EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C19H15Cl2NO2/c20-15-6-2-5-13(17(15)21)18-12-4-1-3-11(12)14-9-10(19(23)24)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4H2,(H,23,24)/t11-,12-,18-/m1/s1
SMILES: CCN1CCN([C@@H]([C@@H]1C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)CC
InChI: InChI=1S/C22H30N2O2/c1-5-23-15-16-24(6-2)22(18-9-13-20(26-4)14-10-18)21(23)17-7-11-19(25-3)12-8-17/h7-14,21-22H,5-6,15-16H2,1-4H3/t21-,22+
SMILES: CCCCCCC[C@H]1[C@@H](OC(O1)(C)C)CC#CC#C[C@@H](C=C)OC(=O)C
InChI: InChI=1S/C22H32O4/c1-6-8-9-10-13-16-20-21(26-22(4,5)25-20)17-14-11-12-15-19(7-2)24-18(3)23/h7,19-21H,2,6,8-10,13,16-17H2,1,3-5H3/t19-,20+,21+/m1/s1
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NCCN(C)C
InChI: InChI=1S/C32H45N5O7S2/c1-21(2)18-37(46(40,41)23-10-11-25-29(17-23)45-31(34-25)33-13-14-36(3)4)19-27(38)26(16-22-8-6-5-7-9-22)35-32(39)44-28-20-43-30-24(28)12-15-42-30/h5-11,17,21,24,26-28,30,38H,12-16,18-20H2,1-4H3,(H,33,34)(H,35,39)/t24-,26+,27-,28-,30+/m1/s1
SMILES: C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3C[C@H](C45OCCO5)Br)C
InChI: InChI=1S/C21H33BrO2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)13-18(22)21(20)23-11-12-24-21/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,20-24H,6,8-16H2,1-5H3/t17-,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES: C1[C@@]2([C@H](OC[C@@]2([C@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6)O
InChI: InChI=1S/C20H18O8/c21-19-7-24-18(12-2-4-14-16(6-12)28-10-26-14)20(19,22)8-23-17(19)11-1-3-13-15(5-11)27-9-25-13/h1-6,17-18,21-22H,7-10H2/t17-,18-,19+,20+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CC3CCC4C5CC(=O)OC(CCCC(C(C(=O)C5=CC4C3C2)C)OC(=O)CN6CCOCC6)C)O)O)O
InChI: InChI=1S/C35H53NO11/c1-18-5-4-6-28(47-30(38)17-36-9-11-43-12-10-36)19(2)31(39)27-15-25-23(26(27)16-29(37)44-18)8-7-21-13-22(14-24(21)25)46-35-34(42)33(41)32(40)20(3)45-35/h15,18-26,28,32-35,40-42H,4-14,16-17H2,1-3H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,28?,32-,33+,34+,35-/m0/s1
SMILES: CC(C)(C)OC(=O)[C@H]1[C@H](N1CC2=CC=CC=C2)C3=NC=C(O3)CCCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C26H40N2O4Si/c1-25(2,3)32-24(29)22-21(28(22)18-19-13-10-9-11-14-19)23-27-17-20(31-23)15-12-16-30-33(7,8)26(4,5)6/h9-11,13-14,17,21-22H,12,15-16,18H2,1-8H3/t21-,22+,28?/m0/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC(=C(C[C@@H]3C2=O)C)C
InChI: InChI=1S/C19H21NO4/c1-4-24-19(23)13-5-7-14(8-6-13)20-17(21)15-9-11(2)12(3)10-16(15)18(20)22/h5-8,15-16H,4,9-10H2,1-3H3/t15-,16-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C33H50O8/c1-18(2)10-9-11-19(3)24-12-13-25-27-28(26(37)17-31(24,25)7)32(8)15-14-23(39-20(4)34)16-33(32,38)30(41-22(6)36)29(27)40-21(5)35/h18-19,23-25,29-30,38H,9-17H2,1-8H3/t19-,23+,24-,25+,29+,30-,31-,32-,33+/m1/s1
