smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOC[C@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207429	121259798	/nfs/dbraw/zinc/25/97/98/121259798.db2.gz	SDRDOFBLWUPZPX-CQSZACIVSA-N	-1	3	423.535	2.244	50	30		HEEAHM
COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(I)c1[O-]	ZINC000001131221	557198538	/nfs/dbraw/zinc/19/85/38/557198538.db2.gz	WQJXSQPCXHNCEC-GFCCVEGCSA-N	-1	3	402.188	2.222	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl	ZINC000007988714	568966050	/nfs/dbraw/zinc/96/60/50/568966050.db2.gz	IFOIZVLJNVDHNX-UHFFFAOYSA-N	-1	3	407.879	2.492	50	30		HEEAHM
C=CCc1ccc(OCC(=O)Nc2cccc([C@@]3(C)NC(=O)[N-]C3=O)c2)c(OC)c1	ZINC000040110826	519135422	/nfs/dbraw/zinc/13/54/22/519135422.db2.gz	IIUFQEFLVCFVIU-JOCHJYFZSA-N	-1	3	409.442	2.496	50	30		HEEAHM
COc1cc(Br)cc(C=NNc2cn[nH]c(=O)c2Br)c1[O-]	ZINC000011990319	558306407	/nfs/dbraw/zinc/30/64/07/558306407.db2.gz	SMLBYTKOFZRFBH-SYZQJQIISA-N	-1	3	418.045	2.455	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	ZINC000015639246	568957444	/nfs/dbraw/zinc/95/74/44/568957444.db2.gz	BPHFZNDURFKDNO-INIZCTEOSA-N	-1	3	422.485	2.344	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(N(CC)CC)cc1	ZINC000006325588	569043276	/nfs/dbraw/zinc/04/32/76/569043276.db2.gz	GFWBBKGSXNQADS-KRWDZBQOSA-N	-1	3	410.474	2.470	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)n2cc(Cl)ccc2n1	ZINC000019357663	569420250	/nfs/dbraw/zinc/42/02/50/569420250.db2.gz	IURZWDCFKBYVBY-UHFFFAOYSA-N	-1	3	412.833	2.201	50	30		HEEAHM
C=CCOC[C@@H](O)CN(CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207264	518984981	/nfs/dbraw/zinc/98/49/81/518984981.db2.gz	SHLLMLHFHPCQEI-AWEZNQCLSA-N	-1	3	423.535	2.245	50	30		HEEAHM
COc1cc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000005101719	557635834	/nfs/dbraw/zinc/63/58/34/557635834.db2.gz	JTEXOMRXEJFSAL-WSBTXBSGSA-N	-1	3	415.427	2.420	50	30		HEEAHM
C=CCN1c2ccc(Br)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000008843713	571124611	/nfs/dbraw/zinc/12/46/11/571124611.db2.gz	OUUZMRMXKVFKKH-MRXNPFEDSA-N	-1	3	423.292	2.137	50	30		HEEAHM
COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(I)c1[O-]	ZINC000001131224	557198531	/nfs/dbraw/zinc/19/85/31/557198531.db2.gz	WQJXSQPCXHNCEC-LBPRGKRZSA-N	-1	3	402.188	2.222	50	30		HEEAHM
O=C1c2ccccc2C(=O)C(N2CCOCC2)=C1[N-]S(=O)(=O)c1cccs1	ZINC000004940405	559212680	/nfs/dbraw/zinc/21/26/80/559212680.db2.gz	PHJVSDBJGGOOKQ-CYVLTUHYSA-N	-1	3	404.469	2.333	50	30		HEEAHM
COc1ccc(OC)c([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c1	ZINC000018201086	560783201	/nfs/dbraw/zinc/78/32/01/560783201.db2.gz	AUTPPVBQWBSNNM-HNNXBMFYSA-N	-1	3	403.394	2.245	50	30		HEEAHM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NC[C@H]2CCCN2CC)c1=O	ZINC000101351084	560793385	/nfs/dbraw/zinc/79/33/85/560793385.db2.gz	WFLQHZCLARWZPG-CQSZACIVSA-N	-1	3	415.490	2.124	50	30		HEEAHM
