EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NS(=O)(=O)C2=CC=C(C=C2)C(=O)C
InChI: InChI=1S/C16H23NO3S/c1-11-5-4-6-16(12(11)2)17-21(19,20)15-9-7-14(8-10-15)13(3)18/h7-12,16-17H,4-6H2,1-3H3/t11-,12+,16-/m0/s1
SMILES: COC(=O)[C@@]1(CCC=C2[C@@H]1O[C@@H]([C@@H](C2)OCC3=CC=CC=C3)COCC4=CC=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C26H29NO7/c1-31-25(28)26(27(29)30)14-8-13-21-15-22(33-17-20-11-6-3-7-12-20)23(34-24(21)26)18-32-16-19-9-4-2-5-10-19/h2-7,9-13,22-24H,8,14-18H2,1H3/t22-,23-,24+,26+/m1/s1
SMILES: CCCN1[C@H]2C=C[C@@](C1=O)([C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4)C
InChI: InChI=1S/C19H20N2O3/c1-3-11-20-13-9-10-19(2,18(20)24)15-14(13)16(22)21(17(15)23)12-7-5-4-6-8-12/h4-10,13-15H,3,11H2,1-2H3/t13-,14+,15-,19+/m0/s1
SMILES: C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]([C@@H]([C@@H](CO)O)O)[C@H](C(=O)O)O)O)O)O)O
InChI: InChI=1S/C12H22O12/c13-1-3(15)5(16)10(9(20)11(21)22)24-12-8(19)7(18)6(17)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1
SMILES: C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)OC(=O)NC4=CC=C(C=C4)[N+](=O)[O-])/C
InChI: InChI=1S/C35H39N5O10/c1-21(2)32-23(4)9-14-30(42)36-15-5-7-22(3)17-27(49-35(45)37-24-10-12-25(13-11-24)40(46)47)18-26(41)19-31-38-28(20-48-31)33(43)39-16-6-8-29(39)34(44)50-32/h5,7-14,17,20-21,23,27,32H,6,15-16,18-19H2,1-4H3,(H,36,42)(H,37,45)/b7-5+,14-9+,22-17+/t23-,27-,32-/m1/s1
SMILES: CC1=CC=C(C=C1)S[C@@H]2[C@H](C[C@H]([C@@H]2Cl)S(=O)(=O)C3=CC=C(C=C3)C)Cl
InChI: InChI=1S/C19H20Cl2O2S2/c1-12-3-7-14(8-4-12)24-19-16(20)11-17(18(19)21)25(22,23)15-9-5-13(2)6-10-15/h3-10,16-19H,11H2,1-2H3/t16-,17+,18-,19+/m0/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=CC=C5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)SCCC7=NC=CN=C7)OCC=C)OC
InChI: InChI=1S/C49H58N4O9S/c1-4-25-59-49-45(63-26-20-35-31-50-21-22-51-35)30-42(53-60-32-33-12-6-5-7-13-33)39-27-34(14-8-10-23-54)38(15-9-11-24-55)46(47(39)49)40-28-37(17-19-43(40)62-49)61-48(56)52-41-18-16-36(57-2)29-44(41)58-3/h4-7,12-13,16-19,21-22,27-29,31,34,38,45-47,54-55H,1,8-11,14-15,20,23-26,30,32H2,2-3H3,(H,52,56)/t34-,38+,45-,46+,47+,49+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)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
InChI: InChI=1S/C40H71N13O10S/c1-22(2)16-24(18-31(55)53-63)36(59)50-27(17-23(3)4)38(61)49-26(11-9-15-45-39(42)43)37(60)47-19-32(56)46-20-33(57)48-25(35(41)58)10-7-8-14-44-30(54)13-6-5-12-29-34-28(21-64-29)51-40(62)52-34/h22-29,34,63H,5-21H2,1-4H3,(H2,41,58)(H,44,54)(H,46,56)(H,47,60)(H,48,57)(H,49,61)(H,50,59)(H,53,55)(H4,42,43,45)(H2,51,52,62)/t24?,25-,26-,27-,28-,29-,34-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3N(C2=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H17ClN2O4S/c1-25-15-8-6-14(7-9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1