SMILES: CC(=O)O[C@H]1CCC([C@H]2[C@]1([C@H]3C(=O)C[C@](O[C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)C=C)C)(C)C
InChI: InChI=1S/C26H38O8/c1-10-24(7)13-17(30)20-25(8)18(31-14(2)27)11-12-23(5,6)21(25)19(32-15(3)28)22(33-16(4)29)26(20,9)34-24/h10,18-22H,1,11-13H2,2-9H3/t18-,19-,20+,21-,22-,24-,25+,26-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C)C(=O)N4CCC(CC4)NC(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])[C@@H](C)O
InChI: InChI=1S/C36H42N6O11S/c1-20-30-29(21(2)43)34(45)40(30)31(35(46)52-18-22-4-8-25(9-5-22)41(48)49)32(20)54-27-16-28(38(3)17-27)33(44)39-14-12-24(13-15-39)37-36(47)53-19-23-6-10-26(11-7-23)42(50)51/h4-11,20-21,24,27-30,43H,12-19H2,1-3H3,(H,37,47)/t20-,21-,27+,28+,29-,30-/m1/s1
SMILES: C1[C@H]2[C@@H](C(=O)N(C2=O)CCC3=CC=CC=C3)[C@]4([NH2+]1)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C21H19N3O3/c25-18-14-12-22-21(15-8-4-5-9-16(15)23-20(21)27)17(14)19(26)24(18)11-10-13-6-2-1-3-7-13/h1-9,14,17,22H,10-12H2,(H,23,27)/p+1/t14-,17-,21+/m0/s1
SMILES: CN1CC[C@]23CC(=O)C=C[C@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O
InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+,18-/m0/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@@H]([C@H]1C(=O)OC)C2=CC=C(C=C2)F)C(=O)OC)O
InChI: InChI=1S/C17H19FO6/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-4-6-10(18)7-5-9/h4-7,12-14,22H,8H2,1-3H3/t12-,13+,14-,17-/m0/s1
SMILES: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI: InChI=1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
SMILES: CC1([C@]2(CC(=O)C[C@@]1([C@H]([C@@H](/C=C\[C@@H]2OCC3=CC=CC=C3)OCOC)OCC4=CC=CC=C4)O)OCC5=CC=CC=C5)C
InChI: InChI=1S/C36H42O7/c1-34(2)35(38)21-30(37)22-36(34,43-25-29-17-11-6-12-18-29)32(40-23-27-13-7-4-8-14-27)20-19-31(42-26-39-3)33(35)41-24-28-15-9-5-10-16-28/h4-20,31-33,38H,21-26H2,1-3H3/b20-19-/t31-,32+,33+,35+,36-/m1/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)C)OCC2=CC=CC=C2)OCC=C)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COCCOCCOCCO)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C51H66O16S/c1-4-26-59-47-45(61-33-39-19-11-6-12-20-39)43(37-64-68(3,53)54)65-50(55-2)49(47)67-51-48(63-35-41-23-15-8-16-24-41)46(62-34-40-21-13-7-14-22-40)44(60-32-38-17-9-5-10-18-38)42(66-51)36-58-31-30-57-29-28-56-27-25-52/h4-24,42-52H,1,25-37H2,2-3H3/t42-,43-,44+,45-,46+,47+,48-,49+,50+,51-/m1/s1
SMILES: C[C@@H]\1[C@H]([NH2+][C@@H](C/C1=N\O)C2=C(C=CC(=C2)OC)OC)C3=C(C=CC(=C3)OC)OC
InChI: InChI=1S/C22H28N2O5/c1-13-18(24-25)12-19(16-10-14(26-2)6-8-20(16)28-4)23-22(13)17-11-15(27-3)7-9-21(17)29-5/h6-11,13,19,22-23,25H,12H2,1-5H3/p+1/b24-18+/t13-,19-,22-/m0/s1
SMILES: CN1C(=O)[C@H]2[C@@H]3C4=CC=CC=C4C(=C)CN3O[C@H]2C1=O
InChI: InChI=1S/C15H14N2O3/c1-8-7-17-12(10-6-4-3-5-9(8)10)11-13(20-17)15(19)16(2)14(11)18/h3-6,11-13H,1,7H2,2H3/t11-,12-,13+/m0/s1
