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added train data and updated input processing
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EleniLitsa committed Sep 25, 2020
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13 changes: 9 additions & 4 deletions README.md
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Expand Up @@ -26,15 +26,20 @@ pip install -e .
## Prediction of human metabolites for small molecules

### Get Trained models
Download trained models from this [link](https://rice.box.com/s/5jeb5pp0a3jjr3jvkakfmck4gi71opo0) and place thm inside the folder models.
Step 1: Download trained models from this [link](https://rice.box.com/s/5jeb5pp0a3jjr3jvkakfmck4gi71opo0) and place thm inside the folder models.

### Prepare data
Prepare a txt file with the molecules in SMILES notation (A sample is given in datasets/test/input.txt). Then prepare (tokenise) the data for translation:
Step 2: Prepare a file (csv or txt) with the molecules in SMILES notation (Sample input files are given in datasets/test/input.csv and input.txt).
Recommended use: store the files in a csv file where the 1st colum indicating the molecule ID/name and the second colum containing the SMILES representation.
Then prepare the data (canonicalise and tokenise SMILES) for translation:

```bash
python prepare_input_file.py ${infile}
python prepare_input_file.py -input_file ${infile} -output_file ${outfile} -col ${col}
```
`infile` (optional) the name of the input txt file. Default: input.txt
`infile` the name of the input, csv or txt, file.
`outfile` (optional) the name of the output txt file which will contain the processed data. Default: processed_data.txt
`col` (optional) if the input file is in csv format, the user can specify the colum that contains the molecules SMILES. Default: 1 (2nd column)

### Translate

```bash
Expand Down
84 changes: 84 additions & 0 deletions datasets/test/input.csv
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osthole,COc1ccc2ccc(=O)oc2c1CC=C(C)C
TAK-438,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
suvorexant,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1
TSAHC,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
ripasudil,C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
crizotinib,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
PBPA,CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
S002-333,COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3CC2C(N)=O)cc1
metoclopramide,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
teneligliptin,Cc1cc(N2CCN([C@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
venetoclax,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
CINPA1,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
bupropion (S- and R-),C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
imipramine,CN(C)CCCN1c2ccccc2CCc2ccccc21
lapatinib,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
dasabuvir,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
atomoxetine,CNCC[C@@H](Oc1ccccc1C)c1ccccc1
turinabol,C[C@]12C=CC(=O)C(Cl)=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O
axitinib,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
bosentan,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
GDC-0623,O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
montelukast,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
olanzapine,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
benzbromarone,CCC1Oc2ccccc2C1C(=O)c1cc(Br)c(O)c(Br)c1
trimethoprim,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
ifosfamide,O=P1(NCCCl)OCCCN1CCCl
