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add mol processing API (#7773)

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* fix aliasing bug in MultithreadedSDMolSupplier

* update GeneralFileReader to v2 API

* add backwards incompatibility note

* v1 of this

* The helper function needs to be inline

* forgot the tests

* allow non-threadsafe builds

* MultithreadedMolSuppliers can now be destroyed without being used.

This was previously not possible

* add callbacks to the multithreaded readers

* document the new functions

* switch to storing the queues in unique_ptrs

* does not work

* only do those tests when in MT mode

* more generalfilereader cleanup

* tests pass

* passes tests

* extremely basic python wrapper

* better wrapper

* does not work

* tests pass

* test data

* fix failing test on ARM macs

we need to followup on why the wedging is different here

* move some stuff to the cpp file

the idea is to have the windows DLL builds not break

* fix(?) win64 linkage problems

* remove a warning in non-multi-threaded builds

* fix non-multi-threaded work

* well, at least local windows builds work

* remove duplicated code

* refactoring
simplification?

* simplify mutext handling

* review suggestions
This commit is contained in:
Greg Landrum
2024-09-19 18:42:25 +02:00
committed by GitHub
parent c8cd4e7c20
commit bb066c43f4
14 changed files with 1439 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
Code/GraphMol/CMakeLists.txt
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@@ -123,6 +123,7 @@ add_subdirectory(ScaffoldNetwork)
add_subdirectory(MolEnumerator)
add_subdirectory(Abbreviations)
add_subdirectory(GeneralizedSubstruct)
add_subdirectory(MolProcessing)
rdkit_test(graphmolTest1 test1.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol

18
Code/GraphMol/FileParsers/GeneralFileReader.h
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@@ -52,7 +52,7 @@ const std::vector<std::string> supportedCompressionFormats{"gz"};
//! returns true on success, otherwise false
//! Note: Error handeling is done in the getSupplier method
void determineFormat(const std::string path, std::string &fileFormat,
inline void determineFormat(const std::string path, std::string &fileFormat,
std::string &compressionFormat) {
//! filename without compression format
std::string basename;
@@ -96,7 +96,7 @@ void determineFormat(const std::string path, std::string &fileFormat,
- the caller owns the memory and therefore the pointer must be deleted
*/
std::unique_ptr<FileParsers::MolSupplier> getSupplier(
inline std::unique_ptr<FileParsers::MolSupplier> getSupplier(
const std::string &path, const struct SupplierOptions &opt) {
std::string fileFormat = "";
std::string compressionFormat = "";
@@ -115,6 +115,20 @@ std::unique_ptr<FileParsers::MolSupplier> getSupplier(
#endif
}
if ((!(*strm)) || strm->bad()) {
std::ostringstream errout;
errout << "Bad input file " << path;
delete strm;
throw BadFileException(errout.str());
}
strm->peek();
if (strm->bad() || strm->eof()) {
std::ostringstream errout;
errout << "Invalid input file " << path;
delete strm;
throw BadFileException(errout.str());
}
#ifdef RDK_BUILD_THREADSAFE_SSS
FileParsers::MultithreadedMolSupplier::Parameters params;
params.numWriterThreads = getNumThreadsToUse(opt.numWriterThreads);

1
Code/GraphMol/FileParsers/MolSupplier.h
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@@ -108,7 +108,6 @@ class RDKIT_FILEPARSERS_EXPORT MolSupplier {
delete strm;
throw BadFileException(errout.str());
}
strm->peek();
if (strm->bad() || strm->eof()) {
std::ostringstream errout;

12
Code/GraphMol/MolDraw2D/catch_tests.cpp
View File

@@ -9916,10 +9916,18 @@ TEST_CASE("Github 7739 - Bad multi-coloured wedge") {
std::regex bond6(
"<path class='bond-6 atom-7 atom-5' .*style='fill:#000000;"
"fill-rule:evenodd;fill-opacity:1;stroke:#000000;");
size_t nOccurrences = std::distance(
size_t nOccurrences6 = std::distance(
std::sregex_token_iterator(text.begin(), text.end(), bond6),
std::sregex_token_iterator());
CHECK(nOccurrences == 2);
// on ARM macs we were getting different wedging... that needs to be looked
// into separately
std::regex bond19(
"<path class='bond-19 atom-7 atom-1' .*style='fill:#000000;"
"fill-rule:evenodd;fill-opacity:1;stroke:#000000;");
size_t nOccurrences19 = std::distance(
std::sregex_token_iterator(text.begin(), text.end(), bond19),
std::sregex_token_iterator());
CHECK((nOccurrences6 == 2 || nOccurrences19 == 2));
check_file_hash(fileStem + "1.svg");
}

13
Code/GraphMol/MolProcessing/CMakeLists.txt Normal file
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@@ -0,0 +1,13 @@
rdkit_library(MolProcessing
MolProcessing.cpp
LINK_LIBRARIES FileParsers Fingerprints RDStreams RDGeneral)
target_compile_definitions(MolProcessing PRIVATE RDKIT_MOLPROCESSING_BUILD)
rdkit_headers(MolProcessing.h DEST GraphMol/MolProcessing)
rdkit_catch_test(testMolProcessing processing_tests.cpp
LINK_LIBRARIES MolProcessing )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)
endif()

146
Code/GraphMol/MolProcessing/MolProcessing.cpp Normal file
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@@ -0,0 +1,146 @@
//
// Copyright (C) 2024 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include "Processing.h"
namespace RDKit {
namespace MolProcessing {
namespace details {
GeneralMolSupplier::SupplierOptions defaultSupplierOptions;
inline std::unique_ptr<FileParsers::MolSupplier> getSupplier(
const std::string &fileName,
const GeneralMolSupplier::SupplierOptions &options) {
#ifdef RDK_BUILD_THREADSAFE_SSS
static std::once_flag flag;
std::call_once(flag, []() { defaultSupplierOptions.numWriterThreads = 4; });
#endif
return GeneralMolSupplier::getSupplier(fileName, options);
}
} // namespace details
namespace {
#ifdef RDK_BUILD_THREADSAFE_SSS
inline std::mutex &get_fp_mutex() {
// create on demand
static std::mutex _mutex;
return _mutex;
}
template <typename T>
std::vector<std::unique_ptr<T>> mtWorker(
v2::FileParsers::MultithreadedMolSupplier *suppl,
std::function<T *(RWMol &)> func) {
PRECONDITION(suppl, "no supplier");
std::map<unsigned int, std::unique_ptr<T>> accum;
auto workerfunc = [&](RWMol &mol, const std::string &,
unsigned int recordId) {
auto item = func(mol);
{
std::lock_guard<std::mutex> lock(get_fp_mutex());
accum[recordId].reset(item);
}
};
suppl->setWriteCallback(workerfunc);
// loop over the supplier to make sure we read everything
while (!suppl->atEnd()) {
auto mol = suppl->next();
}
// convert the map to a vector and get the results in the input order
auto maxv = 0u;
for (const auto &pr : accum) {
maxv = std::max(maxv, pr.first);
}
std::vector<std::unique_ptr<T>> results(maxv);
for (auto &pr : accum) {
results[pr.first - 1] = std::move(pr.second);
}
return results;
}
#endif
template <typename T>
std::vector<std::unique_ptr<T>> worker(v2::FileParsers::MolSupplier *suppl,
std::function<T *(RWMol &)> func) {
PRECONDITION(suppl, "no supplier");
// if we are using a multi-threaded supplier then we can register a write
// callback to do our processing multi-threaded too
#ifdef RDK_BUILD_THREADSAFE_SSS
auto tsuppl =
dynamic_cast<v2::FileParsers::MultithreadedMolSupplier *>(suppl);
if (tsuppl) {
return mtWorker(tsuppl, func);
} else {
#else
{
#endif
// otherwise we just loop through the molecules
std::vector<std::unique_ptr<T>> results;
while (!suppl->atEnd()) {
auto mol = suppl->next();
if (mol) {
auto fp = func(*mol);
results.emplace_back(fp);
} else if (!suppl->atEnd()) {
results.emplace_back(nullptr);
}
}
return results;
}
}
} // namespace
//! \brief Get fingerprints for all of the molecules in a file
/*!
\param fileName the name of the file to read
\param options options controlling how the file is read, if not provided
four threads will be used whegn reading the file
\param generator the fingerprint generator to use, if not provided,
Morgan fingerprints with radius of 3 will be used.
\return an ExplicitBitVect,bitset pair, the first containing the
fingerprints and the second a bitset indicating which molecules were
successfully read
*/
template <typename OutputType>
std::vector<std::unique_ptr<ExplicitBitVect>> getFingerprintsForMolsInFile(
const std::string &fileName,
const GeneralMolSupplier::SupplierOptions &options,
FingerprintGenerator<OutputType> *generator) {
auto suppl = details::getSupplier(fileName, options);
std::unique_ptr<FingerprintGenerator<OutputType>> morgan;
if (generator == nullptr) {
morgan.reset(MorganFingerprint::getMorganGenerator<OutputType>(3));
generator = morgan.get();
}
std::function<ExplicitBitVect *(RWMol &)> func = [&](RWMol &mol) {
return generator->getFingerprint(mol);
};
auto results = worker(suppl.get(), func);
return results;
}
template RDKIT_MOLPROCESSING_EXPORT
std::vector<std::unique_ptr<ExplicitBitVect>>
getFingerprintsForMolsInFile(
const std::string &fileName,
const GeneralMolSupplier::SupplierOptions &options,
FingerprintGenerator<std::uint32_t> *generator);
template RDKIT_MOLPROCESSING_EXPORT
std::vector<std::unique_ptr<ExplicitBitVect>>
getFingerprintsForMolsInFile(
const std::string &fileName,
const GeneralMolSupplier::SupplierOptions &options,
FingerprintGenerator<std::uint64_t> *generator);
} // namespace MolProcessing
} // namespace RDKit

42
Code/GraphMol/MolProcessing/Processing.h Normal file
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@@ -0,0 +1,42 @@
//
// Copyright (C) 2024 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_MOLPROCESSING_H
#define RD_MOLPROCESSING_H
#include <vector>
#include <boost/dynamic_bitset.hpp>
#include <DataStructs/BitVects.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FileParsers/GeneralFileReader.h>
#include <GraphMol/Fingerprints/FingerprintGenerator.h>
#include <GraphMol/Fingerprints/MorganGenerator.h>
#ifdef RDK_BUILD_THREADSAFE_SSS
#include <thread>
#include <mutex>
#endif
namespace RDKit {
namespace MolProcessing {
namespace details {
RDKIT_MOLPROCESSING_EXPORT extern GeneralMolSupplier::SupplierOptions
defaultSupplierOptions;
}
template <typename OutputType = std::uint32_t>
std::vector<std::unique_ptr<ExplicitBitVect>> getFingerprintsForMolsInFile(
const std::string &fileName,
const GeneralMolSupplier::SupplierOptions &options =
details::defaultSupplierOptions,
FingerprintGenerator<OutputType> *generator = nullptr);
} // namespace MolProcessing
} // namespace RDKit
#endif

8
Code/GraphMol/MolProcessing/Wrap/CMakeLists.txt Normal file
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@@ -0,0 +1,8 @@
rdkit_python_extension(rdMolProcessing
rdMolProcessing.cpp
DEST Chem
LINK_LIBRARIES MolProcessing
GraphMol )
add_pytest(pyMolProcessing ${CMAKE_CURRENT_SOURCE_DIR}/testMolProcessing.py)

94
Code/GraphMol/MolProcessing/Wrap/rdMolProcessing.cpp Normal file
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@@ -0,0 +1,94 @@
//
// Copyright (C) 2024 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDBoost/python.h>
#include <RDBoost/Wrap.h>
#include <GraphMol/MolProcessing/Processing.h>
#include <GraphMol/FileParsers/GeneralFileReader.h>
namespace python = boost::python;
using namespace RDKit;
namespace {
template <typename OutputType>
python::tuple getFingerprintsHelper(
const std::string &fileName, python::object pyGenerator,
const GeneralMolSupplier::SupplierOptions &options) {
FingerprintGenerator<OutputType> *generator = nullptr;
if (pyGenerator) {
generator =
python::extract<FingerprintGenerator<OutputType> *>(pyGenerator);
}
std::vector<std::unique_ptr<ExplicitBitVect>> fps;
{
NOGIL gil;
fps = MolProcessing::getFingerprintsForMolsInFile(fileName, options,
generator);
}
python::list pyFingerprints;
for (auto &fp : fps) {
pyFingerprints.append(fp.release());
}
return python::tuple(pyFingerprints);
}
} // namespace
BOOST_PYTHON_MODULE(rdMolProcessing) {
python::scope().attr("__doc__") =
"Module containing functions for working with groups of molecules";
python::class_<GeneralMolSupplier::SupplierOptions>(
"SupplierOptions", "Supplier Options", python::init<>())
.def_readwrite("numThreads",
&GeneralMolSupplier::SupplierOptions::numWriterThreads,
"the number of threads to use while working")
.def_readwrite("sanitize", &GeneralMolSupplier::SupplierOptions::sanitize)
.def_readwrite("removeHs", &GeneralMolSupplier::SupplierOptions::removeHs)
.def_readwrite("strictParsing",
&GeneralMolSupplier::SupplierOptions::strictParsing)
.def_readwrite("delimiter",
&GeneralMolSupplier::SupplierOptions::delimiter,
"used for SMILES files")
.def_readwrite("smilesColumn",
&GeneralMolSupplier::SupplierOptions::smilesColumn,
"used for SMILES files")
.def_readwrite("nameColumn",
&GeneralMolSupplier::SupplierOptions::nameColumn,
"used for SMILES files")
.def_readwrite("titleLine",
&GeneralMolSupplier::SupplierOptions::titleLine,
"used for SMILES files")
.def_readwrite("nameRecord",
&GeneralMolSupplier::SupplierOptions::nameRecord,
"used for TDT files")
.def_readwrite("confId2D", &GeneralMolSupplier::SupplierOptions::confId2D,
"used for TDT files")
.def_readwrite("confId3D", &GeneralMolSupplier::SupplierOptions::confId3D,
"used for TDT files");
python::def(
"GetFingerprintsForMolsInFile",
(python::tuple(*)(const std::string &, python::object,
const GeneralMolSupplier::SupplierOptions &))
getFingerprintsHelper<std::uint32_t>,
(python::arg("filename"), python::arg("generator") = python::object(),
python::arg("options") = GeneralMolSupplier::SupplierOptions()),
"returns the fingerprints for the molecules in a file (32 bit version)");
python::def(
"GetFingerprintsForMolsInFile",
(python::tuple(*)(const std::string &, python::object,
const GeneralMolSupplier::SupplierOptions &))
getFingerprintsHelper<std::uint64_t>,
(python::arg("filename"), python::arg("generator") = python::object(),
python::arg("options") = GeneralMolSupplier::SupplierOptions()),
"returns the fingerprints for the molecules in a file (64 bit version)");
}