SMILES: CCNC(=O)NCC1=CC=C(C=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN(C)[C@@H](C)[C@@H](C4=CC=CC=C4)O
InChI: InChI=1S/C33H43N3O5/c1-5-34-33(39)35-19-24-11-17-28(18-12-24)32-40-29(20-36(4)23(3)30(38)26-9-7-6-8-10-26)22(2)31(41-32)27-15-13-25(21-37)14-16-27/h6-18,22-23,29-32,37-38H,5,19-21H2,1-4H3,(H2,34,35,39)/t22-,23-,29+,30-,31+,32+/m0/s1
SMILES: C1=CC(=C(C=C1F)F)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C17H17F2N5O4/c18-9-2-1-8(10(19)3-9)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1
SMILES: CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@]([C@H]2O)(C45[C@H]3CC[C@H]([C@H]4OC(=O)C)C(=C)[C@H]5O)O)(C)C
InChI: InChI=1S/C24H34O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,18(11)27)20(14)32-13(3)26)19(28)17(22)21(4,5)9-8-16(22)31-12(2)25/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18+,19-,20+,22+,23?,24-/m0/s1
SMILES: C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=C(C=C(C=C4)N)C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC
InChI: InChI=1S/C28H27N5O3/c1-28-26(35-3)17(30-2)11-20(36-28)32-18-9-8-13(29)10-15(18)22-23-16(12-31-27(23)34)21-14-6-4-5-7-19(14)33(28)25(21)24(22)32/h4-10,17,20,26,30H,11-12,29H2,1-3H3,(H,31,34)/t17-,20-,26-,28+/m1/s1
SMILES: C[C@H](CCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C23H40O5S/c1-14(8-11-29(26,27)28)17-4-5-18-21-19(7-10-23(17,18)3)22(2)9-6-16(24)12-15(22)13-20(21)25/h14-21,24-25H,4-13H2,1-3H3,(H,26,27,28)/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1
SMILES: C1CCC(CC1)CC(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@H]3S2)CC4=CC=CC=C4
InChI: InChI=1S/C20H26N2O3S2/c23-19(11-15-7-3-1-4-8-15)21-20-22(12-16-9-5-2-6-10-16)17-13-27(24,25)14-18(17)26-20/h2,5-6,9-10,15,17-18H,1,3-4,7-8,11-14H2/t17-,18-/m1/s1
SMILES: CN1CC[C@H]([C@@H](C1)C2=CC=CC=C2)OC3=CC(=CC=C3)Cl.Cl
InChI: InChI=1S/C18H20ClNO.ClH/c1-20-11-10-18(21-16-9-5-8-15(19)12-16)17(13-20)14-6-3-2-4-7-14;/h2-9,12,17-18H,10-11,13H2,1H3;1H/t17-,18+;/m0./s1
SMILES: CC1=C(C[C@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)[O-])C
InChI: InChI=1S/C22H22ClNO4/c1-13-11-19(20(22(26)27)12-14(13)2)21(25)24-16-5-9-18(10-6-16)28-17-7-3-15(23)4-8-17/h3-10,19-20H,11-12H2,1-2H3,(H,24,25)(H,26,27)/p-1/t19-,20+/m0/s1
SMILES: COC1=CC=C(C=C1)N2C(=NN=N2)S[C@H]3CS(=O)(=O)C[C@H]3O
InChI: InChI=1S/C12H14N4O4S2/c1-20-9-4-2-8(3-5-9)16-12(13-14-15-16)21-11-7-22(18,19)6-10(11)17/h2-5,10-11,17H,6-7H2,1H3/t10-,11+/m1/s1
SMILES: C1[C@H]2[C@@H](N1C(=O)OCC3=CC=CC=C3)C=C2C4=CC=CC=C4
InChI: InChI=1S/C19H17NO2/c21-19(22-13-14-7-3-1-4-8-14)20-12-17-16(11-18(17)20)15-9-5-2-6-10-15/h1-11,17-18H,12-13H2/t17-,18+/m1/s1
SMILES: CC1(O[C@H]2[C@H](N(C(=O)N([C@@H]([C@@H]2O1)CC3=CC=CC=C3)CC4=CC5=C(C=C4)N(N=C5)COCC[Si](C)(C)C)CC6=CC(=CC=C6)C(=O)CN7N=CC=N7)CC8=CC=CC=C8)C
