15-,16-,20+/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NCC2=NC3=CC=CC=C3N2)C4=COC5=CC=CC=C5C4=O)CCCO
InChI: InChI=1S/C28H29N3O6/c1-2-35-28-17(9-7-13-32)19(20-16-36-23-12-6-3-8-18(23)26(20)33)14-24(37-28)27(34)29-15-25-30-21-10-4-5-11-22(21)31-25/h3-6,8,10-12,14,16-17,19,28,32H,2,7,9,13,15H2,1H3,(H,29,34)(H,30,31)/t17-,19-,28+/m1/s1
SMILES: C[C@@H]1C[C@@H](C2C(=C1C=O)[C@@]([C@@H](C2(C)C)OC(=O)C)(C)C=O)OC(=O)C
InChI: InChI=1S/C19H26O6/c1-10-7-14(24-11(2)22)16-15(13(10)8-20)19(6,9-21)17(18(16,4)5)25-12(3)23/h8-10,14,16-17H,7H2,1-6H3/t10-,14+,16?,17-,19-/m1/s1
SMILES: CC1(C2CCC1(CC2)[C@@H]3[C@@H](C3=O)C45CCC(C4(C)C)CC5)C
InChI: InChI=1S/C21H32O/c1-18(2)13-5-9-20(18,10-6-13)15-16(17(15)22)21-11-7-14(8-12-21)19(21,3)4/h13-16H,5-12H2,1-4H3/t13?,14?,15-,16+,20?,21?
SMILES: CN1C(=O)[C@@]2(C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]([C@@]2(C1=O)Cl)C6=CC(=CC=C6)O)Cl
InChI: InChI=1S/C25H20Cl2N4O5/c1-28-20(33)24(26)13-18-17(19(25(24,27)21(28)34)14-6-5-9-16(32)12-14)10-11-29-22(35)30(23(36)31(18)29)15-7-3-2-4-8-15/h2-10,12,18-19,32H,11,13H2,1H3/t18-,19+,24-,25+/m1/s1
SMILES: C[C@@H]1C(=O)[C@@H]2C(=C(C(=O)O[C@@]23CC4C(C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C6[C@]3([C@]1(CC6)O)C)C)C
InChI: InChI=1S/C28H36O7/c1-13-14(2)23(32)35-28-12-18-16(11-20(30)27(34)9-6-7-19(29)24(18,27)4)17-8-10-26(33,25(17,28)5)15(3)22(31)21(13)28/h6-7,15-18,20-21,30,33-34H,8-12H2,1-5H3/t15-,16?,17?,18?,20-,21+,24+,25+,26-,27+,28+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2CC2(C3=CC=CC=C3)C4=CC=CC=C4)C(C)C
InChI: InChI=1S/C26H32O2/c1-18(2)22-15-14-19(3)16-24(22)28-25(27)23-17-26(23,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3/t19-,22+,23-,24-/m1/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br
InChI: InChI=1S/C25H17Br2NO2/c26-24-16-10-4-5-11-17(16)25(27,19-13-7-6-12-18(19)24)21-20(24)22(29)28(23(21)30)14-15-8-2-1-3-9-15/h1-13,20-21H,14H2/t20-,21-,24?,25?/m1/s1
SMILES: CCOC(=O)[C@@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC5([C@H](C3)C(=C)C4)OCCO5)COCC6=CC=CC=C6)C)C
InChI: InChI=1S/C31H42O5/c1-5-34-27(32)29(4)13-9-12-28(3)25-18-31(35-14-15-36-31)23-17-30(25,16-21(23)2)24(26(28)29)20-33-19-22-10-7-6-8-11-22/h6-8,10-11,23-26H,2,5,9,12-20H2,1,3-4H3/t23-,24+,25+,26+,28+,29-,30-/m1/s1
SMILES: CN(C)S(=O)(=O)C1=CC(=C(C=C1)OC)NC(=O)CN2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C20H31N3O4S/c1-22(2)28(25,26)16-10-11-19(27-3)17(13-16)21-20(24)14-23-12-6-8-15-7-4-5-9-18(15)23/h10-11,13,15,18H,4-9,12,14H2,1-3H3,(H,21,24)/t15-,18+/m1/s1
SMILES: CON=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)C6=CC=CC=C6)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)CCC7CCCC7