SMILES: CC(=O)O[C@@H]1CO[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)C#N
InChI: InChI=1S/C12H15NO7/c1-6(14)18-10-5-17-9(4-13)11(19-7(2)15)12(10)20-8(3)16/h9-12H,5H2,1-3H3/t9-,10-,11-,12+/m1/s1
SMILES: CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](N[C@@]3([C@@H]2C1=O)C4=CC=CC=C4NC3=O)C
InChI: InChI=1S/C18H21N3O3/c1-4-9(2)21-15(22)13-10(3)20-18(14(13)16(21)23)11-7-5-6-8-12(11)19-17(18)24/h5-10,13-14,20H,4H2,1-3H3,(H,19,24)/t9-,10+,13-,14+,18-/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCN(C)CC4=CC=CC=C4)[C@]5(C2=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N1CCCCCCC1
InChI: InChI=1S/C62H63N5O7/c1-43(46-24-12-7-13-25-46)63-61(72)66-52-35-30-44(23-20-36-64(2)42-45-21-10-6-11-22-45)41-51(52)62(60(66)71)53(58(69)65-37-18-4-3-5-19-38-65)55-59(70)74-56(48-28-16-9-17-29-48)54(47-26-14-8-15-27-47)67(55)57(62)49-31-33-50(34-32-49)73-40-39-68/h6-17,21-22,24-35,41,43,53-57,68H,3-5,18-19,36-40,42H2,1-2H3,(H,63,72)/t43-,53+,54+,55+,56-,57-,62+/m1/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@@H]1OC)CO)O)O
InChI: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8+,9-/m0/s1
SMILES: C1[C@@H]2C[C@@H]3[C@H]1[C@@H]([C@@H]2C(=O)NC4=CC=CC(=C4)C(F)(F)F)C(=O)O3
InChI: InChI=1S/C16H14F3NO3/c17-16(18,19)8-2-1-3-9(6-8)20-14(21)12-7-4-10-11(5-7)23-15(22)13(10)12/h1-3,6-7,10-13H,4-5H2,(H,20,21)/t7-,10+,11-,12-,13+/m1/s1
SMILES: CCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)Br)OC(=O)CCCCCCC
InChI: InChI=1S/C25H39BrN2O7/c1-3-5-7-9-11-13-22(29)33-17-20-19(35-23(30)14-12-10-8-6-4-2)15-21(34-20)28-16-18(26)24(31)27-25(28)32/h16,19-21H,3-15,17H2,1-2H3,(H,27,31,32)/t19-,20+,21+/m0/s1
SMILES: COC1=CC=C(C=C1)C2(C=C[C@@H]3[C@@H](O2)C=CC4=CC=CC=C34)C5=CC=C(C=C5)OC
InChI: InChI=1S/C27H24O3/c1-28-22-12-8-20(9-13-22)27(21-10-14-23(29-2)15-11-21)18-17-25-24-6-4-3-5-19(24)7-16-26(25)30-27/h3-18,25-26H,1-2H3/t25-,26-/m0/s1
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI: InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
SMILES: CC1([C@H]([C@@H]1C2=NN=C(O2)/C=C/C3=CC=CC=C3)C=C(Cl)Cl)C
InChI: InChI=1S/C17H16Cl2N2O/c1-17(2)12(10-13(18)19)15(17)16-21-20-14(22-16)9-8-11-6-4-3-5-7-11/h3-10,12,15H,1-2H3/b9-8+/t12-,15+/m0/s1
SMILES: CC(C)(C)[C@@H]1CC=C2[C@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C=C3OC)OC)OC
InChI: InChI=1S/C26H30N4O3/c1-25(2,3)15-7-8-16-17(9-15)23(26(13-28,14-29)24(30)19(16)12-27)18-10-21(32-5)22(33-6)11-20(18)31-4/h8,10-11,15,17,23H,7,9,30H2,1-6H3/t15-,17+,23-/m1/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C
InChI: InChI=1S/C19H22N2O3/c1-12-6-5-9-16(13(12)2)20-17(22)10-11-21-18(23)14-7-3-4-8-15(14)19(21)24/h3-6,9,14-15H,7-8,10-11H2,1-2H3,(H,20,22)/t14-,15-/m1/s1
