smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21	ZINC000015018518	523676876	/nfs/dbraw/zinc/67/68/76/523676876.db2.gz	DVUZSWQUHIENPC-JXAWBTAJSA-N	-1	1	420.179	3.058	40	30		HGEBMM
Cc1ccc(N2C(=O)C(=CNc3cc(C(=O)[O-])ccc3Cl)C(=O)NC2=S)cc1	ZINC000408753773	557814507	/nfs/dbraw/zinc/81/45/07/557814507.db2.gz	HZIYUHTZOLJMSE-OGTYSZTOSA-N	-1	1	415.858	3.113	40	30		HGEBMM
C=CCN1C(=O)/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)[N-]C1=S	ZINC000409008963	560665811	/nfs/dbraw/zinc/66/58/11/560665811.db2.gz	ATCOKPLTFZIBIQ-PTNGSMBKSA-N	-1	1	416.300	3.053	40	30		HGEBMM
Cc1ccc(S(=O)(=O)Nc2cc(=O)[n-]c(SCc3ccc(C#N)cc3)n2)cc1	ZINC000015276969	568866320	/nfs/dbraw/zinc/86/63/20/568866320.db2.gz	PAJCLQNQHOPVMU-UHFFFAOYSA-N	-1	1	412.496	3.455	40	30		HGEBMM
NC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)cc1	ZINC000095101385	568934574	/nfs/dbraw/zinc/93/45/74/568934574.db2.gz	MNEQTDQANSOSAX-SFHVURJKSA-N	-1	1	406.369	3.301	40	30		HGEBMM
C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1Cl	ZINC000408637117	557612071	/nfs/dbraw/zinc/61/20/71/557612071.db2.gz	XWOWZRSRUWLXBP-UHFFFAOYSA-N	-1	1	415.298	3.475	40	30		HGEBMM
O=[N+]([O-])c1ccc(N=NCc2cc(Cl)cc(I)c2[O-])nc1	ZINC000408748637	557813051	/nfs/dbraw/zinc/81/30/51/557813051.db2.gz	BLJMDXWBVPCXDO-BNCCVWRVSA-N	-1	1	418.578	3.399	40	30		HGEBMM
O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc(I)c2[O-])nc1	ZINC000408748637	557813053	/nfs/dbraw/zinc/81/30/53/557813053.db2.gz	BLJMDXWBVPCXDO-BNCCVWRVSA-N	-1	1	418.578	3.399	40	30		HGEBMM
C=CCN1C(=O)C(=Cc2ccccc2OCC(=O)Nc2ccccc2)C(=O)[N-]C1=S	ZINC000034794091	518827690	/nfs/dbraw/zinc/82/76/90/518827690.db2.gz	DSAVWSRATYJKBU-GHRIWEEISA-N	-1	1	421.478	3.357	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408901712	560651468	/nfs/dbraw/zinc/65/14/68/560651468.db2.gz	ATQFYNVYVWSJQC-LDADJPATSA-N	-1	1	422.506	3.395	40	30		HGEBMM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1[O-]	ZINC000409361910	560714912	/nfs/dbraw/zinc/71/49/12/560714912.db2.gz	RRBMGDCGEGWJNS-UHFFFAOYSA-N	-1	1	424.638	3.114	40	30		HGEBMM
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000022607001	526965861	/nfs/dbraw/zinc/96/58/61/526965861.db2.gz	RJSCLWCNHIGOND-QGZVFWFLSA-N	-1	1	421.457	3.233	40	30		HGEBMM
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000040389019	558948478	/nfs/dbraw/zinc/94/84/78/558948478.db2.gz	UBHMHEFUOIDRGN-PBHICJAKSA-N	-1	1	421.501	3.246	40	30		HGEBMM
C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC	ZINC000408901555	560651504	/nfs/dbraw/zinc/65/15/04/560651504.db2.gz	GJGRCDUOIRSGFZ-UKTHLTGXSA-N	-1	1	406.891	3.116	40	30		HGEBMM
