smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cccnc1-n1cc(NS(=O)(=O)c2cn[nH]c2)cn1	ZINC000185585961	396330585	/nfs/dbraw/zinc/33/05/85/396330585.db2.gz	JLLGNBQVYHPBOL-UHFFFAOYSA-N	0	2	315.318	0.663	10	30		DCEELN
Cc1[nH]c(=O)sc1S(=O)(=O)N(CCC#N)CCC#N	ZINC000037926471	182937600	/nfs/dbraw/zinc/93/76/00/182937600.db2.gz	MYKLAGCMIWUPEH-UHFFFAOYSA-N	0	2	300.365	0.563	10	30		DCEELN
C#CCNC(=O)[C@@H](C)[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000105863391	415634907	/nfs/dbraw/zinc/63/49/07/415634907.db2.gz	MZHOSBGJWXWKLJ-OAHLLOKOSA-N	0	2	317.437	0.417	10	30		DCEELN
COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C#N)cn2)cc1	ZINC000437397737	416583750	/nfs/dbraw/zinc/58/37/50/416583750.db2.gz	PRGPXXRHUGVTJN-UHFFFAOYSA-N	0	2	317.326	1.541	10	30		DCEELN
C#CCC(CC#C)C(=O)Nc1nnc(NS(C)(=O)=O)s1	ZINC000277298445	526675871	/nfs/dbraw/zinc/67/58/71/526675871.db2.gz	DKBZONOAAQPEMW-UHFFFAOYSA-N	0	2	312.376	0.511	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N2CC(=O)N(C)[C@@H](C)C2)cc1C#N	ZINC000407972712	397342709	/nfs/dbraw/zinc/34/27/09/397342709.db2.gz	VLCZZPWSVBKQTQ-QMMMGPOBSA-N	0	2	320.374	0.683	10	30		DCEELN
C#CCNC(=O)[C@H](C)[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000105863389	415633965	/nfs/dbraw/zinc/63/39/65/415633965.db2.gz	MZHOSBGJWXWKLJ-HNNXBMFYSA-N	0	2	317.437	0.417	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N[C@@H]2C(=O)NCC[C@@H]2C)cc1C#N	ZINC000443036387	271694147	/nfs/dbraw/zinc/69/41/47/271694147.db2.gz	LTMKZYXTIVVWLL-XVKPBYJWSA-N	0	2	320.374	0.635	10	30		DCEELN
CCN1CC[C@H](NC(=O)c2cc(C#N)c(SC)[nH]c2=O)C1=O	ZINC000619825081	397197391	/nfs/dbraw/zinc/19/73/91/397197391.db2.gz	GNVHTOYARQRNAA-JTQLQIEISA-N	0	2	320.374	0.731	10	30		DCEELN
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1	ZINC000614518889	397462868	/nfs/dbraw/zinc/46/28/68/397462868.db2.gz	OROZCMJPXQARCN-NEPJUHHUSA-N	0	2	321.381	0.687	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N[C@@H]2CCCN(C)C2=O)cc1C#N	ZINC000359602310	271129426	/nfs/dbraw/zinc/12/94/26/271129426.db2.gz	RZARCZUXKGZRLT-SNVBAGLBSA-N	0	2	320.374	0.731	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N2CC(O)(C3CC3)C2)cc1C#N	ZINC000357067261	416029324	/nfs/dbraw/zinc/02/93/24/416029324.db2.gz	JGPJQHASAGQIGD-UHFFFAOYSA-N	0	2	305.359	0.978	10	30		DCEELN
O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CSCN1C(=O)C1CCC1	ZINC000330042503	336108754	/nfs/dbraw/zinc/10/87/54/336108754.db2.gz	GUQDBYJHDADXQI-QMMMGPOBSA-N	0	2	311.367	0.668	10	30		DCEELN
C[C@@H](O)C(=O)N1CCN(C(=O)Nc2cn(C)nc2C2CC2)CC1	ZINC000329605671	416179437	/nfs/dbraw/zinc/17/94/37/416179437.db2.gz	HQJNTCWRCHNKOY-SNVBAGLBSA-N	0	2	321.381	0.368	10	30		DCEELN
