Fraction of sp3 carbon atoms (Fsp3).
Drug-likeness refers to the similarity between compounds and drugs; drug-like compounds are more likely to be transformed into drugs. Chemical structures with enhanced 3D shape have achieved great attention to medicinal chemists. Fsp3 can predict molecular properties and contribute to the discovery of new drugs. Spirocycles will become a significant part of sp3-rich scaffolds.
See full paper at 10.1016/j.drudis.2020.07.017
DB00006 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
DB00014 CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
DB00027 CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCCO
DB00035 NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O
DB00050 CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
DB00080 CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O
DB00091 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
DB00106 CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
DB00114 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
DB00115 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2
DB00118 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
DB00119 CC(=O)C(O)=O
DB00120 N[C@@H](CC1=CC=CC=C1)C(O)=O
DB00121 [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2
DB00122 C[N+](C)(C)CCO
DB00123 NCCCC[C@H](N)C(O)=O
DB00126 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO
DB00128 N[C@@H](CC(O)=O)C(O)=O
DB00129 NCCC[C@H](N)C(O)=O
DB00130 N[C@@H](CCC(N)=O)C(O)=O
DB00131 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
DB00132 CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
DB00134 CSCC[C@H](N)C(O)=O
DB00135 [H][C@](N)(CC1=CC=C(O)C=C1)C(O)=O
DB00136 C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
DB00137 C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
DB00138 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
DB00139 OC(=O)CCC(O)=O
DB00140 CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
DB00141 [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
DB00142 N[C@@H](CCC(O)=O)C(O)=O
DB00143 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
DB00145 NCC(O)=O
DB00146 C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
DB00148 CN(CC(O)=O)C(N)=N
DB00150 N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O
DB00151 N[C@@H](CS)C(O)=O
DB00152 CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N
DB00153 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
DB00156 C[C@@H](O)[C@H](N)C(O)=O
DB00157 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
DB00158 NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1
DB00159 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
DB00161 CC(C)[C@H](N)C(O)=O
DB00162 C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
DB00163 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C
DB00165 CC1=C(O)C(CO)=C(CO)C=N1
DB00166 OC(=O)CCCC[C@@H]1CCSS1
DB00169 CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
DB00170 CC1=CC(=O)C2=CC=CC=C2C1=O
DB00173 NC1=C2NC=NC2=NC=N1
DB00174 N[C@@H](CC(N)=O)C(O)=O
DB00175 [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC#!/usr/bin/env python3
from rdkit import Chem
from rdkit.Chem import (
rdMolDescriptors,
Descriptors,
Crippen,
Lipinski
)
input_file = "/home/jant.encinar/py-linux/41_quiral-No-quiral/entrada.txt"
output_file = "/home/jant.encinar/py-linux/41_quiral-No-quiral/salida-Fsp3-descriptores.txt"
def classify_fsp3(fsp3):
if fsp3 <= 0.3:
return "Fsp3 baja"
elif fsp3 <= 0.6:
return "Fsp3 intermedia"
else:
return "Fsp3 alta"
def classify_chirality(n_centers):
return "Quiral" if n_centers > 0 else "No quiral"
def lipinski_violations(mw, logp, hbd, hba):
v = 0
if mw > 500:
v += 1
if logp > 5:
v += 1
if hbd > 5:
v += 1
if hba > 10:
v += 1
return v
def calc_esol_logS(logp, mw, rot_bonds, aromatic_fraction):
return (
0.16
- 1.5 * logp
- 0.01 * (mw - 40)
- 0.66 * aromatic_fraction
- 0.066 * rot_bonds
)
with open(input_file, "r") as fin, open(output_file, "w") as fout:
header = [
"Name",
"SMILES",
"Fsp3",
"Fsp3_class",
"StereoCenters",
"Chirality",
"MolWeight",
"LogP",
"TPSA",
"RotBonds",
"AromaticRings",
"TotalRings",
"HBA",
"HBD",
"LogS_ESOL",
"Ro5_violations"
]
fout.write("\t".join(header) + "\n")
for line_number, line in enumerate(fin, start=1):
line = line.strip()
if not line:
continue
parts = line.split()
if len(parts) < 2:
fout.write(
f"LINE_{line_number}\tNA\tNA\t"
"Entrada incompleta\n"
)
continue
name = parts[0]
smiles = parts[1]
mol = Chem.MolFromSmiles(smiles)
if mol is None:
fout.write(
f"{name}\t{smiles}\tNA\tNA\t"
"SMILES invalido\n"
)
continue
# Fsp3
fsp3 = rdMolDescriptors.CalcFractionCSP3(mol)
fsp3_class = classify_fsp3(fsp3)
# Quiralidad
n_stereo = rdMolDescriptors.CalcNumAtomStereoCenters(mol)
chirality = classify_chirality(n_stereo)
# Descriptores fisicoquimicos
mw = Descriptors.MolWt(mol)
logp = Crippen.MolLogP(mol)
tpsa = rdMolDescriptors.CalcTPSA(mol)
rot_bonds = Lipinski.NumRotatableBonds(mol)
hba = Lipinski.NumHAcceptors(mol)
hbd = Lipinski.NumHDonors(mol)
ring_info = mol.GetRingInfo()
total_rings = ring_info.NumRings()
aromatic_rings = rdMolDescriptors.CalcNumAromaticRings(mol)
aromatic_fraction = (
aromatic_rings / total_rings if total_rings > 0 else 0.0
)
# LogS (ESOL)
logS = calc_esol_logS(
logp, mw, rot_bonds, aromatic_fraction
)
# Ro5
ro5 = lipinski_violations(mw, logp, hbd, hba)
fout.write(
f"{name}\t{smiles}\t"
f"{fsp3:.3f}\t{fsp3_class}\t"
f"{n_stereo}\t{chirality}\t"
f"{mw:.2f}\t{logp:.2f}\t{tpsa:.2f}\t"
f"{rot_bonds}\t{aromatic_rings}\t{total_rings}\t"
f"{hba}\t{hbd}\t"
f"{logS:.2f}\t{ro5}\n"
)
print("Procesamiento completado correctamente.")