SMILES: CO[C@@H]1C=C[C@@H]([C@@H]([C@@H]1O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C21H24O4/c1-23-18-12-13-19(24-14-16-8-4-2-5-9-16)21(20(18)22)25-15-17-10-6-3-7-11-17/h2-13,18-22H,14-15H2,1H3/t18-,19+,20-,21+/m1/s1
SMILES: CC(C)CCCC(C)C1CC[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/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22-,23?,24-,25-,26-,27+/m0/s1
SMILES: C=C[C@@]12[C@H]3[C@H]1[C@H]4[C@H]5[C@@H]2[C@H]5[C@@H]3CC4=O
InChI: InChI=1S/C12H12O/c1-2-12-9-4-3-5(13)7(11(9)12)8-6(4)10(8)12/h2,4,6-11H,1,3H2/t4-,6-,7+,8-,9+,10-,11+,12-/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=C(C=C5)OCC6=CC=CC=C6)O)C(=O)N(C4=O)O)Cl
InChI: InChI=1S/C28H24Cl2N2O7/c1-31-25(36)27(29)12-19-16(9-10-18-21(19)24(35)32(38)23(18)34)22(28(27,30)26(31)37)17-8-7-15(11-20(17)33)39-13-14-5-3-2-4-6-14/h2-9,11,18-19,21-22,33,38H,10,12-13H2,1H3/t18-,19+,21-,22+,27+,28-/m0/s1
SMILES: C1=CC2=C(C=CC3=CC4=C(C=C32)C5=C(C=C4)[C@@H]([C@H](C=C5)O)O)C(=C1)O
InChI: InChI=1S/C22H16O3/c23-20-3-1-2-14-16(20)6-4-12-10-13-5-7-17-15(19(13)11-18(12)14)8-9-21(24)22(17)25/h1-11,21-25H/t21-,22-/m0/s1
SMILES: CS(=O)(=O)N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C16H20Cl2N2O3S/c1-24(22,23)20(12-4-5-13(17)14(18)8-12)9-16(21)19-15-7-10-2-3-11(15)6-10/h4-5,8,10-11,15H,2-3,6-7,9H2,1H3,(H,19,21)/t10-,11-,15+/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=CC9=CC=CC=C98)O)C(=O)N(C7=O)CC1=CC=CC=C1)C
InChI: InChI=1S/C45H37ClN4O5S/c1-23-30-19-26(46)14-18-35(30)56-40(23)33-21-36(48(3)47-33)50-42(53)32-20-31-28(15-16-29-37(31)43(54)49(41(29)52)22-24-9-5-4-6-10-24)39(45(32,2)44(50)55)38-27-12-8-7-11-25(27)13-17-34(38)51/h4-15,17-19,21,29,31-32,37,39,51H,16,20,22H2,1-3H3/t29-,31+,32-,37-,39+,45+/m0/s1
SMILES: CC\1=C(C2=C([C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C(=O)/C1=N/OC)OC
InChI: InChI=1S/C17H22N4O6/c1-7-11(20-26-4)13(22)10-8(6-27-16(18)23)17(25-3)15-9(19-15)5-21(17)12(10)14(7)24-2/h8-9,15,19H,5-6H2,1-4H3,(H2,18,23)/b20-11+/t8-,9+,15+,17-/m1/s1
SMILES: C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)OC(=O)[C@@](C2=CC=CC=C2)(C(F)(F)F)OC)(C)O)OC)OC(=O)[C@@](C3=CC=CC=C3)(C(F)(F)F)OC
InChI: InChI=1S/C34H40F6O8/c1-22(47-26(41)31(45-6,33(35,36)37)23-14-10-8-11-15-23)18-19-30(44-5)28(2,3)20-25(21-29(30,4)43)48-27(42)32(46-7,34(38,39)40)24-16-12-9-13-17-24/h8-19,22,25,43H,20-21H2,1-7H3/b19-18+/t22-,25-,29+,30+,31-,32-/m0/s1
SMILES: C[C@H]1CCN([C@@H]1C)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC(=CC=C5)O
InChI: InChI=1S/C28H31NO4S/c1-18-12-13-29(19(18)2)14-15-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)16-21)34-26-17-23(31)8-11-25(26)33-27/h3-11,16-19,27-28,30-31H,12-15H2,1-2H3/t18-,19+,27-,28+/m0/s1
SMILES: CCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@]1(C(=O)C[C@@H]3[C@@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3/t15-,16-,18+,19+,20+,24+,25-,26+/m0/s1