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21	ZINC000001873985	569056826	/nfs/dbraw/zinc/05/68/26/569056826.db2.gz	JCZMQBVWAHPJDX-BHGWPJFGSA-N	-1	3	402.414	2.376	50	30		HEEAHM
CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)CCC#N)cc2c1[O-]	ZINC000004660958	558873659	/nfs/dbraw/zinc/87/36/59/558873659.db2.gz	CVQZZDUAEKJCHB-UHFFFAOYSA-N	-1	3	418.519	2.324	50	30		HEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2	ZINC000046074516	568426995	/nfs/dbraw/zinc/42/69/95/568426995.db2.gz	KLIXEGCMRIVURV-LLVKDONJSA-N	-1	3	416.459	2.130	50	30		HEEAHM
COc1ccc([C@H](NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c2nccn2C)cc1	ZINC000012541121	568848351	/nfs/dbraw/zinc/84/83/51/568848351.db2.gz	SNBDKIVMXWFNKY-NRFANRHFSA-N	-1	3	419.485	2.444	50	30		HEEAHM
CS(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc32)c1	ZINC000015279210	568869346	/nfs/dbraw/zinc/86/93/46/568869346.db2.gz	WLQMCNRTNXXOQI-UHFFFAOYSA-N	-1	3	413.411	2.471	50	30		HEEAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2sccc2C#N)cc1	ZINC000012637828	569402306	/nfs/dbraw/zinc/40/23/06/569402306.db2.gz	QJOWMHRFRBWWOQ-VQHVLOKHSA-N	-1	3	419.484	2.000	50	30		HEEAHM
COc1ccc(C([O-])=C2[C@]3(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@]23C#N)cc1	ZINC000035323492	523778518	/nfs/dbraw/zinc/77/85/18/523778518.db2.gz	VIVHBVHMYYNJPX-MISYRCLQSA-N	-1	3	422.445	2.377	50	30		HEEAHM
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O	ZINC000103383624	569047987	/nfs/dbraw/zinc/04/79/87/569047987.db2.gz	YVCSNQGOMUOWQJ-UHFFFAOYSA-N	-1	3	417.447	2.394	50	30		HEEAHM
C=CCC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207180	518716526	/nfs/dbraw/zinc/71/65/26/518716526.db2.gz	XGGJUFZDPTZKDN-CQSZACIVSA-N	-1	3	423.535	2.245	50	30		HEEAHM
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3CC3)o2)cc1	ZINC000002720184	557746724	/nfs/dbraw/zinc/74/67/24/557746724.db2.gz	VSLXTCPCDWWOCN-UHFFFAOYSA-N	-1	3	414.447	2.017	50	30		HEEAHM
CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)N[O-]	ZINC000000580328	558828028	/nfs/dbraw/zinc/82/80/28/558828028.db2.gz	YKPYIPVDTNNYCN-INIZCTEOSA-N	-1	3	423.516	2.264	50	30	investigational	HEEAHM
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1c([O-])coc1Nc1ccccc1	ZINC000100719362	559259788	/nfs/dbraw/zinc/25/97/88/559259788.db2.gz	OMAUASVWTHGXSX-UHFFFAOYSA-N	-1	3	412.354	2.428	50	30		HEEAHM
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000011906467	559266734	/nfs/dbraw/zinc/26/67/34/559266734.db2.gz	FZKXRBKCVOTOQU-UHFFFAOYSA-N	-1	3	419.484	2.042	50	30		HEEAHM