Cc1ccc(N2C(=O)C(=CNc3cc(C(=O)[O-])ccc3Cl)C(=O)NC2=S)cc1	ZINC000408753774	557814402	/nfs/dbraw/zinc/81/44/02/557814402.db2.gz	HZIYUHTZOLJMSE-YOZVVDKVSA-N	-1	1	415.858	3.113	40	30		HGEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000139088492	568752728	/nfs/dbraw/zinc/75/27/28/568752728.db2.gz	UBHMHEFUOIDRGN-RHSMWYFYSA-N	-1	1	421.501	3.246	40	30		HGEBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCCCC1	ZINC000007361509	569337262	/nfs/dbraw/zinc/33/72/62/569337262.db2.gz	MAMPAQSWEYHXSV-UHFFFAOYSA-N	-1	1	413.499	3.188	40	30		HGEBMM
Cc1ccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1	ZINC000408759332	559275581	/nfs/dbraw/zinc/27/55/81/559275581.db2.gz	CHJJZJXSPWETIC-FGJCKKKHSA-N	-1	1	415.858	3.113	40	30		HGEBMM
Cc1ccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1	ZINC000408759331	559275591	/nfs/dbraw/zinc/27/55/91/559275591.db2.gz	CHJJZJXSPWETIC-DGKJUAPTSA-N	-1	1	415.858	3.113	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C(=O)[N-]C1=S	ZINC000408903489	560652421	/nfs/dbraw/zinc/65/24/21/560652421.db2.gz	YOSYIUNMRWXWFU-GJSJWPQCSA-N	-1	1	423.332	3.439	40	30		HGEBMM
CCOc1ccc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N/C2CC2)cc1	ZINC000102960963	569042272	/nfs/dbraw/zinc/04/22/72/569042272.db2.gz	QEKVGVVMFJHTPW-OGADNQTASA-N	-1	1	422.510	3.365	40	30		HGEBMM
O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000005483597	560626791	/nfs/dbraw/zinc/62/67/91/560626791.db2.gz	VUAZRNNBDDJLIX-KRWDZBQOSA-N	-1	1	402.366	3.168	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)[N-]C1=S	ZINC000225357311	569363351	/nfs/dbraw/zinc/36/33/51/569363351.db2.gz	FEFRTSNKOIESSU-QGOAFFKASA-N	-1	1	422.506	3.477	40	30		HGEBMM
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610096	518647545	/nfs/dbraw/zinc/64/75/45/518647545.db2.gz	SBLHGEMEBLAOSS-KRWDZBQOSA-N	-1	1	421.501	3.104	40	30		HGEBMM
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000022607003	526968845	/nfs/dbraw/zinc/96/88/45/526968845.db2.gz	RJSCLWCNHIGOND-KRWDZBQOSA-N	-1	1	421.457	3.233	40	30		HGEBMM
CCOc1cc(/C=N/[O-])cc(Br)c1OS(=O)(=O)c1ccccc1	ZINC000409067945	560672606	/nfs/dbraw/zinc/67/26/06/560672606.db2.gz	DWXJJDHCEVKQEE-LICLKQGHSA-N	-1	1	400.250	3.424	40	30		HGEBMM
Cc1ncc(CO)c(C=NNc2c(Cl)c(Cl)nc(C(=O)[O-])c2Cl)c1O	ZINC000006686427	568457444	/nfs/dbraw/zinc/45/74/44/568457444.db2.gz	XMXUANXEWGDGKV-QBROUFQSSA-N	-1	1	405.625	3.087	40	30		HGEBMM
CCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000006630140	569074903	/nfs/dbraw/zinc/07/49/03/569074903.db2.gz	OJNKLLILPDYTAR-YBFXNURJSA-N	-1	1	414.490	3.208	40	30		HGEBMM
COc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1O	ZINC000022607037	525437761	/nfs/dbraw/zinc/43/77/61/525437761.db2.gz	FQURDCZFSNZBNQ-GOSISDBHSA-N	-1	1	422.485	3.039	40	30		HGEBMM
Cc1nc(C(C#N)(C#N)CC(=O)c2ccc([O-])c(O)c2)c(C#N)c2c1CC[C@H](C)C2	ZINC000095117575	568596314	/nfs/dbraw/zinc/59/63/14/568596314.db2.gz	PELHDYYMPVLPOE-ZDUSSCGKSA-N	-1	1	400.438	3.356	40	30		HGEBMM
