smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828314	959197790	/nfs/dbraw/zinc/19/77/90/959197790.db2.gz	WWMMDZBCVZSHKW-SECBINFHSA-N	-1	0	350.165	1.343	10	30		FDEERM
Cc1nn(CC(=O)[O-])c2c1[C@@H](c1ccc(C#CC(C)(C)O)s1)CC(=O)N2	ZINC000065494572	522827359	/nfs/dbraw/zinc/82/73/59/522827359.db2.gz	QJVWYLOUKJYXPA-GFCCVEGCSA-N	-1	0	373.434	1.934	10	30		FDEERM
N#Cc1ccc(CN2CC[C@H](NC(=O)N3CCC[C@@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263381627	537024668	/nfs/dbraw/zinc/02/46/68/537024668.db2.gz	PASKOIYDIBUGGY-CVEARBPZSA-N	-1	0	370.409	1.165	10	30		FDEERM
CCN1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1	ZINC000125641572	671750075	/nfs/dbraw/zinc/75/00/75/671750075.db2.gz	YKCZRACZFVRVEH-CQSZACIVSA-N	-1	0	355.847	1.891	10	30		FDEERM
C=CCC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000262991564	672857170	/nfs/dbraw/zinc/85/71/70/672857170.db2.gz	VGHZEJCXYLBOJA-GJZGRUSLSA-N	-1	0	366.439	1.375	10	30		FDEERM
Cc1[n-][nH]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000012575559	518621510	/nfs/dbraw/zinc/62/15/10/518621510.db2.gz	QYWYTDDFHCZIPR-UHFFFAOYSA-N	-1	0	363.443	1.525	10	30		FDEERM
Cn1cc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCCC2)cc1C(N)=O	ZINC000076762381	671428483	/nfs/dbraw/zinc/42/84/83/671428483.db2.gz	RMDFHGHTJBJHGB-QWHCGFSZSA-N	-1	0	353.444	1.986	10	30		FDEERM
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)O1	ZINC000122993648	671722134	/nfs/dbraw/zinc/72/21/34/671722134.db2.gz	GLXMIJOFOTZROK-GZMMTYOYSA-N	-1	0	362.329	1.949	10	30		FDEERM
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)O1	ZINC000122993448	671722142	/nfs/dbraw/zinc/72/21/42/671722142.db2.gz	GLXMIJOFOTZROK-LDYMZIIASA-N	-1	0	362.329	1.949	10	30		FDEERM
CCN1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1	ZINC000125641801	671749897	/nfs/dbraw/zinc/74/98/97/671749897.db2.gz	YKCZRACZFVRVEH-AWEZNQCLSA-N	-1	0	355.847	1.891	10	30		FDEERM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1=O	ZINC000013573742	204537276	/nfs/dbraw/zinc/53/72/76/204537276.db2.gz	DXEKLTPCHMAESO-RGEXLXHISA-N	-1	0	368.378	1.853	10	30		FDEERM
CCCCCCCCCC(=O)NCC[N@H+](CCOCC(=O)[O-])CC(=O)[O-]	ZINC000100051320	525210594	/nfs/dbraw/zinc/21/05/94/525210594.db2.gz	DZIRUQQVMIQYMV-UHFFFAOYSA-N	-1	0	374.478	1.731	10	30		FDEERM
C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3CN(C)CCO3)cc2[n-]c1=S	ZINC000194748848	537328150	/nfs/dbraw/zinc/32/81/50/537328150.db2.gz	ZRRIOQHHVIIENY-CYBMUJFWSA-N	-1	0	374.466	1.305	10	30		FDEERM
COc1ccc(Br)c2c1NC(=O)/C2=N\OCCCC(=O)[O-]	ZINC000042750261	205098538	/nfs/dbraw/zinc/09/85/38/205098538.db2.gz	NVSAHHUMWQIRJE-UHFFFAOYSA-N	-1	0	357.160	1.995	10	30		FDEERM
CSc1[n-]c(=O)c(C(=O)N[C@H]2CC[C@@H](C(=O)N3CCCC3)C2)cc1C#N	ZINC000333010794	259299010	/nfs/dbraw/zinc/29/90/10/259299010.db2.gz	BDMIUHWZMGEYPZ-YPMHNXCESA-N	-1	0	374.466	1.902	10	30		FDEERM
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCS)C(=O)[O-]	ZINC000013739934	518668044	/nfs/dbraw/zinc/66/80/44/518668044.db2.gz	ZAZHOWDUYZHMOK-HOCLYGCPSA-N	-1	0	366.483	1.649	10	30		FDEERM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=N)c3ncccn3)cc2)n1	ZINC000206203193	537430978	/nfs/dbraw/zinc/43/09/78/537430978.db2.gz	PCNLCQYVUZJDCX-UHFFFAOYSA-N	-1	0	369.410	1.413	10	30		FDEERM
C#CC[C@@H](NS(=O)(=O)c1cc(Br)sc1C)C(=O)[O-]	ZINC000161253418	959178427	/nfs/dbraw/zinc/17/84/27/959178427.db2.gz	XFGORUNXIQNDAE-SSDOTTSWSA-N	-1	0	352.231	1.574	10	30		FDEERM
CCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000126274011	173035177	/nfs/dbraw/zinc/03/51/77/173035177.db2.gz	FFIITSPTWLNZFG-GFCCVEGCSA-N	-1	0	367.381	1.804	10	30		FDEERM
C#CCN(CC(=O)[O-])C(=O)c1cccc(C)c1I	ZINC000235778121	949879745	/nfs/dbraw/zinc/87/97/45/949879745.db2.gz	PVSNZLWNTXJKCS-UHFFFAOYSA-N	-1	0	357.147	1.760	10	30		FDEERM
C[C@H](CN(C)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263361768	178902704	/nfs/dbraw/zinc/90/27/04/178902704.db2.gz	KNHPHVGFTKRWTB-IUODEOHRSA-N	-1	0	358.398	1.021	10	30		FDEERM
CCCNc1ncc(-c2cc(-c3cc(C(=O)[O-])n[nH]3)nc(N)c2C#N)cn1	ZINC000071747727	522123245	/nfs/dbraw/zinc/12/32/45/522123245.db2.gz	QQNAYSZRENYZRP-UHFFFAOYSA-N	-1	0	364.369	1.903	10	30		FDEERM
COc1cc(C)nc(NC(=O)N=S(=O)([O-])c2cccc3c2NCC3)n1	ZINC000089210015	524478141	/nfs/dbraw/zinc/47/81/41/524478141.db2.gz	JMRCDNHCBXTPEO-UHFFFAOYSA-N	-1	0	363.399	1.476	10	30		FDEERM