print(f"Resultados escritos en: {output_file}")Name SMILES Fsp3 Fsp3_class StereoCenters Chirality MolWeight LogP TPSA RotBonds AromaticRings TotalRings HBA HBD LogS_ESOL Ro5_violations
DB00006 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O 0.541 Fsp3 intermedia 16 Quiral 2180.32 -8.12 901.57 66 3 6 29 28 -13.75 3
DB00014 CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O 0.508 Fsp3 intermedia 9 Quiral 1269.43 -3.11 495.89 31 4 6 16 17 -9.96 3
DB00027 CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCCO 0.510 Fsp3 intermedia 13 Quiral 1811.25 4.87 519.89 51 8 8 16 20 -28.88 3
DB00035 NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O 0.478 Fsp3 intermedia 7 Quiral 1069.24 -4.13 435.41 19 2 4 15 14 -5.52 3
DB00050 CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O 0.429 Fsp3 intermedia 10 Quiral 1431.06 -0.51 495.67 38 5 6 16 17 -16.05 3
DB00080 CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O 0.528 Fsp3 intermedia 13 Quiral 1620.69 -5.62 702.02 35 3 4 24 22 -10.02 3
DB00091 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 0.790 Fsp3 alta 12 Quiral 1202.63 3.27 278.80 15 0 1 12 5 -17.36 2
DB00106 CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O 0.458 Fsp3 intermedia 10 Quiral 1416.09 1.17 424.98 38 5 6 16 13 -18.41 3
DB00114 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 0.250 Fsp3 baja 0 No quiral 247.14 0.52 116.95 4 1 1 5 3 -3.61 0
DB00115 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2 0.619 Fsp3 alta 15 Quiral 1355.39 2.72 477.85 27 2 8 21 9 -19.02 3
DB00118 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N 0.600 Fsp3 intermedia 6 Quiral 398.45 -3.26 185.46 7 2 3 11 4 0.56 1
DB00119 CC(=O)C(O)=O 0.333 Fsp3 intermedia 0 No quiral 88.06 -0.34 54.37 1 0 0 2 1 0.12 0
DB00120 N[C@@H](CC1=CC=CC=C1)C(O)=O 0.222 Fsp3 baja 1 Quiral 165.19 0.64 63.32 3 1 1 2 2 -2.91 0
DB00121 [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 0.800 Fsp3 alta 3 Quiral 244.32 0.80 78.43 5 0 2 3 3 -3.41 0
DB00122 C[N+](C)(C)CCO 1.000 Fsp3 alta 0 No quiral 104.17 -0.32 20.23 2 0 0 1 1 -0.14 0
DB00123 NCCCC[C@H](N)C(O)=O 0.833 Fsp3 alta 1 Quiral 146.19 -0.47 89.34 5 0 0 3 3 -0.52 0
DB00126 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO 0.500 Fsp3 intermedia 2 Quiral 176.12 -1.41 107.22 2 0 1 6 4 0.78 0
DB00128 N[C@@H](CC(O)=O)C(O)=O 0.500 Fsp3 intermedia 1 Quiral 133.10 -1.13 100.62 3 0 0 3 3 0.72 0
DB00129 NCCC[C@H](N)C(O)=O 0.800 Fsp3 alta 1 Quiral 132.16 -0.86 89.34 4 0 0 3 3 0.27 0
DB00130 N[C@@H](CCC(N)=O)C(O)=O 0.600 Fsp3 intermedia 1 Quiral 146.15 -1.34 106.41 4 0 0 3 3 0.84 0
DB00131 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 0.500 Fsp3 intermedia 4 Quiral 347.22 -1.86 186.07 4 2 3 10 5 -0.82 0
DB00132 CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 0.611 Fsp3 alta 0 No quiral 278.44 5.66 37.30 13 0 0 1 1 -11.57 1
DB00134 CSCC[C@H](N)C(O)=O 0.800 Fsp3 alta 1 Quiral 149.22 0.15 63.32 4 0 0 3 2 -1.42 0
DB00135 [H][C@](N)(CC1=CC=C(O)C=C1)C(O)=O 0.222 Fsp3 baja 1 Quiral 181.19 0.35 83.55 3 1 1 3 3 -2.63 0
DB00136 C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C 0.778 Fsp3 alta 6 Quiral 416.65 5.70 60.69 6 0 3 3 3 -12.56 1
