smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCC#Cc1cc(Cl)c(S(=O)(=O)[N-][C@@H]2CCOC2)c(Cl)c1	ZINC000161850551	201390000	/nfs/dbraw/zinc/39/00/00/201390000.db2.gz	GLOZDGYGFNTHPG-SNVBAGLBSA-N	-1	3	349.239	1.371	10	30		EDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCCn3ncnc32)c1	ZINC000185103664	235582526	/nfs/dbraw/zinc/58/25/26/235582526.db2.gz	KZHVIUNZJFPVDN-LLVKDONJSA-N	-1	3	337.792	1.617	10	30		EDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H]2CCc3ncnn3C2)c1	ZINC000184686211	443059969	/nfs/dbraw/zinc/05/99/69/443059969.db2.gz	WMFFITCYRNOSLA-JTQLQIEISA-N	-1	3	337.792	1.096	10	30		EDEEHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc([C@@H]2CNCCN2C)no1	ZINC000263252629	139331149	/nfs/dbraw/zinc/33/11/49/139331149.db2.gz	QBWRRIWAAPVDLL-AWEZNQCLSA-N	-1	3	342.403	1.020	10	30		EDEEHM
CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1nc[nH]n1	ZINC000023142930	202099051	/nfs/dbraw/zinc/09/90/51/202099051.db2.gz	BHYIRTHOUOFSPK-SECBINFHSA-N	-1	3	329.407	1.457	10	30		EDEEHM
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C	ZINC000003870421	201359942	/nfs/dbraw/zinc/35/99/42/201359942.db2.gz	MOPRTFSMCQNUCT-HUUCEWRRSA-N	-1	3	349.431	1.018	10	30		EDEEHM
N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@@H]1CCc2ncnn2C1	ZINC000157538891	205221879	/nfs/dbraw/zinc/22/18/79/205221879.db2.gz	AVDDJEIPYQGNEM-SECBINFHSA-N	-1	3	337.792	1.096	10	30		EDEEHM
C=CCC[C@H](CN1CCC(C(=O)[O-])CC1)Oc1cc(OC)ncn1	ZINC000072419816	216209269	/nfs/dbraw/zinc/20/92/69/216209269.db2.gz	OFSOKVUMOQBRIS-CQSZACIVSA-N	-1	3	335.404	1.995	10	30		EDEEHM
COc1cc(I)cc(C=NNCCC#N)c1[O-]	ZINC000254490492	443076786	/nfs/dbraw/zinc/07/67/86/443076786.db2.gz	UGMFOHXWVZZJMU-UHFFFAOYSA-N	-1	3	345.140	1.843	10	30		EDEEHM
COc1ccc(S(=O)(=O)N/N=C/c2ccccc2[O-])cc1OC	ZINC000020259208	202037182	/nfs/dbraw/zinc/03/71/82/202037182.db2.gz	NGEGGJKSGKTBNU-MHWRWJLKSA-N	-1	3	336.369	1.722	10	30		EDEEHM
CCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccccc1C#N	ZINC000126127817	205041825	/nfs/dbraw/zinc/04/18/25/205041825.db2.gz	JHVKCWLKRKHSSA-LBPRGKRZSA-N	-1	3	331.401	1.526	10	30		EDEEHM
COc1ccc(C(C)=Nc2c[nH]c(=O)[n-]c2=O)cc1Br	ZINC000100285689	219095988	/nfs/dbraw/zinc/09/59/88/219095988.db2.gz	RFWMPWORQANYOF-FRKPEAEDSA-N	-1	3	338.161	1.975	10	30		EDEEHM
CCOCCN1CCN(C(=O)c2ccc(C#N)c([O-])c2)C[C@H]1CC	ZINC000188513901	266277499	/nfs/dbraw/zinc/27/74/99/266277499.db2.gz	KGOLLOFMCOKXFE-MRXNPFEDSA-N	-1	3	331.416	1.837	10	30		EDEEHM
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(O)cc2[O-])c1	ZINC000006786506	441013680	/nfs/dbraw/zinc/01/36/80/441013680.db2.gz	TVQUFWKBMFCFHV-RIYZIHGNSA-N	-1	3	337.313	1.318	10	30		EDEEHM