C=C(C)CS(=O)(=O)NCC1(O)C2C3CC4C5CC(C2C35)C41	ZINC000435441036	416522383	/nfs/dbraw/zinc/52/23/83/416522383.db2.gz	CJPICQGIHGHHAL-FQWQSPRDSA-N	0	2	309.431	0.991	10	30		DCEELN
CC(C)(C)n1cnc(=NC(=O)N=c2ccn(CCC#N)[nH]2)[nH]1	ZINC000527309761	335646773	/nfs/dbraw/zinc/64/67/73/335646773.db2.gz	SWULUYFQUMJDFR-UHFFFAOYSA-N	0	2	302.342	0.631	10	30		DCEELN
C=CCOC[C@H](NS(=O)(=O)Cc1cc(C)on1)C(=O)OC	ZINC000341068635	416201968	/nfs/dbraw/zinc/20/19/68/416201968.db2.gz	VESDHCFYBVJEMG-NSHDSACASA-N	0	2	318.351	0.147	10	30		DCEELN
C=CCN(CC(F)(F)F)C(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000730534011	664789543	/nfs/dbraw/zinc/78/95/43/664789543.db2.gz	SBVFAYYSQILFFU-UHFFFAOYSA-N	0	2	315.255	0.648	10	30		DCEELN
C=CC[C@H](CO)NS(=O)(=O)c1cc(C(=O)OCC)n(C)c1	ZINC000273724095	211006082	/nfs/dbraw/zinc/00/60/82/211006082.db2.gz	HBOULAVLZPFMOB-SNVBAGLBSA-N	0	2	316.379	0.417	10	30		DCEELN
CCN(C)C(=O)CNC(=O)c1cc(C#N)c(SC)[nH]c1=O	ZINC000360980554	416418070	/nfs/dbraw/zinc/41/80/70/416418070.db2.gz	YGNKBMJXWUYUJF-UHFFFAOYSA-N	0	2	308.363	0.589	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@H]3OCC[N@H+](C)[C@H]3C2)c1=O	ZINC000329054684	396837617	/nfs/dbraw/zinc/83/76/17/396837617.db2.gz	XLBWJRCYPAUERL-QWHCGFSZSA-N	0	2	306.366	0.336	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@H]3OCC[N@@H+](C)[C@H]3C2)c1=O	ZINC000329054684	396837622	/nfs/dbraw/zinc/83/76/22/396837622.db2.gz	XLBWJRCYPAUERL-QWHCGFSZSA-N	0	2	306.366	0.336	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N[C@H]2CCCN(C)C2=O)cc1C#N	ZINC000359602308	271130047	/nfs/dbraw/zinc/13/00/47/271130047.db2.gz	RZARCZUXKGZRLT-JTQLQIEISA-N	0	2	320.374	0.731	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@@H]3OCC[N@H+](C)[C@H]3C2)c1=O	ZINC000329054704	396837768	/nfs/dbraw/zinc/83/77/68/396837768.db2.gz	XLBWJRCYPAUERL-STQMWFEESA-N	0	2	306.366	0.336	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@@H]3OCC[N@@H+](C)[C@H]3C2)c1=O	ZINC000329054704	396837774	/nfs/dbraw/zinc/83/77/74/396837774.db2.gz	XLBWJRCYPAUERL-STQMWFEESA-N	0	2	306.366	0.336	10	30		DCEELN
C=CCCn1cc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)nn1	ZINC000572883626	417462568	/nfs/dbraw/zinc/46/25/68/417462568.db2.gz	PLSKVBDKOVTXPG-UHFFFAOYSA-N	0	2	317.353	0.698	10	30		DCEELN
N#Cc1ccc(CNC(=O)C[C@H]2SC(=N)NC2=O)c(F)c1	ZINC000742640266	667795752	/nfs/dbraw/zinc/79/57/52/667795752.db2.gz	ODLOCHNYYSXNHR-SNVBAGLBSA-N	0	2	306.322	0.870	10	30		DCEELN
N#Cc1ccc(NS(=O)(=O)c2cccc(C(N)=O)c2)nc1	ZINC000174002378	237169279	/nfs/dbraw/zinc/16/92/79/237169279.db2.gz	JRPVSWJNBGGDJL-UHFFFAOYSA-N	0	2	302.315	0.853	10	30		DCEELN
C[N@@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4[nH]c[nH+]c4C3)C[C@@H]21	ZINC000329540078	416176136	/nfs/dbraw/zinc/17/61/36/416176136.db2.gz	CTDIEWQKWAYFOT-BYCMXARLSA-N	0	2	319.409	0.586	10	30		DCEELN