InChI: InChI=1S/C52H68N2O9/c1-3-31-61-52-48(54(27-32-60-33-30-57)49(58)26-19-37-13-7-8-14-37)36-46(53-59-2)44-34-40(17-9-11-28-55)43(18-10-12-29-56)50(51(44)52)45-35-42(24-25-47(45)63-52)62-41-22-20-39(21-23-41)38-15-5-4-6-16-38/h3-6,15-16,20-25,34-35,37,40,43,48,50-51,55-57H,1,7-14,17-19,26-33,36H2,2H3/t40-,43+,48-,50+,51+,52+/m0/s1
SMILES: C[C@]12CCC[C@@]3([C@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4C[NH+]5CCN(CC5)C6=NC=CC=N6)CO3
InChI: InChI=1S/C23H32N4O3/c1-22-4-2-5-23(15-29-23)19(22)12-16-17(20(28)30-18(16)13-22)14-26-8-10-27(11-9-26)21-24-6-3-7-25-21/h3,6-7,16-19H,2,4-5,8-15H2,1H3/p+1/t16-,17-,18-,19+,22-,23+/m1/s1
SMILES: C[C@@]1(N2[C@@H](C[C@H]([C@@H](C2=O)C(=O)OCC3=CC=CC=C3)N(CC4=CC=CC=C4)OCC5=CC=CC=C5)CO1)C6=CC=CC=C6
InChI: InChI=1S/C36H36N2O5/c1-36(30-20-12-5-13-21-30)38-31(26-42-36)22-32(33(34(38)39)35(40)41-24-28-16-8-3-9-17-28)37(23-27-14-6-2-7-15-27)43-25-29-18-10-4-11-19-29/h2-21,31-33H,22-26H2,1H3/t31-,32+,33-,36-/m0/s1
SMILES: CCC(=O)O[C@@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]([C@@H]3C[C@@H]([C@]2(OC4=C1C(=O)OC(=C4)C5=CN=CC=C5)C)OC(=O)C)(C)COC(=O)C)OC(=O)C)C
InChI: InChI=1S/C34H41NO11/c1-8-27(39)45-29-28-23(14-22(44-31(28)40)21-10-9-13-35-16-21)46-34(7)26(43-20(4)38)15-24-32(5,30(29)34)12-11-25(42-19(3)37)33(24,6)17-41-18(2)36/h9-10,13-14,16,24-26,29-30H,8,11-12,15,17H2,1-7H3/t24-,25+,26+,29+,30-,32+,33+,34-/m1/s1
SMILES: COC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOC4CCCCO4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OC8=CC=C(C=C8)C9=CC=CC=C9)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C57H64N2O9/c1-3-33-65-57-52(59(56(62)63-2)38-43-21-15-20-41-18-7-8-22-46(41)43)37-50(58-68-53-24-11-14-34-64-53)48-35-42(19-9-12-31-60)47(23-10-13-32-61)54(55(48)57)49-36-45(29-30-51(49)67-57)66-44-27-25-40(26-28-44)39-16-5-4-6-17-39/h3-8,15-18,20-22,25-30,35-36,42,47,52-55,60-61H,1,9-14,19,23-24,31-34,37-38H2,2H3/t42-,47+,52-,53?,54+,55+,57+/m0/s1
SMILES: CC(C1=C/C(=C/N[C@H]2[C@@H](CCCC2)N/C=C/3\C(=O)C(=CC(=C3)C(C)(C)C)C(C)(C)C)/C(=O)C(=C1)C(C)(C)C)(C)C.N#[Mn]
InChI: InChI=1S/C36H54N2O2.Mn.N/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;/b23-21-,24-22-;;/t29-,30-;;/m1../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)OCCN6CC6)OCC=C)CCCCO)CCCCO)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C48H58N4O9/c1-3-28-59-48-44(50(2)45(55)22-17-34-15-18-37(19-16-34)52(56)57)32-42(49-60-33-35-11-5-4-6-12-35)40-30-36(13-7-9-26-53)39(14-8-10-27-54)46(47(40)48)41-31-38(20-21-43(41)61-48)58-29-25-51-23-24-51/h3-6,11-12,15-22,30-31,36,39,44,46-47,53-54H,1,7-10,13-14,23-29,32-33H2,2H3/t36-,39+,44-,46+,47+,48+/m0/s1