CC(C)N1C[C@@H](C)[C@@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C1	ZINC000125758479	442045633	/nfs/dbraw/zinc/04/56/33/442045633.db2.gz	DTFMPSWZSBHDPU-YGRLFVJLSA-N	-1	3	343.399	1.843	10	30		EDEEHM
CCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1cccc(C)c1C#N	ZINC000126124793	442081174	/nfs/dbraw/zinc/08/11/74/442081174.db2.gz	NNRNEFYRHATAAX-CYBMUJFWSA-N	-1	3	345.428	1.834	10	30		EDEEHM
CC(=NN=C(C)c1ccc([O-])cc1)c1nnn(-c2nonc2N)c1C	ZINC000254699304	443076299	/nfs/dbraw/zinc/07/62/99/443076299.db2.gz	CKERCFRUQDUGGM-UHFFFAOYSA-N	-1	3	340.347	1.480	10	30		EDEEHM
CS[C@H](C)C[N-]S(=O)(=O)c1ccc(C#CCCO)cc1F	ZINC000162148323	534061136	/nfs/dbraw/zinc/06/11/36/534061136.db2.gz	CWARWTGTMMAVSK-LLVKDONJSA-N	-1	3	331.434	1.589	10	30		EDEEHM
C#CCCn1c(=O)[nH]c([O-])c(-c2cccc(Br)c2)c1=O	ZINC000164322263	526721485	/nfs/dbraw/zinc/72/14/85/526721485.db2.gz	HCIRVVFUEDGUEF-LLVKDONJSA-N	-1	3	335.157	1.634	10	30		EDEEHM
C#CCCn1c([O-])c(-c2cccc(Br)c2)c(=O)[nH]c1=O	ZINC000164322263	526721492	/nfs/dbraw/zinc/72/14/92/526721492.db2.gz	HCIRVVFUEDGUEF-LLVKDONJSA-N	-1	3	335.157	1.634	10	30		EDEEHM
C#C[C@@H](C)NC(=O)c1c(C)oc2[n-]c(=O)n(-c3ccccc3)c(=O)c21	ZINC000186329267	705347984	/nfs/dbraw/zinc/34/79/84/705347984.db2.gz	WMBQCZKAQIDEAM-SNVBAGLBSA-N	-1	3	337.335	1.332	10	30		EDEEHM
CCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccc(F)cc1C#N	ZINC000126125082	442081490	/nfs/dbraw/zinc/08/14/90/442081490.db2.gz	HLMKFUGZGUXCKH-LBPRGKRZSA-N	-1	3	349.391	1.665	10	30		EDEEHM
COC(=O)C[C@@H]1O[C@H](C)C2C(=O)c3c([O-])cccc3C(=O)[C@@]23O[C@@H]13	ZINC000072319953	441229763	/nfs/dbraw/zinc/22/97/63/441229763.db2.gz	HAMGMFWBTYYRFD-YYRNGPRCSA-N	-1	3	332.308	1.346	10	30		EDEEHM
COc1ccc(C=NNc2n[nH]c(=S)[n-]2)cc1OCn1cccn1	ZINC000020259340	523448699	/nfs/dbraw/zinc/44/86/99/523448699.db2.gz	KHXFKWNWCFGSSV-OVCLIPMQSA-N	-1	3	345.388	1.781	10	30		EDEEHM
Cc1cnn(CCNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1	ZINC000117810974	221092103	/nfs/dbraw/zinc/09/21/03/221092103.db2.gz	ILKYUSOLDBILCW-UHFFFAOYSA-N	-1	3	327.388	1.117	10	30		EDEEHM
COCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccccc1C#N	ZINC000126602198	442126097	/nfs/dbraw/zinc/12/60/97/442126097.db2.gz	OAAXZYGIQGGTPH-LBPRGKRZSA-N	-1	3	347.400	1.110	10	30		EDEEHM
CC#CCNC(=O)c1c(C)oc2[n-]c(=O)n(-c3ccccc3)c(=O)c21	ZINC000155901040	442435297	/nfs/dbraw/zinc/43/52/97/442435297.db2.gz	WJJIHCJVPQMYPO-UHFFFAOYSA-N	-1	3	337.335	1.334	10	30		EDEEHM
C[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)c1nnc2n1CCCC2	ZINC000126870148	442149712	/nfs/dbraw/zinc/14/97/12/442149712.db2.gz	RFNVXNXCTMDMKP-JTQLQIEISA-N	-1	3	349.391	1.665	10	30		EDEEHM
C[C@@H](C(=O)[O-])N1CCN(c2cccc(Br)c2C#N)CC1	ZINC000168385411	226213001	/nfs/dbraw/zinc/21/30/01/226213001.db2.gz	DKYYLGPEKPJBHO-JTQLQIEISA-N	-1	3	338.205	1.916	10	30		EDEEHM