N#Cc1ccc(N2CCC[C@@H](NC(=O)N3CCC[C@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263168509	536986665	/nfs/dbraw/zinc/98/66/65/536986665.db2.gz	CVWWNKRLUOVZFP-GOEBONIOSA-N	-1	0	370.409	1.560	10	30		FDEERM
C#CC[C@H](COC)NS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000716818233	977858161	/nfs/dbraw/zinc/85/81/61/977858161.db2.gz	HTNYUKLFSAEAOK-SSDOTTSWSA-N	-1	0	366.189	1.057	10	30		FDEERM
Cn1cc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CCCCC2)cc1C(N)=O	ZINC000076762378	671428446	/nfs/dbraw/zinc/42/84/46/671428446.db2.gz	RMDFHGHTJBJHGB-OLZOCXBDSA-N	-1	0	353.444	1.986	10	30		FDEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828581	672013351	/nfs/dbraw/zinc/01/33/51/672013351.db2.gz	YJIZPABBENQPCB-SECBINFHSA-N	-1	0	352.181	1.896	10	30		FDEERM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc2c(=O)[nH][n-]c(=O)c12	ZINC000105571491	206240887	/nfs/dbraw/zinc/24/08/87/206240887.db2.gz	YHLJEUKQNRTOIJ-HMMYKYKNSA-N	-1	0	362.349	1.407	10	30		FDEERM
C=CC[C@H](NS(=O)(=O)c1ccc(Br)c(F)c1)C(=O)[O-]	ZINC000230029351	672415727	/nfs/dbraw/zinc/41/57/27/672415727.db2.gz	QGYARHWAIHKKFW-JTQLQIEISA-N	-1	0	352.181	1.896	10	30		FDEERM
C=CCOC[C@H](NC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1)C(=O)[O-]	ZINC000262993025	962085437	/nfs/dbraw/zinc/08/54/37/962085437.db2.gz	LNTKUSQHZXEMBU-OFQRWUPVSA-N	-1	0	364.373	1.117	10	30		FDEERM
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc(Br)cc1F	ZINC000161821379	949386694	/nfs/dbraw/zinc/38/66/94/949386694.db2.gz	PZJOTEIKUBNYRP-UHFFFAOYSA-N	-1	0	350.165	1.297	10	30		FDEERM
O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2O)cc1)N1CCOCC1	ZINC000100039911	209207058	/nfs/dbraw/zinc/20/70/58/209207058.db2.gz	QPMMWGCKRSVZIR-LDADJPATSA-N	-1	0	362.407	1.869	10	30		FDEERM
C=CCC[C@H](NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000263022156	536962192	/nfs/dbraw/zinc/96/21/92/536962192.db2.gz	YDAIJYARXLWQDM-JTQLQIEISA-N	-1	0	367.383	1.321	10	30		FDEERM
C#CC[C@@H](NS(=O)(=O)c1ccc(F)cc1Br)C(=O)[O-]	ZINC000161258293	959178762	/nfs/dbraw/zinc/17/87/62/959178762.db2.gz	YQEGAXORRZFNPZ-SECBINFHSA-N	-1	0	350.165	1.343	10	30		FDEERM
C#C[C@H](NS(=O)(=O)c1cc(C(=O)[O-])oc1Br)C(C)C	ZINC000305917494	963160561	/nfs/dbraw/zinc/16/05/61/963160561.db2.gz	HAUGNXHNKBQDPM-ZETCQYMHSA-N	-1	0	350.190	1.676	10	30		FDEERM
C[C@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)c1nnc2n1CCCC2	ZINC000121697391	524332838	/nfs/dbraw/zinc/33/28/38/524332838.db2.gz	CPCYPVVQSNSYRZ-VIFPVBQESA-N	-1	0	367.381	1.804	10	30		FDEERM
C#CC[C@H](NS(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828180	959197456	/nfs/dbraw/zinc/19/74/56/959197456.db2.gz	WWMMDZBCVZSHKW-VIFPVBQESA-N	-1	0	350.165	1.343	10	30		FDEERM
C#CC[C@@H](COC)NS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000716818235	977857743	/nfs/dbraw/zinc/85/77/43/977857743.db2.gz	HTNYUKLFSAEAOK-ZETCQYMHSA-N	-1	0	366.189	1.057	10	30		FDEERM
Cc1cc(C)nc(NC(=O)N=S(=O)([O-])Cc2ccccc2[N+](=O)[O-])n1	ZINC000039473072	524576293	/nfs/dbraw/zinc/57/62/93/524576293.db2.gz	JZHKWGWSPBQHAR-UHFFFAOYSA-N	-1	0	365.371	1.858	10	30		FDEERM
CC[N@H+](CC(=O)[O-])C1CC([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C1	ZINC000262458113	672792994	/nfs/dbraw/zinc/79/29/94/672792994.db2.gz	IVCMZZBHYPSVLF-UHFFFAOYSA-N	-1	0	373.381	1.052	10	30		FDEERM
C#CC[C@H](NS(=O)(=O)c1cc(Br)sc1C)C(=O)[O-]	ZINC000161253287	959178331	/nfs/dbraw/zinc/17/83/31/959178331.db2.gz	XFGORUNXIQNDAE-ZETCQYMHSA-N	-1	0	352.231	1.574	10	30		FDEERM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C(/C(=O)[O-])[C@@H](O)CO	ZINC000067903052	208187599	/nfs/dbraw/zinc/18/75/99/208187599.db2.gz	CBJRVSWMDLZAQD-NPWGMBKGSA-N	-1	0	368.470	1.483	10	30	biogenic	FDEERM
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2cc[nH]n2)CC1	ZINC000125469709	173006221	/nfs/dbraw/zinc/00/62/21/173006221.db2.gz	GJHYGCCLEBMQCN-UHFFFAOYSA-N	-1	0	353.426	1.925	10	30		FDEERM
COC[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F	ZINC000103663162	671592618	/nfs/dbraw/zinc/59/26/18/671592618.db2.gz	KWKGMUKYKRLPNG-QMMMGPOBSA-N	-1	0	350.318	1.664	10	30		FDEERM
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCC#N	ZINC000013914666	518669194	/nfs/dbraw/zinc/66/91/94/518669194.db2.gz	FLGFNKIFXAPBHG-WEVVVXLNSA-N	-1	0	352.144	1.540	10	30		FDEERM