SMILES: CCN(CC)C(=O)OC1=C2C(=CC3=C1OCO3)[C@H]4[C@H]([C@H]5[C@@H]([C@H]([C@@H]4OC(=O)C)O[Si](C)(C)C(C)(C)C)OC(O5)(C)C)N(C2=O)C(=O)OC(C)(C)C
InChI: InChI=1S/C35H52N2O12Si/c1-14-36(15-2)31(40)45-26-22-19(16-20-24(26)43-17-42-20)21-23(37(30(22)39)32(41)48-33(4,5)6)27-28(47-35(10,11)46-27)29(25(21)44-18(3)38)49-50(12,13)34(7,8)9/h16,21,23,25,27-29H,14-15,17H2,1-13H3/t21-,23+,25+,27-,28-,29-/m0/s1
SMILES: CCCN1C[C@@H]([C@@H](C1)NC(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=C3C(C)C)C(=O)NO
InChI: InChI=1S/C26H33N5O3/c1-4-13-30-15-20(26(33)29-34)22(16-30)28-25(32)19-11-9-18(10-12-19)14-31-23-8-6-5-7-21(23)27-24(31)17(2)3/h5-12,17,20,22,34H,4,13-16H2,1-3H3,(H,28,32)(H,29,33)/t20-,22+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC(=O)NC1CC1)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C17H23N3O6/c1-9(20-14(22)11-4-2-3-5-12(11)15(20)23)16(24)26-8-13(21)19-17(25)18-10-6-7-10/h9-12H,2-8H2,1H3,(H2,18,19,21,25)/t9-,11-,12+/m0/s1
SMILES: CN1[C@@H]2CCC1C[C@@H]([C@H]2COCC3CC3)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C19H25Cl2NO/c1-22-14-5-7-19(22)16(11-23-10-12-2-3-12)15(9-14)13-4-6-17(20)18(21)8-13/h4,6,8,12,14-16,19H,2-3,5,7,9-11H2,1H3/t14?,15-,16-,19-/m1/s1
SMILES: C[C@H](C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])NC(=O)[C@@H]3CSCN3
InChI: InChI=1S/C13H20N4O7S/c1-6(15-13(19)8-4-25-5-14-8)12(18)16-7-2-22-11-9(24-17(20)21)3-23-10(7)11/h6-11,14H,2-5H2,1H3,(H,15,19)(H,16,18)/t6-,7+,8+,9+,10-,11-/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)C(Cl)(Cl)Cl)CSC4=NN=NN4C
InChI: InChI=1S/C23H24Cl3N5O4S/c1-13-18(12-36-22-28-29-30-31(22)2)34-20(35-19(13)15-8-6-14(11-32)7-9-15)16-4-3-5-17(10-16)27-21(33)23(24,25)26/h3-10,13,18-20,32H,11-12H2,1-2H3,(H,27,33)/t13-,18+,19+,20+/m1/s1
SMILES: CCCN1C(=C(C(=O)N(C1=O)C)C(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)N
InChI: InChI=1S/C19H30N4O3/c1-3-9-23-17(20)16(18(25)21(2)19(23)26)15(24)12-22-10-8-13-6-4-5-7-14(13)11-22/h13-14H,3-12,20H2,1-2H3/t13-,14+/m0/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@]3(CCC(=O)C4)C)C)O
InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14,16-18,24H,4-12H2,1-3H3/t14-,16+,17-,18-,19+,20-,21-/m0/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)NCC2=CC=C(C=C2)I)N3C=CC(=O)NC3=O)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI: InChI=1S/C47H53IN5O10P/c1-31(2)53(32(3)4)64(60-28-10-26-49)63-42-40(61-44(52-27-25-41(54)51-45(52)55)43(42)62-46(56)50-29-33-13-19-37(48)20-14-33)30-59-47(34-11-8-7-9-12-34,35-15-21-38(57-5)22-16-35)36-17-23-39(58-6)24-18-36/h7-9,11-25,27,31-32,40,42-44H,10,28-30H2,1-6H3,(H,50,56)(H,51,54,55)/t40-,42-,43-,44-,64?/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](OC([C@@H]1OC(=O)C)OC(=O)C)C[C@H](CC=C)N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C30H35NO9/c1-5-12-25(17-26-27(37-20(2)32)28(38-21(3)33)29(40-26)39-22(4)34)31(18-23-13-8-6-9-14-23)30(35)36-19-24-15-10-7-11-16-24/h5-11,13-16,25-29H,1,12,17-19H2,2-4H3/t25-,26+,27+,28+,29?/m0/s1