N#C[C@@]1([N-]S(=O)(=O)c2cncc(Br)c2)CCSC1	ZINC000044244824	440828488	/nfs/dbraw/zinc/82/84/88/440828488.db2.gz	CLRFETZLAVCPRH-JTQLQIEISA-N	-1	3	348.247	1.522	10	30		EDEEHM
N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H]1CCCn2ncnc21	ZINC000125952079	442064275	/nfs/dbraw/zinc/06/42/75/442064275.db2.gz	KKRXIIPCQYMYRY-NSHDSACASA-N	-1	3	337.792	1.617	10	30		EDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCc3ncnn3C2)c1	ZINC000184686190	443060034	/nfs/dbraw/zinc/06/00/34/443060034.db2.gz	WMFFITCYRNOSLA-SNVBAGLBSA-N	-1	3	337.792	1.096	10	30		EDEEHM
O=C(Cc1cc(N2CCOCC2)nc(-c2cccc(Cl)c2)n1)N[O-]	ZINC000033754692	441597167	/nfs/dbraw/zinc/59/71/67/441597167.db2.gz	REAYJEQXXUGDBM-UHFFFAOYSA-N	-1	3	348.790	1.682	10	30		EDEEHM
O=C(Cc1cc(N2CCOCC2)nc(-c2cccc(F)c2)n1)N[O-]	ZINC000033754698	441597192	/nfs/dbraw/zinc/59/71/92/441597192.db2.gz	ZERAIUAUGDKYMS-UHFFFAOYSA-N	-1	3	332.335	1.167	10	30		EDEEHM
CC(C)N1C[C@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)[C@@H](C)C1	ZINC000125758681	442046106	/nfs/dbraw/zinc/04/61/06/442046106.db2.gz	DTFMPSWZSBHDPU-HZMBPMFUSA-N	-1	3	343.399	1.843	10	30		EDEEHM
CC[C@H](CC#N)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F	ZINC000054178472	214221757	/nfs/dbraw/zinc/22/17/57/214221757.db2.gz	GWHCMRJQEFUESF-SECBINFHSA-N	-1	3	334.394	1.200	10	30		EDEEHM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C	ZINC000003870419	210082266	/nfs/dbraw/zinc/08/22/66/210082266.db2.gz	MOPRTFSMCQNUCT-CABCVRRESA-N	-1	3	349.431	1.018	10	30	in-vivo	EDEEHM
CCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1ccc(F)cc1C#N	ZINC000126125259	442081432	/nfs/dbraw/zinc/08/14/32/442081432.db2.gz	HLMKFUGZGUXCKH-GFCCVEGCSA-N	-1	3	349.391	1.665	10	30		EDEEHM
C=CCC[C@@H](CN1CCC(C(=O)[O-])CC1)Oc1nccc(OC)n1	ZINC000072463104	216245976	/nfs/dbraw/zinc/24/59/76/216245976.db2.gz	CXVVHBPNYKURPX-AWEZNQCLSA-N	-1	3	335.404	1.995	10	30		EDEEHM
C=C(Br)C[N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1	ZINC000168367485	526428699	/nfs/dbraw/zinc/42/86/99/526428699.db2.gz	AKNRCXIWPBGYMH-UHFFFAOYSA-N	-1	3	327.587	1.215	10	30		EDEEHM
CCCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000160789649	528423503	/nfs/dbraw/zinc/42/35/03/528423503.db2.gz	BSLJIQKBBKUDJA-SECBINFHSA-N	-1	3	329.809	1.405	10	30		EDEEHM
COC(=O)C[C@@H]1O[C@H](C)C2C(=O)c3c([O-])cccc3C(=O)[C@]23O[C@H]13	ZINC000252504976	443036943	/nfs/dbraw/zinc/03/69/43/443036943.db2.gz	HAMGMFWBTYYRFD-SCZJSMTBSA-N	-1	3	332.308	1.346	10	30		EDEEHM
N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H]1CCc2ncnn2C1	ZINC000157538736	442591744	/nfs/dbraw/zinc/59/17/44/442591744.db2.gz	CGFFPJXEPRXRKK-NSHDSACASA-N	-1	3	337.792	1.096	10	30		EDEEHM