COc1nc(C)nc(NC(=O)N=S(=O)([O-])c2cccc3cccnc32)n1	ZINC000039386957	524967678	/nfs/dbraw/zinc/96/76/78/524967678.db2.gz	RVAVIKIWDNOPGJ-UHFFFAOYSA-N	-1	0	374.382	1.452	10	30		FDEERM
N#Cc1ccc(N2CCC[C@@H](NC(=O)N3CCC[C@@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263168507	536986654	/nfs/dbraw/zinc/98/66/54/536986654.db2.gz	CVWWNKRLUOVZFP-GDBMZVCRSA-N	-1	0	370.409	1.560	10	30		FDEERM
C[C@@H](CN(C)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263361770	537022303	/nfs/dbraw/zinc/02/23/03/537022303.db2.gz	KNHPHVGFTKRWTB-WFASDCNBSA-N	-1	0	358.398	1.021	10	30		FDEERM
C=CCC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000321174637	970749504	/nfs/dbraw/zinc/74/95/04/970749504.db2.gz	YKHVGCRKTOIIOV-ZETCQYMHSA-N	-1	0	368.205	1.346	10	30		FDEERM
N#CCN(CC#N)c1ncnc(Nc2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-]	ZINC000040618044	208259075	/nfs/dbraw/zinc/25/90/75/208259075.db2.gz	JJTFTHPIEDYXSU-UHFFFAOYSA-N	-1	0	353.298	1.680	10	30		FDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000120551618	671691894	/nfs/dbraw/zinc/69/18/94/671691894.db2.gz	QXWGIWYYFROUGU-UHFFFAOYSA-N	-1	0	355.328	1.786	10	30		FDEERM
COC[C@H](C)C(=O)[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000151725621	671870995	/nfs/dbraw/zinc/87/09/95/671870995.db2.gz	KSVMSSKBYYEMOP-QMMMGPOBSA-N	-1	0	361.217	1.408	10	30		FDEERM
CCC[C@H](NS(=O)(=O)c1cccc(Br)c1C#N)C(=O)[O-]	ZINC000263468166	672877368	/nfs/dbraw/zinc/87/73/68/672877368.db2.gz	GVPBMUATAXZEOL-JTQLQIEISA-N	-1	0	361.217	1.852	10	30		FDEERM
COCC(=O)[N-]S(=O)(=O)c1cc(OC)c(OC)cc1Br	ZINC000048580097	209331747	/nfs/dbraw/zinc/33/17/47/209331747.db2.gz	PBWJYPMAURJOHL-UHFFFAOYSA-N	-1	0	368.205	1.758	10	30		FDEERM
C=CCN1C(=O)/C(=C2\SC(=S)N(CC(=O)[O-])C2=O)c2ccccc21	ZINC000005202916	518334735	/nfs/dbraw/zinc/33/47/35/518334735.db2.gz	VZNVQLLXVJUZKE-SEYXRHQNSA-N	-1	0	360.416	1.875	10	30		FDEERM
C[C@H](CN(C)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263361767	537022759	/nfs/dbraw/zinc/02/27/59/537022759.db2.gz	KNHPHVGFTKRWTB-DOMZBBRYSA-N	-1	0	358.398	1.021	10	30		FDEERM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C(/C(=O)[O-])[C@H](O)CO	ZINC000028381332	810710069	/nfs/dbraw/zinc/71/00/69/810710069.db2.gz	CBJRVSWMDLZAQD-OTESTREVSA-N	-1	0	368.470	1.483	10	30	biogenic	FDEERM
C[C@@H](Oc1ccccc1C#N)C(=O)N(C)CC(=O)N1CCC(C(=O)[O-])CC1	ZINC000262492033	178745749	/nfs/dbraw/zinc/74/57/49/178745749.db2.gz	GIFWSJSWJBPYJI-CYBMUJFWSA-N	-1	0	373.409	1.107	10	30		FDEERM
CN1C(C(=O)Nc2ncc(CO)s2)=C([O-])c2ccccc2S1(=O)=O	ZINC000095892888	525106916	/nfs/dbraw/zinc/10/69/16/525106916.db2.gz	LOOSAJMIEADILV-UHFFFAOYSA-N	-1	0	367.408	1.784	10	30	world	FDEERM
C=CCC[C@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000321174635	970749534	/nfs/dbraw/zinc/74/95/34/970749534.db2.gz	YKHVGCRKTOIIOV-SSDOTTSWSA-N	-1	0	368.205	1.346	10	30		FDEERM
N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CCC[C@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263381641	178904283	/nfs/dbraw/zinc/90/42/83/178904283.db2.gz	PASKOIYDIBUGGY-JKSUJKDBSA-N	-1	0	370.409	1.165	10	30		FDEERM
C[C@]1(C#N)CCN(S(=O)(=O)c2cc(C(=O)[O-])oc2Br)C1	ZINC000694609819	976702166	/nfs/dbraw/zinc/70/21/66/976702166.db2.gz	PHMIFPSAEORQNF-LLVKDONJSA-N	-1	0	363.189	1.665	10	30		FDEERM
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Br)c2)C[C@H]1C(=O)[O-]	ZINC000263214431	178878019	/nfs/dbraw/zinc/87/80/19/178878019.db2.gz	ZQLIATWHXMGUKC-LDYMZIIASA-N	-1	0	373.228	1.662	10	30		FDEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCC(=O)NC23CCC3)c(F)c1	ZINC000283146285	182117326	/nfs/dbraw/zinc/11/73/26/182117326.db2.gz	JNCJLPFODJDKKG-LBPRGKRZSA-N	-1	0	355.366	1.316	10	30		FDEERM
C=CCC[C@@H](NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000263022157	536961658	/nfs/dbraw/zinc/96/16/58/536961658.db2.gz	YDAIJYARXLWQDM-SNVBAGLBSA-N	-1	0	367.383	1.321	10	30		FDEERM
N#Cc1ccc(N2CCC[C@H](NC(=O)N3CCC[C@@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263168514	536986844	/nfs/dbraw/zinc/98/68/44/536986844.db2.gz	CVWWNKRLUOVZFP-ZBFHGGJFSA-N	-1	0	370.409	1.560	10	30		FDEERM
C[C@@H](CN(C)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263361769	537022262	/nfs/dbraw/zinc/02/22/62/537022262.db2.gz	KNHPHVGFTKRWTB-SWLSCSKDSA-N	-1	0	358.398	1.021	10	30		FDEERM
C=CCOCCCNS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000691864531	976385562	/nfs/dbraw/zinc/38/55/62/976385562.db2.gz	CETXVZNHXJXPIO-UHFFFAOYSA-N	-1	0	368.205	1.611	10	30		FDEERM