COc1ccc(-c2n[nH]cc2C=N[N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1	ZINC000032575622	523181056	/nfs/dbraw/zinc/18/10/56/523181056.db2.gz	RADJGKMLUKVFSX-MTJSOVHGSA-N	-1	3	416.459	2.415	50	30		HEEAHM
COc1ccc(C([O-])=C(C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1	ZINC000032682225	523777482	/nfs/dbraw/zinc/77/74/82/523777482.db2.gz	YDMUHDKJWQYEOW-QGZVFWFLSA-N	-1	3	422.466	2.454	50	30		HEEAHM
COc1cc(/C=N\N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000013658623	558559339	/nfs/dbraw/zinc/55/93/39/558559339.db2.gz	JTEXOMRXEJFSAL-SLQXVDORSA-N	-1	3	415.427	2.420	50	30		HEEAHM
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1	ZINC000011450345	559076623	/nfs/dbraw/zinc/07/66/23/559076623.db2.gz	LBFGXRGHKFXZBJ-AWEZNQCLSA-N	-1	3	419.528	2.357	50	30		HEEAHM
COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCC(=O)Nc1cccc(C)c1	ZINC000011905651	559266514	/nfs/dbraw/zinc/26/65/14/559266514.db2.gz	DSEXICRDMQXUBT-SSDVNMTOSA-N	-1	3	422.445	2.254	50	30		HEEAHM
N#Cc1c2c(sc1[N-]C(=O)c1cc(S(=O)(=O)N3CCOCC3)cs1)CCC2	ZINC000016651181	569062665	/nfs/dbraw/zinc/06/26/65/569062665.db2.gz	YTGIFYCYORKCJL-UHFFFAOYSA-N	-1	3	423.541	2.443	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccccc1OC(F)F	ZINC000028466712	518972353	/nfs/dbraw/zinc/97/23/53/518972353.db2.gz	CMHBGABFJZBQCZ-ZDUSSCGKSA-N	-1	3	405.357	2.225	50	30		HEEAHM
C=CCOC(=O)c1sc2[n-]c(CN3CCC(C(=O)OCC)CC3)nc(=O)c2c1C	ZINC000036204265	518980981	/nfs/dbraw/zinc/98/09/81/518980981.db2.gz	AWUXFGYOHKMPAK-UHFFFAOYSA-N	-1	3	419.503	2.411	50	30		HEEAHM
O=C1CCCC2=C1[C@@H](c1cc(Br)ccc1O)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018199489	560783692	/nfs/dbraw/zinc/78/36/92/560783692.db2.gz	HWRXXUHZVPCQGZ-GFCCVEGCSA-N	-1	3	404.220	2.096	50	30		HEEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c([O-])c1	ZINC000020309827	568598397	/nfs/dbraw/zinc/59/83/97/568598397.db2.gz	FVLYBZOUFBIIJE-LJQANCHMSA-N	-1	3	411.458	2.326	50	30		HEEAHM
N#CCC(=O)[N-]N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O	ZINC000095470772	568626187	/nfs/dbraw/zinc/62/61/87/568626187.db2.gz	RWOUFDVQQPQJLU-UHFFFAOYSA-N	-1	3	403.148	2.051	50	30		HEEAHM
O=C(N=C1C=CC(=C([O-])N=c2[nH]c3ccccc3[nH]2)C=C1)N[C@@H]1CCS(=O)(=O)C1	ZINC000334158263	568862948	/nfs/dbraw/zinc/86/29/48/568862948.db2.gz	CEBVAKJXUKBLLK-CQSZACIVSA-N	-1	3	413.459	2.208	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(C(=O)NCc2ccccc2)CC1	ZINC000009980659	571293399	/nfs/dbraw/zinc/29/33/99/571293399.db2.gz	KGHZSXHOFBTKSK-UHFFFAOYSA-N	-1	3	420.513	2.351	50	30		HEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2	ZINC000046074519	568427078	/nfs/dbraw/zinc/42/70/78/568427078.db2.gz	KLIXEGCMRIVURV-NSHDSACASA-N	-1	3	416.459	2.130	50	30		HEEAHM