56
Code/GraphMol/MolProcessing/Wrap/testMolProcessing.py Normal file
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@@ -0,0 +1,56 @@
#
# Copyright (C) 2024 Greg Landrum and other RDKit contributors
# @@ All Rights Reserved @@
#
# This file is part of the RDKit.
# The contents are covered by the terms of the BSD license
# which is included in the file license.txt, found at the root
# of the RDKit source tree.
import unittest
#
from rdkit import Chem
from rdkit.Chem import rdMolProcessing
from rdkit.Chem import rdFingerprintGenerator
from rdkit import DataStructs
from rdkit import RDConfig
class TestCase(unittest.TestCase):
def setUp(self):
self.smiFile = RDConfig.RDBaseDir + '/Regress/Data/zinc.leads.500.q.smi'
self.sdFile = RDConfig.RDBaseDir + "/Data/NCI/first_200.props.sdf"
def test1(self):
fpg = rdFingerprintGenerator.GetMorganGenerator()
fps = rdMolProcessing.GetFingerprintsForMolsInFile(self.smiFile)
self.assertEqual(len(fps), 499)
with Chem.SmilesMolSupplier(self.smiFile, delimiter='\t') as suppl:
mols = [next(suppl) for _ in range(3)]
nfps = [fpg.GetFingerprint(m) for m in mols]
self.assertEqual(DataStructs.TanimotoSimilarity(fps[0], fps[1]),
DataStructs.TanimotoSimilarity(nfps[0], nfps[1]))
fps = rdMolProcessing.GetFingerprintsForMolsInFile(self.sdFile)
self.assertEqual(len(fps), 200)
with Chem.SDMolSupplier(self.sdFile) as suppl:
mols = [next(suppl) for _ in range(3)]
nfps = [fpg.GetFingerprint(m) for m in mols]
self.assertAlmostEqual(DataStructs.TanimotoSimilarity(fps[0], fps[1]), 0.0638, places=3)
def test2(self):
fpg = rdFingerprintGenerator.GetMorganGenerator(radius=2)
fps = rdMolProcessing.GetFingerprintsForMolsInFile(self.smiFile, generator=fpg)
self.assertEqual(len(fps), 499)
with Chem.SmilesMolSupplier(self.smiFile, delimiter='\t') as suppl:
mols = [next(suppl) for _ in range(3)]
nfps = [fpg.GetFingerprint(m) for m in mols]
self.assertEqual(DataStructs.TanimotoSimilarity(fps[0], fps[1]),
DataStructs.TanimotoSimilarity(nfps[0], nfps[1]))
if __name__ == '__main__': # pragma: nocover
unittest.main()

52
Code/GraphMol/MolProcessing/processing_tests.cpp Normal file
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@@ -0,0 +1,52 @@
//
// Copyright (C) 2024 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <catch2/catch_all.hpp>
#include "RDGeneral/test.h"
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolProcessing/Processing.h>
#include <RDGeneral/RDLog.h>
using namespace RDKit;
TEST_CASE("getFingerprintsForMolsInFile") {
std::string dirName = getenv("RDBASE");
dirName += "/Data/NCI/";
SECTION("SDF") {
std::string fileName = dirName + "first_200.props.sdf";
auto res = MolProcessing::getFingerprintsForMolsInFile<>(fileName);
CHECK(res.size() == 200);
for (auto i = 0u; i < res.size(); ++i) {
INFO(i);
CHECK(res[i]);
}
}
SECTION("SMILES") {
std::string fileName = dirName + "first_5K.smi";
GeneralMolSupplier::SupplierOptions options;
options.titleLine = false;
boost::logging::disable_logs("rdApp.*");
{
auto res =
MolProcessing::getFingerprintsForMolsInFile<>(fileName, options);
CHECK(res.size() == 4999);
}
{
RDKit::GeneralMolSupplier::SupplierOptions options;
options.numWriterThreads = 1;
options.titleLine = false;
auto res = RDKit::MolProcessing::getFingerprintsForMolsInFile<>(fileName,
options);
CHECK(res.size() == 4999);
}
}
}

2
Code/GraphMol/SubstructLibrary/PatternFactory.cpp
View File

@@ -48,11 +48,11 @@ void internalAddPatterns(SubstructLibrary &sslib, int numThreads,
}
std::vector<ExplicitBitVect *> &fps = ptr->getFingerprints();
unsigned int startIdx = 0;
unsigned int endIdx = sslib.getMolecules().size();
fps.resize(endIdx);
#ifdef RDK_BUILD_THREADSAFE_SSS
unsigned int startIdx = 0;
std::vector<std::future<void>> thread_group;
for (int thread_group_idx = 0; thread_group_idx < numThreads;
++thread_group_idx) {