C[C@@H](CN(C)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263149449	536983222	/nfs/dbraw/zinc/98/32/22/536983222.db2.gz	AXHCXVOWALUYAT-WFASDCNBSA-N	-1	0	358.398	1.416	10	30		FDEERM
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263319165	537017449	/nfs/dbraw/zinc/01/74/49/537017449.db2.gz	AEIAJJRHOFFPSI-KKOKHZNYSA-N	-1	0	350.337	1.872	10	30		FDEERM
COc1cc([N+](=O)[O-])cc(C=Nc2ccc(S(N)(=O)=O)cc2)c1[O-]	ZINC000252516633	571282017	/nfs/dbraw/zinc/28/20/17/571282017.db2.gz	VMRQWGIBLMQYDP-UHFFFAOYSA-N	-1	0	351.340	1.707	10	30		FDEERM
C[C@@H]1CN(S(=O)(=O)c2cccc(Br)c2C#N)C[C@H]1C(=O)[O-]	ZINC000263206853	672867135	/nfs/dbraw/zinc/86/71/35/672867135.db2.gz	YJHUKDAVLGOPCH-PSASIEDQSA-N	-1	0	373.228	1.662	10	30		FDEERM
N#Cc1c(Br)cccc1S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000263559782	672882067	/nfs/dbraw/zinc/88/20/67/672882067.db2.gz	QPRQWMIJZLQVEB-JTQLQIEISA-N	-1	0	359.201	1.558	10	30		FDEERM
C[C@@]1(C#N)CCN(S(=O)(=O)c2cc(C(=O)[O-])oc2Br)C1	ZINC000694609823	976702276	/nfs/dbraw/zinc/70/22/76/976702276.db2.gz	PHMIFPSAEORQNF-NSHDSACASA-N	-1	0	363.189	1.665	10	30		FDEERM
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)C(=O)NC1=S	ZINC000001168366	210149172	/nfs/dbraw/zinc/14/91/72/210149172.db2.gz	ITJOFRIYCXHKLV-YRNVUSSQSA-N	-1	0	362.407	1.525	10	30		FDEERM
Cc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000262190360	672743698	/nfs/dbraw/zinc/74/36/98/672743698.db2.gz	YJFDCOKQMVNOIZ-GHMZBOCLSA-N	-1	0	362.329	1.750	10	30		FDEERM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)[O-]	ZINC000004096067	560193795	/nfs/dbraw/zinc/19/37/95/560193795.db2.gz	FFURXGIJWDIUDN-KBPBESRZSA-N	-1	0	352.456	1.259	10	30	in-vitro	FDEERM
N#C[C@@H]1CN(C(=O)Nc2ccc(Br)c(C(=O)[O-])c2)CCO1	ZINC000132580127	958789967	/nfs/dbraw/zinc/78/99/67/958789967.db2.gz	WUBQJDKAHVMVOK-SECBINFHSA-N	-1	0	354.160	1.904	10	30		FDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)N1CCc2sccc2C1	ZINC000119072085	671670091	/nfs/dbraw/zinc/67/00/91/671670091.db2.gz	GFNXPZOBKPRNQP-UHFFFAOYSA-N	-1	0	353.450	1.714	10	30		FDEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(Br)c(F)c1)C(=O)[O-]	ZINC000230029347	672415791	/nfs/dbraw/zinc/41/57/91/672415791.db2.gz	QGYARHWAIHKKFW-SNVBAGLBSA-N	-1	0	352.181	1.896	10	30		FDEERM
C#CC[C@@H](NS(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-]	ZINC000381870228	971783791	/nfs/dbraw/zinc/78/37/91/971783791.db2.gz	WIKKJTZRMKDWCZ-SECBINFHSA-N	-1	0	366.620	1.857	10	30		FDEERM
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](C)Oc1ccccc1C#N)C(=O)[O-]	ZINC000263296842	537011744	/nfs/dbraw/zinc/01/17/44/537011744.db2.gz	SSMMZZNBCSPLDK-OCCSQVGLSA-N	-1	0	361.398	1.057	10	30		FDEERM
C#CCNC(=O)CCc1nnc(-c2ccc(C(F)(F)F)cc2)[n-]c1=O	ZINC000034768153	519596476	/nfs/dbraw/zinc/59/64/76/519596476.db2.gz	MXCIXTQZFRXGTL-UHFFFAOYSA-N	-1	0	350.300	1.945	10	30		FDEERM
COC[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F	ZINC000103663165	671592680	/nfs/dbraw/zinc/59/26/80/671592680.db2.gz	KWKGMUKYKRLPNG-MRVPVSSYSA-N	-1	0	350.318	1.664	10	30		FDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1	ZINC000158798476	671983665	/nfs/dbraw/zinc/98/36/65/671983665.db2.gz	PIQYXENFOXVMJN-UHFFFAOYSA-N	-1	0	355.328	1.786	10	30		FDEERM
C#C[C@](C)(CC)NS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000384188268	971915249	/nfs/dbraw/zinc/91/52/49/971915249.db2.gz	UHZXKWCNHNXRAG-LLVKDONJSA-N	-1	0	350.190	1.821	10	30		FDEERM
Cc1ncc(S(=O)(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1C#N	ZINC000263108554	536975723	/nfs/dbraw/zinc/97/57/23/536975723.db2.gz	KWRKQXFVFKNFEY-GHMZBOCLSA-N	-1	0	363.317	1.145	10	30		FDEERM
N#CC1(C(=O)N2CCC(C(=O)[O-])(n3ccc(-c4ccco4)n3)CC2)CC1	ZINC000072438960	522276999	/nfs/dbraw/zinc/27/69/99/522276999.db2.gz	JQZBYLBXEFMKLZ-UHFFFAOYSA-N	-1	0	354.366	1.849	10	30		FDEERM
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263319145	537017620	/nfs/dbraw/zinc/01/76/20/537017620.db2.gz	AEIAJJRHOFFPSI-DDHJBXDOSA-N	-1	0	350.337	1.872	10	30		FDEERM
C[C@@H]1CN(S(=O)(=O)c2cc(Br)ccc2C#N)C[C@H]1C(=O)[O-]	ZINC000263148189	672863817	/nfs/dbraw/zinc/86/38/17/672863817.db2.gz	PBVILVZMFGPVNJ-LDYMZIIASA-N	-1	0	373.228	1.662	10	30		FDEERM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O	ZINC000226857605	206124205	/nfs/dbraw/zinc/12/42/05/206124205.db2.gz	JXSPJBYWNOWQIZ-UHFFFAOYSA-N	-1	0	361.331	1.610	10	30		FDEERM