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000040389021	518647491	/nfs/dbraw/zinc/64/74/91/518647491.db2.gz	UBHMHEFUOIDRGN-YOEHRIQHSA-N	-1	1	421.501	3.246	40	30		HGEBMM
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O	ZINC000409078675	560674371	/nfs/dbraw/zinc/67/43/71/560674371.db2.gz	JFOUGKQEFZFARO-WQLSENKSSA-N	-1	1	411.863	3.012	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)C(=O)[N-]C1=S	ZINC000231566063	569288636	/nfs/dbraw/zinc/28/86/36/569288636.db2.gz	QLSNSOJNSQPYHV-SFQUDFHCSA-N	-1	1	408.479	3.087	40	30		HGEBMM
COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3cccs3)[n-]2)cc1	ZINC000020159874	558342650	/nfs/dbraw/zinc/34/26/50/558342650.db2.gz	QNDWSZKZHWEYNH-CIAFOILYSA-N	-1	1	416.532	3.119	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)[N-]C1=S	ZINC000408902196	560651463	/nfs/dbraw/zinc/65/14/63/560651463.db2.gz	LQUPZKKYDOSVCH-UKTHLTGXSA-N	-1	1	417.830	3.321	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408903343	560652441	/nfs/dbraw/zinc/65/24/41/560652441.db2.gz	RFQHIIUZECEBEU-LDADJPATSA-N	-1	1	422.506	3.395	40	30		HGEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1ccccc1	ZINC000409063581	560671987	/nfs/dbraw/zinc/67/19/87/560671987.db2.gz	CSLGLMPYDVJXCG-UHFFFAOYSA-N	-1	1	422.506	3.307	40	30		HGEBMM
COc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1	ZINC000019973515	568586285	/nfs/dbraw/zinc/58/62/85/568586285.db2.gz	PNYNYZSKTBBKQF-LJQANCHMSA-N	-1	1	413.401	3.277	40	30		HGEBMM
C=CCc1cc(C(=O)N2CC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)ccc1OC	ZINC000019559142	569018086	/nfs/dbraw/zinc/01/80/86/569018086.db2.gz	SPMSWNDYYXHFSY-SFHVURJKSA-N	-1	1	416.481	3.199	40	30		HGEBMM
N#Cc1ccccc1COc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1Br	ZINC000408738176	569386345	/nfs/dbraw/zinc/38/63/45/569386345.db2.gz	RJFSJHKWNDKTCM-OVCLIPMQSA-N	-1	1	414.284	3.245	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)[N-]C1=S	ZINC000408901465	560651302	/nfs/dbraw/zinc/65/13/02/560651302.db2.gz	FLWPUAURRJEXQC-RVDMUPIBSA-N	-1	1	416.300	3.053	40	30		HGEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1	ZINC000408917742	560653527	/nfs/dbraw/zinc/65/35/27/560653527.db2.gz	AQXSUMRFVTUDDB-LDADJPATSA-N	-1	1	422.506	3.259	40	30		HGEBMM
CC(=NNc1nnc(SCC(=O)NCCc2ccccc2)[n-]1)c1cccs1	ZINC000020159857	558342607	/nfs/dbraw/zinc/34/26/07/558342607.db2.gz	NPUPYWZPQCYGHA-FYJGNVAPSA-N	-1	1	400.533	3.153	40	30		HGEBMM
Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)c(C(=O)[O-])c3)C(=O)NC2=S)cc1	ZINC000408758983	559271427	/nfs/dbraw/zinc/27/14/27/559271427.db2.gz	VXZJWGGQBSDPJN-SCDDIDHTSA-N	-1	1	415.858	3.113	40	30		HGEBMM
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673951	526969496	/nfs/dbraw/zinc/96/94/96/526969496.db2.gz	OSCHWBMOYSFWLQ-KRWDZBQOSA-N	-1	1	421.457	3.233	40	30		HGEBMM
COc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019819321	558289765	/nfs/dbraw/zinc/28/97/65/558289765.db2.gz	GTQSGRYRSMDSDA-SFHVURJKSA-N	-1	1	406.486	3.333	40	30		HGEBMM