lenvatinib,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
evodiamine,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
ticlopidine,Clc1ccccc1CN1CCc2sccc2C1
tylenol,CC(=O)Nc1ccc(O)cc1
Temazepam,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
Lamotrigine,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
Phentermine,CC(C)(N)Cc1ccccc1
Butalbital,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
Topiramate,CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Travoprost,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
Atenolol,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
Phenylephrine,CNC[C@H](O)c1cccc(O)c1
Prochlorperazine,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
Raloxifene,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
Meclizine,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
Terazosin,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
Loxoprofen,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
Molsidomine,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1
Amifampridine,Nc1ccncc1N
Flosequinan,Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21
Ciprofloxacin,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Chlorquinaldol,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
DB00201,Cn1c(=O)c2c(ncn2C)n(C)c1=O
DB00557,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
DB00714,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
DB00721,CCN(CC)CCOC(=O)c1ccc(N)cc1
DB14028,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
DB00842,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
DB00852,CN[C@@H](C)[C@@H](O)c1ccccc1
DB00868,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1
DB00869,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
DB00927,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
DB00957,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
DB00983,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
DB01017,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
DB01060,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
DB01069,CC(CN1c2ccccc2Sc2ccccc21)N(C)C
DB01118,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
DB01137,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
DB01174,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
DB01190,CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
DB01364,CN[C@@H](C)[C@H](O)c1ccccc1
DB01601,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
DB06201,NC(=O)c1cn(Cc2c(F)cccc2F)nn1
DB07565,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
DB00446,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
DB08816,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
DB08868,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
DB14569,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1
DB09274,C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
DB11365,O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O
DB11642,Clc1ccc(CCCOCCCN2CCCCC2)cc1
DB12466,NC(=O)c1nc(F)cnc1O
DB12887,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
DB13609,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
DB13729,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
DB13848,N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O
DB14669,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
84 changes: 84 additions & 0 deletions datasets/test/test_molecules_source.txt
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C O c 1 c c c 2 c c c ( = O ) o c 2 c 1 C C = C ( C ) C
C N C c 1 c c ( - c 2 c c c c c 2 F ) n ( S ( = O ) ( = O ) c 2 c c c n c 2 ) c 1