500
Regress/Data/zinc.frags.500.q.smi Normal file
View File

@@ -0,0 +1,500 @@
c1cc(oc1)C2=NN=C(SC2)NC3CC3 ZINC14201191
c1cc(oc1)/C=C\\2/C(=O)N=C(S2)N ZINC05635792
c1ccc2c(c1)CO[C@@H](N2)c3ccc[nH]3 ZINC01592868
C1C(=O)[C@H]2C(=NC=N2)NC=N1 ZINC21984044
c1ccc2c(c1)[C@@H]3[C@@H](CO2)C=NO3 ZINC36635990
C1CO[C@@H](CO1)CCl ZINC05191046
C[N+](C)(C)CSSC[N+](C)(C)C ZINC01716339
C1=CC(=O)N[C@@H]([C@@H]1[N+](=O)[O-])[NH3+] ZINC03852552
c1cn(c(=O)nc1N)[C@@H]2CS[C@@H](O2)CO ZINC00012346
Cc1c(c(on1)C)c2ccc(o2)C(=O)NC3CC3 ZINC32565198
c1ccc(cc1)S(=O)(=O)N2CCOC2=O ZINC01514414
C1C=C(C[C@@H]2[C@H]1C(=O)NC2=O)Cl ZINC04772870
CC1=C(NC(=O)[C@@H](NC1=O)c2ccccc2)C ZINC28294485
c1ccc(cc1)SCCC(=O)Nn2cnnc2 ZINC02877276
CC(C)N=O ZINC05442063
CC1(C[C@]2(C([C@@]1(C(=[N-])O2)C#N)(C#N)C#N)C)C ZINC04565093
CC(=O)SC1CN(N(C1)C=O)C=O ZINC26893540
c1c(cn[nH]1)NC(=O)OCC(F)(F)F ZINC35764336
C1CC[NH+](CC1)c2c(c(=[N+]3CCCCC3)c2=O)[O-] ZINC26330589
CC(=NNc1[n-]nnn1)C ZINC05382947
c1ccc2c(c1)[C@@H]3CCC(=O)N3CN2 ZINC01650053
c1ccc(cc1)c2c[nH]c(n2)c3c(scn3)N ZINC15226770
CN1C=NS(=O)(=O)c2c1nccc2 ZINC01425144
CC(=O)/C(=C/C=C(Cl)Cl)/Br ZINC04827748
Cc1c(c2c(n1C)-c3ccccc3CC2)C(=O)[O-] ZINC16578517
Cc1c(c(n[nH]1)C)Sc2[nH]ncn2 ZINC27532383
CC1=NCCN1S(=O)(=O)c2ccccc2 ZINC32501717
c1nc([nH]n1)S[C@@H]2CS(=O)(=O)C=C2 ZINC06526079
CC(=O)O[C@@]1(CC(N[N+]1=O)(C)C)C ZINC17058437
c1ccc2c(c1)CN(C(=[NH2+])C23CCOCC3)N ZINC01751973
Cn1c(=O)c2c(c3ccccc3[nH]2)nn1 ZINC00326033
c1cc(oc1)c2nnc3n[nH]c(=S)n3n2 ZINC17059703
c1cc(cnc1)C2=C(NON2)/N=C\\N=O ZINC16010710
C=CC(=[NH2+])N ZINC01723229
C1C=C[C@@H]2C[C@H]1OC2=O ZINC01615913
C1CCC(C1)NC(=[NH2+])CS ZINC17021973
C1CC(=NC1)O ZINC14684428
C1CC/C(=N/NC(=O)N)/CSCC1 ZINC00382897
c1cc(sc1)CCn2cnnc2S ZINC12505079
CC(C)C[C@@H](/C=C/S(=O)(=O)C)[NH3+] ZINC33414786
COC(=O)C1=C[C@H]2[C@@H](C[C@@H]1OC2=O)C#N ZINC05808208
CC1=C([C@@]2([C@@H]3[C@@H]([C@]1(O2)C)C(=O)C=CC3=O)[NH3+])C#N ZINC17139386
c1ccc2c(c1)CCCO2 ZINC06117222
C1C=C[C@@H]([C@@H]1N=O)Cl ZINC05004375
c1cc2c(snc2nc1)N ZINC01669068
CCOC(=O)Nc1csnn1 ZINC01718899
c1cnc(nc1)/N=c\\2/c(nss2)Cl ZINC03033166
c1cc(sc1)c2nc(cs2)N ZINC34363045
C\\1COC(=O)/C1=N\\NC(=S)N ZINC36559000
CCOC(=O)C/C(=C/1\\C(=O)N=C(S1)S)/C ZINC05574391
Cc1cc(no1)c2c(c(no2)C)c3nc(on3)C ZINC00122745
CCOC(=O)c1cc(=O)ss1 ZINC01731547
C(C(=O)[O-])N1N=N1 ZINC05500723
CS(=O)(=O)c1cccc(c1)c2cccnc2 ZINC22062116
c1cc(sc1)Cc2nc(c(o2)N)C#N ZINC01652434
C[C@@H]1COC[C@@H](OCO1)C ZINC16954389
Cc1cc(n/c(=N/C2=NCCN2)/[nH]1)C ZINC01305643
C1CN2C=CC=CC2=NC1=O ZINC04428983
c1ccc(cc1)CC2=[NH+]C[C@@H](CN2)O ZINC01696308
CCCC/N=C/C(=C)OC ZINC05711432
CNC(=O)/C(=N/Nc1c([nH]cn1)[N+](=O)[O-])/C#N ZINC04468895
c1ccc(cc1)Cn2ccnc2 ZINC00169811
CC1=C(CCS1)C(=O)[O-] ZINC40538943
C1CCN(C1)c2c(nns2)CO ZINC01416808
c1c[nH]c2c1SCC2=O ZINC01601586
Cc1c([n+]2nc(c(n2[n-]1)C(=O)[O-])C)C(=O)[O-] ZINC05360428
Cn1c(cnc1c2nnc(s2)N)[N+](=O)[O-] ZINC17061909
CC1=C/C(=N\\O)/C(=N\\O)/N=C1 ZINC17159223
CN(C)/N=C/1\\CCCC1=C2SS2 ZINC05719529
Cc1c(cnc(c1O)C)/C=C/[P@](=O)(O)[O-] ZINC16930109
C[S@@](=O)CC1=NC(=N)N=C1C[S@@](=O)C ZINC05567373
CCOC(=O)/N=C(/c1cccn1C)\\S ZINC05828323
CS(=O)(=O)CC[C@@H]1CCC(=O)O1 ZINC06425002
[H]/N=c/1\\[nH]nc-2c(n1)-c3cccc4c3c2ccc4 ZINC05514387
CCc1nn(c(=S)n1N)NC(=S)N(C)C ZINC28114151
C[N+]1(C2=C(CCCC2)C(=S)S1)CC=C ZINC05535259
c1ccc(cc1)C2=NN[C@@H](S2)c3ccncc3 ZINC05390944
CC(=O)CCCSOC ZINC01621721
Cc1c2c(c(cn1)CO)COC(N2)(C)C ZINC00518311
CC(C)N1C[NH+]=C2Nc3ccccc3N2C1 ZINC12341730
[H]/[O+]=c/1\\c(c(c1=O)[NH3+])N ZINC20357614
c1c(c(=O)[nH]c(=O)o1)[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O ZINC05012429
Cn1cc(cn1)c2cc(on2)CO ZINC35655638
CSc1c2c(c(s1)C(=O)NN)CCC=C2 ZINC04351138
[H]/N=C/1\\N[C@]2(CSC(=[NH+]2)N)CS1 ZINC20414202
c1cc(oc1)/C=C/C(=O)n2cccn2 ZINC06333929
c1ccc(cc1)c2cnccn2 ZINC00331976
c1cc2ccc[n+]3c2c(c1)SCC3 ZINC00078731
c1cc(=O)nc([nH]c1=O)S ZINC06861683
CCc1cc(on1)CNC(=O)c2c(ocn2)C ZINC19143487
CCOC(=O)C=C1C(=O)Nc2c(non2)N1 ZINC13302512
c1c2c(=[NH2+])[nH]c(=[NH2+])[nH]n2nn1 ZINC17322468
C1CSCC(=O)CS1 ZINC12343616
c1ccc2c(c1)CCC3=C(C=C2)C(=O)OC3 ZINC19878394
C1C=CCC2=N[C@@H]([NH2+][C@@H]21)C(=O)[O-] ZINC19327796
[H]/N=c\\1/n(nc(s1)C)Cc2ccccc2 ZINC04475383
Cc1cc(n(n1)c2nnc3n2nc(s3)N)C ZINC05541348
[H]/N=C/1\\C(=C2CCCC[C@H]2S1)c3[n-]nnn3 ZINC19932734
CC1=[N+]([C@@]2(CCc3c(non3)[C@@]2(C1)O)[NH3+])[O-] ZINC19325434
CC1[C@@-]2[C@@H](N=C[NH+]=C2O)N=C1C ZINC22009946
C1COC2(O1)[C@@]3(C[C@@]3(C(=[NH+]2)N)C#N)C#N ZINC04342619
c1cc(ccc1CC#N)[N-]C=N/C(=C(/C#N)\\N)/C#N ZINC20389909
c1c2c([nH]c(=O)s2)[s+]c3c1sc(n3)O ZINC04744825
Cc1c(noc1N2CCOC2=O)C ZINC08717007
Cc1c(snn1)c2nnc3n2CCC3 ZINC27526835
Cc1c2cc3c(nc2n(n1)C)C(=O)OCC3 ZINC32627081
c1cc([nH]c1)/C=C\\2/C(=NC(=NC2=O)O)O ZINC09044113
c1ccc-2c(c1)CCc3c2sc(c3)C(=O)NN ZINC00069910
CC1=CC(N(C(=[NH2+])N1)C)(C)C ZINC16940045
C[n+]1ccc(cc1)/C=C(/N2CCCCC2)\\SC ZINC05377888
C(=C(/C(F)(F)F)\\N)(\\C(=[N-])C(F)(F)F)/F ZINC19735103
Cn1cccc1/C=C/[N+](=O)[O-] ZINC01691991
c1ccc2c(c1)C(=C(C#N)C#N)NN=C2Cl ZINC01617889
c1cc(ccc1[N+](=O)[O-])ON2C(=O)CCC2=O ZINC32603067
[H]/N=c/1\\nn[nH]n1n2cccc2 ZINC17130304
Cc1nc(n(n1)C(=O)c2cccs2)C ZINC00614496
CCOc1cnns1 ZINC01391701
COC(=O)/C=C/1\\C(=O)Nc2c(non2)N1 ZINC17836295
COC1=C([C@@H](CC(=[NH2+])N1)c2ccccc2)C#N ZINC08655514
C[C@@H]1CN1C(=O)SC ZINC06437899
C/N=C/1\\C(C(=O)O[C@@H]1C(C(=O)N)C(=O)N)Cl ZINC05248252
CC1(C=C[P@@](=O)(O1)[O-])C ZINC04280445
CN(C)c1nc(nc(n1)OC)Nn2cnnc2 ZINC02285984
Cc1c2c(n[nH]1)COC(=O)N2 ZINC05462676
C1CCC(C1)n2nc(nn2)C[C@@H]3C[NH2+]CCO3 ZINC14988099
c1ccc(cc1)[C@@]23CCCN=C2NC(=O)CC3 ZINC17104456
c12c(n[nH]n1)C(=O)c3c(n[nH]n3)C2=O ZINC04342740
c1cc(cc(c1)O)/N=C/2\\N=C(CS2)O ZINC12407581
c1[nH]c(c(n1)N)c2nc[nH]n2 ZINC13284933
c1cnsc1/C=N/NC(=S)N ZINC01731482
c1ccc2c(c1)NC(=S)NCC(=O)O2 ZINC01445975
c1cc(oc1)c2nc(nn2c3ncccn3)Cl ZINC22126034
Cc1nc(no1)c2ccccc2N ZINC32627776
CCOC1=C(C(=O)[C@@H]1C)C ZINC05837695
Cn1c(ncn1)[C@](C(=C)C#N)(C(F)(F)F)O ZINC12899219
c1c2c(nc(n1)N)SCC2 ZINC01703705
Cc1cc(n(n1)c2c([nH]cn2)C(=O)NC)C ZINC05800468
c1cncc2c1Nc3ccncc3S2 ZINC13207969
Cc1ccc(c(c1)O)/C=N/c2cn[nH]n2 ZINC13122854
CC(=O)Nc1cc2cccnc2sc1=O ZINC13213028
[H]/N=C\\1/[C@H]([C@H](C2=C(S1)C=C(C2=O)C)C(C)C)C#N ZINC04810054
c1nc(no1)C=O ZINC20443641
CN(C=C)OC ZINC01623512
c1ccc2c(c1)C(=O)O/C(=C\\3/C=CC=CC3=[NH2+])/N2 ZINC00366012
c1cc(oc1)c2csc(n2)N ZINC00137608
C1(=O)NNC(=O)NN1 ZINC04578623
CC1(c2c(c(sc2C(O1)(C)C)N)C#N)C ZINC00269432
Cc1cc(n(n1)CCOc2c(non2)N)C ZINC00050043
C1(SC(S1)(F)F)(F)F ZINC05019030
[H]/N=c\\1/[nH]n(c(=O)s1)C[C@@H](CO)O ZINC08655470
c1c(nc2n1CCS2)C=O ZINC29753875
c1ccc2c(c1)nnn2CSC3=NCCCN3 ZINC05520789
c1cc(sc1)c2ccncn2 ZINC00334264
Cc1[nH]nc(n1)c2nc([nH]n2)C ZINC00121187
c1[nH]c2c(n1)C(=O)CCC2 ZINC22126562
c1ccc(cc1)c2c(n[nH]n2)/C=N/c3[nH]ncn3 ZINC06694710
CC1(NC(=NO1)C2=NC(ON2)(C)C)C ZINC00492358
c1cn2cc(cc2c(n1)Cl)[N+](=O)[O-] ZINC30678436
c1ccc(cc1)n2c3c(cn2)c(=[NH2+])[nH][nH]3 ZINC08627905
CS(=O)(=O)Nc1[n-]cnn1 ZINC41125117
CN1c2ccccc2N3C1=C(C(=O)C3)C#N ZINC00131055
c1c(c(=O)nc2n1CCO2)C#N ZINC00168255
C(#N)C(C#N)/C(=C(/N=C(C#N)C#N)\\F)/C#N ZINC04984152
Cc1cc(c(s1)C)c2csc(n2)N ZINC02574048
CCOC(=O)C=C1CCP(CC1)C ZINC01710599