O=C([O-])CCC(=CNNc1ccc([N+](=O)[O-])cc1)N=Nc1ccc([N+](=O)[O-])cc1	ZINC000018210332	558833664	/nfs/dbraw/zinc/83/36/64/558833664.db2.gz	DDQAWCDWFSMGMY-SAJFQSFKSA-N	-1	1	400.351	3.234	40	30		HGEBMM
C#CCN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O	ZINC000009323261	568986489	/nfs/dbraw/zinc/98/64/89/568986489.db2.gz	QNROXIXOILQMGQ-BJMVGYQFSA-N	-1	1	419.627	3.320	40	30		HGEBMM
C=CCc1cc(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)ccc1OC	ZINC000019559139	569018243	/nfs/dbraw/zinc/01/82/43/569018243.db2.gz	SPMSWNDYYXHFSY-GOSISDBHSA-N	-1	1	416.481	3.199	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[N-]C1=S	ZINC000231276426	569363298	/nfs/dbraw/zinc/36/32/98/569363298.db2.gz	PWTFVENQDNGKOC-UKTHLTGXSA-N	-1	1	417.830	3.321	40	30		HGEBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccc(C#N)cc1	ZINC000408605964	569385997	/nfs/dbraw/zinc/38/59/97/569385997.db2.gz	NSGXNEREAHYJLM-VQHVLOKHSA-N	-1	1	420.381	3.426	40	30		HGEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000139088630	557658767	/nfs/dbraw/zinc/65/87/67/557658767.db2.gz	UBHMHEFUOIDRGN-WMLDXEAASA-N	-1	1	421.501	3.246	40	30		HGEBMM
COc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019819319	558289508	/nfs/dbraw/zinc/28/95/08/558289508.db2.gz	GTQSGRYRSMDSDA-GOSISDBHSA-N	-1	1	406.486	3.333	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)[N-]C1=S	ZINC000408901604	560651476	/nfs/dbraw/zinc/65/14/76/560651476.db2.gz	GTEOJFNZPJSDTP-ZRDIBKRKSA-N	-1	1	410.480	3.120	40	30		HGEBMM
NC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)cc1	ZINC000095101384	568934503	/nfs/dbraw/zinc/93/45/03/568934503.db2.gz	MNEQTDQANSOSAX-GOSISDBHSA-N	-1	1	406.369	3.301	40	30		HGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1	ZINC000010009048	519057536	/nfs/dbraw/zinc/05/75/36/519057536.db2.gz	JYCFQKDWDAGBQD-UHFFFAOYSA-N	-1	1	404.488	3.199	40	30		HGEBMM
COc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)c1	ZINC000027646921	526242421	/nfs/dbraw/zinc/24/24/21/526242421.db2.gz	AHBPOHBDSHUMKH-UHFFFAOYSA-N	-1	1	423.447	3.387	40	30	in-vitro	HGEBMM
COc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C([O-])NC(C)(C)C)c1	ZINC000027646921	526242426	/nfs/dbraw/zinc/24/24/26/526242426.db2.gz	AHBPOHBDSHUMKH-UHFFFAOYSA-N	-1	1	423.447	3.387	40	30	in-vitro	HGEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCC)cc3)c2C)C(=O)[N-]C1=S	ZINC000408903336	560652458	/nfs/dbraw/zinc/65/24/58/560652458.db2.gz	RBCWMWLNMFMUPM-CPNJWEJPSA-N	-1	1	409.511	3.306	40	30		HGEBMM
C/N=C1/S/C(=C/c2cc(Cl)cc(I)c2[O-])C(=O)N1C	ZINC000408929869	560655429	/nfs/dbraw/zinc/65/54/29/560655429.db2.gz	PBYDYKXTIHHHTE-QMZAVZIESA-N	-1	1	408.648	3.182	40	30		HGEBMM