SMILES: C1[C@@H]2[C@@H](C2COC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CN1.C1=CC(=CN=C1)C(=O)O
InChI: InChI=1S/C20H21NO3.C6H5NO2/c22-19(24-13-18-16-11-21-12-17(16)18)20(23,14-7-3-1-4-8-14)15-9-5-2-6-10-15;8-6(9)5-2-1-3-7-4-5/h1-10,16-18,21,23H,11-13H2;1-4H,(H,8,9)/t16-,17+,18?;
SMILES: C[C@]12CC[C@](C1(C)C)([C@H](C2=O)Br)C(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C25H28BrNO2/c1-23(2)24(3)14-15-25(23,20(26)21(24)28)22(29)27(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3/t20-,24+,25-/m0/s1
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1[C@H](O1)CCCC(=O)OC
InChI: InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7-,11-10-,13-12+,16-14+/t19-,20-/m1/s1
SMILES: CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
InChI: InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC(=C8)C(=O)O)O
InChI: InChI=1S/C41H33ClN2O9/c1-52-26-18-31(45)34(32(19-26)53-2)35-27-14-15-28-33(38(48)43(36(28)46)24-12-6-8-21(16-24)39(49)50)29(27)20-30-37(47)44(25-13-7-11-23(42)17-25)40(51)41(30,35)22-9-4-3-5-10-22/h3-14,16-19,28-30,33,35,45H,15,20H2,1-2H3,(H,49,50)/t28-,29+,30-,33-,35+,41+/m0/s1
SMILES: C1[C@@H]([C@@H]1C(=O)NC2=NC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C15H13N3O3/c19-15(13-8-12(13)10-4-2-1-3-5-10)17-14-7-6-11(9-16-14)18(20)21/h1-7,9,12-13H,8H2,(H,16,17,19)/t12-,13-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)CC(=O)OCCN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C18H19N3O6/c1-9-7-20(18(26)19-15(9)23)8-12(22)27-5-4-21-16(24)13-10-2-3-11(6-10)14(13)17(21)25/h2-3,7,10-11,13-14H,4-6,8H2,1H3,(H,19,23,26)/t10-,11+,13+,14-
SMILES: C1C2=C(C(=O)O1)N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC=CC=C4)SC2
InChI: InChI=1S/C16H14N2O4S/c19-11(6-9-4-2-1-3-5-9)17-12-14(20)18-13-10(7-22-16(13)21)8-23-15(12)18/h1-5,12,15H,6-8H2,(H,17,19)/t12-,15-/m1/s1
SMILES: COC1=C(C=CC(=C1)NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)NC(=O)CC3=CC=CC=C3
InChI: InChI=1S/C23H24N2O5/c1-30-20-14-16(24-22(27)17-9-5-6-10-18(17)23(28)29)11-12-19(20)25-21(26)13-15-7-3-2-4-8-15/h2-8,11-12,14,17-18H,9-10,13H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18+/m0/s1
SMILES: C[C@@H]1CCC23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)C4=CC=CN(C4=O)CC5=NN6C(=NN=N6)C=C5)C
InChI: InChI=1S/C31H38N6O5/c1-6-29(4)16-23(30(5)18(2)11-13-31(19(3)26(29)39)14-12-22(38)25(30)31)42-28(41)21-8-7-15-36(27(21)40)17-20-9-10-24-32-34-35-37(24)33-20/h6-10,15,18-19,23,25-26,39H,1,11-14,16-17H2,2-5H3/t18-,19+,23-,25?,26+,29-,30+,31?/m1/s1
SMILES: CC1=C2[C@H](C[C@@]3(CC[C@@H]([C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)(COC(=O)C)O)O)C)OC(=O)C
InChI: InChI=1S/C26H40O9/c1-13-18(30)10-17-22(35-16(4)29)23-25(7,9-8-20(31)26(23,32)12-33-14(2)27)11-19(34-15(3)28)21(13)24(17,5)6/h17-20,22-23,30-32H,8-12H2,1-7H3/t17-,18-,19-,20-,22+,23-,25-,26-/m0/s1