InChI: InChI=1S/C47H55N7O5Si/c1-47(2)58-44-41(27-34-13-8-6-9-14-34)51(30-36-17-12-18-38(25-36)43(55)32-54-48-21-22-49-54)46(56)52(42(45(44)59-47)28-35-15-10-7-11-16-35)31-37-19-20-40-39(26-37)29-50-53(40)33-57-23-24-60(3,4)5/h6-22,25-26,29,41-42,44-45H,23-24,27-28,30-33H2,1-5H3/t41-,42-,44+,45+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC(=CC=C6)C=COCCO)OC7(O5)CC8=CC=CC=C8C7
InChI: InChI=1S/C43H53N3O12/c1-41(2,3)55-33(49)14-13-30(25-48)44-38(50)31-12-7-16-45(31)40(52)43-23-32-34-35(57-42(56-34)21-28-10-4-5-11-29(28)22-42)37(43)58-46(36(43)39(51)54-32)24-27-9-6-8-26(20-27)15-18-53-19-17-47/h4-6,8-11,15,18,20,30-32,34-37,47-48H,7,12-14,16-17,19,21-25H2,1-3H3,(H,44,50)/t30-,31+,32+,34-,35-,36-,37+,43-/m0/s1
SMILES: C[C@H](CO)[C@@H]1CC[C@]2([C@@H](CC[C@]3([C@]2(C1=O)O3)C)OC(=O)C)C
InChI: InChI=1S/C17H26O5/c1-10(9-18)12-5-7-15(3)13(21-11(2)19)6-8-16(4)17(15,22-16)14(12)20/h10,12-13,18H,5-9H2,1-4H3/t10-,12+,13-,15+,16+,17-/m1/s1
SMILES: COCCNC(=O)N[C@@H]1CCCC[C@H]1CN2CCC[C@H](C2)CC3=CC=C(C=C3)F
InChI: InChI=1S/C23H36FN3O2/c1-29-14-12-25-23(28)26-22-7-3-2-6-20(22)17-27-13-4-5-19(16-27)15-18-8-10-21(24)11-9-18/h8-11,19-20,22H,2-7,12-17H2,1H3,(H2,25,26,28)/t19-,20-,22+/m0/s1
SMILES: CN(C)C1=NC(C2=NN=C(N2N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C11H18N6O5/c1-16(2)11-12-10(21)9-14-13-8(17(9)15-11)7-6(20)5(19)4(3-18)22-7/h4-7,10,18-21H,3H2,1-2H3,(H,12,15)/t4-,5-,6-,7-,10?/m1/s1
SMILES: CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O
InChI: InChI=1S/C30H44O9/c1-16-27(34)22(32)12-25(38-16)39-19-6-8-28(2)18(11-19)4-5-21-20(28)7-9-29(3)26(17-10-24(33)36-14-17)23(37-15-31)13-30(21,29)35/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3/t16?,18-,19+,20?,21?,22?,23?,25+,26+,27-,28+,29-,30+/m1/s1
SMILES: CCC(C)(C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)O)O)O
InChI: InChI=1S/C33H44O14/c1-6-30(5,43)17-18(2)12-13-22(34)45-25-24(36)31(15-14-19(3)23(35)20(4)16-21-10-8-7-9-11-21)46-26(27(37)38)32(44,28(39)40)33(25,47-31)29(41)42/h7-13,18,20,23-26,35-36,43-44H,3,6,14-17H2,1-2,4-5H3,(H,37,38)(H,39,40)(H,41,42)/b13-12+/t18-,20-,23-,24-,25-,26-,30?,31+,32-,33+/m1/s1
SMILES: CC1=C2[C@H]([C@@H]([C@](CC2=NO1)(C)O)C(=O)C)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H18N2O5/c1-9(20)16-15(11-5-4-6-12(7-11)19(22)23)14-10(2)24-18-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16+,17-/m1/s1
SMILES: C[C@H]1C=C([C@@H]2[C@H]([C@]1(CO[C@H]2C3=CC=CC=C3)COC(=O)CN4CCCCC4)C)C
InChI: InChI=1S/C25H35NO3/c1-18-14-19(2)25(16-28-22(27)15-26-12-8-5-9-13-26)17-29-24(23(18)20(25)3)21-10-6-4-7-11-21/h4,6-7,10-11,14,19-20,23-24H,5,8-9,12-13,15-17H2,1-3H3/t19-,20+,23+,24-,25-/m0/s1
SMILES: C[C@H](CCCC(C)C)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@H]1C(=O)N(C3)C4=CC(=CC=C4)OC)O2
InChI: InChI=1S/C24H32N2O4/c1-15(2)7-5-8-16(3)25-22(27)20-19-11-12-24(30-19)14-26(23(28)21(20)24)17-9-6-10-18(13-17)29-4/h6,9-13,15-16,19-21H,5,7-8,14H2,1-4H3,(H,25,27)/t16-,19-,20-,21-,24-/m1/s1
SMILES: CCS(=O)C1=CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C