COc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1	ZINC000019973516	523548965	/nfs/dbraw/zinc/54/89/65/523548965.db2.gz	PNYNYZSKTBBKQF-IBGZPJMESA-N	-1	1	413.401	3.277	40	30		HGEBMM
O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	ZINC000018158637	560871311	/nfs/dbraw/zinc/87/13/11/560871311.db2.gz	PKWQRVJHDRPRKV-GOSISDBHSA-N	-1	1	402.366	3.168	40	30		HGEBMM
CC(=NNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)[n-]1)c1ccc(F)cc1	ZINC000006854977	568936986	/nfs/dbraw/zinc/93/69/86/568936986.db2.gz	JKBUHEFQZHBNRE-JJFYIABZSA-N	-1	1	413.434	3.484	40	30		HGEBMM
COc1ccccc1[C@@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000020673963	524764340	/nfs/dbraw/zinc/76/43/40/524764340.db2.gz	OYGSXAVWEYXYRN-SFHVURJKSA-N	-1	1	406.486	3.333	40	30		HGEBMM
CCOC(=O)C(=O)C=C(O)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc(OC)cc1	ZINC000100928992	559141856	/nfs/dbraw/zinc/14/18/56/559141856.db2.gz	KSPJIWSOJILAPO-MTGKDYNDSA-N	-1	1	423.421	3.169	40	30		HGEBMM
O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000005483891	560626736	/nfs/dbraw/zinc/62/67/36/560626736.db2.gz	VUAZRNNBDDJLIX-QGZVFWFLSA-N	-1	1	402.366	3.168	40	30		HGEBMM
C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1	ZINC000408552268	557440900	/nfs/dbraw/zinc/44/09/00/557440900.db2.gz	KXCIIQBELIXBMN-UHFFFAOYSA-N	-1	1	415.298	3.475	40	30		HGEBMM
COc1cc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1O	ZINC000102330240	559149839	/nfs/dbraw/zinc/14/98/39/559149839.db2.gz	WNKCIWMDOKAAEA-GOSISDBHSA-N	-1	1	422.485	3.039	40	30		HGEBMM
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673948	526968201	/nfs/dbraw/zinc/96/82/01/526968201.db2.gz	OSCHWBMOYSFWLQ-QGZVFWFLSA-N	-1	1	421.457	3.233	40	30		HGEBMM
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC(=O)[O-]	ZINC000035132612	557401622	/nfs/dbraw/zinc/40/16/22/557401622.db2.gz	LOBZKJGASGFCFC-NOWVYUAUSA-N	-1	1	404.469	3.423	40	30		HGEBMM
CN(C)c1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820016	558290366	/nfs/dbraw/zinc/29/03/66/558290366.db2.gz	PJIATYDHITXICW-LJQANCHMSA-N	-1	1	419.529	3.391	40	30		HGEBMM
COc1cccc(C(=O)CSc2nc(N=NCc3cccc([N+](=O)[O-])c3)n[n-]2)c1	ZINC000020274073	558353196	/nfs/dbraw/zinc/35/31/96/558353196.db2.gz	UHQCRYLNUWPYGN-VXLYETTFSA-N	-1	1	412.431	3.143	40	30		HGEBMM
O=C([O-])CCC(=CNNc1ccc([N+](=O)[O-])cc1)N=Nc1ccc([N+](=O)[O-])cc1	ZINC000104357391	559160625	/nfs/dbraw/zinc/16/06/25/559160625.db2.gz	DDQAWCDWFSMGMY-LMOMHIITSA-N	-1	1	400.351	3.234	40	30		HGEBMM
O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	ZINC000005448871	560626581	/nfs/dbraw/zinc/62/65/81/560626581.db2.gz	PKWQRVJHDRPRKV-SFHVURJKSA-N	-1	1	402.366	3.168	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(OC(C)C)c(Br)c2)C(=O)[N-]C1=S	ZINC000408901926	560651472	/nfs/dbraw/zinc/65/14/72/560651472.db2.gz	IYTPIDGXWZMSEM-XYOKQWHBSA-N	-1	1	409.305	3.049	40	30		HGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1	ZINC000020456475	569018863	/nfs/dbraw/zinc/01/88/63/569018863.db2.gz	YOOCNWIEJAWGGZ-UHFFFAOYSA-N	-1	1	402.472	3.188	40	30		HGEBMM