C[N@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4[nH]c[nH+]c4C3)C[C@@H]21	ZINC000329540078	416176140	/nfs/dbraw/zinc/17/61/40/416176140.db2.gz	CTDIEWQKWAYFOT-BYCMXARLSA-N	0	2	319.409	0.586	10	30		DCEELN
C=CCNC(=O)[C@H](C)[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000105863279	415638055	/nfs/dbraw/zinc/63/80/55/415638055.db2.gz	KFYZVENLQYSQFX-HNNXBMFYSA-N	0	2	319.453	0.970	10	30		DCEELN
C[C@H](Cn1cncn1)NC(=O)N1CC[C@@H](N2CCOCC2)[C@H]1C	ZINC000329603810	416179424	/nfs/dbraw/zinc/17/94/24/416179424.db2.gz	LMZNEEQZOLTBDX-MGPQQGTHSA-N	0	2	322.413	0.376	10	30		DCEELN
C[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)C(=O)N1CCCCC1	ZINC000329244762	416157446	/nfs/dbraw/zinc/15/74/46/416157446.db2.gz	QBJVUAFDKXSKDV-MRVPVSSYSA-N	0	2	313.383	0.960	10	30		DCEELN
COc1cc(C=NNC2N=NC(=S)N2N)ccc1OCCO	ZINC000263632571	416338490	/nfs/dbraw/zinc/33/84/90/416338490.db2.gz	ULISZMWLOCXWMG-UHFFFAOYSA-N	0	2	324.366	0.106	10	30		DCEELN
N#Cc1nc(NC(=O)c2cccc(-n3cncn3)c2)[nH]c1C#N	ZINC000115709214	395840708	/nfs/dbraw/zinc/84/07/08/395840708.db2.gz	LWTJBTCRWAAYTN-UHFFFAOYSA-N	0	2	304.273	0.986	10	30		DCEELN
C#CC[C@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(=O)[nH]1	ZINC000287357908	415660300	/nfs/dbraw/zinc/66/03/00/415660300.db2.gz	NOZFNCDMYOTMCH-GFCCVEGCSA-N	0	2	316.386	0.941	10	30		DCEELN
C=CCNC(=O)CNC(=O)c1c[nH]c2nc(C)ccc2c1=O	ZINC000181925165	396244076	/nfs/dbraw/zinc/24/40/76/396244076.db2.gz	WLVPQCHJNJVHSO-UHFFFAOYSA-N	0	2	300.318	0.676	10	30		DCEELN
C=CCOCCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000618521171	396988801	/nfs/dbraw/zinc/98/88/01/396988801.db2.gz	PNLJBQOOYMZBNF-UHFFFAOYSA-N	0	2	304.306	0.759	10	30		DCEELN
CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1	ZINC000330040310	336108482	/nfs/dbraw/zinc/10/84/82/336108482.db2.gz	CJGGZLZIQYUOHW-JGVFFNPUSA-N	0	2	313.383	0.914	10	30		DCEELN
C=CCCCN(C)S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000176720284	527193762	/nfs/dbraw/zinc/19/37/62/527193762.db2.gz	LKTXRBMAPLDCPQ-UHFFFAOYSA-N	0	2	324.362	0.198	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@H]([NH+]3CCOCC3)C2)c1=O	ZINC000329654941	546053089	/nfs/dbraw/zinc/05/30/89/546053089.db2.gz	LXEOWTBHWXEMNI-LBPRGKRZSA-N	0	2	306.366	0.337	10	30		DCEELN
CCN1CC[C@@H](NC(=O)c2cc(C#N)c(SC)[nH]c2=O)C1=O	ZINC000619825082	397197418	/nfs/dbraw/zinc/19/74/18/397197418.db2.gz	GNVHTOYARQRNAA-SNVBAGLBSA-N	0	2	320.374	0.731	10	30		DCEELN
COCCc1cc(NS(=O)(=O)c2ccc(C#N)nc2)n(C)n1	ZINC000129640391	158290763	/nfs/dbraw/zinc/29/07/63/158290763.db2.gz	CXDJVFGXYXQXDP-UHFFFAOYSA-N	0	2	321.362	0.676	10	30		DCEELN