C c 1 c c c ( - n 2 n c c n 2 ) c ( C ( = O ) N 2 C C N ( c 3 n c 4 c c ( Cl ) c c c 4 o 3 ) C C C 2 C ) c 1
C c 1 c c c ( S ( = O ) ( = O ) N c 2 c c c ( C ( = O ) / C = C / c 3 c c c ( O ) c c 3 ) c c 2 ) c c 1
C [C@H] 1 C N C C C N 1 S ( = O ) ( = O ) c 1 c c c c 2 c n c c ( F ) c 1 2
C [C@@H] ( O c 1 c c ( - c 2 c n n ( C 3 C C N C C 3 ) c 2 ) c n c 1 N ) c 1 c ( Cl ) c c c ( F ) c 1 Cl
C C ( C ) C N C c 1 c c c ( - c 2 c c c c c 2 S ( = O ) ( = O ) N 2 C C C C 2 ) c c 1
C O c 1 c c c ( S ( = O ) ( = O ) N 2 C c 3 [nH] c 4 c c c c c 4 c 3 C C 2 C ( N ) = O ) c c 1
C C N ( C C ) C C N C ( = O ) c 1 c c ( Cl ) c ( N ) c c 1 O C
C c 1 c c ( N 2 C C N ( [C@H] 3 C N [C@H] ( C ( = O ) N 4 C C S C 4 ) C 3 ) C C 2 ) n ( - c 2 c c c c c 2 ) n 1
C C 1 ( C ) C C C ( C N 2 C C N ( c 3 c c c ( C ( = O ) N S ( = O ) ( = O ) c 4 c c c ( N C C 5 C C O C C 5 ) c ( [N+] ( = O ) [O-] ) c 4 ) c ( O c 4 c n c 5 [nH] c c c 5 c 4 ) c 3 ) C C 2 ) = C ( c 2 c c c ( Cl ) c c 2 ) C 1
C C O C ( = O ) N c 1 c c c 2 c ( c 1 ) N ( C ( = O ) C N ( C C ) C C ) c 1 c c c c c 1 C C 2
C [C@H] ( N C ( C ) ( C ) C ) C ( = O ) c 1 c c c c ( Cl ) c 1
C N ( C ) C C C N 1 c 2 c c c c c 2 C C c 2 c c c c c 2 1
C S ( = O ) ( = O ) C C N C c 1 c c c ( - c 2 c c c 3 n c n c ( N c 4 c c c ( O C c 5 c c c c ( F ) c 5 ) c ( Cl ) c 4 ) c 3 c 2 ) o 1
C O c 1 c ( - c 2 c c c 3 c c ( N S ( C ) ( = O ) = O ) c c c 3 c 2 ) c c ( - n 2 c c c ( = O ) [nH] c 2 = O ) c c 1 C ( C ) ( C ) C
C N C C [C@@H] ( O c 1 c c c c c 1 C ) c 1 c c c c c 1
C [C@] 1 2 C = C C ( = O ) C ( Cl ) = C 1 C C [C@H] 1 [C@H] 2 C C [C@] 2 ( C ) [C@@H] 1 C C [C@] 2 ( C ) O
C N C ( = O ) c 1 c c c c c 1 S c 1 c c c 2 c ( / C = C / c 3 c c c c n 3 ) n [nH] c 2 c 1
C O c 1 c c c c c 1 O c 1 c ( N S ( = O ) ( = O ) c 2 c c c ( C ( C ) ( C ) C ) c c 2 ) n c ( - c 2 n c c c n 2 ) n c 1 O C C O
O = C ( N O C C O ) c 1 c c c 2 c n c n 2 c 1 N c 1 c c c ( I ) c c 1 F
C C ( C ) ( O ) c 1 c c c c c 1 C C [C@@H] ( S C C 1 ( C C ( = O ) O ) C C 1 ) c 1 c c c c ( / C = C / c 2 c c c 3 c c c ( Cl ) c c 3 n 2 ) c 1
C c 1 c c 2 c ( s 1 ) N c 1 c c c c c 1 N = C 2 N 1 C C N ( C ) C C 1
C C C 1 O c 2 c c c c c 2 C 1 C ( = O ) c 1 c c ( Br ) c ( O ) c ( Br ) c 1
C O c 1 c c ( C c 2 c n c ( N ) n c 2 N ) c c ( O C ) c 1 O C
O = P 1 ( N C C Cl ) O C C C N 1 C C Cl
C O c 1 c c 2 n c c c ( O c 3 c c c ( N C ( = O ) N C 4 C C 4 ) c ( Cl ) c 3 ) c 2 c c 1 C ( N ) = O
C N 1 c 2 c c c c c 2 C ( = O ) N 2 C C c 3 c ( [nH] c 4 c c c c c 3 4 ) C 2 1
Cl c 1 c c c c c 1 C N 1 C C c 2 s c c c 2 C 1
C C ( = O ) N c 1 c c c ( O ) c c 1
C N 1 C ( = O ) C ( O ) N = C ( c 2 c c c c c 2 ) c 2 c c ( Cl ) c c c 2 1
N c 1 n n c ( - c 2 c c c c ( Cl ) c 2 Cl ) c ( N ) n 1
C C ( C ) ( N ) C c 1 c c c c c 1
C = C C C 1 ( C C ( C ) C ) C ( = O ) N C ( = O ) N C 1 = O
C C 1 ( C ) O [C@@H] 2 C O [C@@] 3 ( C O S ( N ) ( = O ) = O ) O C ( C ) ( C ) O [C@H] 3 [C@@H] 2 O 1
C C ( C ) O C ( = O ) C C C / C = C \ C [C@H] 1 [C@@H] ( O ) C [C@@H] ( O ) [C@@H] 1 / C = C / [C@@H] ( O ) C O c 1 c c c c ( C ( F ) ( F ) F ) c 1
C C ( C ) N C C ( O ) C O c 1 c c c ( C C ( N ) = O ) c c 1
C N C [C@H] ( O ) c 1 c c c c ( O ) c 1
C N 1 C C N ( C C C N 2 c 3 c c c c c 3 S c 3 c c c ( Cl ) c c 3 2 ) C C 1
O = C ( c 1 c c c ( O C C N 2 C C C C C 2 ) c c 1 ) c 1 c ( - c 2 c c c ( O ) c c 2 ) s c 2 c c ( O ) c c c 1 2
C c 1 c c c c ( C N 2 C C N ( C ( c 3 c c c c c 3 ) c 3 c c c ( Cl ) c c 3 ) C C 2 ) c 1
C O c 1 c c 2 n c ( N 3 C C N ( C ( = O ) C 4 C C C O 4 ) C C 3 ) n c ( N ) c 2 c c 1 O C
C C ( C ( = O ) O ) c 1 c c c ( C C 2 C C C C 2 = O ) c c 1
C C O C ( = O ) [N-] c 1 c [n+] ( N 2 C C O C C 2 ) n o 1
N c 1 c c n c c 1 N