COc1cc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1O	ZINC000102330235	559149877	/nfs/dbraw/zinc/14/98/77/559149877.db2.gz	WNKCIWMDOKAAEA-SFHVURJKSA-N	-1	1	422.485	3.039	40	30		HGEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccc(C)cc1	ZINC000409066503	560672406	/nfs/dbraw/zinc/67/24/06/560672406.db2.gz	OWYJXTCAMSZVAV-UHFFFAOYSA-N	-1	1	422.506	3.225	40	30		HGEBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1C#N	ZINC000033429634	569350540	/nfs/dbraw/zinc/35/05/40/569350540.db2.gz	VREPCHSGFCPCLY-VQHVLOKHSA-N	-1	1	420.381	3.013	40	30		HGEBMM
CN(C)c1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820018	558290319	/nfs/dbraw/zinc/29/03/19/558290319.db2.gz	PJIATYDHITXICW-IBGZPJMESA-N	-1	1	419.529	3.391	40	30		HGEBMM
O=C(CSc1nnc(NN=Cc2ccco2)[n-]1)Nc1ccccc1Br	ZINC000020508072	558381592	/nfs/dbraw/zinc/38/15/92/558381592.db2.gz	CYHWGRFQYFYMKG-CAOOACKPSA-N	-1	1	421.280	3.337	40	30		HGEBMM
Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)c(C(=O)[O-])c3)C(=O)NC2=S)cc1	ZINC000408758984	559271406	/nfs/dbraw/zinc/27/14/06/559271406.db2.gz	VXZJWGGQBSDPJN-SLSPDHCBSA-N	-1	1	415.858	3.113	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)[N-]C1=S	ZINC000408903702	560652454	/nfs/dbraw/zinc/65/24/54/560652454.db2.gz	WRRLAHKXWIGXRP-XNTDXEJSSA-N	-1	1	411.439	3.284	40	30		HGEBMM
C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1	ZINC000033733520	569351181	/nfs/dbraw/zinc/35/11/81/569351181.db2.gz	VXGOASVMGRVQNS-UHFFFAOYSA-N	-1	1	415.298	3.475	40	30		HGEBMM
C=CCN1C(=O)C(=Cc2ccc(Sc3nc4cc(C)ccc4[nH]3)o2)C(=O)[N-]C1=S	ZINC000408960310	560657869	/nfs/dbraw/zinc/65/78/69/560657869.db2.gz	DPJRQURWMSEGPY-JLHYYAGUSA-N	-1	1	424.507	3.428	40	30		HGEBMM
C=CCN1C(=O)C(=Cc2ccc(Sc3nc4ccc(C)cc4[nH]3)o2)C(=O)[N-]C1=S	ZINC000408960310	560657870	/nfs/dbraw/zinc/65/78/70/560657870.db2.gz	DPJRQURWMSEGPY-JLHYYAGUSA-N	-1	1	424.507	3.428	40	30		HGEBMM
Cc1nc(C(C#N)(C#N)CC(=O)c2ccc([O-])c(O)c2)c(C#N)c2c1CC[C@@H](C)C2	ZINC000095117574	568596477	/nfs/dbraw/zinc/59/64/77/568596477.db2.gz	PELHDYYMPVLPOE-CYBMUJFWSA-N	-1	1	400.438	3.356	40	30		HGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1	ZINC000007361420	569337293	/nfs/dbraw/zinc/33/72/93/569337293.db2.gz	YXOOPOSWBWGOME-UHFFFAOYSA-N	-1	1	416.499	3.297	40	30		HGEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610091	518646974	/nfs/dbraw/zinc/64/69/74/518646974.db2.gz	SBLHGEMEBLAOSS-QGZVFWFLSA-N	-1	1	421.501	3.104	40	30		HGEBMM
O=C([O-])CCC(=CNNc1ccc([N+](=O)[O-])cc1)N=Nc1ccc([N+](=O)[O-])cc1	ZINC000004791961	557598240	/nfs/dbraw/zinc/59/82/40/557598240.db2.gz	DDQAWCDWFSMGMY-OZAAWOPNSA-N	-1	1	400.351	3.234	40	30		HGEBMM