C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N[C@@H]1CCO[C@H]1C1CC1	ZINC000329617978	416180131	/nfs/dbraw/zinc/18/01/31/416180131.db2.gz	GBBCBMVXSOSNLH-GMNPVEAJSA-N	0	2	302.396	0.491	10	30		DCEELN
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1n[nH]c(-c2ccccc2)n1	ZINC000350183292	416265765	/nfs/dbraw/zinc/26/57/65/416265765.db2.gz	GBFAUHBVBCEUDM-SNVBAGLBSA-N	0	2	320.374	0.936	10	30		DCEELN
COCCOC1CN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1	ZINC000359482615	416347913	/nfs/dbraw/zinc/34/79/13/416347913.db2.gz	NXEMGIKRJHNMJQ-UHFFFAOYSA-N	0	2	323.374	0.868	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N[C@@H]2C(=O)NCC[C@H]2C)cc1C#N	ZINC000443036384	416726911	/nfs/dbraw/zinc/72/69/11/416726911.db2.gz	LTMKZYXTIVVWLL-XCBNKYQSSA-N	0	2	320.374	0.635	10	30		DCEELN
C=CCNC(=O)CS(=O)(=O)c1n[nH]c(-c2ccccc2)n1	ZINC000429887429	338091499	/nfs/dbraw/zinc/09/14/99/338091499.db2.gz	PTAMEVYKXHQUML-UHFFFAOYSA-N	0	2	306.347	0.548	10	30		DCEELN
CNC(=O)C(C)(C)CNC(=O)c1cc(C#N)c(SC)[nH]c1=O	ZINC000448419860	417078167	/nfs/dbraw/zinc/07/81/67/417078167.db2.gz	ZBDLWSVVZCCHHJ-UHFFFAOYSA-N	0	2	322.390	0.883	10	30		DCEELN
N#Cc1ccc(CNC(=O)C[C@@H]2SC(=N)NC2=O)c(F)c1	ZINC000742640265	667795849	/nfs/dbraw/zinc/79/58/49/667795849.db2.gz	ODLOCHNYYSXNHR-JTQLQIEISA-N	0	2	306.322	0.870	10	30		DCEELN
Cn1cc(C#N)cc1C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1	ZINC000408070262	160028236	/nfs/dbraw/zinc/02/82/36/160028236.db2.gz	IFZSIGSNCYCFPK-JTQLQIEISA-N	0	2	300.322	0.740	10	30		DCEELN
C[N@@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4[nH]c[nH+]c4C3)C[C@H]21	ZINC000329540079	416176612	/nfs/dbraw/zinc/17/66/12/416176612.db2.gz	CTDIEWQKWAYFOT-KCPJHIHWSA-N	0	2	319.409	0.586	10	30		DCEELN
C[N@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4[nH]c[nH+]c4C3)C[C@H]21	ZINC000329540079	416176616	/nfs/dbraw/zinc/17/66/16/416176616.db2.gz	CTDIEWQKWAYFOT-KCPJHIHWSA-N	0	2	319.409	0.586	10	30		DCEELN
C[C@H](O)C(=O)N1CCN(C(=O)Nc2cn(C)nc2C2CC2)CC1	ZINC000329605669	416180115	/nfs/dbraw/zinc/18/01/15/416180115.db2.gz	HQJNTCWRCHNKOY-JTQLQIEISA-N	0	2	321.381	0.368	10	30		DCEELN
CC(C)C[C@](C)(C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000730541574	664791284	/nfs/dbraw/zinc/79/12/84/664791284.db2.gz	NCVFNGCLQJDDIY-CQSZACIVSA-N	0	2	302.338	0.516	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@H]3OCC[N@H+](C)[C@@H]3C2)c1=O	ZINC000329054663	396837160	/nfs/dbraw/zinc/83/71/60/396837160.db2.gz	XLBWJRCYPAUERL-CHWSQXEVSA-N	0	2	306.366	0.336	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@H]3OCC[N@@H+](C)[C@@H]3C2)c1=O	ZINC000329054663	396837165	/nfs/dbraw/zinc/83/71/65/396837165.db2.gz	XLBWJRCYPAUERL-CHWSQXEVSA-N	0	2	306.366	0.336	10	30		DCEELN