Cn1cc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C2CCCCC2)cc1C(N)=O	ZINC000076762375	671428464	/nfs/dbraw/zinc/42/84/64/671428464.db2.gz	RMDFHGHTJBJHGB-CHWSQXEVSA-N	-1	0	353.444	1.986	10	30		FDEERM
C#CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1Cl)C(=O)[O-]	ZINC000161268193	959180361	/nfs/dbraw/zinc/18/03/61/959180361.db2.gz	AUZULSKSGONYBI-SECBINFHSA-N	-1	0	366.620	1.857	10	30		FDEERM
C=C(C)[C@H]1OCC[C@H]1CNC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263319154	537017500	/nfs/dbraw/zinc/01/75/00/537017500.db2.gz	AEIAJJRHOFFPSI-IRCOFANPSA-N	-1	0	350.337	1.872	10	30		FDEERM
C[C@@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)O1	ZINC000122993847	671722129	/nfs/dbraw/zinc/72/21/29/671722129.db2.gz	GLXMIJOFOTZROK-KCJUWKMLSA-N	-1	0	362.329	1.949	10	30		FDEERM
C[C@@H](CN(C)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263149447	178868209	/nfs/dbraw/zinc/86/82/09/178868209.db2.gz	AXHCXVOWALUYAT-SWLSCSKDSA-N	-1	0	358.398	1.416	10	30		FDEERM
N#CCCCS(=O)(=O)[N-]C(=O)c1c[nH]nc1-c1c(F)cccc1F	ZINC000156434096	671955181	/nfs/dbraw/zinc/95/51/81/671955181.db2.gz	GNTMYJYBEZQXRB-UHFFFAOYSA-N	-1	0	354.338	1.718	10	30		FDEERM
C#C[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])oc1Br)C(C)C	ZINC000305917493	963161289	/nfs/dbraw/zinc/16/12/89/963161289.db2.gz	HAUGNXHNKBQDPM-SSDOTTSWSA-N	-1	0	350.190	1.676	10	30		FDEERM
Cc1cc(S(=O)(=O)[N-]C(=O)c2sccc2C#N)ccc1[N+](=O)[O-]	ZINC000119340991	671673327	/nfs/dbraw/zinc/67/33/27/671673327.db2.gz	ORLHEDWZBCCCEW-UHFFFAOYSA-N	-1	0	351.365	1.955	10	30		FDEERM
C#C[C@@](C)(CC)NS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000384188269	971915448	/nfs/dbraw/zinc/91/54/48/971915448.db2.gz	UHZXKWCNHNXRAG-NSHDSACASA-N	-1	0	350.190	1.821	10	30		FDEERM
NS(=O)(=O)c1ccc(N=NCc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1	ZINC000009140398	204355614	/nfs/dbraw/zinc/35/56/14/204355614.db2.gz	WYWALDPPNQYKEC-LZYBPNLTSA-N	-1	0	364.339	1.386	10	30		FDEERM
COc1ccc(C=Nn2[n-]nc(C(=O)NCc3ccccc3)c2=O)cc1	ZINC000033428886	523461258	/nfs/dbraw/zinc/46/12/58/523461258.db2.gz	HSKJFZQVXVNQLC-NDENLUEZSA-N	-1	0	351.366	1.805	10	30		FDEERM
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263319175	537017304	/nfs/dbraw/zinc/01/73/04/537017304.db2.gz	AEIAJJRHOFFPSI-QCNOEVLYSA-N	-1	0	350.337	1.872	10	30		FDEERM
N#Cc1ccc(CN2CC[C@H](NC(=O)N3CCC[C@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263381631	537025075	/nfs/dbraw/zinc/02/50/75/537025075.db2.gz	PASKOIYDIBUGGY-HOTGVXAUSA-N	-1	0	370.409	1.165	10	30		FDEERM
N#Cc1cccc(S(=O)(=O)CCN(CC(=O)[O-])Cc2ccccc2)c1	ZINC000692494719	976511640	/nfs/dbraw/zinc/51/16/40/976511640.db2.gz	KDVZZOVISRRGDS-UHFFFAOYSA-N	-1	0	358.419	1.919	10	30		FDEERM
CCOC([O-])=NS(=O)(=O)c1cnccc1Nc1cccc(CO)c1	ZINC000065743380	520389259	/nfs/dbraw/zinc/38/92/59/520389259.db2.gz	GGJBUCBJVLHVQG-UHFFFAOYSA-N	-1	0	351.384	1.957	10	30	in-vitro	FDEERM
C#CCNC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2cccc(C)c2C)cc1	ZINC000584660140	551525479	/nfs/dbraw/zinc/52/54/79/551525479.db2.gz	JTYXETBYTGNOTL-UHFFFAOYSA-N	-1	0	370.430	1.785	10	30		FDEERM
COC[C@@H](C)C(=O)[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000151725703	671871051	/nfs/dbraw/zinc/87/10/51/671871051.db2.gz	KSVMSSKBYYEMOP-MRVPVSSYSA-N	-1	0	361.217	1.408	10	30		FDEERM
Cc1nccn1C[C@H]1CCCN1C([O-])=[NH+]Cc1n[n-]c(C(F)(F)F)n1	ZINC000330158144	676675873	/nfs/dbraw/zinc/67/58/73/676675873.db2.gz	PVOGQZMPOUOMCI-SNVBAGLBSA-N	-1	0	357.340	1.907	10	30		FDEERM
C=CCOC[C@H](NC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1)C(=O)[O-]	ZINC000262993028	962085169	/nfs/dbraw/zinc/08/51/69/962085169.db2.gz	LNTKUSQHZXEMBU-YCPHGPKFSA-N	-1	0	364.373	1.117	10	30		FDEERM
Cc1nn(CC(=O)[O-])c2c1[C@H](c1ccc(C#CC(C)(C)O)s1)CC(=O)N2	ZINC000065494574	522827345	/nfs/dbraw/zinc/82/73/45/522827345.db2.gz	QJVWYLOUKJYXPA-LBPRGKRZSA-N	-1	0	373.434	1.934	10	30		FDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cnn(Cc2ccccc2)c1	ZINC000176642554	672114566	/nfs/dbraw/zinc/11/45/66/672114566.db2.gz	YDLHSSDXBVGEIH-UHFFFAOYSA-N	-1	0	372.431	1.983	10	30		FDEERM