CC([O-])=C1C=CC(=NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)C=C1	ZINC000334158231	568862923	/nfs/dbraw/zinc/86/29/23/568862923.db2.gz	ZZYJKWCLPFZYFR-SFHVURJKSA-N	-1	3	421.496	2.187	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1cccs1)N1CCOCC1	ZINC000013011471	569406640	/nfs/dbraw/zinc/40/66/40/569406640.db2.gz	RKARFUDPULXGRJ-SFHVURJKSA-N	-1	3	414.531	2.047	50	30		HEEAHM
NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1cc([N+](=O)[O-])ccc1Br	ZINC000100426039	559200022	/nfs/dbraw/zinc/20/00/22/559200022.db2.gz	YWUKMLLHEDOAOG-CPNJWEJPSA-N	-1	3	403.196	2.444	50	30		HEEAHM
Cc1ccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)N[O-])cc1	ZINC000004270219	568823235	/nfs/dbraw/zinc/82/32/35/568823235.db2.gz	PCZUXLGWCQPEEQ-UHFFFAOYSA-N	-1	3	403.489	2.165	50	30		HEEAHM
COc1cc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000004159203	568917218	/nfs/dbraw/zinc/91/72/18/568917218.db2.gz	JTEXOMRXEJFSAL-LXPLJANVSA-N	-1	3	415.427	2.420	50	30		HEEAHM
COc1ccc(CN(C)C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(OC)c1OC	ZINC000012889603	569019890	/nfs/dbraw/zinc/01/98/90/569019890.db2.gz	RAFQCOUHRBEISX-UHFFFAOYSA-N	-1	3	413.474	2.480	50	30		HEEAHM
NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1cc([N+](=O)[O-])ccc1Br	ZINC000252640751	569317797	/nfs/dbraw/zinc/31/77/97/569317797.db2.gz	YWUKMLLHEDOAOG-UHFFFAOYSA-N	-1	3	403.196	2.444	50	30		HEEAHM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000012979093	569405762	/nfs/dbraw/zinc/40/57/62/569405762.db2.gz	WMMFIUPYZKWOMT-FQEVSTJZSA-N	-1	3	420.469	2.178	50	30		HEEAHM
C=CCN1c2ccc(Br)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000008843714	571124670	/nfs/dbraw/zinc/12/46/70/571124670.db2.gz	OUUZMRMXKVFKKH-INIZCTEOSA-N	-1	3	423.292	2.137	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OC(F)F)cc1	ZINC000015230827	518972911	/nfs/dbraw/zinc/97/29/11/518972911.db2.gz	HHZLEXGIQMWAAA-ZDUSSCGKSA-N	-1	3	405.357	2.225	50	30		HEEAHM
COc1cccc(C([O-])=Cc2nc3ccc(C(=O)N4CCOCC4)cc3[nH]c2=O)c1	ZINC000085958865	568735933	/nfs/dbraw/zinc/73/59/33/568735933.db2.gz	MSSWXXLBXBVZSQ-UYRXBGFRSA-N	-1	3	407.426	2.298	50	30		HEEAHM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl	ZINC000012760024	568943905	/nfs/dbraw/zinc/94/39/05/568943905.db2.gz	GJRNDUISAYOONS-NSHDSACASA-N	-1	3	421.862	2.304	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OCC)c(OC)c1	ZINC000032655070	518972827	/nfs/dbraw/zinc/97/28/27/518972827.db2.gz	WNLVKSIRMGJJIW-MRXNPFEDSA-N	-1	3	413.430	2.031	50	30		HEEAHM
COc1cccc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c1OC	ZINC000018201085	560783221	/nfs/dbraw/zinc/78/32/21/560783221.db2.gz	NJXNRPXNQSPZKM-CQSZACIVSA-N	-1	3	403.394	2.245	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(Br)cc1	ZINC000012377512	568551973	/nfs/dbraw/zinc/55/19/73/568551973.db2.gz	YRYJXNDVKWRFKL-ZDUSSCGKSA-N	-1	3	418.247	2.386	50	30		HEEAHM