InChI: InChI=1S/C21H27FO3S/c1-4-26(25)18-8-7-15-16-6-5-13-11-14(23)9-10-20(13,3)21(16,22)17(24)12-19(15,18)2/h8-11,15-17,24H,4-7,12H2,1-3H3/t15-,16-,17-,19-,20-,21-,26?/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2[O-])CCC4=C3C=CC(=C4)OC(=O)C5CC=C[N+](=C5)C
InChI: InChI=1S/C25H31NO3/c1-25-12-11-20-19-8-6-18(29-24(28)17-4-3-13-26(2)15-17)14-16(19)5-7-21(20)22(25)9-10-23(25)27/h3,6,8,13-15,17,20-23H,4-5,7,9-12H2,1-2H3/t17?,20?,21?,22?,23-,25-/m0/s1
SMILES: C[C@@]1(CC[C@H](C[C@H]1Br)C(=C)[C@H]2[C@@H]([C@@H]3[C@H](C2(C)C)CC[C@]3(C)O)Br)O
InChI: InChI=1S/C20H32Br2O2/c1-11(12-6-8-19(4,23)14(21)10-12)15-17(22)16-13(18(15,2)3)7-9-20(16,5)24/h12-17,23-24H,1,6-10H2,2-5H3/t12-,13-,14-,15+,16+,17+,19+,20+/m1/s1
SMILES: C1=CC(=CC=C1[C@H]2[C@@H](C3=C(C=C(C=C3O2)O)[C@H]4[C@@H](OC5=C4C=C(C=C5)C=O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O
InChI: InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32+,34+,35+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h6,10-13H,1-5H3/t6-,10-,11+,12+,13-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@H]2C3=CC=CC4=CC=CC=C43)C#C[Si](C)(C)C
InChI: InChI=1S/C24H25NO2SSi/c1-18-12-14-20(15-13-18)28(26,27)25-23(16-17-29(2,3)4)24(25)22-11-7-9-19-8-5-6-10-21(19)22/h5-15,23-24H,1-4H3/t23-,24+,25?/m0/s1
SMILES: CCC[NH+]1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=C(C(=CC=C3)OC)OC
InChI: InChI=1S/C23H25N5O2/c1-4-9-28-10-8-15-17(11-24)22(27)23(13-25,14-26)20(18(15)12-28)16-6-5-7-19(29-2)21(16)30-3/h5-8,17-18,20,27H,4,9-10,12H2,1-3H3/p+1/t17?,18-,20+/m0/s1
SMILES: C[C@H](C(=O)NC1=C(C=CC=C1F)F)OC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H18F2N2O5/c1-10(17(25)22-16-13(20)7-4-8-14(16)21)28-15(24)9-23-18(26)11-5-2-3-6-12(11)19(23)27/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,22,25)/t10-,11+,12+/m1/s1
SMILES: CC1([C@@H]([C@H]1C(=O)NN=CC2=CC=CC=C2F)C=C(Cl)Cl)C
InChI: InChI=1S/C15H15Cl2FN2O/c1-15(2)10(7-12(16)17)13(15)14(21)20-19-8-9-5-3-4-6-11(9)18/h3-8,10,13H,1-2H3,(H,20,21)/t10-,13+/m1/s1
SMILES: CN(C)S(=O)(=O)C1=CC=CC=C1CC(=O)N(C)[C@H]2CCCC[C@@H]2N3CCCC3
InChI: InChI=1S/C21H33N3O3S/c1-22(2)28(26,27)20-13-7-4-10-17(20)16-21(25)23(3)18-11-5-6-12-19(18)24-14-8-9-15-24/h4,7,10,13,18-19H,5-6,8-9,11-12,14-16H2,1-3H3/t18-,19-/m0/s1
SMILES: CC(=O)N1[C@H]2[C@H](C[C@H](N2C(=O)OC)C(=O)OC)C3=C1C=CC(=C3)I
InChI: InChI=1S/C16H17IN2O5/c1-8(20)18-12-5-4-9(17)6-10(12)11-7-13(15(21)23-2)19(14(11)18)16(22)24-3/h4-6,11,13-14H,7H2,1-3H3/t11-,13+,14-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC1=C(C=C(C=C1)C[C@@H]2[C@@H]([C@H](OC2=O)C3=CC(=C(C=C3)O[Si](C)(C)C(C)(C)C)OC)CO)OC
InChI: InChI=1S/C32H50O7Si2/c1-31(2,3)40(9,10)38-25-15-13-21(18-27(25)35-7)17-23-24(20-33)29(37-30(23)34)22-14-16-26(28(19-22)36-8)39-41(11,12)32(4,5)6/h13-16,18-19,23-24,29,33H,17,20H2,1-12H3/t23-,24+,29-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2N(C1=O)C(=CS2)C(=O)OCC=C)OC(=O)C3=CC(=C(C=C3)O)O