SMILES: CC1=C([C@@H]([C@@H]2C(=N1)CCCC2=O)C3=CC(=C(C(=C3)OC)O)[N+](=O)[O-])C(=O)OC4CCCCCC4
InChI: InChI=1S/C25H30N2O7/c1-14-21(25(30)34-16-8-5-3-4-6-9-16)22(23-17(26-14)10-7-11-19(23)28)15-12-18(27(31)32)24(29)20(13-15)33-2/h12-13,16,22-23,29H,3-11H2,1-2H3/t22-,23+/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)OS(=O)(=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C37H35N3O11S/c1-24-22-39(36(42)38-35(24)41)34-21-32(51-52(45,46)31-19-13-28(14-20-31)40(43)44)33(50-34)23-49-37(25-7-5-4-6-8-25,26-9-15-29(47-2)16-10-26)27-11-17-30(48-3)18-12-27/h4-20,22,32-34H,21,23H2,1-3H3,(H,38,41,42)/t32-,33-,34-/m1/s1
SMILES: CC1C(C(CC(O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O
InChI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17?,19-,20?,21?,22?,23?,25?,26?,27+,28-,29-,30-/m0/s1
SMILES: CC(C(C)(C)C)NCC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@]3([C@H](O3)CC=C(C)C)C
InChI: InChI=1S/C24H41NO5/c1-15(2)9-10-18-23(7,30-18)21-20(27-8)17(11-12-24(21)14-28-24)29-19(26)13-25-16(3)22(4,5)6/h9,16-18,20-21,25H,10-14H2,1-8H3/t16?,17-,18-,20-,21-,23-,24+/m1/s1
SMILES: CC(C)(C)[C@@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O
InChI: InChI=1S/C21H26N2O3S/c1-21(2,3)12-8-9-13-16(11-22)19(27-17(13)10-12)23-18(24)14-6-4-5-7-15(14)20(25)26/h4-5,12,14-15H,6-10H2,1-3H3,(H,23,24)(H,25,26)/t12-,14-,15+/m1/s1
SMILES: CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CC[C@@H]([C@H]2C(=O)O)SS1)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)C
InChI: InChI=1S/C30H37N5O7S2/c1-30(2)25(34-26(38)20(31)14-18-8-10-19(36)11-9-18)27(39)32-16-23(37)33-21(15-17-6-4-3-5-7-17)28(40)35-13-12-22(43-44-30)24(35)29(41)42/h3-11,20-22,24-25,36H,12-16,31H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)(H,41,42)/t20-,21-,22-,24-,25-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)N(C[C@@H]2CC[C@H]([C@H](O2)OC)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
InChI: InChI=1S/C23H25F3N4O7/c1-14(15-6-4-3-5-7-15)28(22(31)23(24,25)26)13-17-9-11-19(21(36-2)37-17)27-18-10-8-16(29(32)33)12-20(18)30(34)35/h3-8,10,12,14,17,19,21,27H,9,11,13H2,1-2H3/t14-,17+,19-,21+/m1/s1
SMILES: C[C@H](COCC1=CC=CC=C1)[C@H]2CCO[C@H]2CCC3=CC=CC=C3
InChI: InChI=1S/C22H28O2/c1-18(16-23-17-20-10-6-3-7-11-20)21-14-15-24-22(21)13-12-19-8-4-2-5-9-19/h2-11,18,21-22H,12-17H2,1H3/t18-,21-,22+/m1/s1
SMILES: C1[C@@H]2CON([C@@H]2C3=C(O1)C=CC4=CC=CC=C43)C(=O)N