SMILES: C[C@]1([C@@H]([C@@H](C2=C(O1)C=CC(=C2)[N+](=O)[O-])N3C4=CC=CC=C4C=C3C(=O)O)O)C(OC)OC
InChI: InChI=1S/C22H22N2O8/c1-22(21(30-2)31-3)19(25)18(14-11-13(24(28)29)8-9-17(14)32-22)23-15-7-5-4-6-12(15)10-16(23)20(26)27/h4-11,18-19,21,25H,1-3H3,(H,26,27)/t18-,19-,22+/m1/s1
SMILES: CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C13H13ClN2O3S2/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: C[C@@H](C(=O)N[C@H](CCP(=O)(CC(CCC[C@@H](C(=O)O)N)C(=O)O)O)C(=O)O)NC(=O)CCCCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
InChI: InChI=1S/C30H50N5O22P3/c1-16(25(40)33-19(29(45)46)10-13-58(48,49)15-17(27(41)42)6-5-7-18(31)28(43)44)32-21(36)8-3-2-4-12-54-59(50,51)57-60(52,53)55-14-20-23(38)24(39)26(56-20)35-11-9-22(37)34-30(35)47/h9,11,16-20,23-24,26,38-39H,2-8,10,12-15,31H2,1H3,(H,32,36)(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H,34,37,47)/t16-,17?,18-,19+,20+,23+,24+,26+/m0/s1
SMILES: CC(C)C1=C(C(=NN1CCCO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)N4CCNCC4
InChI: InChI=1S/C34H53N5O9/c1-21(2)27-24(31(37-39(27)15-6-18-40)48-32-30(45)29(44)28(43)25(20-41)47-32)19-23-11-9-22(10-12-23)7-5-8-26(42)36-34(3,4)33(46)38-16-13-35-14-17-38/h9-12,21,25,28-30,32,35,40-41,43-45H,5-8,13-20H2,1-4H3,(H,36,42)/t25-,28+,29+,30-,32+/m1/s1
SMILES: C=CC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)F)Cl)CBr)Cl
InChI: InChI=1S/C29H22BrCl2FN2O5/c1-2-14-3-6-16(7-4-14)35-24(37)18-9-8-17-19(22(18)25(35)38)12-28(31)26(39)34(13-30)27(40)29(28,32)23(17)15-5-10-21(36)20(33)11-15/h2-8,10-11,18-19,22-23,36H,1,9,12-13H2/t18-,19+,22-,23-,28+,29-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C
InChI: InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17+,18+,19-/m0/s1
SMILES: C1=CC=C(C=C1)CON2C(=N)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C16H19N3O6/c17-12-6-7-18(15-14(22)13(21)11(8-20)25-15)16(23)19(12)24-9-10-4-2-1-3-5-10/h1-7,11,13-15,17,20-22H,8-9H2/t11-,13-,14-,15-/m1/s1
SMILES: CCCCC(=O)O[C@H]1CC[C@]2(C(C1)C[C@@H](C3C2OC[C@]4(C3CC[C@@H]4OC(=O)CC)C)O)C
InChI: InChI=1S/C26H42O6/c1-5-7-8-22(29)31-17-11-12-25(3)16(13-17)14-19(27)23-18-9-10-20(32-21(28)6-2)26(18,4)15-30-24(23)25/h16-20,23-24,27H,5-15H2,1-4H3/t16?,17-,18?,19-,20-,23?,24?,25-,26-/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)C3=CC(=CC=C3)C(=O)N)COP(=O)(O)O)C
InChI: InChI=1S/C15H20NO8P/c1-15(2)23-12-10(7-21-25(18,19)20)22-11(13(12)24-15)8-4-3-5-9(6-8)14(16)17/h3-6,10-13H,7H2,1-2H3,(H2,16,17)(H2,18,19,20)/t10-,11+,12-,13+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)NC(=O)C2=CC=CC=C2N(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C44H40N3O2P/c48-43(37-27-13-17-31-41(37)47(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(49)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,48)(H,46,49)/t39-,40-/m1/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1Cl)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C29H31ClO6/c1-21(31)35-28-27(34-19-24-15-9-4-10-16-24)26(33-18-23-13-7-3-8-14-23)25(36-29(28)30)20-32-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28+,29+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl)O