InChI: InChI=1S/C18H17NO7S/c1-3-6-25-18(24)11-8-27-16-14(15(22)19(11)16)9(2)26-17(23)10-4-5-12(20)13(21)7-10/h3-5,7-9,14,16,20-21H,1,6H2,2H3/t9-,14+,16+/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H]([C@@H](O1)C3(CCCCC3)O)O)OC(O2)(C)C
InChI: InChI=1S/C15H26O5/c1-9-11-12(20-14(2,3)19-11)10(16)13(18-9)15(17)7-5-4-6-8-15/h9-13,16-17H,4-8H2,1-3H3/t9-,10-,11+,12-,13+/m0/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F
InChI: InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]([C@H]1CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O2
InChI: InChI=1S/C27H37NO4Si/c1-26(2,3)32-25(29)28-18-17-23-24(31-23)22(28)19-30-33(27(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23-,24+/m1/s1
SMILES: CC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)N5CCOCC5)O
InChI: InChI=1S/C25H39NO5/c1-15(27)25(30)21(26-8-10-31-11-9-26)13-19-18-5-4-16-12-17(28)6-7-23(16,2)22(18)20(29)14-24(19,25)3/h16-19,21-22,28,30H,4-14H2,1-3H3/t16-,17-,18-,19-,21-,22+,23-,24-,25+/m0/s1
SMILES: CC(=O)CC(C)(CCOC(=O)N1[C@H]2C#C/C=C\C#C[C@@H]3CCC[C@@]24[C@]3(O4)C5=C1C=CC(=C5)OCCO)O
InChI: InChI=1S/C29H31NO7/c1-20(32)19-27(2,34)14-16-36-26(33)30-24-12-11-22(35-17-15-31)18-23(24)29-21-8-5-3-4-6-10-25(30)28(29,37-29)13-7-9-21/h3-4,11-12,18,21,25,31,34H,7,9,13-17,19H2,1-2H3/b4-3-/t21-,25+,27?,28+,29-/m1/s1
SMILES: CC1([C@H]([C@@H](N[C@@H]([C@@H]1[N+](=O)[O-])C2=CC=CO2)C3=CC=CO3)[N+](=O)[O-])C
InChI: InChI=1S/C15H17N3O6/c1-15(2)13(17(19)20)11(9-5-3-7-23-9)16-12(14(15)18(21)22)10-6-4-8-24-10/h3-8,11-14,16H,1-2H3/t11-,12+,13-,14-/m0/s1
SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)N2[C@H]([C@H]2/C=C/C(=O)OC(C)(C)C)CC3=CC=CC=C3)C
InChI: InChI=1S/C25H31NO4S/c1-17-14-18(2)24(19(3)15-17)31(28,29)26-21(12-13-23(27)30-25(4,5)6)22(26)16-20-10-8-7-9-11-20/h7-15,21-22H,16H2,1-6H3/b13-12+/t21-,22+,26?/m1/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)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN5CC[C@@H](C5)O
InChI: InChI=1S/C35H43N3O7/c1-23-31(21-38-17-16-29(40)20-38)44-34(45-32(23)27-12-10-26(22-39)11-13-27)28-14-8-25(9-15-28)19-36-35(42)37-30(33(41)43-2)18-24-6-4-3-5-7-24/h3-15,23,29-32,34,39-40H,16-22H2,1-2H3,(H2,36,37,42)/t23-,29-,30-,31+,32+,34+/m0/s1
SMILES: C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25?,26+,27-/m1/s1
SMILES: CC[NH+](CC)CC.COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OP(=O)([O-])OC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C43H39N4O12P.C6H15N/c1-54-34-19-13-31(14-20-34)43(30-11-7-4-8-12-30,32-15-21-35(55-2)22-16-32)56-28-38-37(59-60(52,53)58-36-23-17-33(18-24-36)47(50)51)27-40(57-38)46-26-25-39(45-42(46)49)44-41(48)29-9-5-3-6-10-29;1-4-7(5-2)6-3/h3-26,37-38,40H,27-28H2,1-2H3,(H,52,53)(H,44,45,48,49);4-6H2,1-3H3/t37-,38+,40+;/m0./s1