DB00137 C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 0.450 Fsp3 intermedia 3 Quiral 568.89 10.40 40.46 10 0 2 2 2 -21.39 2
DB00138 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O 0.667 Fsp3 alta 2 Quiral 240.31 -0.81 126.64 7 0 0 6 4 -1.09 0
DB00139 OC(=O)CCC(O)=O 0.500 Fsp3 intermedia 0 No quiral 118.09 -0.06 74.60 3 0 0 2 2 -0.72 0
DB00140 CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 0.412 Fsp3 intermedia 3 Quiral 376.37 -1.72 161.56 5 1 3 9 5 -1.17 0
DB00141 [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO 0.750 Fsp3 alta 4 Quiral 221.21 -3.23 127.09 6 0 0 6 5 2.80 0
DB00142 N[C@@H](CCC(O)=O)C(O)=O 0.600 Fsp3 intermedia 1 Quiral 147.13 -0.74 100.62 4 0 0 3 3 -0.07 0
DB00143 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O 0.600 Fsp3 intermedia 2 Quiral 307.33 -2.21 158.82 9 0 0 6 6 0.20 1
DB00145 NCC(O)=O 0.500 Fsp3 intermedia 0 No quiral 75.07 -0.97 63.32 1 0 0 2 2 1.20 0
DB00146 C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C 0.778 Fsp3 alta 5 Quiral 400.65 6.73 40.46 6 0 3 2 2 -13.94 1
DB00148 CN(CC(O)=O)C(N)=N 0.500 Fsp3 intermedia 0 No quiral 131.13 -1.10 90.41 2 0 0 2 3 0.77 0
DB00150 N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O 0.182 Fsp3 baja 1 Quiral 204.23 1.12 79.11 3 2 2 2 3 -4.02 0
DB00151 N[C@@H](CS)C(O)=O 0.667 Fsp3 alta 1 Quiral 121.16 -0.67 63.32 2 0 0 3 3 0.22 0
DB00152 CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 0.417 Fsp3 intermedia 0 No quiral 265.36 0.61 75.91 4 2 2 5 2 -3.93 0
DB00153 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C 0.714 Fsp3 alta 6 Quiral 396.66 7.64 20.23 5 0 3 1 1 -15.20 1
DB00156 C[C@@H](O)[C@H](N)C(O)=O 0.750 Fsp3 alta 2 Quiral 119.12 -1.22 83.55 2 0 0 3 3 1.07 0
DB00157 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0.524 Fsp3 intermedia 10 Quiral 665.45 -2.69 317.62 11 2 5 18 8 -3.05 3
DB00158 NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 0.211 Fsp3 baja 1 Quiral 441.40 -0.04 213.28 9 3 3 9 6 -5.04 1
DB00159 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O 0.450 Fsp3 intermedia 0 No quiral 302.46 5.99 37.30 13 0 0 1 1 -12.31 1
DB00161 CC(C)[C@H](N)C(O)=O 0.800 Fsp3 alta 1 Quiral 117.15 0.05 63.32 2 0 0 2 2 -0.82 0
DB00162 C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C 0.500 Fsp3 intermedia 0 No quiral 286.46 5.51 20.23 5 0 1 1 1 -10.90 1
DB00163 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C 0.793 Fsp3 alta 3 Quiral 430.72 8.84 29.46 12 1 2 2 1 -18.13 1
DB00165 CC1=C(O)C(CO)=C(CO)C=N1 0.375 Fsp3 intermedia 0 No quiral 169.18 0.08 73.58 2 1 1 4 3 -2.04 0
DB00166 OC(=O)CCCC[C@@H]1CCSS1 0.875 Fsp3 alta 1 Quiral 206.33 2.79 37.30 5 0 1 3 1 -6.01 0
DB00169 CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C 0.778 Fsp3 alta 5 Quiral 384.65 7.62 20.23 6 0 3 1 1 -15.11 1
DB00170 CC1=CC(=O)C2=CC=CC=C2C1=O 0.091 Fsp3 baja 0 No quiral 172.18 2.01 34.14 0 1 2 2 0 -4.51 0
DB00173 NC1=C2NC=NC2=NC=N1 0.000 Fsp3 baja 0 No quiral 135.13 -0.06 80.48 0 2 2 4 2 -1.35 0
DB00174 N[C@@H](CC(N)=O)C(O)=O 0.500 Fsp3 intermedia 1 Quiral 132.12 -1.73 106.41 3 0 0 3 3 1.63 0
DB00175 [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC 0.739 Fsp3 alta 8 Quiral 424.53 2.44 124.29 10 0 2 6 4 -8.01 0