C=C(C)CNC(=O)c1c(C)oc2[n-]c(=O)n(-c3ccccc3)c(=O)c21	ZINC000157421524	442582160	/nfs/dbraw/zinc/58/21/60/442582160.db2.gz	TUSUXXZXKZGHRA-UHFFFAOYSA-N	-1	3	339.351	1.886	10	30		EDEEHM
Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccc(F)cc1C#N	ZINC000125863052	302675184	/nfs/dbraw/zinc/67/51/84/302675184.db2.gz	JWWQKRRCFSVOQP-LBPRGKRZSA-N	-1	3	335.364	1.411	10	30		EDEEHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc([C@H]2CNCCN2C)no1	ZINC000263252631	139331116	/nfs/dbraw/zinc/33/11/16/139331116.db2.gz	QBWRRIWAAPVDLL-CQSZACIVSA-N	-1	3	342.403	1.020	10	30		EDEEHM
N#Cc1ccc(Cn2cc(Br)c(=O)[n-]c2=O)c(Cl)c1	ZINC000163639140	534784816	/nfs/dbraw/zinc/78/48/16/534784816.db2.gz	KWJDWPIEAMLMKC-UHFFFAOYSA-N	-1	3	340.564	1.872	10	30		EDEEHM
C[C@H](C#N)NC(=O)c1ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c1	ZINC000125387880	597397248	/nfs/dbraw/zinc/39/72/48/597397248.db2.gz	KXWSJLGSRYSTSA-SECBINFHSA-N	-1	3	327.381	1.544	10	30		EDEEHM
CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2cccc(O)c2[O-])cc1	ZINC000254821334	443077442	/nfs/dbraw/zinc/07/74/42/443077442.db2.gz	KSVKSEHVVWDXIN-UHFFFAOYSA-N	-1	3	349.368	1.369	10	30		EDEEHM
C#C[C@H](C)NC(=O)c1c(C)oc2[n-]c(=O)n(-c3ccccc3)c(=O)c21	ZINC000186329246	705348301	/nfs/dbraw/zinc/34/83/01/705348301.db2.gz	WMBQCZKAQIDEAM-JTQLQIEISA-N	-1	3	337.335	1.332	10	30		EDEEHM
C[C@H](C(=O)[O-])N1CCN(c2cccc(Br)c2C#N)CC1	ZINC000168385519	226213891	/nfs/dbraw/zinc/21/38/91/226213891.db2.gz	DKYYLGPEKPJBHO-SNVBAGLBSA-N	-1	3	338.205	1.916	10	30		EDEEHM
CC1=NN(C(N)=S)C(=O)C1=N[N-]c1cc(-c2ccccc2)[nH]n1	ZINC000016157873	441217406	/nfs/dbraw/zinc/21/74/06/441217406.db2.gz	GSEKTWWNCALORH-XDHOZWIPSA-N	-1	3	327.373	1.306	10	30		EDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCc3ncnn3C2)c(Cl)c1	ZINC000183662281	442950508	/nfs/dbraw/zinc/95/05/08/442950508.db2.gz	GQUJXRWDMWAEQA-JTQLQIEISA-N	-1	3	337.792	1.096	10	30		EDEEHM
O=S(=O)([N-]Cc1cc(C#CCO)cs1)c1ccccc1F	ZINC000071323167	202343818	/nfs/dbraw/zinc/34/38/18/202343818.db2.gz	HPSDCBQWBYULLE-UHFFFAOYSA-N	-1	3	325.386	1.710	10	30		EDEEHM
N#C[C@]1([N-]S(=O)(=O)c2c(Cl)nc3sccn32)CCSC1	ZINC000040691425	213370745	/nfs/dbraw/zinc/37/07/45/213370745.db2.gz	KDHPECCALDKDNE-SNVBAGLBSA-N	-1	3	348.862	1.727	10	30		EDEEHM
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCNCCO	ZINC000071973578	441201982	/nfs/dbraw/zinc/20/19/82/441201982.db2.gz	JYDMLRGEGPXTJO-UHFFFAOYSA-N	-1	3	346.428	1.178	10	30		EDEEHM
COC(=O)c1sccc1S(=O)(=O)[N-]/N=C/c1ccc(C#N)cc1	ZINC000038817714	213226313	/nfs/dbraw/zinc/22/63/13/213226313.db2.gz	ZKJFOEZXXCOQFT-CXUHLZMHSA-N	-1	3	349.393	1.719	10	30		EDEEHM
CN(C)c1nc([C@H]2CCN(c3ncc(C#N)cc3F)C2)cc(=O)[n-]1	ZINC000864312788	596831391	/nfs/dbraw/zinc/83/13/91/596831391.db2.gz	LMKCOCCFRRBFDL-NSHDSACASA-N	-1	3	328.351	1.648	10	30		EDEEHM
CCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1cccc(C)c1C#N	ZINC000126124565	442080710	/nfs/dbraw/zinc/08/07/10/442080710.db2.gz	NNRNEFYRHATAAX-ZDUSSCGKSA-N	-1	3	345.428	1.834	10	30		EDEEHM
CCOC(C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl)OCC	ZINC000167328643	528436541	/nfs/dbraw/zinc/43/65/41/528436541.db2.gz	CUCOOKAYYYEJBQ-UHFFFAOYSA-N	-1	3	332.809	1.889	10	30		EDEEHM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[O-])CC(C)C	ZINC000003870418	210081598	/nfs/dbraw/zinc/08/15/98/210081598.db2.gz	MOPRTFSMCQNUCT-GJZGRUSLSA-N	-1	3	349.431	1.018	10	30		EDEEHM
O=S(=O)([N-]C[C@H]1CCCS1)c1ccc(C#CCO)cc1F	ZINC000162141323	534868184	/nfs/dbraw/zinc/86/81/84/534868184.db2.gz	WCXJZBIEYBQWIG-GFCCVEGCSA-N	-1	3	329.418	1.343	10	30		EDEEHM
O=S(=O)([N-]Cc1cc(C#CCO)ccc1F)c1cccs1	ZINC000049590867	214021145	/nfs/dbraw/zinc/02/11/45/214021145.db2.gz	JORDGWHIXQMORY-UHFFFAOYSA-N	-1	3	325.386	1.710	10	30		EDEEHM
N#C[C@@]1([N-]S(=O)(=O)c2c(Cl)nc3sccn32)CCSC1	ZINC000040691423	213370782	/nfs/dbraw/zinc/37/07/82/213370782.db2.gz	KDHPECCALDKDNE-JTQLQIEISA-N	-1	3	348.862	1.727	10	30		EDEEHM
COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccccc2[O-])c1	ZINC000020247679	212115117	/nfs/dbraw/zinc/11/51/17/212115117.db2.gz	ZXSOBZOMISKVEX-MHWRWJLKSA-N	-1	3	336.369	1.722	10	30		EDEEHM
N#C[C@@]1([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CCSC1	ZINC000040691415	213370638	/nfs/dbraw/zinc/37/06/38/213370638.db2.gz	QTMSWLLIZCLYKV-NSHDSACASA-N	-1	3	347.805	1.926	10	30		EDEEHM
C[C@@H](CN1CCCC1)[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000160787620	533808131	/nfs/dbraw/zinc/80/81/31/533808131.db2.gz	AKHMLLVTELZOBK-NSHDSACASA-N	-1	3	327.837	1.974	10	30		EDEEHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3ccc(CC)cn3)C[C@H]2C1=O	ZINC000072447993	216237413	/nfs/dbraw/zinc/23/74/13/216237413.db2.gz	MMJFEXJWDQUDBM-YJBOKZPZSA-N	-1	3	329.400	1.175	10	30		EDEEHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3ccc(CCC)o3)C[C@H]2C1=O	ZINC000077489574	441791096	/nfs/dbraw/zinc/79/10/96/441791096.db2.gz	AKAZPAFFRXBMBA-YJBOKZPZSA-N	-1	3	332.400	1.763	10	30		EDEEHM
CCc1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)CC2	ZINC000157597077	442596359	/nfs/dbraw/zinc/59/63/59/442596359.db2.gz	XYITWLKUTXNEBR-LBPRGKRZSA-N	-1	3	349.391	1.145	10	30		EDEEHM
Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2[O-])cc1[N+](=O)[O-]	ZINC000004962423	210341026	/nfs/dbraw/zinc/34/10/26/210341026.db2.gz	LXNMDLIWFLFDRK-OQLLNIDSSA-N	-1	3	335.341	1.921	10	30		EDEEHM
CC(C)(C)NC(=O)CSc1nnc(NN=Cc2ccccc2O)[n-]1	ZINC000005901158	518736411	/nfs/dbraw/zinc/73/64/11/518736411.db2.gz	MKSJKQDRTAACCJ-LZYBPNLTSA-N	-1	3	348.432	1.963	10	30		EDEEHM