Cc1cccc(S(=O)(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c1C#N	ZINC000263155841	536984129	/nfs/dbraw/zinc/98/41/29/536984129.db2.gz	DMLRSNFACIOFBS-GHMZBOCLSA-N	-1	0	362.329	1.750	10	30		FDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cnn(-c2ccccc2)c1	ZINC000119020747	671669461	/nfs/dbraw/zinc/66/94/61/671669461.db2.gz	JCBKKIPJSVNVQF-UHFFFAOYSA-N	-1	0	358.404	1.924	10	30		FDEERM
C#CC[C@H](NS(=O)(=O)c1ccc(F)cc1Br)C(=O)[O-]	ZINC000161258178	959177836	/nfs/dbraw/zinc/17/78/36/959177836.db2.gz	YQEGAXORRZFNPZ-VIFPVBQESA-N	-1	0	350.165	1.343	10	30		FDEERM
C[C@@H](Oc1ccccc1C#N)C(=O)N(C)CC(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000262186592	178690382	/nfs/dbraw/zinc/69/03/82/178690382.db2.gz	MZQGYLLTUJLWHI-UKRRQHHQSA-N	-1	0	373.409	1.107	10	30		FDEERM
NS(=O)(=O)c1ccc(N=NCc2ccc(C(=O)[O-])cc2)c([N+](=O)[O-])c1	ZINC000012555211	207393825	/nfs/dbraw/zinc/39/38/25/207393825.db2.gz	XPQWJIDPHPMFBG-LZYBPNLTSA-N	-1	0	364.339	1.386	10	30		FDEERM
C=CCn1c(C)cc(C(=O)CN2Cc3nnc(C)n3C[C@H]2C(=O)[O-])c1C	ZINC000263579441	537047515	/nfs/dbraw/zinc/04/75/15/537047515.db2.gz	USMBNTXQCOFYNR-HNNXBMFYSA-N	-1	0	357.414	1.343	10	30		FDEERM
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2n[nH]c3c2CCCC3)cc1Cl	ZINC000171660309	672056955	/nfs/dbraw/zinc/05/69/55/672056955.db2.gz	YMJRYIWDVDDWMP-UHFFFAOYSA-N	-1	0	364.814	1.932	10	30		FDEERM
C=CCC[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000262991567	672857137	/nfs/dbraw/zinc/85/71/37/672857137.db2.gz	VGHZEJCXYLBOJA-HUUCEWRRSA-N	-1	0	366.439	1.375	10	30		FDEERM
C=CCc1cc(CN2Cc3nnc(C)n3C[C@H]2C(=O)[O-])cc(OC)c1O	ZINC000263521925	537042361	/nfs/dbraw/zinc/04/23/61/537042361.db2.gz	RJNMSJCLDMJXSN-AWEZNQCLSA-N	-1	0	358.398	1.498	10	30		FDEERM
Cc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000126088707	173028950	/nfs/dbraw/zinc/02/89/50/173028950.db2.gz	SYSADMQOEWJYAY-GFCCVEGCSA-N	-1	0	353.354	1.550	10	30		FDEERM
C=CCC[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000262991560	672857144	/nfs/dbraw/zinc/85/71/44/672857144.db2.gz	VGHZEJCXYLBOJA-CABCVRRESA-N	-1	0	366.439	1.375	10	30		FDEERM
C=CCC[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000262991570	672857257	/nfs/dbraw/zinc/85/72/57/672857257.db2.gz	VGHZEJCXYLBOJA-LSDHHAIUSA-N	-1	0	366.439	1.375	10	30		FDEERM
COc1cc(O)c2c(c1)CCCC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O	ZINC000014852163	518699565	/nfs/dbraw/zinc/69/95/65/518699565.db2.gz	QXPNJMHRUZCEAP-UXBSLASESA-N	-1	0	364.394	1.520	10	30		FDEERM
N#Cc1nc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)[n-]c1C#N	ZINC000026274937	519113160	/nfs/dbraw/zinc/11/31/60/519113160.db2.gz	GVNGZYNTZLNWPS-UHFFFAOYSA-N	-1	0	366.356	1.783	10	30		FDEERM
CCC[C@@H](NS(=O)(=O)c1cccc(Br)c1C#N)C(=O)[O-]	ZINC000263468167	672877261	/nfs/dbraw/zinc/87/72/61/672877261.db2.gz	GVPBMUATAXZEOL-SNVBAGLBSA-N	-1	0	361.217	1.852	10	30		FDEERM
N#Cc1nc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)[n-]c1C#N	ZINC000026271691	519113127	/nfs/dbraw/zinc/11/31/27/519113127.db2.gz	JRJFUPYYLLUCRG-UHFFFAOYSA-N	-1	0	354.395	1.705	10	30		FDEERM
Cc1[n-][nH]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	ZINC000006621822	207150172	/nfs/dbraw/zinc/15/01/72/207150172.db2.gz	NQNOUKORXDKUEW-UHFFFAOYSA-N	-1	0	363.443	1.381	10	30		FDEERM
Cn1cc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C2CCCCC2)cc1C(N)=O	ZINC000076762385	671428451	/nfs/dbraw/zinc/42/84/51/671428451.db2.gz	RMDFHGHTJBJHGB-STQMWFEESA-N	-1	0	353.444	1.986	10	30		FDEERM
C#CC[C@H](NS(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-]	ZINC000381870230	971784885	/nfs/dbraw/zinc/78/48/85/971784885.db2.gz	WIKKJTZRMKDWCZ-VIFPVBQESA-N	-1	0	366.620	1.857	10	30		FDEERM
COc1ccccc1C[C@H](CNC(=O)c1ccc(C#N)c(C)n1)C(=O)[O-]	ZINC000262230620	961574827	/nfs/dbraw/zinc/57/48/27/961574827.db2.gz	YLKDFKYBCCLPEO-OAHLLOKOSA-N	-1	0	353.378	1.944	10	30		FDEERM
COC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000020220364	522738720	/nfs/dbraw/zinc/73/87/20/522738720.db2.gz	LHWWFVXMDCYIOI-BOPFTXTBSA-N	-1	0	365.396	1.408	10	30		FDEERM
C[C@H](CN(C)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263149444	536983001	/nfs/dbraw/zinc/98/30/01/536983001.db2.gz	AXHCXVOWALUYAT-IUODEOHRSA-N	-1	0	358.398	1.416	10	30		FDEERM
Cc1cc(S(=O)(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)ccc1C#N	ZINC000262312024	672767410	/nfs/dbraw/zinc/76/74/10/672767410.db2.gz	PEQNGPKNNNWKDS-VXGBXAGGSA-N	-1	0	362.329	1.750	10	30		FDEERM