C n 1 c c ( S ( C ) = O ) c ( = O ) c 2 c c c ( F ) c c 2 1
O = C ( O ) c 1 c n ( C 2 C C 2 ) c 2 c c ( N 3 C C N C C 3 ) c ( F ) c c 2 c 1 = O
C c 1 c c c 2 c ( Cl ) c c ( Cl ) c ( O ) c 2 n 1
C n 1 c ( = O ) c 2 c ( n c n 2 C ) n ( C ) c 1 = O
O C C O C C N 1 C C N ( C ( c 2 c c c c c 2 ) c 2 c c c ( Cl ) c c 2 ) C C 1
C N 1 C C c 2 c c c c 3 c 2 [C@H] 1 C c 1 c c c ( O ) c ( O ) c 1 - 3
C C N ( C C ) C C O C ( = O ) c 1 c c c ( N ) c c 1
O = C 1 C N = C ( c 2 c c c c c 2 ) c 2 c c ( Cl ) c c c 2 N 1
O = C 1 N c 2 c c c ( Cl ) c c 2 C ( c 2 c c c c c 2 ) = N C 1 O
C N [C@@H] ( C ) [C@@H] ( O ) c 1 c c c c c 1
C C C C N c 1 c c c ( C ( = O ) O C C O C C O C C O C C O C C O C C O C C O C C O C C O C ) c c 1
C C N [C@H] 1 C [C@H] ( C ) S ( = O ) ( = O ) c 2 s c ( S ( N ) ( = O ) = O ) c c 2 1
N C ( N ) = N c 1 n c ( C S C C C ( N ) = N S ( N ) ( = O ) = O ) c s 1
C # C [C@] 1 ( O C ( C ) = O ) C C [C@H] 2 [C@@H] 3 C C C 4 = C / C ( = N / O ) C C [C@@H] 4 [C@H] 3 C C [C@@] 2 1 C C
C O c 1 c c c ( C C ( C ) N C C ( O ) c 2 c c c ( O ) c ( N C = O ) c 2 ) c c 1
C N ( C ) c 1 c c c ( O ) c 2 c 1 C [C@H] 1 C [C@H] 3 [C@H] ( N ( C ) C ) C ( O ) = C ( C ( N ) = O ) C ( = O ) [C@@] 3 ( O ) C ( O ) = C 1 C 2 = O
C C 1 ( C ) S [C@@H] 2 [C@H] ( N C ( = O ) [C@H] ( N ) c 3 c c c ( O ) c c 3 ) C ( = O ) N 2 [C@H] 1 C ( = O ) O
C C ( C N 1 c 2 c c c c c 2 S c 2 c c c c c 2 1 ) N ( C ) C
C C C C c 1 o c 2 c c c c c 2 c 1 C ( = O ) c 1 c c ( I ) c ( O C C N ( C C ) C C ) c ( I ) c 1
C [C@H] 1 C O c 2 c ( N 3 C C N ( C ) C C 3 ) c ( F ) c c 3 c ( = O ) c ( C ( = O ) O ) c n 1 c 2 3
C C C 1 ( c 2 c c c c c 2 ) C ( = O ) N C ( = O ) N C 1 = O
C C C [C@@H] 1 C [C@@H] ( C ( = O ) N C ( C ( C ) Cl ) [C@H] 2 O [C@H] ( S C ) [C@H] ( O ) [C@@H] ( O ) [C@H] 2 O ) N ( C ) C 1
C N [C@@H] ( C ) [C@H] ( O ) c 1 c c c c c 1
C c 1 c c c c ( C ) c 1 O C C ( = O ) N [C@@H] ( C c 1 c c c c c 1 ) [C@@H] ( O ) C [C@H] ( C c 1 c c c c c 1 ) N C ( = O ) [C@H] ( C ( C ) C ) N 1 C C C N C 1 = O
N C ( = O ) c 1 c n ( C c 2 c ( F ) c c c c 2 F ) n n 1
O = C ( O ) C C C ( = O ) O C [C@@H] ( N C ( = O ) C ( Cl ) Cl ) [C@H] ( O ) c 1 c c c ( [N+] ( = O ) [O-] ) c c 1
O = C ( N [C@H] ( C O ) [C@H] ( O ) c 1 c c c ( [N+] ( = O ) [O-] ) c c 1 ) C ( Cl ) Cl
C C C S c 1 n c ( N [C@@H] 2 C [C@H] 2 c 2 c c c ( F ) c ( F ) c 2 ) c 2 n n n ( [C@@H] 3 C [C@H] ( O C C O ) [C@@H] ( O ) [C@H] 3 O ) c 2 n 1
C C C C C C C C c 1 c c c ( C C C ( N ) ( C O ) C O ) c c 1
C n 1 n n c ( - c 2 c c c ( - c 3 c c c ( N 4 C [C@H] ( C O ) O C 4 = O ) c c 3 F ) c n 2 ) n 1
C [C@@H] 1 C C [C@H] 2 [C@@H] ( C ) [C@H] ( O C ( = O ) C C C ( = O ) O ) O [C@@H] 3 O [C@@] 4 ( C ) C C [C@@H] 1 [C@@] 2 3 O O 4
O = C ( O ) c 1 c c ( O ) c 2 c ( c 1 ) C ( C 1 c 3 c c ( C ( = O ) O ) c c ( O ) c 3 C ( = O ) c 3 c ( O C 4 O C ( C O ) C ( O ) C ( O ) C 4 O ) c c c c 3 1 ) c 1 c c c c ( O C 3 O C ( C O ) C ( O ) C ( O ) C 3 O ) c 1 C 2 = O
Cl c 1 c c c ( C C C O C C C N 2 C C C C C 2 ) c c 1
N C ( = O ) c 1 n c ( F ) c n c 1 O
C C N ( c 1 c c ( - c 2 c c c ( C N 3 C C O C C 3 ) c c 2 ) c c ( C ( = O ) N C c 2 c ( C ) c c ( C ) [nH] c 2 = O ) c 1 C ) C 1 C C O C C 1
C C O C ( = O ) c 1 c ( C S c 2 c c c c c 2 ) n ( C ) c 2 c c ( Br ) c ( O ) c ( C N ( C ) C ) c 1 2
C N ( C ) C ( = O ) C O C ( = O ) C c 1 c c c ( O C ( = O ) c 2 c c c ( N C ( = N ) N ) c c 2 ) c c 1
N [C@@H] ( C c 1 c c ( O ) c ( O ) c c 1 [18F] ) C ( = O ) O
C [C@H] 1 C [C@H] 2 [C@@H] 3 C C C 4 = C C ( = O ) C = C [C@] 4 ( C ) [C@@] 3 ( F ) [C@@H] ( O ) C [C@] 2 ( C ) [C@@] 1 ( O ) C ( = O ) C O P ( = O ) ( O ) O
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