InChI: InChI=1S/C35H23Cl3F8N4O6/c1-3-56-18-10-12(4-8-17(18)51)21-13-5-6-14-20(30(53)50(29(14)52)48(2)28-16(36)7-9-19(47-28)35(44,45)46)15(13)11-33(37)31(54)49(32(55)34(21,33)38)27-25(42)23(40)22(39)24(41)26(27)43/h4-5,7-10,14-15,20-21,51H,3,6,11H2,1-2H3/t14-,15+,20-,21-,33+,34-/m0/s1
SMILES: CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
InChI: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23+,25+,26+,27-,28+,29+,30+,31-/m1/s1
SMILES: CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1C3=C(C=C(C(=C3O2)C(=O)/C=C/C4=CC=CC=C4)O)OC)(C)O
InChI: InChI=1S/C26H30O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,17,21,25,28-29H,12-13H2,1-4H3/b11-10+/t17-,21+,25-,26-/m1/s1
SMILES: C/C=C/1\[C@H]([C@]1(C2=CC=CC=C2)C(=O)N[C@@H](C)C3=CC=CC=C3)C
InChI: InChI=1S/C21H23NO/c1-4-19-15(2)21(19,18-13-9-6-10-14-18)20(23)22-16(3)17-11-7-5-8-12-17/h4-16H,1-3H3,(H,22,23)/b19-4+/t15-,16+,21-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=CC(=C(C=C32)F)F)CO)O
InChI: InChI=1S/C12H12F2N2O3/c13-6-1-8-9(2-7(6)14)16(5-15-8)12-3-10(18)11(4-17)19-12/h1-2,5,10-12,17-18H,3-4H2/t10-,11+,12+/m0/s1
SMILES: CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C.Cl
InChI: InChI=1S/C19H21NO4.ClH/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2;/h3-6,12-13,15,18,22H,7-9H2,1-2H3;1H/t12-,13+,15-,18-,19-;/m0./s1
SMILES: C1CC[C@H]2[C@H](C1)C3=C(C=CS3)[C@H](O2)C4=CC=CC=C4N
InChI: InChI=1S/C17H19NOS/c18-14-7-3-1-5-11(14)16-13-9-10-20-17(13)12-6-2-4-8-15(12)19-16/h1,3,5,7,9-10,12,15-16H,2,4,6,8,18H2/t12-,15-,16+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)C3=CC=C(C=C3)Br
InChI: InChI=1S/C17H19BrN2O3/c1-11-4-2-3-9-17(11)15(22)20(16(23)19-17)10-14(21)12-5-7-13(18)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,19,23)/t11-,17+/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](C(=O)CO1)OC(O2)(C)C)OCC3=CC=CC=C3
InChI: InChI=1S/C18H22O7/c1-11(19)23-17-16(21-9-12-7-5-4-6-8-12)15-14(13(20)10-22-17)24-18(2,3)25-15/h4-8,14-17H,9-10H2,1-3H3/t14-,15-,16+,17-/m0/s1
SMILES: C1=NC(=C2C(=N1)[15N]([13CH]=N2)[13C@H]3[13C@@H]([13C@H]([13C@@H]([13C@H](O3)[13CH2]O)O)O)O)[15NH2]
InChI: InChI=1S/C11H15N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)11-8(20)7(19)6(18)4(1-17)21-11/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6-,7+,8-,11-/m1/s1/i1+1,3+1,4+1,6+1,7+1,8+1,11+1,12+1,16+1
SMILES: C[C@@H]1CC[C@H]([C@@]2(C1)OC(=CC(=O)O2)CCCC(CBr)C(Cl)(Cl)Cl)C(C)C