N#Cc1ccc(S(=O)(=O)CCN(CC(=O)[O-])Cc2ccccc2)cc1	ZINC000692497224	976512667	/nfs/dbraw/zinc/51/26/67/976512667.db2.gz	XJDPXRQOWDRYIW-UHFFFAOYSA-N	-1	0	358.419	1.919	10	30		FDEERM
Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1C(=O)[O-]	ZINC000226858594	222888368	/nfs/dbraw/zinc/88/83/68/222888368.db2.gz	CWXHXMJFMQYNAQ-UHFFFAOYSA-N	-1	0	361.331	1.610	10	30		FDEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H]2CCC(=O)NC23CCC3)c(F)c1	ZINC000283146284	182117619	/nfs/dbraw/zinc/11/76/19/182117619.db2.gz	JNCJLPFODJDKKG-GFCCVEGCSA-N	-1	0	355.366	1.316	10	30		FDEERM
C[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C[C@H]1C(=O)[O-]	ZINC000263058302	536967460	/nfs/dbraw/zinc/96/74/60/536967460.db2.gz	FFPJQJBFOKDOMR-LDYMZIIASA-N	-1	0	362.329	1.918	10	30		FDEERM
C=CC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000320468988	970667327	/nfs/dbraw/zinc/66/73/27/970667327.db2.gz	MFNCITAAISIFPK-VIFPVBQESA-N	-1	0	364.217	1.363	10	30		FDEERM
CCc1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)CC2	ZINC000125406658	173003865	/nfs/dbraw/zinc/00/38/65/173003865.db2.gz	YZLKTXGJNQFYOI-JTQLQIEISA-N	-1	0	367.381	1.284	10	30		FDEERM
C[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)O1	ZINC000122994080	671722236	/nfs/dbraw/zinc/72/22/36/671722236.db2.gz	GLXMIJOFOTZROK-KWQFWETISA-N	-1	0	362.329	1.949	10	30		FDEERM
CCC[C@@H](NS(=O)(=O)c1cc(Br)ccc1C#N)C(=O)[O-]	ZINC000263499787	672879730	/nfs/dbraw/zinc/87/97/30/672879730.db2.gz	SMZHAVBBNRMUEZ-SNVBAGLBSA-N	-1	0	361.217	1.852	10	30		FDEERM
Cc1nccn1C[C@@H]1CCCN1C([O-])=[NH+]Cc1n[n-]c(C(F)(F)F)n1	ZINC000330158143	676675835	/nfs/dbraw/zinc/67/58/35/676675835.db2.gz	PVOGQZMPOUOMCI-JTQLQIEISA-N	-1	0	357.340	1.907	10	30		FDEERM
Nc1nonc1/C(=N\[O-])N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000101386711	222273007	/nfs/dbraw/zinc/27/30/07/222273007.db2.gz	YDIVESMSOANRJU-DTQAZKPQSA-N	-1	0	367.753	1.171	10	30		FDEERM
C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3CN(C)CCO3)cc2[n-]c1=S	ZINC000194748863	537327368	/nfs/dbraw/zinc/32/73/68/537327368.db2.gz	ZRRIOQHHVIIENY-ZDUSSCGKSA-N	-1	0	374.466	1.305	10	30		FDEERM
C=CC[C@H](NS(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828461	672013388	/nfs/dbraw/zinc/01/33/88/672013388.db2.gz	YJIZPABBENQPCB-VIFPVBQESA-N	-1	0	352.181	1.896	10	30		FDEERM
C#CC[C@@H](NC(=O)c1cc(I)ccc1O)C(=O)[O-]	ZINC000236433329	960591701	/nfs/dbraw/zinc/59/17/01/960591701.db2.gz	RXGYCUIFKGJPJP-SECBINFHSA-N	-1	0	359.119	1.203	10	30		FDEERM
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc(Br)c(F)c1	ZINC000232292953	967741283	/nfs/dbraw/zinc/74/12/83/967741283.db2.gz	DOGMAZBNTQUFOI-UHFFFAOYSA-N	-1	0	350.165	1.297	10	30		FDEERM
COc1cc(C#N)ccc1OCC(=O)N[C@H](CCOC(C)(C)C)C(=O)[O-]	ZINC000262240123	178700844	/nfs/dbraw/zinc/70/08/44/178700844.db2.gz	UGHCOJWDRCPLRR-CYBMUJFWSA-N	-1	0	364.398	1.720	10	30		FDEERM
N#CCN(CC#N)c1nc[n-]c(=NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]	ZINC000040617908	211749687	/nfs/dbraw/zinc/74/96/87/211749687.db2.gz	DFPRPLCQMKCABC-UHFFFAOYSA-N	-1	0	369.301	1.586	10	30		FDEERM
Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000126088468	173029050	/nfs/dbraw/zinc/02/90/50/173029050.db2.gz	SYSADMQOEWJYAY-LBPRGKRZSA-N	-1	0	353.354	1.550	10	30		FDEERM
Cc1nc(C)nc(NC(=O)N=S(=O)([O-])c2cccc3cccnc32)n1	ZINC000039386956	519636960	/nfs/dbraw/zinc/63/69/60/519636960.db2.gz	ZSEPEQGNGIZWOJ-UHFFFAOYSA-N	-1	0	358.383	1.751	10	30		FDEERM
C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3O)cc2[n-]c1=S	ZINC000153978512	525381896	/nfs/dbraw/zinc/38/18/96/525381896.db2.gz	PIYJOIVXAUMYJW-HIFRSBDPSA-N	-1	0	359.451	1.905	10	30		FDEERM
N#Cc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000263554718	672882146	/nfs/dbraw/zinc/88/21/46/672882146.db2.gz	NOHJEEYFJFOKSG-JTQLQIEISA-N	-1	0	359.201	1.558	10	30		FDEERM
CCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000126273800	173035108	/nfs/dbraw/zinc/03/51/08/173035108.db2.gz	FFIITSPTWLNZFG-LBPRGKRZSA-N	-1	0	367.381	1.804	10	30		FDEERM
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)Oc1ccccc1C#N)C(=O)[O-]	ZINC000263296841	537011794	/nfs/dbraw/zinc/01/17/94/537011794.db2.gz	SSMMZZNBCSPLDK-JSGCOSHPSA-N	-1	0	361.398	1.057	10	30		FDEERM
C=CCOC[C@H](NC(=O)CSc1ccc(C(F)(F)F)cn1)C(=O)[O-]	ZINC000262921167	672854732	/nfs/dbraw/zinc/85/47/32/672854732.db2.gz	GEXWIIIIALTDNY-JTQLQIEISA-N	-1	0	364.345	1.965	10	30		FDEERM