CN(C)c1nc([C@@H]2CCN(c3ncc(C#N)cc3F)C2)cc(=O)[n-]1	ZINC000864312787	596830949	/nfs/dbraw/zinc/83/09/49/596830949.db2.gz	LMKCOCCFRRBFDL-LLVKDONJSA-N	-1	3	328.351	1.648	10	30		EDEEHM
N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21	ZINC000125952324	303175251	/nfs/dbraw/zinc/17/52/51/303175251.db2.gz	YDRNTEWFAZHXEV-LLVKDONJSA-N	-1	3	337.792	1.617	10	30		EDEEHM
N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21	ZINC000125951862	303181272	/nfs/dbraw/zinc/18/12/72/303181272.db2.gz	KKRXIIPCQYMYRY-LLVKDONJSA-N	-1	3	337.792	1.617	10	30		EDEEHM
CCN1CCC[C@@H]([N-]S(=O)(=O)c2ccc(Cl)cc2C#N)C1	ZINC000156689502	442509440	/nfs/dbraw/zinc/50/94/40/442509440.db2.gz	CAUMIOZRGXATQD-CYBMUJFWSA-N	-1	3	327.837	1.974	10	30		EDEEHM
CN(C)c1nc([C@H]2CCN(C(=O)c3ccc(C#N)n3C)C2)cc(=O)[n-]1	ZINC000864834869	596377461	/nfs/dbraw/zinc/37/74/61/596377461.db2.gz	CWUCGJHVTNSZCQ-NSHDSACASA-N	-1	3	340.387	1.088	10	30		EDEEHM
O=C([C@@H]1CSC(c2cccc(O)c2O)=N1)N([O-])CCc1c[nH]cn1	ZINC000014421808	441184428	/nfs/dbraw/zinc/18/44/28/441184428.db2.gz	GBKVAPJMXMGXJK-NSHDSACASA-N	-1	3	348.384	1.143	10	30	in-vitro	EDEEHM
O=C([C@@H]1CSC(c2cccc(O)c2O)=N1)N([O-])CCc1cnc[nH]1	ZINC000014421808	441184429	/nfs/dbraw/zinc/18/44/29/441184429.db2.gz	GBKVAPJMXMGXJK-NSHDSACASA-N	-1	3	348.384	1.143	10	30	in-vitro	EDEEHM
N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@H]1CCCn2ncnc21	ZINC000125953340	442064051	/nfs/dbraw/zinc/06/40/51/442064051.db2.gz	QUAZNPAGVSLQEH-NSHDSACASA-N	-1	3	337.792	1.617	10	30		EDEEHM
C=CCN(C)C(=O)c1c(C)oc2[n-]c(=O)n(-c3ccccc3)c(=O)c21	ZINC000157394315	442578558	/nfs/dbraw/zinc/57/85/58/442578558.db2.gz	JRLCUFFFOFUUSS-UHFFFAOYSA-N	-1	3	339.351	1.838	10	30		EDEEHM
COc1ccc(S(=O)(=O)NN=Cc2ccccc2[O-])cc1OC	ZINC000254816944	443077224	/nfs/dbraw/zinc/07/72/24/443077224.db2.gz	NGEGGJKSGKTBNU-UHFFFAOYSA-N	-1	3	336.369	1.722	10	30		EDEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl	ZINC000160805008	441923146	/nfs/dbraw/zinc/92/31/46/441923146.db2.gz	DKZTWRAWUXTFGJ-MRVPVSSYSA-N	-1	3	336.822	1.324	10	30		EDEEHM
C[C@H]1C[C@H]1[N-]S(=O)(=O)c1c(Cl)cc(C#CCN)cc1Cl	ZINC000052300132	214125579	/nfs/dbraw/zinc/12/55/79/214125579.db2.gz	OCALNJGOUSZKER-QPUJVOFHSA-N	-1	3	333.240	1.990	10	30		EDEEHM
C[C@H](C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)N1CCOCC1	ZINC000156411662	442477367	/nfs/dbraw/zinc/47/73/67/442477367.db2.gz	HCDOYISRPABIIP-LLVKDONJSA-N	-1	3	343.836	1.211	10	30		EDEEHM
C[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)N1CCOCC1	ZINC000156411539	442477984	/nfs/dbraw/zinc/47/79/84/442477984.db2.gz	HCDOYISRPABIIP-NSHDSACASA-N	-1	3	343.836	1.211	10	30		EDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCn3ncnc32)c(Cl)c1	ZINC000180112986	442543659	/nfs/dbraw/zinc/54/36/59/442543659.db2.gz	LLHFDLSEGGBPJV-LLVKDONJSA-N	-1	3	337.792	1.617	10	30		EDEEHM