c1cc[n+](cc1)Cc2nnc(s2)[O-] ZINC19924009
c1ccc(c(c1)NC2=NC(=O)SC2)O ZINC12408857
CC1(C=CC=C(C=C1)C(=O)[O-])C ZINC01669506
CC1=[NH+]C(=C2C(=CC=C(N2)C)O)C(=O)C=C1 ZINC08706727
c1ccnc(c1)/C(=C/2\\C=CC=CN2)/N=O ZINC01081087
c1ccc(cc1)NC2=CS(=O)(=O)CC2 ZINC12173876
C[C@H](C(=O)C1=N[C@@H]2C(=NC(=NC2=O)N)NC1)O ZINC27644266
C1C[C@@H]2[C@@H](C(=O)C2(Cl)Cl)OC1 ZINC00159184
CS(=O)C ZINC05224188
C1[C@@H]2C[C@@H]([C@H]1C=C2)[NH3+] ZINC24672756
CC(C)P(=O)(C(C)C)C(=C)Br ZINC05381427
C/C=C/C=C/[C@H]1CO[C@H]([C@@H]1O)/C=C/C=C ZINC31161276
CC1([C@@H](NC(=C(C1(C#N)C#N)C#N)Cl)[O-])C ZINC22134147
c1cc2c(cc[nH]2)c(c1)O ZINC06524907
c1cnc(nc1c2cnccn2)N ZINC02523501
CC(=O)c1c2c(nc(n1)C(=O)C)n(cn2)C(=O)C ZINC01604743
c1ccc(cc1)NC(=O)NC2=CC=CN=CO2 ZINC22779520
Cc1c(n2c(ncn2)nn1)N(C)c3ccccc3 ZINC01568138
CNc1nc(=S)nc(s1)c2ccccc2 ZINC08652665
CCCc1nc(on1)[C@@H](C)Cn2c(nc(n2)C)C ZINC19114288
c1ccc(cc1)[C@@H]2OCc3c(ccc(n3)CO)O2 ZINC04773981
CC1(Cc2c(c3c(s2)c(=O)[nH]cn3)CO1)C ZINC13689362
C1CSCS1 ZINC01733027
CC1(C(=NC=[N+]1[O-])C#N)C ZINC05414844
CCOC(=O)c1c(ocn1)[C@@H]2COC(O2)(C)C ZINC01618951
C1CNNC1=O ZINC15424494
C[C@@H]1C[C@@H](C2=NOS3=C2C1=NO3)C ZINC12432982
Cc1csc(n1)SCc2nnc(o2)C ZINC40159251
C(#N)NC1=N[C@@H]([C@@H](C(=O)N1)[N+](=O)[O-])O ZINC05368647
C1CC=COC1 ZINC04726938
CCO[P@@]1(=O)CCC[C@@H](C1)C ZINC03844333
[C@@H]12[C@@H](NC(=N1)O)N=C(N2)O ZINC22205868
CC1=C(SC(=S)NN1c2ccccc2)C ZINC05686186
[H]/N=c/1\\nc[nH]s1 ZINC16977388
COC(=O)c1c(c1=[N+]=[N-])C(=O)OC ZINC05409708
Cc1ns/c(=N/C(=S)N(C)C)/n1C ZINC12433001
c1ccc(cc1)O[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O ZINC04010953
[H]/N=C(/C(=O)N)\\OC=C(C)C ZINC05187801
c1ccc(cc1)[P@@]2CCC(=C(C2)C#N)[NH3+] ZINC05647109
CC1=CC(=NC(C(=N1)C#N)C#N)C ZINC04002951
C1[C@@H]2[C@@H](CS1(=O)=O)[NH+]=C(NN2)O ZINC36594853
c1ccc2c(c1)c(=O)[nH+]c(s2)N ZINC01686153
Cc1c(sc(n1)Cc2ccccn2)C(=O)[O-] ZINC32627378
c1cnc2c3cnc4c(c3nn2c1)ccs4 ZINC01578465
CC(C)c1[nH]c(nn1)N ZINC06821284
CS(=O)(=O)O[C@@H]1C[C@@H](CO1)Cl ZINC02025048
Cc1ccnc2c1CCO2 ZINC39051689
c1cocc1C2=Nn3c(=S)[nH]nc3NN2 ZINC16983304
C[NH+]1[C@H]2CC(=O)C[C@@H]1CSC2 ZINC16952599
c1cc(c(cc1O)O)[C@@H]2c3c([nH]cn3)NC(=[NH2+])N2 ZINC17109117
CC1(NN(C(=[NH+]1)[S-])c2ccccc2)C ZINC00197952
c1cn(cn1)c2cc(ncn2)Cl ZINC02381628
Cc1c2c(=O)c3c([nH]c2n(n1)C)CSC3 ZINC00149536
c1ccc2c(c1)OCc3cc(ccc3O2)N ZINC00111233
C1[C@@H]([C@@H](CS1(=O)=O)SC(=[NH2+])N)O ZINC04336692
c1cc(cc(c1)C(=O)N)C[C@@H]2CCCSC2=O ZINC21994897
[H]/N=C/1\\C(=C(\\C#N)/N)\\N=CN1N=C(C)C ZINC05500552
CN\\1C=CS/C1=C/C(=S)SC ZINC01573902
c1c(sc(n1)C(=O)N)NC(=O)CCl ZINC01752175
CCC1=c2ccc(cc2=[NH+][C@@H](N1)[NH+]=C(N)N)C ZINC23114633
c1ccc2c(c1)CCN2c3ccc4nnnn4n3 ZINC08721205
Cc1nnc2n1N=C(CS2)C ZINC04293933
C[N+](=C1CCC(=[N+]=[N-])C=C1)C ZINC20231308
C[C@@H]1CO1 ZINC04658608
c1cn[nH]c1c2ccsc2 ZINC00141706
c1ccc2c(c1)CC(=O)NC=C2 ZINC05604749
Cn1c2c(cn1)CC(=NNC2=O)c3ccccc3 ZINC06320587
c1nnc(s1)N ZINC17744119
C1CO[C@@H]2C=C(C=C[C@@H]2O1)[C@@H](C[NH3+])O ZINC04240178
CC(=O)c1cc([nH]c1)c2ccccc2 ZINC05283764
CCc1cnnn1c2c(non2)N ZINC04343410
[H]/N=c/1\\[nH]c-2c(s1)CSc3c2cccc3 ZINC22154530
Cn1c2c(c(=O)n(c1=O)C)snn2 ZINC01566814
CS(=O)(=O)N1COC(=O)[C@@H]1c2ccccc2 ZINC05760425
C[C@@H]1[C@H]2[C@H]3C[C@@H](O1)O[C@@H]2OC=C3C(=O)OC ZINC17042465
C[C@@H]1C(=CN(CO1)C(C)(C)C)C(=O)C ZINC02031920
c1cc(sc1)Cc2[nH]c(nn2)S ZINC12505179
C1C(=NNC(=O)N)CSS1 ZINC04804648
c1csc(n1)NC(=O)C[C@@H]2C(=O)NC(=O)N2 ZINC00556385
CCOC(=O)C1=C(N=C([C@H]1C)[N+](=O)[O-])C ZINC00315138
Cc1cn2ccnc2s1 ZINC33359219
C1CSC2=NCCN2C1=O ZINC01665624
Cn1cc(nn1)NC/C=C/c2ccccc2 ZINC32533027
c1cc(oc1)C2=[N+]([C@@H]3CCCC[C@@H]3[N+](=C2)[O-])[O-] ZINC05048986
CN1C=NNc2ccc(cc2C1=O)Cl ZINC01568649
c1ccc2c(c1)c3c(n[nH]c3[nH]2)C(=O)[O-] ZINC12360270
c1cc(sc1)[C@@H]2Cc3c(ccc(=O)[nH]3)C(=O)C2 ZINC22127173
CCN1CC(=C(C=C1O)C)C(=O)N ZINC26893369
c1c[nH]c2c1c(ccn2)O ZINC12956316
c1cc(oc1)CNc2cn[nH]c(=O)c2Cl ZINC00053971
Cn1c(=O)c(c2c(n1)Oc3ccccc3N2)Cl ZINC01589426
c1ccc(cc1)C(=O)ON/C(=C\\2/C=CN=N2)/[NH3+] ZINC15885120
c1ccc2c(c1)c3c(o2)c(=O)c(cs3)C(=O)[O-] ZINC05810664
C1COC(=CO1)C(=O)NC(=S)N ZINC04899003
Cc1c(c(on1)C)n2c(c(nn2)C(=O)C)C ZINC05378231
CC(=O)NC1(C=CC(=O)C=C1)OC ZINC21987515
CN1C(=O)N2CCC[NH+]=C2N1 ZINC16958770
Cc1csc(n1)Sc2ccc(cc2)N ZINC19845689
c1ccc(cc1)/C(=N\\OCC2OCCO2)/C#N ZINC12338475
CC1=C([C@@H](NC(=O)N1)c2ccco2)C(=O)C ZINC18202188
C1CCSCSC1 ZINC15042512
CN1/C(=C/Nc2ccccc2)/C(=O)N(C1=S)C ZINC04579577
COC(=O)[C@@H]1C=NN[C@@H]1C(=O)OC ZINC05813102
c1csc2c1C(=O)CC2 ZINC02345435
CCN1C(=N/C(=C\\c2ccccc2)/C1=O)C ZINC05012659
C[C@@H]1CO[S@@](=O)N1c2ccccc2 ZINC05811309
c1ccc2c(c1)CCN2 ZINC00967454
CN1c2ccccc2C(=O)NNC1=O ZINC01568659
CCOC(=O)N1CC[C@@H](C=C1)O ZINC05830090
c1cc(ccc1C2=NN/C(=C(\\N)/N=O)/O2)[N+](=O)[O-] ZINC04389427
c1ccc(cc1)[C@@H]2[C@@H]3C[C@@H](C=C3)N(C2=O)O ZINC04809098
Cc1ccc(cc1)c2cc([nH]n2)NC(=O)C ZINC00378230
C[P@H]C[P@@H]CS(=O)(=O)[O-] ZINC15781082
C[C@@H](Nc1nccs1)n2cncn2 ZINC12338577
C1C[NH+]=C2N=NNN2N1 ZINC03163359
c1ccc2c(c1)nn(n2)CCc3ccccn3 ZINC13235005
Cc1cnc(o1)CN2CCc3c2cccc3 ZINC41391889
c1cc2c(cc1N)c3c(c(=O)o2)NCCC3 ZINC12375140
C=CCN1C(=C(ONC1=O)N)C#N ZINC04727458
C1C(=O)NC=CS1 ZINC03846684
C[N+](=CC1=C(/C(=C/c2ccccc2)/CCC1)O)C ZINC35614474
COC(=O)/C=C\\SC(=S)[C@@H]1CCCC1=[NH2+] ZINC17109208
c1cc(ccc1n2cnc3[n+]2CCCCC3)F ZINC12476987
COc1ccc2c(c1)CC[C@@H]3C2=CC(=O)C3 ZINC06411815
C(#N)NC#N ZINC05225679
C[C@@H]1/C(=N/OC(=O)c2ccccc2)/CCO1 ZINC01024408
CC1=C([C@@H]2[C@@H]1C(=O)NC(=O)N2)C ZINC01582813
c1ccc2c(c1)c3c([nH]2)C(=O)OCC3 ZINC00391712
c1ccc(c(c1)C2=NCCO2)O ZINC01597974
c1ccc(cc1)[C@H]2[C@@H]3CCCO[C@@H]3NC(=O)N2 ZINC12376853
C1COP(=O)O1 ZINC04803593
c1(nnc(nn1)N)N ZINC04558148
[H]\\N=C(/C=C/[NH+](C)C)\\SC ZINC15022641
c1csc2c1/C(=N/O)/CCS2 ZINC00107932
c1cc(cc(c1)n2cnnn2)c3csc(n3)N ZINC12480187
c1ccc(cc1)[C@@H]2CO2 ZINC00901251
c1ccc(cc1)/C=N/Nc2c(non2)N ZINC03895453
C[C@@H](/N=N/c1ccccc1)/N=N/c2[n-]nnn2 ZINC17024942
C/N=C\\1/C(C(=O)N(C1=O)C)C2=CC(=O)N(C2=O)C ZINC12296772
c1csc2c1C(=O)c3c(ccs3)C2=O ZINC00480720
Cc1c(cc(n1C)C#N)/C=C(\\C#N)/S(=O)(=O)C ZINC09364053
c1ccc(cc1)/C=C\\2/C(=O)NSN2 ZINC05600387
[H]/N=C/1\\N=C([C@H](S1)CC(=O)[O-])O ZINC09329420
c1cc(sc1)C(=O)c2[nH]ccn2 ZINC00146169
c1cc(oc1)C(=O)OC2C[C@@H]3CC[C@H](C2)S3 ZINC17108262
c1ccc(cc1)c2c(c3c([nH]c2=O)snn3)[O-] ZINC22781377
C1CCN(CC1)P(=S)(O)O ZINC03164094
CCCN1NOC(=N1)N ZINC08647832
CC(=O)OC1(CCCC1)/N=N/C ZINC17061063
CC1=C/C(=N\\C(=O)c2ccco2)/C(=CC1=O)C ZINC03078576
C1=C[C@H]2[C@@H](C(=C1)Cl)[NH+]=C(S2)N ZINC17110439
c1ccc(cc1)[C@@H]2C(=O)C=C(C2=O)N ZINC05647075
CN(C)C(=[O+]N1C(=O)CCC1=O)N(C)C ZINC00391932
CC1=[N+](C(=S)NC(C1)(C)C)c2ccccc2 ZINC20100716
[H]/[O+]=C\\1/C=CC=C/C1=C\\2/[NH2+][C@H](CS2)C(=O)[O-] ZINC20676739
c1cc(oc1)CCc2nnc(o2)[S-] ZINC26516619
Cc1nnnn1c2cc3c(s2)CCCC3 ZINC04917484
C1COC=C1 ZINC01752336
C1C(CS1)O ZINC01674462
c1cc2n(c1)CCN=C2 ZINC00185897
CN1[C@@H]2[C@@H](C(=NC1=O)[O-])N=C(N2)Cl ZINC22009851
CC1=C2C(=O)O[C@H]([C@@]2(CCC1=O)C)c3ccoc3 ZINC06003308
c1csc(nc1=O)S ZINC06599395
[H]/N=C/1\\NN=C(CS1)CC(=O)OCC ZINC17108599
C1CC[C@@H]2[C@@H](C1)OC(=O)CS2 ZINC12343540
Cc1c(oc(c1C#N)/N=C/c2ccc(cc2)O)C ZINC04739704