InChI: InChI=1S/C19H28BrCl3O3/c1-12(2)16-8-7-13(3)10-18(16)25-15(9-17(24)26-18)6-4-5-14(11-20)19(21,22)23/h9,12-14,16H,4-8,10-11H2,1-3H3/t13-,14?,16+,18+/m1/s1
SMILES: C[C@]12CC/C(=N\OCCN(C)C)/C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C
InChI: InChI=1S/C25H38N2O2/c1-6-25(28)14-11-22-20-8-7-18-17-19(26-29-16-15-27(4)5)9-12-23(18,2)21(20)10-13-24(22,25)3/h1,17,20-22,28H,7-16H2,2-5H3/b26-19+/t20-,21+,22+,23+,24+,25+/m1/s1
SMILES: CC1[C@H]2C[C@H]3[C@H]2C4=C(C1=O)C=CC5=C4C6=C(N5)[C@]7(C([C@@H]6OC3(C)C)CC[C@@]8([C@@]7(CCC9[C@]81[C@@H](O1)[C@H]([C@H](O9)C(=C)C)O)C)O)C
InChI: InChI=1S/C37H45NO6/c1-15(2)29-28(40)32-37(44-32)22(42-29)11-12-34(6)35(7)19(10-13-36(34,37)41)30-26-25-21(38-31(26)35)9-8-17-24(25)23-18(16(3)27(17)39)14-20(23)33(4,5)43-30/h8-9,16,18-20,22-23,28-30,32,38,40-41H,1,10-14H2,2-7H3/t16?,18-,19?,20+,22?,23+,28+,29-,30+,32+,34-,35-,36+,37+/m1/s1
SMILES: CC(=N[C@H]1CCCC[C@@H]1N=C(C)C2=CC=CC=C2O)C3=CC=CC=C3O
InChI: InChI=1S/C22H26N2O2/c1-15(17-9-3-7-13-21(17)25)23-19-11-5-6-12-20(19)24-16(2)18-10-4-8-14-22(18)26/h3-4,7-10,13-14,19-20,25-26H,5-6,11-12H2,1-2H3/t19-,20-/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)NC45CC6CC(C4)CC(C6)C5)CN(C)CCC7=CC=CC=N7
InChI: InChI=1S/C39H50N4O4/c1-26-35(24-43(2)16-14-34-5-3-4-15-40-34)46-37(47-36(26)32-10-8-28(25-44)9-11-32)33-12-6-27(7-13-33)23-41-38(45)42-39-20-29-17-30(21-39)19-31(18-29)22-39/h3-13,15,26,29-31,35-37,44H,14,16-25H2,1-2H3,(H2,41,42,45)/t26-,29?,30?,31?,35+,36+,37+,39?/m1/s1
SMILES: C[C@]12[C@@H](CC(=O)C3=C1C=CC(=C3O)O)C(CC(=O)[C@H]2O)(C)C
InChI: InChI=1S/C17H20O5/c1-16(2)7-11(20)15(22)17(3)8-4-5-9(18)14(21)13(8)10(19)6-12(16)17/h4-5,12,15,18,21-22H,6-7H2,1-3H3/t12-,15+,17+/m0/s1
SMILES: CCC1=CC2=C(C=C1)C3=C(C4=C(C=CC(=C4C=C3)OC)[C@H]5C[C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC2=O
InChI: InChI=1S/C29H28O8/c1-5-17-6-7-18-19-8-9-20-23(33-4)11-10-21(27(20)28(19)37-29(32)22(18)12-17)24-13-25(35-16(3)31)26(36-24)14-34-15(2)30/h6-12,24-26H,5,13-14H2,1-4H3/t24-,25+,26-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@]2(O)OC#C)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C20H24O3/c1-3-23-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18+,19+,20-/m1/s1
SMILES: C[C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C=O)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C31H28O11/c1-18(37-29(35)22-10-6-4-7-11-22)26-27(41-30(36)23-12-8-5-9-13-23)28(39-20(3)34)31(42-26)40-24-15-14-21(17-32)16-25(24)38-19(2)33/h4-18,26-28,31H,1-3H3/t18-,26-,27+,28-,31-/m1/s1
SMILES: CC(=O)[C@@H]1[C@H](C(C(=NC1=C)SCC(=O)NC2=NC3=CC=CC=C3S2)C#N)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C24H19N5O4S2/c1-13-21(14(2)30)22(15-7-3-5-9-18(15)29(32)33)16(11-25)23(26-13)34-12-20(31)28-24-27-17-8-4-6-10-19(17)35-24/h3-10,16,21-22H,1,12H2,2H3,(H,27,28,31)/t16?,21-,22+/m1/s1