COc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1OC	ZINC000000626233	569060203	/nfs/dbraw/zinc/06/02/03/569060203.db2.gz	IRJNFFXALBFQFE-HNNXBMFYSA-N	-1	3	403.394	2.245	50	30	biogenic	HEEAHM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000012979091	569405724	/nfs/dbraw/zinc/40/57/24/569405724.db2.gz	WMMFIUPYZKWOMT-HXUWFJFHSA-N	-1	3	420.469	2.178	50	30		HEEAHM
O=C([N-]NS(=O)(=O)C[C@H]1CCN(C(=O)OCc2ccccc2)C1)c1ccccc1	ZINC000328595877	569415991	/nfs/dbraw/zinc/41/59/91/569415991.db2.gz	IHGJSJIWIIDEBD-KRWDZBQOSA-N	-1	3	417.487	2.484	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(Br)cc1	ZINC000012377511	568551941	/nfs/dbraw/zinc/55/19/41/568551941.db2.gz	YRYJXNDVKWRFKL-CYBMUJFWSA-N	-1	3	418.247	2.386	50	30		HEEAHM
O=C(N=C1C=CC(=C([O-])N=c2[nH]c3ccccc3[nH]2)C=C1)N[C@H]1CCS(=O)(=O)C1	ZINC000334158262	568862955	/nfs/dbraw/zinc/86/29/55/568862955.db2.gz	CEBVAKJXUKBLLK-AWEZNQCLSA-N	-1	3	413.459	2.208	50	30		HEEAHM
N#Cc1cccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccccc3F)s2)c1	ZINC000064991796	569149150	/nfs/dbraw/zinc/14/91/50/569149150.db2.gz	DENWLPSYMNMUJF-UHFFFAOYSA-N	-1	3	417.447	2.280	50	30		HEEAHM
COc1ccc(C([O-])=C(C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1	ZINC000032682223	523775994	/nfs/dbraw/zinc/77/59/94/523775994.db2.gz	YDMUHDKJWQYEOW-KRWDZBQOSA-N	-1	3	422.466	2.454	50	30		HEEAHM
COc1ccc(NC(=N)Nc2nc(CSc3nnc(C)s3)cc(=O)[n-]2)cc1	ZINC000003770907	557498589	/nfs/dbraw/zinc/49/85/89/557498589.db2.gz	ZSPLVCOBGUAUGK-UHFFFAOYSA-N	-1	3	403.493	2.289	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1	ZINC000010968741	558622510	/nfs/dbraw/zinc/62/25/10/558622510.db2.gz	DXVMHHJYEDHEEK-ZDUSSCGKSA-N	-1	3	401.488	2.077	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	ZINC000010968743	558622530	/nfs/dbraw/zinc/62/25/30/558622530.db2.gz	DXVMHHJYEDHEEK-CYBMUJFWSA-N	-1	3	401.488	2.077	50	30		HEEAHM
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)[N-]C1=NCCS1	ZINC000004736038	559034902	/nfs/dbraw/zinc/03/49/02/559034902.db2.gz	WSOIFNVNZBTAOA-UHFFFAOYSA-N	-1	3	403.533	2.375	50	30		HEEAHM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)ccc1Cl	ZINC000012850022	569010369	/nfs/dbraw/zinc/01/03/69/569010369.db2.gz	XEYOGZRTUGHOGY-LLVKDONJSA-N	-1	3	421.862	2.304	50	30		HEEAHM
COc1cc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000001780103	569052660	/nfs/dbraw/zinc/05/26/60/569052660.db2.gz	JTEXOMRXEJFSAL-MYJMOVOVSA-N	-1	3	415.427	2.420	50	30		HEEAHM
O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1nnc(C(F)(F)F)[n-]1	ZINC000071285653	569252177	/nfs/dbraw/zinc/25/21/77/569252177.db2.gz	HYHUWIRYJNWUJT-UHFFFAOYSA-N	-1	3	415.351	2.082	50	30		HEEAHM