C#CC[C@H](NS(=O)(=O)c1ccc(Br)cc1Cl)C(=O)[O-]	ZINC000161268069	959180420	/nfs/dbraw/zinc/18/04/20/959180420.db2.gz	AUZULSKSGONYBI-VIFPVBQESA-N	-1	0	366.620	1.857	10	30		FDEERM
CCc1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)CC2	ZINC000125406451	173004511	/nfs/dbraw/zinc/00/45/11/173004511.db2.gz	YZLKTXGJNQFYOI-SNVBAGLBSA-N	-1	0	367.381	1.284	10	30		FDEERM
C[C@H](CN(C)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O)C(=O)[O-]	ZINC000263149442	536982901	/nfs/dbraw/zinc/98/29/01/536982901.db2.gz	AXHCXVOWALUYAT-DOMZBBRYSA-N	-1	0	358.398	1.416	10	30		FDEERM
C=CCn1c(C)cc(C(=O)CN2Cc3nnc(C)n3C[C@@H]2C(=O)[O-])c1C	ZINC000263579442	537047821	/nfs/dbraw/zinc/04/78/21/537047821.db2.gz	USMBNTXQCOFYNR-OAHLLOKOSA-N	-1	0	357.414	1.343	10	30		FDEERM
CCC[C@H](NS(=O)(=O)c1cc(Br)ccc1C#N)C(=O)[O-]	ZINC000263499785	672879989	/nfs/dbraw/zinc/87/99/89/672879989.db2.gz	SMZHAVBBNRMUEZ-JTQLQIEISA-N	-1	0	361.217	1.852	10	30		FDEERM
N#Cc1ccc(N2CCC[C@H](NC(=O)N3CCC[C@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263168512	178871490	/nfs/dbraw/zinc/87/14/90/178871490.db2.gz	CVWWNKRLUOVZFP-HOCLYGCPSA-N	-1	0	370.409	1.560	10	30		FDEERM
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)c1sccc1C#N	ZINC000158797374	671983570	/nfs/dbraw/zinc/98/35/70/671983570.db2.gz	VYVUNSHMFXEUQR-UHFFFAOYSA-N	-1	0	351.365	1.955	10	30		FDEERM
C=CCOC[C@@H](NC(=O)CSc1ccc(C(F)(F)F)cn1)C(=O)[O-]	ZINC000262921170	672854685	/nfs/dbraw/zinc/85/46/85/672854685.db2.gz	GEXWIIIIALTDNY-SNVBAGLBSA-N	-1	0	364.345	1.965	10	30		FDEERM
C=CCN1CCC(NS(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)CC1	ZINC000185009633	959493509	/nfs/dbraw/zinc/49/35/09/959493509.db2.gz	FRBYXQBXJILHPW-UHFFFAOYSA-N	-1	0	360.382	1.592	10	30		FDEERM
Cc1nnc([N-]C(=O)c2nnc(CCC(=O)N3CCOCC3)s2)s1	ZINC000033116058	263394795	/nfs/dbraw/zinc/39/47/95/263394795.db2.gz	HZIZUVCPCABKDR-UHFFFAOYSA-N	-1	0	368.444	1.126	10	30		FDEERM
COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000262928748	536941124	/nfs/dbraw/zinc/94/11/24/536941124.db2.gz	BBLXNXYIVUYLFI-GHMZBOCLSA-N	-1	0	372.299	1.667	10	30		FDEERM
C=CCc1cc(CN2Cc3nnc(C)n3C[C@@H]2C(=O)[O-])cc(OC)c1O	ZINC000263521926	537041954	/nfs/dbraw/zinc/04/19/54/537041954.db2.gz	RJNMSJCLDMJXSN-CQSZACIVSA-N	-1	0	358.398	1.498	10	30		FDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1	ZINC000151432147	671864762	/nfs/dbraw/zinc/86/47/62/671864762.db2.gz	LURHIJWKLZSRDI-UHFFFAOYSA-N	-1	0	365.392	1.830	10	30		FDEERM
CCc1nn(C)c(CC)c1S(=O)(=O)[N-]C(=O)c1sccc1C#N	ZINC000157745984	671972389	/nfs/dbraw/zinc/97/23/89/671972389.db2.gz	GTPKLNVSMWXEPL-UHFFFAOYSA-N	-1	0	352.441	1.597	10	30		FDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000158617790	671981411	/nfs/dbraw/zinc/98/14/11/671981411.db2.gz	XWZZPPXMTNENCN-UHFFFAOYSA-N	-1	0	351.365	1.788	10	30		FDEERM
N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CCC[C@@H](C(=O)[O-])C3)C2=O)cc1	ZINC000263381636	178904475	/nfs/dbraw/zinc/90/44/75/178904475.db2.gz	PASKOIYDIBUGGY-HZPDHXFCSA-N	-1	0	370.409	1.165	10	30		FDEERM
COc1cc(C)nc(NC(=O)N=S(=O)([O-])c2cnc3ccccn32)n1	ZINC000089201191	524478604	/nfs/dbraw/zinc/47/86/04/524478604.db2.gz	UMNJXHGVAYNGLF-UHFFFAOYSA-N	-1	0	362.371	1.156	10	30		FDEERM
COc1ccccc1C[C@@H](CNC(=O)c1ccc(C#N)c(C)n1)C(=O)[O-]	ZINC000262230618	961575214	/nfs/dbraw/zinc/57/52/14/961575214.db2.gz	YLKDFKYBCCLPEO-HNNXBMFYSA-N	-1	0	353.378	1.944	10	30		FDEERM
C=CC[C@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000320468979	970666975	/nfs/dbraw/zinc/66/69/75/970666975.db2.gz	MFNCITAAISIFPK-SECBINFHSA-N	-1	0	364.217	1.363	10	30		FDEERM
C[C@@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)c1nnc2n1CCCC2	ZINC000121697580	524333333	/nfs/dbraw/zinc/33/33/33/524333333.db2.gz	CPCYPVVQSNSYRZ-SECBINFHSA-N	-1	0	367.381	1.804	10	30		FDEERM
N#C[C@H]1CN(C(=O)Nc2ccc(Br)c(C(=O)[O-])c2)CCO1	ZINC000132580360	958790350	/nfs/dbraw/zinc/79/03/50/958790350.db2.gz	WUBQJDKAHVMVOK-VIFPVBQESA-N	-1	0	354.160	1.904	10	30		FDEERM
Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000262100973	178673377	/nfs/dbraw/zinc/67/33/77/178673377.db2.gz	IQPTVVXTBSAVLC-GHMZBOCLSA-N	-1	0	362.329	1.750	10	30		FDEERM
CS(=O)(=O)N/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000005527623	518348611	/nfs/dbraw/zinc/34/86/11/518348611.db2.gz	KGKAPFYPOWYYQN-NYYWCZLTSA-N	-1	0	372.038	1.800	10	30		FDEERM