SMILES: CC(CN1CCN(CC1)[C@H]2CC3=CC=CC=C3C[C@@H]2O)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H30N2O2/c1-18(24(28)19-7-3-2-4-8-19)17-25-11-13-26(14-12-25)22-15-20-9-5-6-10-21(20)16-23(22)27/h2-10,18,22-23,27H,11-17H2,1H3/t18?,22-,23-/m0/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCN(C)CC3=CC=CC=C3)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=NC1=CC=CC=C1S9
InChI: InChI=1S/C60H56N6O9S/c1-37(2)49(55(69)73-4)62-59(72)65-45-31-30-38(21-18-32-64(3)36-39-19-8-5-9-20-39)35-43(45)60(57(65)71)48(54(68)63-58-61-44-27-15-17-29-47(44)76-58)51-56(70)75-52(41-24-12-7-13-25-41)50(40-22-10-6-11-23-40)66(51)53(60)42-26-14-16-28-46(42)74-34-33-67/h5-17,19-20,22-31,35,37,48-53,67H,32-34,36H2,1-4H3,(H,62,72)(H,61,63,68)/t48-,49+,50-,51-,52+,53+,60-/m1/s1
SMILES: CC(C)C1=CC=CC=C1NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C20H26N2O3/c1-13(2)14-7-5-6-10-17(14)21-18(23)11-12-22-19(24)15-8-3-4-9-16(15)20(22)25/h5-7,10,13,15-16H,3-4,8-9,11-12H2,1-2H3,(H,21,23)/t15-,16-/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)N[C@@H](C)C2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C19H21NO3/c1-12-10-17(12)19(22)23-11-18(21)20-13(2)15-9-5-7-14-6-3-4-8-16(14)15/h3-9,12-13,17H,10-11H2,1-2H3,(H,20,21)/t12-,13+,17-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C17H21ClN2O5/c1-10-4-3-5-14(11(10)2)19-16(21)9-25-17(22)13-7-6-12(18)8-15(13)20(23)24/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,21)/t10-,11+,14+/m0/s1
SMILES: CC(C)[C@]1(C[C@H]2[C@@H](N1C(=O)OC)N(C3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C23H26N2O6S/c1-15(2)23(21(26)30-3)14-18-17-12-8-9-13-19(17)25(20(18)24(23)22(27)31-4)32(28,29)16-10-6-5-7-11-16/h5-13,15,18,20H,14H2,1-4H3/t18-,20+,23-/m1/s1
SMILES: COC1=CC=C(C=C1)CCC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OCC4=CC=CC=C4
InChI: InChI=1S/C29H32O9/c1-35-20-13-10-18(11-14-20)12-15-21(31)25-22(36-17-19-6-3-2-4-7-19)8-5-9-23(25)37-29-28(34)27(33)26(32)24(16-30)38-29/h2-11,13-14,24,26-30,32-34H,12,15-17H2,1H3/t24-,26-,27+,28-,29-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1N[C@@H](C)C(=O)NC2=CC=CC(=C2)C#N
InChI: InChI=1S/C17H23N3O/c1-12-6-3-4-9-16(12)19-13(2)17(21)20-15-8-5-7-14(10-15)11-18/h5,7-8,10,12-13,16,19H,3-4,6,9H2,1-2H3,(H,20,21)/t12-,13+,16-/m1/s1
SMILES: C1C(C[C@@]2([C@@H](C1=O)C(=NO2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C25H19Cl2NO2/c26-20-10-6-16(7-11-20)18-14-22(29)23-24(17-4-2-1-3-5-17)28-30-25(23,15-18)19-8-12-21(27)13-9-19/h1-13,18,23H,14-15H2/t18?,23-,25-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C23H31N3O2/c1-17(2)19-9-7-18(8-10-19)15-24-11-13-25(14-12-24)16-26-22(27)20-5-3-4-6-21(20)23(26)28/h3-4,7-10,17,20-21H,5-6,11-16H2,1-2H3/p+2/t20-,21-/m0/s1
SMILES: B(C1=CC(=CC=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=C(C=C6)O)Cl)Cl)C7=C(C(=C(C(=C7F)F)F)F)F)Cl)(O)O