InChI: InChI=1S/C15H14N2O3/c16-15(18)17-14-10(8-20-17)7-19-12-6-5-9-3-1-2-4-11(9)13(12)14/h1-6,10,14H,7-8H2,(H2,16,18)/t10-,14+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=S)NCCC[NH+]2CCOCC2
InChI: InChI=1S/C17H33N5OS2/c1-13-5-3-6-15(14(13)2)19-17(25)21-20-16(24)18-7-4-8-22-9-11-23-12-10-22/h13-15H,3-12H2,1-2H3,(H2,18,20,24)(H2,19,21,25)/p+1/t13-,14-,15-/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)Cl)C5=CN=CC=C5
InChI: InChI=1S/C22H15Cl2N3O3/c23-16-9-8-15(11-17(16)24)26-21(28)18-19(13-5-4-10-25-12-13)27(30-20(18)22(26)29)14-6-2-1-3-7-14/h1-12,18-20H/t18-,19-,20+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]([C@]2(C3=CC=CC=C3)[C@@H](C)O)C(=O)OC
InChI: InChI=1S/C20H22O3/c1-13-9-11-15(12-10-13)17-18(19(22)23-3)20(17,14(2)21)16-7-5-4-6-8-16/h4-12,14,17-18,21H,1-3H3/t14-,17-,18+,20+/m1/s1
SMILES: CC[C@@]1([C@H]([C@]12C=CC3=CC=CC=C23)C(=O)OCC4=CC(=CC=C4)OC5=CC=CC=C5)C
InChI: InChI=1S/C28H26O3/c1-3-27(2)25(28(27)17-16-21-11-7-8-15-24(21)28)26(29)30-19-20-10-9-14-23(18-20)31-22-12-5-4-6-13-22/h4-18,25H,3,19H2,1-2H3/t25-,27-,28-/m1/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C(=CC=C8)N=C=S
InChI: InChI=1S/C27H25N3O3S/c31-19-7-6-15-10-20-27(32)11-17-16-2-1-3-18(28-13-34)22(16)29-23(17)25-26(27,21(15)24(19)33-25)8-9-30(20)12-14-4-5-14/h1-3,6-7,14,20,25,29,31-32H,4-5,8-12H2/t20-,25-,26-,27+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC2=CC=C(C=C2)C(=O)N
InChI: InChI=1S/C18H26N2O3/c1-11-5-4-6-16(12(11)2)20-18(22)13(3)23-15-9-7-14(8-10-15)17(19)21/h7-13,16H,4-6H2,1-3H3,(H2,19,21)(H,20,22)/t11-,12+,13+,16+/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C4=CC=CC=C4C=C3)C5=CC=CC6=CC=CC=C65
InChI: InChI=1S/C26H21N/c1-3-10-19-17(7-1)9-5-13-22(19)26-23-14-6-12-21(23)25-20-11-4-2-8-18(20)15-16-24(25)27-26/h1-13,15-16,21,23,26-27H,14H2/t21-,23+,26-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C20H22N2O7/c23-17(21-8-12-5-6-15-16(7-12)29-11-28-15)10-27-18(24)9-22-19(25)13-3-1-2-4-14(13)20(22)26/h5-7,13-14H,1-4,8-11H2,(H,21,23)/t13-,14+
SMILES: C=CCO[C@]12C[C@@H]3[C@H]([C@H]1O)[C@H]([C@@H]2O)N(O3)CC4=CC=CC=C4
InChI: InChI=1S/C17H21NO4/c1-2-8-21-17-9-12-13(15(17)19)14(16(17)20)18(22-12)10-11-6-4-3-5-7-11/h2-7,12-16,19-20H,1,8-10H2/t12-,13+,14-,15-,16+,17-/m1/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)NC9=CC=CC=C9)O
InChI: InChI=1S/C45H36ClFN4O6/c1-57-32-19-20-34(38(52)23-32)40-33-21-22-35-39(43(55)50(41(35)53)31-17-15-29(16-18-31)48-28-5-3-2-4-6-28)36(33)24-37-42(54)51(49-30-13-11-27(47)12-14-30)44(56)45(37,40)25-7-9-26(46)10-8-25/h2-21,23,35-37,39-40,48-49,52H,22,24H2,1H3/t35-,36+,37-,39-,40+,45+/m0/s1
SMILES: C1[C@@H]([C@H]([C@H]2[C@H](N1C(=O)OCC3=CC=CC=C3)CO[C@H](O2)C4=CC=CC=C4)O)N=[N+]=[N-]