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1	ZINC000614258714	397406724	/nfs/dbraw/zinc/40/67/24/397406724.db2.gz	ARCBMPFOCCHYDG-GFCCVEGCSA-N	0	2	321.381	0.687	10	30		DCEELN
O=C1NC(=O)C(=NNc2ccc([N+](=O)[O-])c(Cl)c2)C(=O)N1	ZINC000006320938	415132208	/nfs/dbraw/zinc/13/22/08/415132208.db2.gz	IRUJIJOLDAYPPD-UHFFFAOYSA-N	0	2	311.641	0.382	10	30		DCEELN
C=CCOC[C@@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(=O)OC	ZINC000355626825	526789772	/nfs/dbraw/zinc/78/97/72/526789772.db2.gz	KBKSVZFKQBAIEO-LLVKDONJSA-N	0	2	324.289	0.774	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N[C@H]2C(=O)NCC[C@H]2C)cc1C#N	ZINC000443036375	416726816	/nfs/dbraw/zinc/72/68/16/416726816.db2.gz	LTMKZYXTIVVWLL-GMSGAONNSA-N	0	2	320.374	0.635	10	30		DCEELN
Cc1ccccc1C(=O)NCC(=O)Nc1nc(C#N)c(C#N)[nH]1	ZINC000075555403	158061628	/nfs/dbraw/zinc/06/16/28/158061628.db2.gz	JPFRWFNFYMHJSB-UHFFFAOYSA-N	0	2	308.301	0.830	10	30		DCEELN
N#Cc1cncc(S(=O)(=O)NC(=O)[C@@H]2CCCOCC2)c1	ZINC000408483358	160117963	/nfs/dbraw/zinc/11/79/63/160117963.db2.gz	BWSYSLULUDFRQI-LLVKDONJSA-N	0	2	309.347	0.575	10	30		DCEELN
C=CCOC[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(=O)OC	ZINC000355626834	415866405	/nfs/dbraw/zinc/86/64/05/415866405.db2.gz	KBKSVZFKQBAIEO-NSHDSACASA-N	0	2	324.289	0.774	10	30		DCEELN
C#CC[C@@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(=O)[nH]1	ZINC000287357910	415660784	/nfs/dbraw/zinc/66/07/84/415660784.db2.gz	NOZFNCDMYOTMCH-LBPRGKRZSA-N	0	2	316.386	0.941	10	30		DCEELN
CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1	ZINC000330040311	336108529	/nfs/dbraw/zinc/10/85/29/336108529.db2.gz	CJGGZLZIQYUOHW-YUMQZZPRSA-N	0	2	313.383	0.914	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N2CC(=O)N(C)[C@H](C)C2)cc1C#N	ZINC000407972706	397342728	/nfs/dbraw/zinc/34/27/28/397342728.db2.gz	VLCZZPWSVBKQTQ-MRVPVSSYSA-N	0	2	320.374	0.683	10	30		DCEELN
CO[C@]1(CNC(=O)c2cc(C#N)c(SC)[nH]c2=O)CCOC1	ZINC000359783609	416358413	/nfs/dbraw/zinc/35/84/13/416358413.db2.gz	BSOQANGXVVJFRS-AWEZNQCLSA-N	0	2	323.374	0.916	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N2CCN(C)C(=O)C2)cc1C#N	ZINC000524976492	417125709	/nfs/dbraw/zinc/12/57/09/417125709.db2.gz	BIIJQQOBLLNIOI-UHFFFAOYSA-N	0	2	306.347	0.295	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@@H]3OCC[N@H+](C)[C@@H]3C2)c1=O	ZINC000329054673	396837515	/nfs/dbraw/zinc/83/75/15/396837515.db2.gz	XLBWJRCYPAUERL-OLZOCXBDSA-N	0	2	306.366	0.336	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@@H]3OCC[N@@H+](C)[C@@H]3C2)c1=O	ZINC000329054673	396837519	/nfs/dbraw/zinc/83/75/19/396837519.db2.gz	XLBWJRCYPAUERL-OLZOCXBDSA-N	0	2	306.366	0.336	10	30		DCEELN
CSc1[nH]c(=O)c(C(=O)N[C@H]2C(=O)NCC[C@@H]2C)cc1C#N	ZINC000443036381	416726591	/nfs/dbraw/zinc/72/65/91/416726591.db2.gz	LTMKZYXTIVVWLL-OIBJUYFYSA-N	0	2	320.374	0.635	10	30		DCEELN