O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1nc(C(F)(F)F)n[n-]1	ZINC000071285653	569252179	/nfs/dbraw/zinc/25/21/79/569252179.db2.gz	HYHUWIRYJNWUJT-UHFFFAOYSA-N	-1	3	415.351	2.082	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F	ZINC000009963431	571292959	/nfs/dbraw/zinc/29/29/59/571292959.db2.gz	WOWUMHUTULAUBX-UHFFFAOYSA-N	-1	3	420.391	2.310	50	30		HEEAHM
Cc1cc(N2CCN(C(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)CC2)nc(C(C)C)n1	ZINC000012753513	132366586	/nfs/dbraw/zinc/36/65/86/132366586.db2.gz	ZEHIBNGPMIZHLQ-UHFFFAOYSA-N	-1	3	422.533	2.367	50	30		HEEAHM
N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCCN(c4ncccn4)CC3)c2c1	ZINC000105827530	560877679	/nfs/dbraw/zinc/87/76/79/560877679.db2.gz	BYMSUJVSZHQVQG-LJQANCHMSA-N	-1	3	406.446	2.198	50	30		HEEAHM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl	ZINC000012760030	568944036	/nfs/dbraw/zinc/94/40/36/568944036.db2.gz	GJRNDUISAYOONS-LLVKDONJSA-N	-1	3	421.862	2.304	50	30		HEEAHM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl	ZINC000012850032	569010357	/nfs/dbraw/zinc/01/03/57/569010357.db2.gz	SJVRVCODESNYMR-LLVKDONJSA-N	-1	3	421.862	2.304	50	30		HEEAHM
C=CCOC[C@@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207428	518981227	/nfs/dbraw/zinc/98/12/27/518981227.db2.gz	SDRDOFBLWUPZPX-AWEZNQCLSA-N	-1	3	423.535	2.244	50	30		HEEAHM
CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCC#Cc1ccccc1	ZINC000032899008	525595157	/nfs/dbraw/zinc/59/51/57/525595157.db2.gz	OHTRMJQBTCOXCS-SFHVURJKSA-N	-1	3	420.531	2.394	50	30		HEEAHM
CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)cc1	ZINC000011904238	559265902	/nfs/dbraw/zinc/26/59/02/559265902.db2.gz	CWKZOTDGISPGNM-UHFFFAOYSA-N	-1	3	418.453	2.453	50	30		HEEAHM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl	ZINC000012850027	569010363	/nfs/dbraw/zinc/01/03/63/569010363.db2.gz	SJVRVCODESNYMR-NSHDSACASA-N	-1	3	421.862	2.304	50	30		HEEAHM
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3c([O-])ccc4ccncc43)CC2)cc1	ZINC000012914218	569022131	/nfs/dbraw/zinc/02/21/31/569022131.db2.gz	BBCZWXGWOVBQPV-UHFFFAOYSA-N	-1	3	408.483	2.319	50	30		HEEAHM
COc1cc(C=NN=C2SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000252615591	569301204	/nfs/dbraw/zinc/30/12/04/569301204.db2.gz	JTEXOMRXEJFSAL-INIZCTEOSA-N	-1	3	415.427	2.420	50	30		HEEAHM
C=CCOC[C@H](O)CN(CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207265	518991555	/nfs/dbraw/zinc/99/15/55/518991555.db2.gz	SHLLMLHFHPCQEI-CQSZACIVSA-N	-1	3	423.535	2.245	50	30		HEEAHM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NC[C@@H]2CCCN2CC)c1=O	ZINC000101351086	560793368	/nfs/dbraw/zinc/79/33/68/560793368.db2.gz	WFLQHZCLARWZPG-AWEZNQCLSA-N	-1	3	415.490	2.124	50	30		HEEAHM