InChI: InChI=1S/C21H22N4O5/c22-24-23-16-11-25(21(27)29-12-14-7-3-1-4-8-14)17-13-28-20(30-19(17)18(16)26)15-9-5-2-6-10-15/h1-10,16-20,26H,11-13H2/t16-,17+,18+,19+,20+/m0/s1
SMILES: C[C@]12[C@@H]3C[C@H]([C@]1([C@H]4[C@@H]2[C@H]5C[C@@H]4C6=C(C7=CC8=CC=CC=C8C=C7C(=C56)OC)OC)C)[C@@H]9[C@H]3[C@@H]1C=C[C@H]9C1(OC)OC
InChI: InChI=1S/C37H40O4/c1-35-25-16-26(30-24-12-11-23(29(25)30)37(24,40-5)41-6)36(35,2)32-22-15-21(31(32)35)27-28(22)34(39-4)20-14-18-10-8-7-9-17(18)13-19(20)33(27)38-3/h7-14,21-26,29-32H,15-16H2,1-6H3/t21-,22+,23-,24+,25+,26-,29-,30+,31-,32+,35+,36-
SMILES: C[C@H]1CCCC[C@H]1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C
InChI: InChI=1S/C19H30N2O4S2/c1-15-11-13-21(14-12-15)27(24,25)18-9-7-17(8-10-18)26(22,23)20-19-6-4-3-5-16(19)2/h7-10,15-16,19-20H,3-6,11-14H2,1-2H3/t16-,19+/m0/s1
SMILES: C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O[C@@H]3[C@@H](N4CCC3CC4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C30H35NO4/c1-28(2)29(3)16-17-30(28,35-26(29)32)27(33)34-25-22-14-18-31(19-15-22)24(25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-25H,14-19H2,1-3H3/t24-,25-,29+,30-/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)C4=CC=CC=C4CNC(=O)[C@H](C)OC(=O)C)CSC5=NC6=CC=CC=C6S5
InChI: InChI=1S/C38H38N2O6S2/c1-23-33(22-47-38-40-32-10-6-7-11-34(32)48-38)45-37(46-35(23)28-14-12-26(21-41)13-15-28)29-18-16-27(17-19-29)31-9-5-4-8-30(31)20-39-36(43)24(2)44-25(3)42/h4-19,23-24,33,35,37,41H,20-22H2,1-3H3,(H,39,43)/t23-,24+,33+,35+,37+/m1/s1
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N3CC[C@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C20H23ClN2O2/c1-13-18(19(22-25-13)16-8-4-5-9-17(16)21)20(24)23-11-10-14-6-2-3-7-15(14)12-23/h4-5,8-9,14-15H,2-3,6-7,10-12H2,1H3/t14-,15-/m1/s1
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OC(=C5CNCC6=CC=CC=C6)Br
InChI: InChI=1S/C37H44BrN3O8S/c1-24(2)21-41(50(44,45)27-13-14-33-29(18-27)30(35(38)48-33)20-39-19-26-11-7-4-8-12-26)22-32(42)31(17-25-9-5-3-6-10-25)40-37(43)49-34-23-47-36-28(34)15-16-46-36/h3-14,18,24,28,31-32,34,36,39,42H,15-17,19-23H2,1-2H3,(H,40,43)/t28-,31-,32+,34?,36+/m0/s1
SMILES: C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC5=C(C4)NC6=C5C=C(C=C6)C(C)C)C)C
InChI: InChI=1S/C36H55N/c1-22(2)9-8-10-24(5)30-14-15-31-27-13-12-26-20-34-29(21-36(26,7)32(27)17-18-35(30,31)6)28-19-25(23(3)4)11-16-33(28)37-34/h11,16,19,22-24,26-27,30-32,37H,8-10,12-15,17-18,20-21H2,1-7H3/t24-,26-,27+,30+,31-,32+,35+,36-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(C(F)(F)F)O)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C16H19F3N2O6/c1-4-27-13(22)11-12(8-5-6-9(25-2)10(7-8)26-3)20-14(23)21-15(11,24)16(17,18)19/h5-7,11-12,24H,4H2,1-3H3,(H2,20,21,23)/t11-,12+,15+/m0/s1