Cc1nc(cs1)c2nc(nc(n2)OC)N ZINC00122732
C1CN2CC[NH+]=C2N1 ZINC40541636
CC1=CC(=Nc2c(non2)N1)O ZINC05956989
C[C@@]1(C[NH+](COC1)C)[N+](=O)[O-] ZINC01687680
[H]/N=C/1\\[C@@H]([C@@H](C(=C(S1)N)C#N)C)C#N ZINC00289335
c1nc2c(c(n1)O)CCCN2 ZINC17216448
CC1=N[C@@H](C(=NC(C1)(C)C)C#N)C#N ZINC04002950
Cc1ccc(cc1)N2[C@@H](C=C(N2)C)O ZINC01000064
COP(=S)(N)OC ZINC04963953
c1cc2ccnn2c(c1)C=O ZINC12359564
CS(=O)(=O)c1cc([nH]c1)Br ZINC38343245
Cn1c(cc(c1SC)OC)OC ZINC06827407
CC1(Cc2ccccc2-c3n1c(=O)[nH]c3)C ZINC00333927
c1cn2c(=O)c3cncnc3sc2n1 ZINC13219921
C1NC(=[NH+]CO1)NC#N ZINC05600540
c1ccc2c(c1)CCO2 ZINC06661321
CC1=CC(CN(O1)O)(C)C ZINC05305979
c1ccc2c(c1)nc3c(n2)NSN3 ZINC17210369
Cc1ccc(cc1)[S@@](=O)C2=CCCO2 ZINC05553161
c1cc(cnc1)COC(=O)n2ccnc2 ZINC22012619
C1CCn2c(nnn2)C1 ZINC01596090
C1Cc2c(c(=S)sc(c2C#N)N)C1 ZINC00151928
CCn\\1ccn2c(/c1=N\\c3ccccc3)nnn2 ZINC08654165
c1ccc2c(c1)cc3c(n2)OC(=O)N(C3)C4CC4 ZINC19376293
c1ccc(cc1)N/C=C/2\\C(=NC(=S)S2)[O-] ZINC12341839
CNC(=O)O[C@@H]1CC[C@H]2[C@@H]1O2 ZINC04743308
CCOC(=O)/C(=C/1\\CSC(=NN1)N)/N=O ZINC01042472
CC(=O)OCc1c(c(=O)c1=O)c2ccccc2 ZINC01591576
c1ccc2c(c1)nnn2Cc3csnn3 ZINC05778273
Cc1c(=O)n(c(=O)[nH]n1)/N=C/c2cccs2 ZINC01722128
Cc1cc(=O)n2c3c1cccc3CC2 ZINC00141805
CO[C@@H]1CCON1C(=O)c2ccccc2 ZINC01636384
Cn1c2c(nn1)C(=O)c3ccccc3C2=O ZINC01593112
CC1=CCC(=O)C2=CNN(C2=[NH+]1)C ZINC03852687
[H]/N=c\\1/[nH]cc2c(n1)nc[nH]2 ZINC18544062
Cc1c(oc2c1c3nnnn3c(n2)N(C)C)C ZINC01650420
c1ccc(cc1)/C=N/n2ccoc2=O ZINC16451015
Cc1cc2n(n1)S[C@@H](N2)Nc3ccccc3 ZINC13132461
c1cc2c(cccn2)c(c1)N3C(=CON3)O ZINC04433181
C1C(=C(S[S@@]1=O)Cl)Cl ZINC21297114
c1coc2c1C(=O)[C@@H]3CCC(=O)N3C2 ZINC04110068
C1C[C@@H](OC1)c2[nH]c(nn2)S ZINC12505152
C1C(=CN=C2C1=NN=N2)O ZINC18562009
CCS(=O)(=O)/C=C/c1ccco1 ZINC01734894
c1(c(non1)N)c2nnc(s2)N ZINC04357199
c1ccc2c(c1)N(CCO2)C(=O)c3ccco3 ZINC01040416
c1ccc2c(c1)C=CC(=NN2)[N+](=O)[O-] ZINC20232292
C[C@H](c1nc(nc(n1)S)S)C(=O)C ZINC06480648
c1ccc(cc1)[C@@H]2C(=C(C#N)C#N)C(=C(O2)N)C#N ZINC00128749
Cc1nn(c(=S)s1)CN2CCCCC2 ZINC20427162
C1C(C[C@@]23[C@@]1(O2)C=CC=C3)O ZINC17108503
Cc1nc(cc(=O)o1)c2ccccc2 ZINC01664323
[H]/N=C(\\C#N)/[C@@](C)([NH+](C)C)SC ZINC04642616
Cc1ccc(o1)[C@@H]2Nc3ccccc3C(=N2)O ZINC04108187
C/N=C\\1/CC(=C1c2ccccc2)SC ZINC16137351
C1CS(=O)(=O)C=C1 ZINC04566274
CCn1cc(c(n1)C)c2[nH]c(=O)cc(n2)CC[NH3+] ZINC23542583
CN(C)N=C ZINC01604464
c1cc(c2c(c1)oc(=O)s2)O ZINC01696741
C1COC2=[NH+]C[C@@H](CN21)Br ZINC32620184
Cc1c(c(=O)n2c(n1)NC(=O)C2)C=O ZINC06933237
C[C@@]12CCC(=O)N1CC[N-]2 ZINC20029323
C[NH+](C)/C=C(\\C1OCCO1)/N=C(C#N)C#N ZINC16940156
Cc1cnc(c2[n+]1c(cs2)C)C ZINC01648617
CCOC(=O)C1=C(CCCC1)S(=O)(=O)[O-] ZINC22130393
c1cocc1c2nc([nH]n2)N ZINC19398282
c1ccc2c(c1)cnnc2C3CSC3 ZINC01703188
C1Cn2c(=O)[nH]c(=O)nc2N1 ZINC01682354
c1ccc(cc1)S(=O)(=O)Nn2cnnc2 ZINC00029141
CN(C)/N=N\\c1c[nH]nc1C(=O)N ZINC16932296
C[NH+]1Cc2ccccc2C=C1 ZINC01570016
c1cc2cccc3c2c(c1)OS3(=O)=O ZINC01628358
CCN1C(C(=NC(=CC1(C)C)C)C#N)C#N ZINC04002952
Cc1csc[n+]1CCS(=O)(=O)[O-] ZINC01703425
c1ccnc(c1)Nc2ccc3n(c2=O)CCC3 ZINC26897334
C(#N)c1c(nc([nH]1)N/N=C(\\C#N)/C(=O)N)C#N ZINC16956785
C1CCN[NH2+]C1 ZINC19167548
CC\\1=C([NH+]=C(/C1=C(\\C)/NN)C)C(=O)NN ZINC04955842
Cc1c2ccc(=O)oc2nc3c1cco3 ZINC01703300
COC(=O)Cl ZINC03860600
c1ccc(cc1)S(=O)(=O)[C@@H]2CCCCO2 ZINC00120555
CC1=CC(=O)N2CCN=C2S1 ZINC05573001
Cc1cc(no1)c2nnnn2c3ccc(cc3)F ZINC00122735
c1ccc(cc1)[C@@H]2C(=C(n3c(ncn3)N2)N)C#N ZINC18199173
CCOC(=O)C(=O)CS(=O)(=O)C ZINC04719451
C1CCC(=CC1)CC/[NH+]=c/2\\c(c(c2=O)O)[O-] ZINC15768371
CS(=O)(=O)OC1C[NH2+]C1 ZINC04716585
c1cc(cc(c1)N)c2ccco2 ZINC02525622
c1ccc(cc1)C(=O)C/[NH+]=C/2\\CCCN2 ZINC04070888
CCOC(=O)[C@@H]1C(=N/C(=N/CC=C)/S1)C ZINC17194844
C1=CN(C(=C2C(=CC=C[N+]2=O)N)C(=C1)N)[O-] ZINC19801068
C1C=C(CS1(=O)=O)NC(=S)N ZINC06158064
C1CC[NH+](C(=CC1)NC#N)CC(=O)N ZINC37868806
c1cc([nH]c1)/C=C/2\\CCOC2=O ZINC01715311
COC(=O)c1c(cco1)Cn2cnc(n2)C#N ZINC21915153
c1ccc2c(c1)ncn2c3c(snn3)C(=O)N ZINC08782866
COC(=O)[C@@]1(CC=CCO1)C(F)(F)F ZINC04698297
CCOP(=O)(C1OCCCO1)OCC ZINC05663154
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]([NH2+]1)S(=O)(=O)[O-])O)O)O)O ZINC22065360
Cc1cc2n(n1)C(=O)CC(=O)C2 ZINC01608419
c1c[nH]c(=S)c(=S)[nH]1 ZINC05426213
CN1C=NN2[C@@H]1[N+](=C([CH-]2)c3ccccc3)C ZINC32665892
c1ccc2c(c1)[C@@H](OC2=O)C3=C(CCCC3=O)O ZINC16807470
c1cc(sc1)C(=O)NCCc2c[nH+]c[nH]2 ZINC05210313
CCOC(=O)NN[C@@]1(CCSC1)C#N ZINC00142400
c1cc[n+](c(c1)N2CSC[C@@H]2C(=O)[O-])[O-] ZINC01576445
CC1=NC[C@@H](O1)c2ccccc2 ZINC38337421
CC[C@@]1(Cc2ccc(cc2C1)N)c3c[nH]c[nH+]3 ZINC22006897
COP(=S)(OC)SCCC#N ZINC01603560
C1C=CS1(=O)=O ZINC01674465
COc1nc(nc2n1nnn2)NN ZINC04580226
COC1=CC(=O)C(=[N+]=[N-])c2c1non2 ZINC05210082
c1[nH]c(=O)c2c(n1)NC(=O)C2 ZINC16939872
C[C@@H](C(=O)[O-])n1c(=O)ssc1=O ZINC01587146
c1cc2c3ccnn3nnc2cc1Cl ZINC01695613
c1c2=[NH+]C(=O)[NH+]=c2ncn1 ZINC13548121
Cc1cc(nc(n1)Nc2ncc(s2)C)C ZINC03218407
c1cc(c2[n+](c1)CCCS2)O ZINC05427728
Cc1c(=O)nc[nH]n1 ZINC05285766
c1cc([nH]c1)/C=C\\2/C(=NC(=NC2=O)O)O ZINC09044113
c1ccc2c(c1)[C@@H]3CC[C@H]2[n+]4c3cccc4 ZINC01578085
C=C1CN(C1)C(=O)NCCCl ZINC01673994
CN(C)[S@@](=O)ONCc1ccccc1 ZINC04642987
CCOC(=O)/C(=C(\\C=N\\c1ccccc1)/C#N)/[O-] ZINC08681054
CC(C)(C)c1nc(on1)Cn2cnc(n2)C#N ZINC31032268
c1c[nH]c(=O)n(c1=O)C[NH+]2CCCCC2 ZINC01598282
c1ccc2c(c1)[S@@](=O)C[S@@]2=O ZINC04473220
CC1(NC(=NC(=[NH+]1)N)Nc2ccccc2)C ZINC19331831
c1ccc2c(c1)Nc3c(cccn3)C(=N2)N ZINC19770030
c1cocc1c2ncc(c(n2)NCCO)F ZINC32587076
C1CN(C(=O)OC1)C(=O)N(CCCl)N=O ZINC05459554
CCO[P@@](=S)(C)OP1OCCO1 ZINC05463237
Cc1cc(=O)c2c(o1)C[C@@H]3CCCC=[N+]3C2 ZINC38337639
CC1=NCCC2=c3ccc(cc3=[NH+][C@@H]12)OC ZINC20230646
[H]/[O+]=c/1\\c(c(c1=O)NCc2cccs2)[O-] ZINC15768454
c1ccc2c(c1)OC[P@@]2(=O)O ZINC04099490
C[NH2+]N1N(CCS1)/C(=N/C)/S ZINC06378917
[H]/N=C\\1/C=C[C@@H](S1)C ZINC34925468
CSc1c(c(c(s1)C#N)N)[n+]2ccccc2 ZINC05037757
CSc1/c(=C\\N)/n2cnnc2n1 ZINC19938658
Cc1c(non1)c2cn3cc(ccc3n2)Cl ZINC00275858
CC[C@@H]1[NH+]=C(NO1)c2ccccc2 ZINC02806406
CC1=NN[C@@H](N(C1=O)N)SC ZINC16607978
Cn1cc(nc1)c2nc(on2)[C@@H]3C[C@H]4C[C@@H]3C=C4 ZINC20560671
C[C@@]12C(=C[C@@H](O1)C(=O)C23CC3)C(=O)OC ZINC05812518
CS(=O)(=O)N/N=C/[C@@H]1CC=CC=C1 ZINC05640887
C1[C@@H](O1)C#C[C@@H]2CO2 ZINC17314803
c1ccc2c(c1)[C@@H]3CC4(C[C@H]2CC4(C3)O)[NH3+] ZINC19889432
C(=[NH2+])(N)N ZINC08101126
C1=C/C(=C\\2/C=CN=N2)/NC=C1 ZINC00165461
CC1([C@@](N(C(=O)O1)CCc2ccco2)(C)O)C ZINC06668438
C1C(C(=NC(=C1C#N)S)O)C#N ZINC06780586
c1cnccc1Cc2c[nH+]c[nH]2 ZINC12956299
c1cnc2[n+](c1)CCS2 ZINC16546085
c1cnc2c(n1)c(=[NH2+])[nH][nH]2 ZINC16982871
c1([nH]nnn1)C([N+](=O)[O-])(F)F ZINC04948492
CC(=O)OCC(=C=C)ON1CCOCC1 ZINC01585026
c1ccc(cc1)/C=C\\2/CC(=O)[C@H](C=[NH+]2)C(=O)N ZINC13373646
C1CN2C=CN=C(C2=[NH+]1)Cl ZINC00163649
c1ccc(cc1)N2C(=O)CC(=N2)c3ccco3 ZINC04645000
CSc1c(c(=O)c1=O)N ZINC26329862
c1nc(no1)CSC(=S)N2CCCC2 ZINC00110444
Cc1cc(no1)/[NH+]=c/2\\c(c(c2=O)O)[O-] ZINC15768458
c1ccc(cc1)c2ncno2 ZINC05516932
c1ccc(cc1)[C@@H](C(=O)c2ccc[nH]2)O ZINC22011289
c1ccc(cc1)C2=C[NH+]=C([C@@H]2C#N)N ZINC00074637
c1ccc(cc1)Sc2[nH]ncn2 ZINC05485865
C1CNC(=C(/C=C(/[N+](=O)[O-])\\Cl)[N+](=O)[O-])NC1 ZINC04301291
CCCn1c(nnn1)CSc2nccn2C ZINC39983350