C[C@H](NC(=O)CSc1n[nH]c(=O)[nH]1)C(=O)N1CCCCC1	ZINC000329244763	416157878	/nfs/dbraw/zinc/15/78/78/416157878.db2.gz	QBJVUAFDKXSKDV-QMMMGPOBSA-N	0	2	313.383	0.960	10	30		DCEELN
CO[C@@]1(CNC(=O)c2cc(C#N)c(SC)[nH]c2=O)CCOC1	ZINC000359783614	416358226	/nfs/dbraw/zinc/35/82/26/416358226.db2.gz	BSOQANGXVVJFRS-CQSZACIVSA-N	0	2	323.374	0.916	10	30		DCEELN
CCN1CCN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)CC1=O	ZINC000542660009	287943454	/nfs/dbraw/zinc/94/34/54/287943454.db2.gz	BTZFNGNREUTDEZ-UHFFFAOYSA-N	0	2	320.374	0.685	10	30		DCEELN
O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CSCN1C(=O)C1CCC1	ZINC000330042502	336108795	/nfs/dbraw/zinc/10/87/95/336108795.db2.gz	GUQDBYJHDADXQI-MRVPVSSYSA-N	0	2	311.367	0.668	10	30		DCEELN
C=CC[C@H](CO)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1	ZINC000273615419	395933613	/nfs/dbraw/zinc/93/36/13/395933613.db2.gz	XBGFUPDWLAWXDM-MRVPVSSYSA-N	0	2	304.306	0.411	10	30		DCEELN
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1	ZINC000614258720	397407119	/nfs/dbraw/zinc/40/71/19/397407119.db2.gz	ARCBMPFOCCHYDG-LBPRGKRZSA-N	0	2	321.381	0.687	10	30		DCEELN
C=CCNC(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000105863048	415637216	/nfs/dbraw/zinc/63/72/16/415637216.db2.gz	HUYYNFIXZNKCML-UHFFFAOYSA-N	0	2	305.426	0.582	10	30		DCEELN
Cn1cc(C#N)cc1C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1	ZINC000408070263	160028093	/nfs/dbraw/zinc/02/80/93/160028093.db2.gz	IFZSIGSNCYCFPK-SNVBAGLBSA-N	0	2	300.322	0.740	10	30		DCEELN
C[C@@H]1C[C@H](NC(=O)N2CCS(=O)(=O)[C@H](C)C2)CC[N@@H+]1C	ZINC000329602659	416180748	/nfs/dbraw/zinc/18/07/48/416180748.db2.gz	FWVFDFKFGVYXJE-IJLUTSLNSA-N	0	2	303.428	0.502	10	30		DCEELN
C=CC[N@@H+](CC(=O)NCC(=O)[O-])Cc1cccc([N+](=O)[O-])c1	ZINC000262236908	527581404	/nfs/dbraw/zinc/58/14/04/527581404.db2.gz	OEOCSHYIYCFDCU-UHFFFAOYSA-N	0	2	307.306	0.784	10	30		DCEELN
C=CC[N@H+](CC(=O)NCC(=O)[O-])Cc1cccc([N+](=O)[O-])c1	ZINC000262236908	527581410	/nfs/dbraw/zinc/58/14/10/527581410.db2.gz	OEOCSHYIYCFDCU-UHFFFAOYSA-N	0	2	307.306	0.784	10	30		DCEELN
C=CCNC(=O)[C@H](C)S(=O)(=O)c1n[nH]c(-c2ccccc2)n1	ZINC000350183291	416265996	/nfs/dbraw/zinc/26/59/96/416265996.db2.gz	GBFAUHBVBCEUDM-JTQLQIEISA-N	0	2	320.374	0.936	10	30		DCEELN
C=CC[C@@H](CO)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1	ZINC000273615422	395933846	/nfs/dbraw/zinc/93/38/46/395933846.db2.gz	XBGFUPDWLAWXDM-QMMMGPOBSA-N	0	2	304.306	0.411	10	30		DCEELN
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1	ZINC000614518891	397463024	/nfs/dbraw/zinc/46/30/24/397463024.db2.gz	OROZCMJPXQARCN-RYUDHWBXSA-N	0	2	321.381	0.687	10	30		DCEELN