InChI: InChI=1S/C32H19BCl3F5N2O7/c34-18-9-13(44)4-5-15(18)20-14-6-7-16-19(28(46)42(27(16)45)12-3-1-2-11(8-12)33(49)50)17(14)10-31(35)29(47)43(30(48)32(20,31)36)26-24(40)22(38)21(37)23(39)25(26)41/h1-6,8-9,16-17,19-20,44,49-50H,7,10H2/t16-,17+,19-,20+,31+,32-/m0/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH2+]CCC4=CCCCC4)O)C
InChI: InChI=1S/C23H35NO3/c1-15-7-6-10-17-13-19-20(21(25)23(15,17)2)18(22(26)27-19)14-24-12-11-16-8-4-3-5-9-16/h8,10,15,18-21,24-25H,3-7,9,11-14H2,1-2H3/p+1/t15-,18-,19+,20+,21+,23+/m0/s1
SMILES: C[C@]12C[C@@H](C3=C4CC/C(=N\O)/C=C4CCC3C1CC[C@@]2(C(=O)COC)OC)C5=CC=C(C=C5)N(C)C
InChI: InChI=1S/C30H40N2O4/c1-29-17-25(19-6-10-22(11-7-19)32(2)3)28-23-13-9-21(31-34)16-20(23)8-12-24(28)26(29)14-15-30(29,36-5)27(33)18-35-4/h6-7,10-11,16,24-26,34H,8-9,12-15,17-18H2,1-5H3/b31-21+/t24?,25-,26?,29+,30+/m1/s1
SMILES: CC1=CN=C(S1)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C15H17N3O3S/c1-9-8-16-15(22-9)17-12(19)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-3,8,10-11H,4-7H2,1H3,(H,16,17,19)/t10-,11+
SMILES: CCOC1=C(C=C2C(=C1)[C@H]3C[C@H](C=C[C@H]3N=C2C4=CN(C(=O)C=C4)C)O)OC
InChI: InChI=1S/C22H24N2O4/c1-4-28-20-10-15-16-9-14(25)6-7-18(16)23-22(17(15)11-19(20)27-3)13-5-8-21(26)24(2)12-13/h5-8,10-12,14,16,18,25H,4,9H2,1-3H3/t14-,16+,18+/m0/s1
SMILES: CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
InChI: InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19-,20+,21-,22-,23-/m1/s1
SMILES: COP(=O)(C1([C@@H]2CCC[C@H]1[C@H]([NH2+][C@H]2C3=CC=CC=C3)C4=CC=CC=C4)O)OC
InChI: InChI=1S/C22H28NO4P/c1-26-28(25,27-2)22(24)18-14-9-15-19(22)21(17-12-7-4-8-13-17)23-20(18)16-10-5-3-6-11-16/h3-8,10-13,18-21,23-24H,9,14-15H2,1-2H3/p+1/t18-,19+,20+,21-,22?
SMILES: COC1=CC(=NC2=CC=CC=C21)C(=O)N[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)NCC6=NC7=CC=CC=C7N6)CO)O
InChI: InChI=1S/C29H27N9O5/c1-42-20-10-19(34-16-7-3-2-6-15(16)20)28(41)37-23-25(40)21(12-39)43-29(23)38-14-33-24-26(31-13-32-27(24)38)30-11-22-35-17-8-4-5-9-18(17)36-22/h2-10,13-14,21,23,25,29,39-40H,11-12H2,1H3,(H,35,36)(H,37,41)(H,30,31,32)/t21-,23-,25-,29-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=CC=C3OC
InChI: InChI=1S/C22H28N2O4S/c1-16-7-3-4-8-19(16)24-22(25)18-13-11-17(12-14-18)15-23-29(26,27)21-10-6-5-9-20(21)28-2/h5-6,9-14,16,19,23H,3-4,7-8,15H2,1-2H3,(H,24,25)/t16-,19-/m0/s1
SMILES: CC1(OC[C@]2(O1)[C@H]([C@@H]([C@H]([C@H](C2(F)F)O)O)OCC3=CC=CC=C3)O)C
InChI: InChI=1S/C17H22F2O6/c1-15(2)24-9-16(25-15)14(22)12(11(20)13(21)17(16,18)19)23-8-10-6-4-3-5-7-10/h3-7,11-14,20-22H,8-9H2,1-2H3/t11-,12-,13-,14+,16+/m1/s1
SMILES: CCO[C@H]1C[C@]2(C([C@H]1[C@@H](CC=C(C)C)C(=O)O)C[C@H](C3[C@@]2(CCC4[C@@]3(CC[C@H]([C@H]4C)O)C)C)O)C
InChI: InChI=1S/C30H50O5/c1-8-35-24-16-30(7)21(25(24)19(27(33)34)10-9-17(2)3)15-23(32)26-28(5)13-12-22(31)18(4)20(28)11-14-29(26,30)6/h9,18-26,31-32H,8,10-16H2,1-7H3,(H,33,34)/t18-,19+,20?,21?,22+,23+,24-,25+,26?,28-,29-,30-/m0/s1