500
Regress/Data/zinc.leads.500.q.smi Normal file
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@@ -0,0 +1,500 @@
C1CCO[C@@H](C1)ON2C(=O)CCC2=O ZINC00403244
c1ccc(cc1)Cn2c(c(nn2)c3[nH]c4ccccc4n3)N ZINC00031867
C1C(=O)[C@@H]2[C@@H](C=CS2)S(=O)(=O)N1 ZINC30714392
C[C@@H]1Cn2c(c(c(=O)[nH]c2=O)c3ccccc3)O1 ZINC02028360
C[C@@H](c1nncn1C)NC(=O)Nc2cccc(c2)Cl ZINC32934674
C1C[C@@H]([NH2+]C1)n2[nH]c(=S)nn2 ZINC16952145
c1cc(ccc1C2=NCC=CCO2)[N+](=O)[O-] ZINC01717366
Cc1cc(nc(n1)SC)OCc2n[nH]c(=S)o2 ZINC05537581
CCN(CC)C1=Nc2ccccc2-n3ccnc3C1 ZINC13214820
C[C@@H]1CCCC[NH+]1Cc2nnnn2Nc3cccc(c3)[N+](=O)[O-] ZINC00804824
Cc1cc(nc(n1)n2c3c(cn2)C(=O)CCC3)C ZINC02351349
c1cc(oc1)C(=O)Nc2csnn2 ZINC01680566
Cn1c(n[nH]c1=S)Cc2c3ccccc3c(=O)n(n2)C ZINC15919724
CN(c1ccccc1)/C(=N/NC(=O)[C@H]2CCC(=O)N2)/S ZINC05549721
[H]/N=C/1\\CC2(CC[NH+](CC2)C)c3c(nc([nH]3)COC)O1 ZINC20459262
c1ccc(cc1)c2c(=S)n(c(=O)[nH]n2)c3ccc(c(c3)Cl)F ZINC03846921
c1ccc2c(c1)CN(C(=[NH2+])C23CCOCC3)N ZINC01751973
Cc1ccccc1[C@@H]2[C@@H]([C@@]23C(=NN=C3O)N)C#N ZINC06525698
c1cc(ccc1c2ccc(o2)C=O)n3cnnn3 ZINC00336354
CC(=O)SC ZINC02004049
C/C(=N/Oc1cccc(n1)F)/c2ccccc2 ZINC19880407
c1ccc(cc1)N/C=C(\\C2=NCCCCC2)/[N+](=O)[O-] ZINC12338436
Cc1c(c(n[nH]1)O)n2c3ccccc3c(=O)c4c2cccc4 ZINC05261103
C1Cc2c(onc2c3c4c(on3)CCC4)C1 ZINC01588238
COC(=O)[C@@H]1CN(C(=O)N1)C(=O)CCc2ccccc2 ZINC05537267
c1ccc2c(c1)-c3c4c(cccc4n[nH]3)C2=O ZINC04335977
CC1=C(C[S@@](=O)N(C1)c2nc(sn2)SC)C ZINC04290546
CCc1c(sc(=[N+](C)C)s1)S ZINC14628732
Cc1csc(n1)CCNc2c(cccn2)C#N ZINC40071566
CC1([C@@H]2[C@@H](C[NH+]1C)[C@@H](NC(=[NH2+])N2)[NH3+])C ZINC16911528
CC1=C[n+]2ccccc2Sc3c1cccc3 ZINC01648649
CCn1c(=O)n-2c(n1)COc3c2cccc3 ZINC13362299
CC1(CC(=O)/C(=C/[C@@H]2CCN=C2S)/C(=O)N1)C ZINC05734401
CC1=CNC(=O)CC(C1)(C)C ZINC01582100
Cc1c(nc2ccccc2n1)NCc3[nH]ncn3 ZINC32593071
c1ccc2c(c1)C(=O)N(C(=CO2)Cl)CCCCCl ZINC22012349
C1CS[S@@](=O)O1 ZINC04692300
Cc1c(n2c(=O)n(c(=O)n2c1=O)c3ccccc3)C ZINC01587443
c1ccc(cc1)CC(=O)NN2[C@@H]([C@@H](C2=O)Cl)c3ccccc3 ZINC05838349
CCc1nc(on1)Cn2c3ccccc3ncc2=O ZINC12985807
CC1=C([NH2+]Cc2c1cccc2)/N=C(/NC(=O)c3ccccc3)\\[S-] ZINC00031959
C1CSC[C@@]12C(=O)NC(=O)N2 ZINC03434821
C[NH+](C)C=C1C=CC=C1 ZINC00967188
COc1c(cc2c-3c1COc4c3c(cc(c4)O)CC2)O ZINC31168289
c1ccc2c(c1)c(=O)c3=c(c2=O)sc(c(s3)C#N)C#N ZINC01755317
Cc1cc([n+]2c(n1)CCN2c3ccccc3)C ZINC03111478
C1[C@@H]2C=CC(=O)[C@H](O1)O2 ZINC00078169
Cc1[nH]c2c3ccccc3sc2n1 ZINC00241929
Cc1cnc(c2[n+]1c(nn2C)[N-]c3ccccc3)C ZINC00387689
Cn1c(ncn1)CCc2ccccc2 ZINC01633222
CC1([C@@]([N+](=[N+]1[O-])[O-])(c2ccccc2)Br)C ZINC13777563
Cc1c2c(con2)c(nn1)c3ccccn3 ZINC01403003
c1ccc2c(c1)cc(c(=[NH2+])o2)c3[nH]c4ccccc4n3 ZINC04721566
Cc1ccc(cc1)/N=C\\2/CNC(=O)NC2=O ZINC00185656
COn1c2ccccc2[n+](=O)c(c1[O-])c3ccco3 ZINC20476957
CC1(O[C@@H]2CCC(=O)[C@@H]2O1)C ZINC22014840
c1ccn2c(c1)c(c(=S)[nH]c2=O)C#N ZINC08133017
c1cc2c(c3c1non3)nns2 ZINC01279110
COc1ccc(cc1OC)N2C=NN3C2=NNc4c3[nH]c5c4cccc5 ZINC15226578
c1cc2c(cc1N)COCO2 ZINC04272152
c1cn(nc1C(=O)N)[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O ZINC05208104
Cc1ccc(cc1)/C=C\\2/C(=N[C@@H](C(=O)N2)C)O ZINC02087495
Cc1c(c(on1)c2c(nns2)C)C(=O)[O-] ZINC00158954
CCCC1=NN([C@@H]2[C@@H]1N=C(NC2=O)Cc3ccc(cc3)N)C ZINC21983240
CCOC(=O)c1c([nH]c(n1)[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)O ZINC17142118
CC[C@@](c1ccncc1Br)(C2=NC(CO2)(C)C)O ZINC05010471
c1ccc(c(c1)/C=N\\[C@@H]2CONC2=O)O ZINC16980124
c1ccc(cc1)C(=O)C[n+]2c(scn2)N ZINC03122070
c1ccc(c(c1)/C=N/NC(=O)COC2=CCCC2)Cl ZINC00222804
c1cc(c(c(c1)Cl)c2csc(nc2=O)N)Cl ZINC08782861
Cc1cc2cc(ccc2[nH]1)O ZINC02571370
CC1=[N+]([C@@]2(CCc3c(non3)[C@@]2(C1)O)[NH3+])[O-] ZINC19325434
Cn1cc(cn1)c2ccnc(n2)N(C)Cc3nc(on3)C4CCC4 ZINC23506850
c1ccc2c(c1)C[C@@H]3C[C@H]2OC(=O)N3 ZINC01589294
CC1=C(N=C(C1(C)C)C)C ZINC13281730
c1ccc2=[NH+][C@@H]3C(=O)C=CC=C3C=c2c1 ZINC04517670
c1cc(sc1)[C@@H]2CC(=O)CS2 ZINC00149349
Cc1cc(n2c(n1)ncn2)OS(=O)(=O)c3ccc(cc3)NC(=O)C ZINC02057760
c1cc(cc(c1)[N+](=O)[O-])N2CNC=[NH+]N=C2 ZINC28294495
CC/N=C(/C(C#N)C#N)\\SCc1ccncc1 ZINC06380277
Cc1ccc2c(c1)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3[S@@](=O)N2 ZINC04512174
c1cnoc1c2nnc(o2)N ZINC26423850
c1cc(c(cc1O)O)/C=N\\Nc2nccs2 ZINC04482795
c1ccc(c(c1)N2C(=C([C@@H](C(=C2O)C#N)O)C#N)N)Br ZINC00494677
CCOC(=O)Nc1csnn1 ZINC01718899
c1ccc(cc1)n2c(nnn2)Cn3nc(nn3)c4ccsc4 ZINC09504077
CCOP(=O)(CO[C@@H]1CCCCO1)OCC ZINC16125103
CCn1c(nnn1)NC(=O)NCc2[nH+]ccn2Cc3ccccc3 ZINC23158989
Cc1nnnn1c2cc3c(s2)CCCC3 ZINC04917484
C1[C@@H]([C@@H](CS1(=O)=O)SC(=[NH2+])N)O ZINC04336692
C(=O)([C@@]([N+](=O)[O-])(Cl)Br)N ZINC04595350
c1ccc(cc1)C2=CN3C=CS[C@@H]3N2CCO ZINC01578471
c1cc2c(nc1)sc(=O)o2 ZINC05331463
C1CC[NH+]2CSCCC[C@@H]2C1 ZINC01580316
C1[NH+]2CN3CN1CP(=S)(C2)C3 ZINC19321765
CC(C)[C@H]1C(=N[C@@H](C(=N1)OC)Cc2cc(ccc2F)F)OC ZINC21987106
Cc1nnc(o1)CNC(=O)Cc2ccc(cc2)SC ZINC19740639
c1c(c([nH]n1)n2cnnn2)C(=O)[O-] ZINC05642230
C1C(=C(N2C(=O)CSC2=C1C(=O)N)N)C#N ZINC00201398
c1ccc2c(c1)nnn2CN3CC[C@@H](O3)C#N ZINC05520574
Cc1ccc(cc1)c2ncc(o2)Sc3[nH]c(=O)cc(n3)C ZINC35681810
CN(C)C(F)F ZINC19615840
Cc1nc(nn1C(C)C)NC(=O)NCc2coc(n2)c3ccccc3 ZINC20999088
COc1cc2c(cc1OC)C[n+]3ccccc3C2 ZINC01596111
c1cc(sc1)CCn2cnnc2S ZINC12505079
CCOC(=O)c1c(nc(c(n1)C)c2c[nH]c3c2cccc3)NC(=O)C ZINC01424411
Cc1nn2cc(nc2s1)Cn3cnc4ccncc4c3=O ZINC32587233
CC(=O)N1CCO[C@@H]1c2c(c(c(s2)Cl)Cl)Cl ZINC00523301
COP(=O)([C@@H]1C[C@H]2C[C@@H]1C=C2)OC ZINC05051728
CC(=O)/N=C\\1/NC(=O)/C(=C/N2CCCCC2)/S1 ZINC30783294
CC1([C@@]2(NC(=O)[C@]1(C([C@@H](O2)c3ccccc3)(C#N)C#N)C#N)C)C ZINC35323783
c1ccc2c(c1)c(nnn2)OC3CCN(CC3)C(=O)CCC(=O)[O-] ZINC21176605
C/N=C/1\\c2ccccc2[C@]3([C@@H]1[NH+]3C)c4ccccc4 ZINC16920394
c1cc(cc(c1)c2c3ccoc3ccn2)CO ZINC32590156
c1ccc2c(c1)[nH]c(n2)NNC3=C4C=CC[C@@H]4C3 ZINC02646901
C[S@@](=O)CC1=NC(=N)N=C1C[S@@](=O)C ZINC05567373
C=NC1C=CCC=C1 ZINC01764765
CNC1=C[N+](=C(c2cc(ccc2N1)Cl)c3ccccc3)[O-] ZINC13813184
C1Cc2c(sc(n2)N)C(=O)NC1 ZINC00243040
c1ccc2c(c1)-c3ccccc3S(=O)(=O)N2 ZINC00096040
c1ccc(c(c1)[C@@H]2NC(=NO2)CC(=O)N3CCCC3)O ZINC00138607
c1ccc(cc1)Cn2c(=O)ccc3c2n[nH]n3 ZINC03852551
c1ccc(c(c1)c2nc(on2)Cn3c(nnn3)N)Cl ZINC19223392
CC1=C/C(=C/2\\NCC=[NH+]2)/C(=O)[NH+]=N1 ZINC38342386
C1N(COCN1[N+](=O)[O-])[N+](=O)[O-] ZINC05002672
COCc1cn(nn1)[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O ZINC04260853
Cn1/c(=N/C(=S)Nc2ccccc2)/n(nn1)Cc3ccccc3 ZINC17104998
c1ccc(cc1)C2=NNC(=[NH2+])SC2 ZINC05773132
CN(C)C1C(=O)C(=[N+](C)C)C1=O ZINC16953003
C[C@@H]1C=C(C(=O)c2ccccc2N1S(=O)(=O)C)Br ZINC05022953
COC1(C=NN=C2N1C=NN2)OC ZINC17176662
C/C(=N\\Oc1c2ccccc2ncn1)/SC ZINC15224080
CC1=C(/C(=C\\2/C(=NNS2)C)/N=N1)C(=O)OC ZINC13125377
Cc1nnc2n1c(=O)/c(=C\\C(=O)OC)/[nH]2 ZINC17949010
Cc1c(c(n(n1)Cc2csc(n2)c3ccccc3)C)[N+](=O)[O-] ZINC05797520
c1ccc(cc1)n2c(=O)cc3n(c2=O)CCN3 ZINC00398488
CCOC(=O)n1c2c([nH][nH]n1C(=O)OCC)n(c(=O)n(c2=O)C)C ZINC01871901
C[NH+]1CCC2(CC1)NC(=O)C3CC[NH+](CC3=N2)C ZINC03888336
c1ccc2c(c1)cc3n(c2=O)CCCCC3 ZINC15829272
Cc1c(ncc(c1c2ccc(c(c2O)OC)OC)C#N)C ZINC13281575
CC(C)(C)C1=C([N+](=[NH2+])c2n[nH]c(=S)n2[N-]1)O ZINC26443358
CC(=CC[C@@H]1[C@]([C@]2([C@@H](C(=O)CC[C@@]2(CS1)O)OC)O)(C)O)C ZINC31164256
Cn1cc(c(c1[C@@H]2CCCO2)C(=O)[O-])c3ccccc3 ZINC15778916
c1ccc-2c(c1)C[n+]3c2cccc3 ZINC01870630
c1ccc(c(c1)N)SC[C@@H](COc2cccc(n2)C(F)(F)F)O ZINC00117316
[H]/N=C\\1/C(=O)C=C(NC1=O)ONCCO ZINC01668471
CCOC(=O)c1c([nH]c(=O)[nH]1)Cn2ccnc2 ZINC19925870
C1C[NH+]=CC(C=[NH+]1)[N+](=O)[O-] ZINC01734891
c1ccc(cc1)/N=c/2\\[nH]n(c(=S)n2c3ccccc3)CCC(=O)[O-] ZINC00234993
Cc1c(snn1)c2[nH]c3ccccc3n2 ZINC11535685
c1cn[nH]n1 ZINC04807252
CC1=C2C(=O)O[C@@H]([C@@]2(CCC1)C)c3ccoc3 ZINC00265495
c1cc(cnc1)n2ccnc2 ZINC04227998
CC1(CC(=O)C(=C/N=C(/c2ccccc2)\\S)C(=O)C1)C ZINC05734408
c1cc2c(nc1)CC(=O)N2 ZINC13283774
c1cc2cc(cc(c2nc1)NCn3cnc(n3)[N+](=O)[O-])Br ZINC00032833
CC(=O)O[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[N+](=O)[O-] ZINC05081834
CCOC(=O)n1cnnn1 ZINC21999832
c1ccc(cc1)c2cc(no2)c3ncon3 ZINC01245981
CCOC(=O)c1c(n(nn1)CC2(COC2)C)C(=O)Nc3ccccc3 ZINC15767578
CC[C@@]1(N=N/C(=N\\c2ccccc2)/O1)C ZINC05337261
Cc1c(non1)/[NH+]=C/c2ccccc2[O-] ZINC03088859
C1CC=C([C@@H](C1)S(=O)(=O)CC#N)[NH+]2CCOCC2 ZINC05282762
COc1ccc2c(c1)CC[C@@H]3[C@@H]2O[C@@H](O3)c4cccnc4 ZINC05487850