SMILES: CC1=CC(=C(C=C1C)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N)C
InChI: InChI=1S/C45H55N2O7P/c1-30(2)47(31(3)4)55(52-25-13-24-46)54-43-42-41(40-27-33(6)32(5)26-34(40)7)53-44(43,28-50-42)29-51-45(35-14-11-10-12-15-35,36-16-20-38(48-8)21-17-36)37-18-22-39(49-9)23-19-37/h10-12,14-23,26-27,30-31,41-43H,13,25,28-29H2,1-9H3/t41-,42-,43-,44+,55?/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+].[Na+]
InChI: InChI=1S/C21H34O9S2.2Na/c1-12(22)15-4-5-16-14-11-19(30-32(26,27)28)18-10-13(29-31(23,24)25)6-8-21(18,3)17(14)7-9-20(15,16)2;;/h13-19H,4-11H2,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/t13-,14-,15+,16-,17-,18+,19-,20+,21+;;/m0../s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C18H14ClFN4O4/c1-9-15(17(25)22-13-5-3-2-4-12(13)20)16(23-18(26)21-9)10-6-7-11(19)14(8-10)24(27)28/h2-8,15-16H,1H2,(H,22,25)(H2,21,23,26)/t15-,16+/m1/s1
SMILES: CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H24N2O4/c1-13-8-10-22(11-9-13)17-7-6-14(21(26)27)12-18(17)23-19(24)15-4-2-3-5-16(15)20(23)25/h2-3,6-7,12-13,15-16H,4-5,8-11H2,1H3,(H,26,27)/t15-,16+
SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)N(N=N2)[C@@H]3CCCC[C@H]3O
InChI: InChI=1S/C16H25N5O3/c1-3-9-19-14-13(15(23)20(10-4-2)16(19)24)21(18-17-14)11-7-5-6-8-12(11)22/h11-12,22H,3-10H2,1-2H3/t11-,12-/m1/s1
SMILES: C[C@@]12CC[C@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC(=CC5=CC=CC=C5F)C4=O)C)O
InChI: InChI=1S/C26H31FO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/t19-,20-,21+,22-,25-,26-/m1/s1
SMILES: CC(C)[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CS(=O)(=O)O
InChI: InChI=1S/C35H39N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,27-,28-,29+,34-,35+;/m1./s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CC(=C[C@]([C@H]1OC)(C=C)OC(=O)CI)C(=O)OC
InChI: InChI=1S/C19H31IO6Si/c1-9-19(25-15(21)12-20)11-13(17(22)24-6)10-14(16(19)23-5)26-27(7,8)18(2,3)4/h9,11,14,16H,1,10,12H2,2-8H3/t14-,16+,19+/m1/s1
SMILES: CC(=C)[C@@]1([C@@H]2CC[C@H]1C3=C[N+](=NC=C23)[O-])N4C(=O)N(C(=O)N4)C5=CC=CC=C5
InChI: InChI=1S/C20H19N5O3/c1-12(2)20(16-8-9-17(20)15-11-23(28)21-10-14(15)16)25-19(27)24(18(26)22-25)13-6-4-3-5-7-13/h3-7,10-11,16-17H,1,8-9H2,2H3,(H,22,26)/t16-,17+,20+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)Br)Cl
InChI: InChI=1S/C24H18BrClN2O3/c1-14-7-12-18(13-19(14)26)27-23(29)20-21(15-8-10-16(25)11-9-15)28(31-22(20)24(27)30)17-5-3-2-4-6-17/h2-13,20-22H,1H3/t20-,21-,22-/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)OC5=CC=C(C=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H21NO4/c30-26-24-20-6-7-21(16-20)25(24)27(31)29(26)22-12-8-19(9-13-22)28(32)33-23-14-10-18(11-15-23)17-4-2-1-3-5-17/h1-15,20-21,24-25H,16H2/t20-,21+,24+,25-