O=c1[nH]c2c3cc(Br)ccc3[nH]c2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000009169830	571233453	/nfs/dbraw/zinc/23/34/53/571233453.db2.gz	YWZODAZIFNPKFE-FBCYGCLPSA-N	-1	3	415.203	2.227	50	30		HEEAHM
COc1ccc(C([O-])=C2[C@@]3(C#N)[C@]2(C#N)C(N)=NC3(ON=C(C)C)ON=C(C)C)cc1	ZINC000015109739	558723609	/nfs/dbraw/zinc/72/36/09/558723609.db2.gz	VIVHBVHMYYNJPX-HOJAQTOUSA-N	-1	3	422.445	2.377	50	30		HEEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2cc(OC)c(OC)c(OC)c2)c1	ZINC000017093894	558822291	/nfs/dbraw/zinc/82/22/91/558822291.db2.gz	DBOMQHDQNMTKHF-NDENLUEZSA-N	-1	3	424.475	2.432	50	30		HEEAHM
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1cccc(C#N)c1	ZINC000011906465	559266744	/nfs/dbraw/zinc/26/67/44/559266744.db2.gz	AFFYUVPOFBPFIH-UHFFFAOYSA-N	-1	3	419.484	2.042	50	30		HEEAHM
COc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1OC	ZINC000000626231	569060189	/nfs/dbraw/zinc/06/01/89/569060189.db2.gz	IRJNFFXALBFQFE-OAHLLOKOSA-N	-1	3	403.394	2.245	50	30	biogenic	HEEAHM
COc1cc(Br)cc(C=NNc2cn[nH]c(=O)c2Br)c1[O-]	ZINC000245241884	571220508	/nfs/dbraw/zinc/22/05/08/571220508.db2.gz	SMLBYTKOFZRFBH-UHFFFAOYSA-N	-1	3	418.045	2.455	50	30		HEEAHM
CS(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c1	ZINC000009442310	571259337	/nfs/dbraw/zinc/25/93/37/571259337.db2.gz	KASQTEYWVPAOJM-UHFFFAOYSA-N	-1	3	419.484	2.469	50	30		HEEAHM
C=CCc1ccc(OCC(=O)Nc2cccc([C@]3(C)NC(=O)[N-]C3=O)c2)c(OC)c1	ZINC000040110824	519136018	/nfs/dbraw/zinc/13/60/18/519136018.db2.gz	IIUFQEFLVCFVIU-QFIPXVFZSA-N	-1	3	409.442	2.496	50	30		HEEAHM
COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1[O-]	ZINC000001134413	557200278	/nfs/dbraw/zinc/20/02/78/557200278.db2.gz	MVCOGTRDRIIDQJ-GFCCVEGCSA-N	-1	3	418.256	2.387	50	30		HEEAHM
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1	ZINC000011450348	559076636	/nfs/dbraw/zinc/07/66/36/559076636.db2.gz	LBFGXRGHKFXZBJ-CQSZACIVSA-N	-1	3	419.528	2.357	50	30		HEEAHM
C=CCN1C(=O)N/C(=C/c2cc(I)c([O-])c(OCC)c2)C1=O	ZINC000004690523	568419211	/nfs/dbraw/zinc/41/92/11/568419211.db2.gz	WODARCYSMDMNOC-YRNVUSSQSA-N	-1	3	414.199	2.474	50	30		HEEAHM
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1	ZINC000003481903	568908444	/nfs/dbraw/zinc/90/84/44/568908444.db2.gz	VTXXMYGYOYORFA-UHFFFAOYSA-N	-1	3	422.890	2.278	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1cccs1)N1CCOCC1	ZINC000013011470	569406627	/nfs/dbraw/zinc/40/66/27/569406627.db2.gz	RKARFUDPULXGRJ-GOSISDBHSA-N	-1	3	414.531	2.047	50	30		HEEAHM
COc1ccc(Br)cc1S(=O)(=O)[N-]CCNc1ncccc1C#N	ZINC000032932850	523508685	/nfs/dbraw/zinc/50/86/85/523508685.db2.gz	MLYCNAIBTYCXNR-UHFFFAOYSA-N	-1	3	411.281	2.115	50	30		HEEAHM