CCc1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)CC2	ZINC000157596957	442595939	/nfs/dbraw/zinc/59/59/39/442595939.db2.gz	XYITWLKUTXNEBR-GFCCVEGCSA-N	-1	3	349.391	1.145	10	30		EDEEHM
CCCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000169267880	528423399	/nfs/dbraw/zinc/42/33/99/528423399.db2.gz	CXQHNNBILWVZEH-SECBINFHSA-N	-1	3	329.809	1.405	10	30		EDEEHM
CCN1CCC[C@H]([N-]S(=O)(=O)c2ccc(Cl)cc2C#N)C1	ZINC000156689352	442509657	/nfs/dbraw/zinc/50/96/57/442509657.db2.gz	CAUMIOZRGXATQD-ZDUSSCGKSA-N	-1	3	327.837	1.974	10	30		EDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCC[C@H]2CO)c1	ZINC000160723324	225460927	/nfs/dbraw/zinc/46/09/27/225460927.db2.gz	NWSLMJHMZCIKFK-NEPJUHHUSA-N	-1	3	328.821	1.899	10	30		EDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H]2CCCn3ncnc32)c1	ZINC000185103683	443137865	/nfs/dbraw/zinc/13/78/65/443137865.db2.gz	KZHVIUNZJFPVDN-NSHDSACASA-N	-1	3	337.792	1.617	10	30		EDEEHM
N#Cc1ccc2cc([O-])c(-c3ccc(N4CCNCC4)nn3)cc2n1	ZINC000584630401	448586028	/nfs/dbraw/zinc/58/60/28/448586028.db2.gz	ZSZUXEAVYDRBAV-UHFFFAOYSA-N	-1	3	332.367	1.679	10	30		EDEEHM
Cc1nc(/C=N/[O-])cc(C(=O)NCc2ccc3c(c2)NCCO3)n1	ZINC000584644403	448588612	/nfs/dbraw/zinc/58/86/12/448588612.db2.gz	NEDKUPZGXBTKQK-DJKKODMXSA-N	-1	3	327.344	1.327	10	30		EDEEHM
Cc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1cccc(C)c1C#N	ZINC000125862484	442056201	/nfs/dbraw/zinc/05/62/01/442056201.db2.gz	IMTQISADHDYXBD-CYBMUJFWSA-N	-1	3	331.401	1.580	10	30		EDEEHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)OC)sc1Br	ZINC000070254829	202321171	/nfs/dbraw/zinc/32/11/71/202321171.db2.gz	MWQLDGCKZZTTOW-UHFFFAOYSA-N	-1	3	340.220	1.762	10	30		EDEEHM
C=CCC[C@@H](CN1CCC(C(=O)[O-])CC1)Oc1cc(OC)ncn1	ZINC000072419815	216209084	/nfs/dbraw/zinc/20/90/84/216209084.db2.gz	OFSOKVUMOQBRIS-AWEZNQCLSA-N	-1	3	335.404	1.995	10	30		EDEEHM
Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1cccc(C)c1C#N	ZINC000125862754	442056133	/nfs/dbraw/zinc/05/61/33/442056133.db2.gz	IMTQISADHDYXBD-ZDUSSCGKSA-N	-1	3	331.401	1.580	10	30		EDEEHM
CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000005839529	201057442	/nfs/dbraw/zinc/05/74/42/201057442.db2.gz	AVCPRTNVVRPELB-YRUZYCQGSA-N	-1	3	328.320	1.951	10	30	endogenous,in-man	EDEEHM
COCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1ccccc1C#N	ZINC000126602414	205064444	/nfs/dbraw/zinc/06/44/44/205064444.db2.gz	OAAXZYGIQGGTPH-GFCCVEGCSA-N	-1	3	347.400	1.110	10	30		EDEEHM
CCOC(=O)C(=N[N-]c1sc2c(c1C(N)=O)CCCC2)C(C)=O	ZINC000039931769	520397155	/nfs/dbraw/zinc/39/71/55/520397155.db2.gz	SRWAQYRPRSTOAE-SFQUDFHCSA-N	-1	3	337.401	1.646	10	30		EDEEHM