c1cc2cccc3c2c(c1)C(=O)N3 ZINC00162129
c1ccc2c(c1)NS(=O)(=O)N2 ZINC00009186
CCOC(=O)c1c([nH]cc1O)C ZINC13465680
c1ccc2c(c1)C[C@@H]([C@@H]2Sc3ncccn3)O ZINC05776525
c1c(nc([nH]c1=O)SC2=N[C@@H](C[C@@H](C2)O)N)N ZINC17193121
C1C=C(O[C@@H]2[C@@H]1OC(=O)N2)C#N ZINC04267562
C[C@@]12CCCC[NH+]1CCC3=C2CCC3 ZINC05559913
CC(C)(C)C\\1=NN=N/C1=C/Nc2ccc(cc2)F ZINC05293058
CN(C)c1ccc(cc1)c2ncnn2c3nc[nH]n3 ZINC22146391
C1CCN2[C@@H](C1)C=CC3=C2CCCC3=O ZINC22003183
c1(c(non1)Sc2c(non2)[N+](=O)[O-])[N+](=O)[O-] ZINC04343707
C=CCC[C@@H](c1ccccc1)/[NH+]=N/C(=O)N ZINC16999204
Cc1c(noc1c2ccc(cc2)F)Cn3cnc(n3)C#N ZINC14144321
c1ccc2c(c1)C3=C(S2(=O)=O)NCCS3 ZINC20476634
Cc1cc(=O)c(c(o1)Nc2nnns2)C(=O)C ZINC27027625
Cc1cnc(cn1)C(=O)OCc2nnc(o2)C ZINC28648709
CC1=CC(=O)N[C@@H](N1)NN ZINC19168956
CC1=C(OP(=O)(O1)n2ccnc2)C ZINC01566125
CC(C)Cn1cncc1CNc2c(nccn2)C#N ZINC32598442
CC(=O)[C@@H]1C[C@@]2(C(=O)c3ccccc3N2O1)c4ccccc4 ZINC05712628
COC(=O)c1c(c(n2c1oc3c2cccc3)Cl)C(=O)OC ZINC00313544
CC1=CNNc2c1cccc2 ZINC01683958
CC(=O)C1=CCC[C@@H]2CC[C@H]1[NH2+]2 ZINC04098885
Cc1nc(on1)COC(=O)C[C@@H]2CCS(=O)(=O)C2 ZINC36692474
c1nc2c(c(n1)N)[nH]nc2[C@@H]3C[C@@H]([C@H](O3)CO)O ZINC16953432
c1cn2ccnc2cn1 ZINC12356946
Cc1ccc(n1c2nc([nH]n2)[S-])C ZINC13110826
C[C@@]1(CSC(=[NH+]1)Nc2c([nH]cn2)C(=O)Nc3ccccc3)O ZINC04818365
C1CC[NH+](CC1)/C=C/C=C/C=[N+]2CCCCC2 ZINC01623366
C(C(=O)OCS(=O)(=O)[O-])Br ZINC05048631
C[C@@H]1Sc2c(=S)ssc2S1 ZINC05920112
c1ccc(cc1)c2c(cc3ccccc3[o+]2)O ZINC01686405
c1ccnc(c1)c2c3c(cc(cn3)C(F)(F)F)no2 ZINC03134964
CC1=C([C@@H]2CCO[C@@H]2O1)C(=O)OC ZINC01590962
CSc1c(c(c(s1)C#N)N)[n+]2ccccc2 ZINC05037757
CC1=Nc2ccccc2NC(=C1c3ccc(c(c3)OC)OC)N ZINC13637103
Cc1ccc(cc1)C2=N[N+]3=C(SC2)SCC3=O ZINC26442375
c1cnc2c(n1)C(=CC2=O)[O-] ZINC21982657
C1=C[C@@H](C(=C1)CCO)S ZINC21991846
c1ccc(cc1)SCCS(=O)(=O)OCC(F)(F)F ZINC05446740
CC1(OC[C@@H](O1)[C@@H]2CC23SCCCS3)C ZINC01635232
Cc1cn2c(nc(nc2n1)c3ccccc3)N ZINC13491993
c1ccc(cc1)NC(=O)/C(=N/c2ccc(cc2C(F)(F)F)F)/NN ZINC20523173
c1cc[n+](cc1)c2c(cn3c2nc4ccccc4c3[O-])N ZINC36384739
CCc1c(sc(c1C(=O)OC)NC(=S)n2cc(cn2)C)C ZINC02859215
CC(=O)c1c(c(c(s1)SC)C#N)c2ccco2 ZINC00149475
C1CN(CC[NH2+]1)CC/[NH+]=C(/C(=[NH+]/CCN2CCNCC2)/[S-])\\[S-] ZINC19864754
C1CCNC(=O)/C(=N/N=C/2\\CCCCNC2=O)/C1 ZINC05566896
C[C@@H](/N=N/c1ccccc1)/N=N/c2[n-]nnn2 ZINC17024942
CC[C@@H](c1ccoc1)[S@@](=O)c2ccccc2 ZINC05675384
C=C1C=C(N2[C@@H](N=C(N=C2N1)N3CCOCC3)c4ccccc4)[O-] ZINC36552956
Cc1cc(nc(n1)N2C(=O)C/C(=C/C(=O)OC)/N2)C ZINC02203018
Cc1cc(n(n1)C)C(=O)Nn2cnc3ccccc3c2=[NH2+] ZINC06527852
C1COC=N1 ZINC01846598
CC(=O)O[C@@]1(CC(N[N+]1=O)(C)C)C ZINC17058437
C[NH+]1CCc2c(ccs2)[C@@H](OCC1)c3ccccc3 ZINC01607889
Cc1csc2n1s/c(=N/[N+](=O)[O-])/[nH+]2 ZINC01608251
CCn1nc(nn1)NC2CSCCSC2 ZINC23582035
CCSc1nc(s[s+]1)N2CCCC2 ZINC05811622
c1ccc-2c(c1)CCc3c2oc(n3)C[NH3+] ZINC40539228
C1C[C@@H]2N=Cc3c(c(sc3N2C1)C(=O)N)N ZINC01272559
CCCCNC(=O)NCC1=[NH+][C@@H]2C=CC=C[C@@H]2N1 ZINC20030994
C1CN=C2[C@@H](N1)C(=O)NC2=O ZINC05386257
c1c[n+](cc(c1[N+](=O)[O-])/C=C/N2CCOCC2)[O-] ZINC19313191
CC1=NS(=O)(=O)N=C1O ZINC26441933
c1cc(ccc1N2C(=O)N3CCCN=C3N2)F ZINC00093512
[H]/N=C/1\\[C@@H](C(=C\\2C1=C(C(/C2=N\\[H])C#N)C)C)C#N ZINC05501428
CCOP1(OC(=O)[C@@H](S1)C)(OCC)SSC ZINC05618554
Cc1c(n2c(ccn2)nn1)C ZINC01705111
CC1=C([C@@H](C2=C(N1)c3ccccc3C2=O)c4ccco4)C#N ZINC01407040
c1cc(ccc1C=Nn2cnnc2)O ZINC06645782
c1ccc(cc1)n2cc(cn2)c3c4ccccc4on3 ZINC13362334
CO[P@@](=O)(NS(=O)(=O)C)[O-] ZINC06483334
c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)[S@@](=O)CC(=O)[O-] ZINC04683087
Cc1c(nsn1)CSCC(=O)NC ZINC40754381
Cc1cc(nc(n1)Nc2[nH]c3ccc(cc3n2)[N+](=O)[O-])C ZINC01301402
c1cc(cnc1)C2=C(NON2)/N=C\\N=O ZINC16010710
c1ccc2c(c1)C3C[C@@]4(C2c5c3cccc5)C=CS4(=O)=O ZINC16952606
COc1ccc(cc1)c2c(c[nH]n2)C=NNC(=O)OC ZINC08721401
CCCCC1=N/C(=C\\C#N)/Sc2c1ccc(n2)C ZINC04996816
COCCn1cncc1CNc2c(cc(cn2)Cl)F ZINC32593155
C/C(=N/N=C(\\C)/c1nnn(n1)C)/c2nnn(n2)C ZINC16136723
COC(=O)CSC(=O)N/C=C/c1ccsc1 ZINC02149293
CN(C)c1nnc(o1)c2cn[nH]c2N ZINC01395784
c1ccc(cc1)N2C(=O)N[C@@H]3c4ccccc4[C@H]5CC[C@@H]3[C@@H]5NC2=O ZINC03852371
[H]/N=C(\\CC(=O)c1ccccc1)/c2c(c(c([nH]c2=O)N)C#N)SC ZINC13283266
C1C[C@@H](OC1)Cn2c(nnn2)S ZINC04218699
Cc1cc(n(n1)[C@H]2C(=C(N=N2)C)[NH3+])C ZINC19737403
c1c2c(cc3c1OCCO3)[nH]c(=O)[nH]2 ZINC04983305
Cc1ccc(cc1)n2c3c[nH]c(=O)nc3cn2 ZINC32616595
c1cc(oc1)[C@@H]2N(C(=O)CS2)c3nccs3 ZINC36649114
COC1=C(Cc2c3ccccc3[nH]c2C(=O)N1)C#N ZINC01395241
CC(C)(C)N1[C@H]2CS(=O)(=O)C[C@@H]2CO1 ZINC19878364
CCc1c(nnc(n1)SCC2=N[C@@H]3C=CC=CN3C(=O)C2)CC ZINC03911024
c1cc(ccc1NC(=O)c2cc(=O)[nH+]c(s2)N)F ZINC06058681
Cc1nnc(o1)c2ccccc2c3coc4ccccc4c3=O ZINC32537128
Cc1c(nnn1c2nc3ccccc3s2)C(=O)N4CCOCC4 ZINC01418428
Cc1cc(=O)oc2c1cc[nH+]c2N ZINC01577802
CP(C)(Cc1ccc(cc1)[N+](=O)[O-])c2ccccc2 ZINC06485149
c1c[n+](c(c[n+]1[O-])c2cnoc2)[O-] ZINC03165159
c1ccc2c(c1)nc3n2c(=O)cn[nH]3 ZINC05647467
COC(=O)/C=c/1\\c(=O)n2c(=NCC2)s1 ZINC00187658
C[C@@]12CCCCC1=[N+](CN2O)[O-] ZINC00370675
c1c(nns1)c2nc(no2)CCl ZINC02243855
c1cc(oc1)c2nnc3n[nH]c(=S)n3n2 ZINC17059703
C1(=C(S(=O)(=O)C(=C1Cl)Cl)Cl)Cl ZINC02570757
Cc1nnc(n1c2cccc3c2non3)S ZINC13731070
c1ccc(cc1)C2=CSCC(=O)O2 ZINC01692836
Cc1cc(n2c(n1)cc(n2)NC[C@@]3(CCOC3)c4ccc(cc4)F)C ZINC20868478
CC(C)CC1=N[C@@H](OC1=O)c2ccccc2 ZINC03850379
[H]/N=C\\1/C=C[C@@H](S1)C ZINC34925468
C[C@@H]1CCCCN1C2=N/C(=C/3\\C=CC=CC3=O)/NC(=C2)C ZINC13121767
C/C=C(\\C=c1c(=C)[nH+]c([nH]1)CCC(=O)[O-])/Cl ZINC12362733
Cc1ccc(c(c1)C)c2csc(n2)CN3CCOC3=O ZINC30448012
C1C/C(=N/O)/CSC1 ZINC00158065
Cc1ccc(o1)[C@@H]2Nc3ccccc3C(=N2)O ZINC04108187
C1=Nc2c(non2)NN=C1 ZINC03204866
c1ccc(cc1)c2[nH]c(=S)c3c(n2)csc3N ZINC06530209
c1ccc(cc1)c2nc3cccnc3s2 ZINC12940414
COCCCNC1=C(C(=O)N[C@@H](S1)[C@@H]2CCC=CC2)C#N ZINC20414032
Cc1ccccc1CNc2cncc(n2)SCC(=O)[O-] ZINC32577550
c1ccc(cc1)C2=NO[C@@H]3[C@@H]2C(=O)NC(=O)N3 ZINC05124822
Cc1cc(on1)c2cnc(nc2CCNC(=O)C3CC3)C ZINC19123322
c1ccc2c(c1)n3cnnc3s2 ZINC00173203
C1CC=COC1 ZINC04726938
c1ccc2c(c1)cccc2Nc3ncc(o3)N ZINC01637015
COc1ccccc1n2n(o2)c3ccccc3OC ZINC01670119
c1cc(oc1)Cn2ccnc2S ZINC00024727
c12c(non1)C(=O)c3c(non3)C2=O ZINC01017719
c1cc(ccc1C(=O)Nc2c(c[nH]c(=O)n2)F)[N+](=O)[O-] ZINC01601271
c1ccc2c(c1)C=C[C@@H]3[C@@H]2SC(=C3)C=O ZINC00335881
C1CN2C[NH+]3CC=CC[C@@H]3[C@@H]1O2 ZINC05282913
CC1=NC2=C(CN1C)CN3C=C(C=CC3=N2)Br ZINC15781046
c1ccc(cc1)[C@@H]2[NH2+][C@H]3[C@H](S2)COC3=O ZINC16974985
CN1CCC\\2=C1/C(=N\\O)/S/C2=N\\c3ccc(cc3)F ZINC32936437
CO/N=C(/c1cc(sc1)Nc2cc(on2)c3ccco3)\\C(=O)[O-] ZINC00097189
c1cc(ccc1Nc2nnc(o2)c3c(nc[nH]3)[N+](=O)[O-])Cl ZINC04344036
c1ccc(cc1)/N=N/N2CCC(=O)N2 ZINC01395505
c1ccc(cc1)n2c(nnn2)Sc3c4c(ccs4)ncn3 ZINC08727358
c1ccc2c(c1)CC3[C@@H]2NC3=O ZINC05338825
Cc1cc(nc(n1)N/C(=N/S(=O)(=O)N2CCCCCC2)/[O-])C ZINC00186775
C[C@@]1([C@@H](N(C(=O)NC1=O)[C@H]2C=C[C@@H](O2)CO)N=[N+]=[N-])Br ZINC17214544
c1ccc(cc1)CN2CCC(=N2)/C=C/c3ccco3 ZINC00172696
Cc1cs/c(=N\\c2c(nc[nH]2)C(=O)N)/n1c3ccccc3 ZINC08694932
C1CSC(=C(SC1)SCC(=O)N)SCC(=O)N ZINC03672036
c1cc(oc1)/C=C\\2/C(=O)NC(=N2)[S-] ZINC37866052
CC(C)(C)C1=CC=Nn2cnnc2S1 ZINC04753508
Cc1ccc(cc1)S(=O)(=O)N/N=C(/C)\\c2c(cc(oc2=O)C)O ZINC17176558
CC1([C@@H](N(S1(=O)=O)C(=O)OC)N2CCCC2=O)C ZINC05179691
c1cc2n(c1)CCC2 ZINC04914414
COC(=O)/C=c/1\\c(=O)n2cnc(c2s1)C(=O)N ZINC01415905
CN1C(=O)/C(=C/[n+]2ccccc2N)/SC1=S ZINC01690541
COC(=O)C1=CC(=O)/C(=C(/Nc2ccc(cc2Cl)Cl)\\O)/S1 ZINC00480524
CCOC(=O)NC(=O)[C@H](/C=N/[C@@H](CO)c1ccccc1)C#N ZINC12859992
CC1=C(/C(=C\\2/C(=NNS2)C)/N=N1)C(=O)OC ZINC13125377
c1csc2c1[nH]c(=O)cc2O ZINC00080290
c1cc(ccc1c2cc3c([n-]nn3)nc2)C(=O)N4CCCC4 ZINC32593203
c1ccc2c(c1)c3c(c(=O)o2)SC(=C(C#N)C#N)S3 ZINC00051671
COc1ccc(c(c1)O)c2c(cn[nH]2)c3cscn3 ZINC13126788
c1cc(ccc1C2=C[N+](=C([CH-]O2)O)c3ccc(cc3)Cl)[N+](=O)[O-] ZINC33384935
CCOP(=O)(Cc1cnc(s1)Cl)OCC ZINC04198745
c1ccc2c(c1)CCC3=C(C=C2)C(=O)OC3 ZINC19878394
COc1ccc2c(c1)[C@@H]3CCCC[C@@H]3SCC2=O ZINC01706546
c1ccc2c(c1)c(nc(n2)[O-])C(=O)N[C@@H]3CCSC3 ZINC20907159
Cc1cccc(c1)/C=N/NC2=NNC(=Cc3n2ncn3)[NH3+] ZINC06055095
CC1(c2ccccc2-[n+]3c1cc(cc3c4ccccc4)c5ccco5)C ZINC03848440
Cc1cccc2c1[C@H](C(=O)N2)n3cnc4c(c3=O)cccn4 ZINC32519397
CS(=O)(=O)SCc1c[nH]cn1 ZINC06187559
c1cc(cc(c1)[N+](=O)[O-])[C@@H]2[C@@](O2)(C#N)C(=C(C#N)C#N)N ZINC35324029