CCOC(=O)C(=O)C=C(O)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(OC)cc1	ZINC000100928994	559141916	/nfs/dbraw/zinc/14/19/16/559141916.db2.gz	KSPJIWSOJILAPO-LVSKKATPSA-N	-1	1	423.421	3.169	40	30		HGEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCC	ZINC000408902148	560651214	/nfs/dbraw/zinc/65/12/14/560651214.db2.gz	KWYKUQIYLYACDA-FOWTUZBSSA-N	-1	1	400.500	3.025	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(Br)c2)C(=O)[N-]C1=S	ZINC000408903490	560652467	/nfs/dbraw/zinc/65/24/67/560652467.db2.gz	YOSYIUNMRWXWFU-VSXLWIIGSA-N	-1	1	423.332	3.439	40	30		HGEBMM
CCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)[N-]C1=S	ZINC000006630142	569074861	/nfs/dbraw/zinc/07/48/61/569074861.db2.gz	YKSSGGLCCDFHNY-YBFXNURJSA-N	-1	1	414.490	3.208	40	30		HGEBMM
CCc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[n-]2)s1	ZINC000020213891	558348051	/nfs/dbraw/zinc/34/80/51/558348051.db2.gz	APNYSUKBJPTIMR-REZTVBANSA-N	-1	1	422.927	3.049	40	30		HGEBMM
CCOc1ccc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N\C2CC2)cc1	ZINC000013095987	558512852	/nfs/dbraw/zinc/51/28/52/558512852.db2.gz	QEKVGVVMFJHTPW-ZSXCPXBISA-N	-1	1	422.510	3.365	40	30		HGEBMM
O=C([O-])CCC(=CNNc1ccc([N+](=O)[O-])cc1)N=Nc1ccc([N+](=O)[O-])cc1	ZINC000104357383	559160606	/nfs/dbraw/zinc/16/06/06/559160606.db2.gz	DDQAWCDWFSMGMY-YEBXKVFRSA-N	-1	1	400.351	3.234	40	30		HGEBMM
C=CCN1C(=O)/C(=C/c2ccc(N(CC)CC)c(Br)c2)C(=O)[N-]C1=S	ZINC000408903276	560652409	/nfs/dbraw/zinc/65/24/09/560652409.db2.gz	WWPBMKOEHOVSJL-JLHYYAGUSA-N	-1	1	422.348	3.108	40	30		HGEBMM
[O-]c1ccc(C=NN2C(=S)N=NC2c2ccccc2)cc1I	ZINC000409056840	560670364	/nfs/dbraw/zinc/67/03/64/560670364.db2.gz	OIMBCGCTBUDOKS-RQZCQDPDSA-N	-1	1	422.251	3.426	40	30		HGEBMM
O=C(NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1)c1cncc([O-])c1	ZINC000012670818	568995841	/nfs/dbraw/zinc/99/58/41/568995841.db2.gz	VMGWSDSNDQJKMS-UHFFFAOYSA-N	-1	1	404.470	3.015	40	30		HGEBMM
COc1ccccc1[C@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000020673960	524819318	/nfs/dbraw/zinc/81/93/18/524819318.db2.gz	OYGSXAVWEYXYRN-GOSISDBHSA-N	-1	1	406.486	3.333	40	30		HGEBMM
COc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1O	ZINC000022607039	525277534	/nfs/dbraw/zinc/27/75/34/525277534.db2.gz	FQURDCZFSNZBNQ-SFHVURJKSA-N	-1	1	422.485	3.039	40	30		HGEBMM
Cc1ccc(C=NNc2nnc(SCC(=O)NCc3ccccc3Cl)[n-]2)o1	ZINC000020407286	558360421	/nfs/dbraw/zinc/36/04/21/558360421.db2.gz	LDXXDQZINZWJAQ-AWQFTUOYSA-N	-1	1	404.883	3.214	40	30		HGEBMM
CCOC(=O)C(C#N)=N[N-]c1cc(Cl)c(NC(=O)c2ccccc2)cc1OC	ZINC000015930855	560857353	/nfs/dbraw/zinc/85/73/53/560857353.db2.gz	BFDFFPYNHPWYSE-LFVJCYFKSA-N	-1	1	400.822	3.455	40	30		HGEBMM
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(I)c1[O-]	ZINC000408977081	571310719	/nfs/dbraw/zinc/31/07/19/571310719.db2.gz	CUCNNCTZZWAVTI-UHFFFAOYSA-N	-1	1	421.238	3.400	40	30		HGEBMM