CNC(=O)[C@H]1CC(=O)[N-]/C(=N\N=C(\C)c2ccc(Cl)cc2)S1	ZINC000033248653	202252851	/nfs/dbraw/zinc/25/28/51/202252851.db2.gz	NATQPVDQBRWTCA-JSKDENIMSA-N	-1	3	338.820	1.788	10	30		EDEEHM
N#CC1([N-]S(=O)(=O)c2cncc(Br)c2)CCCC1	ZINC000044243160	440826538	/nfs/dbraw/zinc/82/65/38/440826538.db2.gz	ZSZMGGSECRWNLC-UHFFFAOYSA-N	-1	3	330.207	1.959	10	30		EDEEHM
CS[C@@H](C)CC[N-]S(=O)(=O)c1ccc(C#CCO)cc1F	ZINC000162154160	206095993	/nfs/dbraw/zinc/09/59/93/206095993.db2.gz	PETHHFFBBJSKLD-NSHDSACASA-N	-1	3	331.434	1.589	10	30		EDEEHM
COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc1cc(C)cc([O-])c1C2=O	ZINC000006069877	440979416	/nfs/dbraw/zinc/97/94/16/440979416.db2.gz	JCMPRFCVZKOFIT-QGZVFWFLSA-N	-1	3	330.292	1.227	10	30	in-vitro	EDEEHM
O=S(=O)([N-]C1CCSCC1)c1ccc(C#CCO)cc1F	ZINC000162156086	206102541	/nfs/dbraw/zinc/10/25/41/206102541.db2.gz	LHPNRUDZAHIPJF-UHFFFAOYSA-N	-1	3	329.418	1.343	10	30		EDEEHM
NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)N[O-]	ZINC000013475065	441159411	/nfs/dbraw/zinc/15/94/11/441159411.db2.gz	BLQUOYXCNRHVJW-AWEZNQCLSA-N	-1	3	335.404	1.045	10	30		EDEEHM
N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21	ZINC000125953106	442064441	/nfs/dbraw/zinc/06/44/41/442064441.db2.gz	QUAZNPAGVSLQEH-LLVKDONJSA-N	-1	3	337.792	1.617	10	30		EDEEHM
COc1ccc(-c2nc(N3CCN(C)CC3)[n-]c(=O)c2C#N)cc1	ZINC000000427939	539334654	/nfs/dbraw/zinc/33/46/54/539334654.db2.gz	ZIIMGDVZESGFKC-UHFFFAOYSA-N	-1	3	325.372	1.481	10	30		EDEEHM
N#C[C@@H]1CC=C(c2cccc(S(N)(=O)=O)c2-c2nnn[n-]2)CC1	ZINC000584596840	448582348	/nfs/dbraw/zinc/58/23/48/448582348.db2.gz	NHHDXOPPKKPUND-SECBINFHSA-N	-1	3	330.373	1.221	10	30		EDEEHM
N/C(CCC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)=N/O	ZINC000054136609	214217549	/nfs/dbraw/zinc/21/75/49/214217549.db2.gz	JNHHKGDEUKYUIB-UHFFFAOYSA-N	-1	3	326.205	1.798	10	30		EDEEHM
CCn1cc(C(=O)[O-])c(=O)c2cc(C#N)c(N3CCNCC3)cc21	ZINC000028767202	441436944	/nfs/dbraw/zinc/43/69/44/441436944.db2.gz	FBAUFTZKDYXZSZ-UHFFFAOYSA-N	-1	3	326.356	1.001	10	30		EDEEHM
CCCNC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000169267955	528434976	/nfs/dbraw/zinc/43/49/76/528434976.db2.gz	CXQHNNBILWVZEH-VIFPVBQESA-N	-1	3	329.809	1.405	10	30		EDEEHM
C#CCCn1c(=O)[nH]c([O-])c(-c2cccc(Br)c2)c1=O	ZINC000164322381	526722500	/nfs/dbraw/zinc/72/25/00/526722500.db2.gz	HCIRVVFUEDGUEF-NSHDSACASA-N	-1	3	335.157	1.634	10	30		EDEEHM
C#CCCn1c([O-])c(-c2cccc(Br)c2)c(=O)[nH]c1=O	ZINC000164322381	526722505	/nfs/dbraw/zinc/72/25/05/526722505.db2.gz	HCIRVVFUEDGUEF-NSHDSACASA-N	-1	3	335.157	1.634	10	30		EDEEHM
N#C[C@H]1CC=C(c2cccc(S(N)(=O)=O)c2-c2nnn[n-]2)CC1	ZINC000584596841	448582391	/nfs/dbraw/zinc/58/23/91/448582391.db2.gz	NHHDXOPPKKPUND-VIFPVBQESA-N	-1	3	330.373	1.221	10	30		EDEEHM