C=C[C@@H]1OCC[C@H]1CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000566119702	417042673	/nfs/dbraw/zinc/04/26/73/417042673.db2.gz	WASJDKXTDXMGKK-KWQFWETISA-N	0	2	316.317	0.757	10	30		DCEELN
C=CCNC(=O)[C@@H](C)[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000105863281	415637762	/nfs/dbraw/zinc/63/77/62/415637762.db2.gz	KFYZVENLQYSQFX-OAHLLOKOSA-N	0	2	319.453	0.970	10	30		DCEELN
N#Cc1cncc(S(=O)(=O)NC(=O)[C@@H]2[C@H]3CCCO[C@H]32)c1	ZINC000408489301	160119106	/nfs/dbraw/zinc/11/91/06/160119106.db2.gz	RISGDLABLWOHOW-IJLUTSLNSA-N	0	2	307.331	0.183	10	30		DCEELN
C=CC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)OCC)n(C)c1	ZINC000273724093	211007625	/nfs/dbraw/zinc/00/76/25/211007625.db2.gz	HBOULAVLZPFMOB-JTQLQIEISA-N	0	2	316.379	0.417	10	30		DCEELN
C=CCOC[C@@H](NS(=O)(=O)Cc1cc(C)on1)C(=O)OC	ZINC000341068629	416203261	/nfs/dbraw/zinc/20/32/61/416203261.db2.gz	VESDHCFYBVJEMG-LLVKDONJSA-N	0	2	318.351	0.147	10	30		DCEELN
C[C@@H](Cn1cncn1)NC(=O)N1CC[C@@H](N2CCOCC2)[C@H]1C	ZINC000329603809	416180815	/nfs/dbraw/zinc/18/08/15/416180815.db2.gz	LMZNEEQZOLTBDX-BFHYXJOUSA-N	0	2	322.413	0.376	10	30		DCEELN
CC(C)C[C@@](C)(C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000730541572	664791419	/nfs/dbraw/zinc/79/14/19/664791419.db2.gz	NCVFNGCLQJDDIY-AWEZNQCLSA-N	0	2	302.338	0.516	10	30		DCEELN
N#Cc1cncc(S(=O)(=O)NC(=O)[C@H]2CCCOCC2)c1	ZINC000408483361	160117887	/nfs/dbraw/zinc/11/78/87/160117887.db2.gz	BWSYSLULUDFRQI-NSHDSACASA-N	0	2	309.347	0.575	10	30		DCEELN
Cc1cc(C(=O)NC2(C#N)CCCC2)[nH]c2nc(=O)[nH]c(=O)c1-2	ZINC000174637419	301129218	/nfs/dbraw/zinc/12/92/18/301129218.db2.gz	PWQOGAFJNRAWAV-UHFFFAOYSA-N	0	2	313.317	0.898	10	30		DCEELN
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1	ZINC000614518892	397462975	/nfs/dbraw/zinc/46/29/75/397462975.db2.gz	OROZCMJPXQARCN-VXGBXAGGSA-N	0	2	321.381	0.687	10	30		DCEELN
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1	ZINC000614518890	397463080	/nfs/dbraw/zinc/46/30/80/397463080.db2.gz	OROZCMJPXQARCN-NWDGAFQWSA-N	0	2	321.381	0.687	10	30		DCEELN
N#Cc1cncc(S(=O)(=O)NC(=O)[C@@H]2[C@@H]3CCCO[C@H]23)c1	ZINC000408489303	160119035	/nfs/dbraw/zinc/11/90/35/160119035.db2.gz	RISGDLABLWOHOW-TUAOUCFPSA-N	0	2	307.331	0.183	10	30		DCEELN
CN(C)c1ncc(NS(=O)(=O)c2ccc(C#N)nc2)cn1	ZINC000133905595	287013699	/nfs/dbraw/zinc/01/36/99/287013699.db2.gz	OONGBBCKPJWKJD-UHFFFAOYSA-N	0	2	304.335	0.610	10	30		DCEELN
O=C1NC(=O)C(C=c2ccc(=C3C=CC(F)=CC3=O)o2)S1	ZINC000575346314	417530388	/nfs/dbraw/zinc/53/03/88/417530388.db2.gz	ZZFUDCDEVJEFBO-UHFFFAOYSA-N	0	2	305.286	0.707	10	30		DCEELN
Cn1cccc(N=C([O-])N2CC[C@@H]([NH+]3CCOCC3)C2)c1=O	ZINC000329654940	302959755	/nfs/dbraw/zinc/95/97/55/302959755.db2.gz	LXEOWTBHWXEMNI-GFCCVEGCSA-N	0	2	306.366	0.337	10	30		DCEELN