c1cc([nH]c1)C(=O)CSC(=S)N2CCCC2 ZINC16927016
CCn1c2c[n+](nnc2c(=O)n(c1=O)CC)[O-] ZINC01696288
Cc1[c-](n2nc(c([n+]2n1)[N+](=O)[O-])C)C(=O)NCc3ccco3 ZINC04594478
c1[nH]c(c(n1)/N=N/SC[C@@H](C(=O)[O-])[NH3+])C(=O)N ZINC05605512
C=C(C[NH3+])Br ZINC01684537
CC(=O)N[C@@H](C(=O)[O-])OCSC ZINC21986107
c1ccc(cc1)C2=NNC(=O)/C(=N/N=c/3\\c4ccccc4nc[nH]3)/C2 ZINC12810418
c1cc(cc(c1)[N+](=O)[O-])c2cc(=S)[nH+]c(s2)N ZINC23549979
c1ccc(cc1)C2=CCC(=O)O2 ZINC01723799
CCOC(=O)CC(=C)NNc1c(=O)[nH]c(=O)[nH]n1 ZINC03196592
C/N=C/1\\CC(=O)C1(F)F ZINC05103278
COc1ccc(cc1)C2=NC[C@@H](S2)Cn3cnc(n3)C#N ZINC14143714
CC1=C(C(=O)C(=C(C1[NH+]=C(C)C)C)C)C ZINC01692804
Cc1c2c(on1)[C@@H](C(=C([C@@H]2c3ccccc3)C#N)[NH3+])c4cccc(c4)O ZINC04639687
c1ccc(cc1)n2c(=O)n3n(c2=O)-c4cc5ccccc5cc4C3 ZINC01630777
CC1=C(CC(=O)N1Cc2ccco2)C(=O)OC ZINC00032157
c1cnn(c1)c2ccc(nn2)NN ZINC27704609
CN1[C@@H]2[C@@H](NNC(=O)N2)N(C1=O)C ZINC01437219
c1ccc(cc1)C/N=c\\2/c(=[NH2+])c(c2O)[O-] ZINC11536078
c1ccc(cc1)N2C(=O)[C@H]3[C@H](C2=O)N=NN3 ZINC01635478
COc1cc(cc2c1oc(=O)s2)/C=C(/C#N)\\c3[nH]c4ccccc4n3 ZINC15230985
CN(C)C=C(C=[N+](C)C)C(F)(F)F ZINC19795288
Cc1ccc(cc1)[C@@H]2/C(=N/CCOC)/C(=O)C2=O ZINC06749075
Cc1c2c(cn[nH]2)n[nH]1 ZINC13119669
c1ccc(cc1)c2cn3c4ccsc4cc3c(=S)n2N ZINC05001335
Cc1cc(=O)c(c([nH]1)SC)C#N ZINC12250592
CC1=[NH+][C@@H](C(=N[C@@H](C1)c2ccccc2)C#N)C#N ZINC12341202
Cc1ccc(o1)/C=N/N=C/2\\C[C@@H](N=N2)c3ccccc3 ZINC04615652
CNc1c(cnc2c1c(=[NH2+])nc3n2cccc3)[N+](=O)[O-] ZINC05073549
c1ccc2c(c1)c3ccccc3n2/N=C/c4cnc(nc4)N ZINC13957148
CCS[C@@H]1C[C@@H](NC(=S)N1)C ZINC00495630
COCc1[nH]c2c(n1)-c3c(nc(o3)N)[C@H]2c4ccc(cc4)Cl ZINC04809817
C1=C(S/C(=C(\\N)/N=O)/N1)[N+](=O)[O-] ZINC04394414
C1C#CCSCC#CCS1 ZINC01579050
CNC1=C(C(=O)[C@H](O1)c2ccccc2)c3ccc(cc3)C(F)(F)F ZINC01392875
C1CC[C@H]2[C@@H](C1)N[P@@](=O)(S2)C3CCC(CC3)[N+](=O)[O-] ZINC05188068
[C@@H]12[C@@H](NS(=O)(=O)N1)[N-]/C(=N\\[N+](=O)[O-])/N2 ZINC27499231
c1ccc(cc1)C(=O)/C(=C/2\\C=[N+](ON2)[O-])/N=O ZINC04722296
c1ccc(c(c1)/N=N/c2ccc[nH]2)O ZINC05583542
c1ccc2c(c1)cc(cn2)O ZINC00191173
CC(C)(C)C(=O)[C@@]1([C@@H](c2ccccc2O1)O)n3cncn3 ZINC02338624
CC(C)c1nc(on1)[C@@H]2CCCN(C2)c3cc(nc(n3)N)OC ZINC32580949
Cc1ccn(n1)CCc2nnc(n2C3CC3)S ZINC02788311
CCOC(=O)[C@@H](c1ccccc1)S[P@@](=S)(O)OC ZINC02436012
Cn1c2c(cn1)nc3c(c2Cl)CCCC3 ZINC12394906
CC(=O)c1cc(cs1)CSC2=NCCN2 ZINC00034674
CCS(=O)(=O)NN1CCOCC1 ZINC06048769
CC1(CC2=C(C(=O)C1)Sc3c(c(=O)[nH]cn3)N2)C ZINC08773260
c1ccc(cc1)c2c3c([nH]n2)nccn3 ZINC05478968
CCS(=O)(=O)[C@@]1(CC[C@@]1(C#N)S(=O)(=O)CC)C#N ZINC01626125
COc1ccc2c(c1)CCC3=C2CC(=O)N4N3CCCC4 ZINC01585422
c1ccc(cc1)CSc2c3c(ncn2)nsn3 ZINC01683976
Cc1nn(c(=S)s1)CN2CCCCC2 ZINC20427162
CCn\\1ccnc(/c1=N\\c2ccc(cc2)OC)N3CCOCC3 ZINC08654268
CCOC(=O)C1=NN[C@@H]2[C@H]1C(=O)NC2=O ZINC04484374
c1ccc2c(c1)CP(=O)(C2)CCl ZINC02575553
C[C@]12C=C3C(OC(=O)N3CCN1C(=O)OC2(C)C)(C)C ZINC00052076
c1ccc(cc1)SC2CN(N(C2)C=O)C=O ZINC01403861
CC1=C(NON1)c2c(c(n[nH]2)N=O)N=O ZINC13810301
c1ccc(cc1)[C@@H]2CCc3c(nc(nc3O2)S)O ZINC08742562
CCOC(=O)c1ccc(cc1)NC=C2C(=O)OC(OC2=O)(C)C ZINC09187082
Cc1cc2n(n1)C3(CCCC3)N(NC2=O)C ZINC33950295
c1cc(ccc1CSc2nc(n(n2)C(=O)C3CCC3)N)Cl ZINC14162494
Cc1c(non1)c2cc3ccccc3[nH]2 ZINC15083870
c1ccc2c(c1)ncc(n2)Oc3cnns3 ZINC06943106
c1ccc2c(c1)c3c(c(=O)o2)nsn3 ZINC12341338
COC(=O)Nc1cc(nc([n+]1[O-])N)N2CCC=CC2 ZINC01590448
[H]/N=C\\1/C(=N\\Nc2ccccc2)/c3ncc(n3O1)c4ccc(cc4)Cl ZINC04457953
CC1=C([C@@H](N(O1)C)c2ccccc2)S(=O)(=O)c3ccccc3 ZINC01612039
CCOC(=O)c1c(sc(n1)N/N=C(\\C#N)/C2=NC(=O)CS2)C ZINC05473952
c1ccc(cc1)n2c3c(ccc(=O)o3)cn2 ZINC05477675
Cc1cnc(cn1)CNC(=O)CCN2CCCCO2 ZINC20820454
CN(Cc1ccccc1)c2c(nsn2)Cl ZINC35232106
c1cc2c(cc1O)CCO2 ZINC18557846
C[NH+]1CCC(CC1)OC(=O)[C@@](c2ccccc2)(c3ccns3)O ZINC01641834
c1ccc(cc1)N2CC=CCO2 ZINC01721075
C[C@@H]1C(=O)N/C(=C/C(=S)N)/S1 ZINC08857271
C1(=C(SC(=C(S1)C(=O)N)C(=O)N)C(=O)N)C(=O)N ZINC01720125
c1cc2c(nc1)-c3c(cccn3)[C@@H]4[C@H]2O4 ZINC18120220
c1ccc(cc1)[C@@H]2C(=N[C@@H](C(=N2)C#N)C(=O)N)c3ccccc3 ZINC04377479
COC(=O)c1ccoc1CC2CC[NH2+]CC2 ZINC12506134
c1cc2c(cc1Nc3nnc(o3)c4ccn[nH]4)OCO2 ZINC04632419
C1[C@@H]2[C@@H](CS1)OC(=O)O2 ZINC05574446
CS(=O)(=O)OCC[C@@H](C#N)c1cccc(c1)Cl ZINC15442603
c1cc2ccc3c(c2nc1)N=C[C@H](C3=O)C(=O)[O-] ZINC18166085
c1c(nc(nc1O)N)/N=C/[C@@H](C=O)[N+](=O)[O-] ZINC16893188
CC1=C(OP(=O)(O1)[O-])C ZINC01559410
CO[C@@]1(CC(=O)N1c2ccccc2)n3c4ccccc4nn3 ZINC06145487
c1ccc(cc1)n2nc3ccc4c(c3n2)nc(cn4)N ZINC00189666
COC1=C[C@@H]2C[C@@H]([C@]2(C=C1)OC)C#N ZINC17174593
CCc1ccc(o1)CC/C(=N/c2nc(ns2)CC(=O)C)/[O-] ZINC09014289
CCOC(=O)C1=NNC(=CC(=O)c2cccs2)C(=O)N1 ZINC04301474
c1ccc(cc1)n2c(c[nH]c2=S)/C(=N/c3nncs3)/[O-] ZINC21215055
Cc1cc(nc2c1c(c(s2)c3c(cco3)C(=O)OC)N)C ZINC12422107
CONC(=O)/C=C/c1ccc(s1)c2ccccc2 ZINC32848452
COc1cc(ccc1O)C2=N[C@H](C(=O)Nc3c2cc(cc3)Cl)O ZINC00083397
c1ccc(cc1)c2nc3c(c(n2)[O-])nc(=O)n(c3N)c4ccccc4 ZINC13470910
Cc1nc2c(s1)CCCC2 ZINC39269804
c1cc(ccc1c2cc(nc(n2)S)C(=O)Nc3nccs3)N ZINC01617710
Cc1c(sc(n1)c2c(c[nH]n2)c3ccccc3F)CC[NH3+] ZINC19560940
Cc1c(sc2n1ncn2)c3csc(n3)C ZINC01401913
CO[C@@]1(C(=O)N(C(=N1)[O-])c2ccc(cc2)F)C(F)(F)F ZINC13362415
c1ccc(cc1)n2c3c(cn2)c(=[NH2+])[nH][nH]3 ZINC08627905
CCOC(=O)c1c(c2c(cccc2s1)F)Cn3cnc(n3)C#N ZINC31766246
CC(C)(C)/N=C/1\\CC(=O)OC1 ZINC05284069
COC(=O)c1ccccc1OC/C(=[NH+]\\Nc2cccc(n2)Cl)/N ZINC05210011
CCOC1=CN(NCC(=C1)[N+](=O)[O-])c2ccncn2 ZINC28294498
c1ccc(cc1)/C=C/2\\CCNC2=O ZINC01653824
C/C(=N/NC(=S)N)/c1cc(ccc1O)Cl ZINC05287757
CCCc1[nH]c(nn1)Sc2ncc(c(n2)NC3CC3)[N+](=O)[O-] ZINC12894303
CN(C)NC(=S)SNN(C)C ZINC21487034
CS(=O)(=O)CSCSSCS(=O)(=O)C ZINC01631876
c1cc(c(c(c1)Cl)[C@@H]2[C@@H]([C@@H](SCCS2)N)C#N)F ZINC20086628
CC1=NNC(=O)OC1(C)C ZINC04776593
Cn1c(=O)n(sc1=O)c2ccccc2 ZINC00102676
C1COC(C(O1)(Cl)Cl)(Cl)Cl ZINC04722373
c1cc(ccc1C(=O)NC2=[NH+]CCCCCN2)[N+](=O)[O-] ZINC00045438
Cc1cc([nH]c1c2nc(no2)C[C@@H]3CCCO3)C ZINC20598117
c1ccc2c(c1)C=CC23C(=O)c4ccccc4C3=O ZINC01611935
C([C@@H]1[C@@H]([C@@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O ZINC03870207
CC1=C([C@@H](C(=C(S1)N)C#N)c2ccco2)C#N ZINC20568713
c1ccc(cc1)n2nc3c([n+]2[O-])-c4ccccc4CC3 ZINC07787398
C[NH+]1CCC2=C(C1)C(=NC3(N2)CCCCC3)O ZINC19334663
Cc1c(snn1)c2[nH]nc(n2)[S-] ZINC40544346
Cc1c(non1)NS(=O)(=O)c2ccccc2 ZINC00134635
c1cc(sc1)n2c(=O)[nH]nn2 ZINC04218436
c1nc(c2c(n1)snc2Cl)O ZINC16977238
C1C[C@H]2C[C@@H]1C3=C2SC([C@@H]3F)(F)F ZINC05600475
Cc1nc(on1)c2cnc[nH]c2=O ZINC40351448
Cc1c(c(c(o1)C)C(=O)[O-])c2ccc3c(c2)[nH]c(n3)NC(=O)OC ZINC13216433
CSCSC ZINC01621620
c1nnnn1CC(=O)N[C@@H]2CCS(=O)(=O)C2 ZINC27977392
Cc1nn2cc(nc2s1)CNC(=O)Nc3nnc(s3)C4CCC4 ZINC23429667
Cc1cccc(c1)NC2=C(C(=O)NC3(S2)CCCC3)C#N ZINC00137148
c1ccc(cc1)C#CC(=O)NCCc2cnccn2 ZINC20860959
c1cc(ccc1c2nnc(n2C[C@H]3CCCO3)S)O ZINC04993921
Cc1cn2ccnc2s1 ZINC33359219
CC1(C=C2C(=NN(C(=C2C#N)N)c3ccccc3)CO1)C ZINC00173901
CCn\\1c(=O)/c(=C/Nc2ccccc2)/s/c1=C(\\C#N)/C(=O)OCC ZINC12546759
Cc1ccc(cc1N/C=C(\\C(=O)OC)/n2cncn2)F ZINC01407155
c1nncn1NC(=S)SCC(=O)[O-] ZINC16848052
Cc1ccc(cc1)OC/C(=N/OC(=O)c2cc(on2)C)/N ZINC08536224
Cc1c(=O)[nH]c2[n+](n1)[C@@H]([C@@H](CS2)Br)c3ccccc3 ZINC00202955
c1ccc2c(c1)C(=NCCO2)S ZINC06576028
CC(C)(C1c2ccccc2C(=NO)c3c1cccc3)[N+](=O)[O-] ZINC01601553
C[C@@]12C[C@@]3(C(NC(=S)N3O)(C)C)ON1C(=S)NC2(C)C ZINC00499273
CC1=NC(=C2[C@@H](C1C#N)c3ccccc3NC2=[NH2+])C ZINC08651825
c1ccc(cc1)C2=NN(CN(N2)c3ccccc3)c4[n-]nnn4 ZINC05682131
c1ccc(cc1)c2nnn(n2)Cc3nc4ccccc4s3 ZINC00416878
C1C(=NCC(=N1)S)S ZINC05566537
C(#N)S/C(=C(/[N+](=O)[O-])\\Cl)/C(=C(Cl)Cl)Cl ZINC17256958
c1ccc(cc1)[C@@H]2CC(=O)C=CO2 ZINC21999070
Cc1ccc(nc1)/[NH+]=c\\2/c(c(cc(o2)C)O)C(=O)C ZINC35682746
Cn1cccc1c2cc3n(n2)CCCN3 ZINC20864741
CCO[P@@]1(=O)CCCCN1Cc2ccccc2 ZINC01849833
Cc1nc(on1)c2ccc(cc2)O ZINC04015309
Cc1cs/c(=N\\C(C)C)/n1/N=C/c2ccco2 ZINC05833376
COC1=CCC=CC1 ZINC01840966
CCOC(=O)CNC1=[NH+]N=[S@](=O)(c2c1cccc2)O ZINC17223734
Cc1[n+](c2ccc3c(c2s1)C(C(=[N+]3C)C)(C)C)C ZINC27987876
Cc1c(c([nH]n1)C(F)(F)F)/N=N\\N(C)C ZINC16924215
c1ccc(cc1)c2nc(nc(n2)[n+]3cccc(c3)O)c4ccccc4 ZINC05516865
Cc1c(ccc2c1oc(c2[O-])C=[N+]3CCN(CC3)C)O ZINC23127906
c1cc2=[NH+]C(=O)CC=c2c(c1)O ZINC16952034
c1ccc(cc1)c2c(c3n(n2)-c4ccccc4[C@@H]3CO)O ZINC06007053
Cc1cc(nn2c1nnc2)n3c(nc(n3)N)N ZINC06413412
C1CCC2=CS(=O)(=O)[C@@H]2C1 ZINC01705812