SMILES: C1C[C@H]2CC(C[C@@H]1N2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H](C(O5)C(=O)O)O)O)O
InChI: InChI=1S/C26H31NO8/c28-20-21(29)24(25(31)32)35-26(22(20)30)34-18-10-6-15(7-11-18)23(14-4-2-1-3-5-14)33-19-12-16-8-9-17(13-19)27-16/h1-7,10-11,16-17,19-24,26-30H,8-9,12-13H2,(H,31,32)/t16-,17+,19?,20-,21-,22+,23?,24?,26+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O
InChI: InChI=1S/C37H67NO13.C6H12O7/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;7-1-2(8)3(9)4(10)5(11)6(12)13/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-5,7-11H,1H2,(H,12,13)/t18-,19?,20+,21?,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35-,36?,37-;/m1./s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H](C(O2)(C)CO)O)O
InChI: InChI=1S/C11H16N2O6/c1-5-3-13(10(18)12-8(5)17)9-6(15)7(16)11(2,4-14)19-9/h3,6-7,9,14-16H,4H2,1-2H3,(H,12,17,18)/t6-,7+,9-,11?/m0/s1
SMILES: CO[C@]12[C@@H]3[C@H]1C=C[C@@]24[C@@H](C3)CC[C@@H]4O
InChI: InChI=1S/C12H16O2/c1-14-12-8-4-5-11(12)7(6-9(8)12)2-3-10(11)13/h4-5,7-10,13H,2-3,6H2,1H3/t7-,8-,9+,10+,11+,12+/m1/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C8=CC=CC=C8
InChI: InChI=1S/C38H29Cl2F3N6O6/c1-2-55-29-10-6-9-25(31(29)50)30-24-15-16-46-35(53)47(23-7-4-3-5-8-23)36(54)49(46)28(24)18-26-33(51)48(34(52)37(26,30)20-11-13-22(39)14-12-20)45-32-27(40)17-21(19-44-32)38(41,42)43/h3-15,17,19,26,28,30,50H,2,16,18H2,1H3,(H,44,45)/t26-,28+,30+,37+/m0/s1
SMILES: CC1=CC(=CC(=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)CCC(=O)[O-])C
InChI: InChI=1S/C17H20N2O5S2/c1-10-5-11(2)7-12(6-10)19-13-8-26(23,24)9-14(13)25-17(19)18-15(20)3-4-16(21)22/h5-7,13-14H,3-4,8-9H2,1-2H3,(H,21,22)/p-1/t13-,14+/m1/s1
SMILES: C1CC(=O)N[C@H]([C@@H]1[N+](=O)[O-])C2=CC=C(C=C2)C(F)(F)F
InChI: InChI=1S/C12H11F3N2O3/c13-12(14,15)8-3-1-7(2-4-8)11-9(17(19)20)5-6-10(18)16-11/h1-4,9,11H,5-6H2,(H,16,18)/t9-,11+/m1/s1
SMILES: C1CCN[C@H](C1)[C@]23C[C@H](C[C@@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3
InChI: InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16+,17-,18-,19-,20-/m1/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C(=O)O
InChI: InChI=1S/C16H17NO4/c1-2-21-16(20)9-6-7-13-12(8-9)10-4-3-5-11(10)14(17-13)15(18)19/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)/t10-,11+,14-/m1/s1
SMILES: C/C/1=C/[C@@H](C[C@]([C@H]2C[C@@H]2[C@@](CC1)(C)C/C=C/C(C)(C)OO)(C)O)OC(=O)C
InChI: InChI=1S/C22H36O5/c1-15-8-11-21(5,10-7-9-20(3,4)27-25)18-13-19(18)22(6,24)14-17(12-15)26-16(2)23/h7,9,12,17-19,24-25H,8,10-11,13-14H2,1-6H3/b9-7+,15-12-/t17-,18-,19-,21-,22-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)C7=CC(=C(C=C7)C(=O)O)O)O
InChI: InChI=1S/C35H28ClFN2O8/c1-15-11-16(3-10-26(15)40)29-19-7-8-21-28(32(44)38(30(21)42)18-4-6-20(33(45)46)27(41)13-18)22(19)14-23-31(43)39(34(47)35(23,29)2)17-5-9-25(37)24(36)12-17/h3-7,9-13,21-23,28-29,40-41H,8,14H2,1-2H3,(H,45,46)/t21-,22+,23-,28-,29-,35+/m0/s1