COc1cc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000005101717	557635771	/nfs/dbraw/zinc/63/57/71/557635771.db2.gz	JTEXOMRXEJFSAL-XCERJLNCSA-N	-1	3	415.427	2.420	50	30		HEEAHM
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2cc(Cl)ccc2OC)[n-]c1=O	ZINC000016995452	558811305	/nfs/dbraw/zinc/81/13/05/558811305.db2.gz	YQONOIQZJOHZIW-UHFFFAOYSA-N	-1	3	407.858	2.294	50	30		HEEAHM
O=C(CC1=C(c2ccccc2)CCC1=O)NCCn1[n-]c(=O)c2ccccc2c1=O	ZINC000670453275	568928826	/nfs/dbraw/zinc/92/88/26/568928826.db2.gz	FFGKGIRQBFWUIR-UHFFFAOYSA-N	-1	3	403.438	2.425	50	30		HEEAHM
C=CCOC(=O)c1sc2[n-]c(CN(CC(C)C)C[C@H](O)COC)nc(=O)c2c1C	ZINC000036207342	518979687	/nfs/dbraw/zinc/97/96/87/518979687.db2.gz	GTHIREOOIALRNJ-AWEZNQCLSA-N	-1	3	423.535	2.101	50	30		HEEAHM
COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1[O-]	ZINC000001134414	557200248	/nfs/dbraw/zinc/20/02/48/557200248.db2.gz	MVCOGTRDRIIDQJ-LBPRGKRZSA-N	-1	3	418.256	2.387	50	30		HEEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c([O-])c1	ZINC000020309771	568598259	/nfs/dbraw/zinc/59/82/59/568598259.db2.gz	GHSBJLMPUQNGIC-LJQANCHMSA-N	-1	3	411.458	2.326	50	30		HEEAHM
COc1cc(C=NN=C2SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000252615592	569301241	/nfs/dbraw/zinc/30/12/41/569301241.db2.gz	JTEXOMRXEJFSAL-MRXNPFEDSA-N	-1	3	415.427	2.420	50	30		HEEAHM
O=C([N-]NS(=O)(=O)C[C@@H]1CCN(C(=O)OCc2ccccc2)C1)c1ccccc1	ZINC000328595878	569416048	/nfs/dbraw/zinc/41/60/48/569416048.db2.gz	IHGJSJIWIIDEBD-QGZVFWFLSA-N	-1	3	417.487	2.484	50	30		HEEAHM
COc1ccc([C@@H](NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c2nccn2C)cc1	ZINC000012541119	568848340	/nfs/dbraw/zinc/84/83/40/568848340.db2.gz	SNBDKIVMXWFNKY-OAQYLSRUSA-N	-1	3	419.485	2.444	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1OC(F)F	ZINC000028466707	518972886	/nfs/dbraw/zinc/97/28/86/518972886.db2.gz	CMHBGABFJZBQCZ-CYBMUJFWSA-N	-1	3	405.357	2.225	50	30		HEEAHM
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1	ZINC000013005792	558501992	/nfs/dbraw/zinc/50/19/92/558501992.db2.gz	OBLCTICGXVDXOH-UHFFFAOYSA-N	-1	3	407.471	2.496	50	30		HEEAHM
COc1cccc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c1OC	ZINC000018201083	560783189	/nfs/dbraw/zinc/78/31/89/560783189.db2.gz	NJXNRPXNQSPZKM-AWEZNQCLSA-N	-1	3	403.394	2.245	50	30		HEEAHM
COc1ccc(OC)c([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c1	ZINC000018201088	569387401	/nfs/dbraw/zinc/38/74/01/569387401.db2.gz	AUTPPVBQWBSNNM-OAHLLOKOSA-N	-1	3	403.394	2.245	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(NC(=O)c2ccccc2)CC1	ZINC000010782057	558452486	/nfs/dbraw/zinc/45/24/86/558452486.db2.gz	ISMUHQHPRZDIJQ-UHFFFAOYSA-N	-1	3	406.486	2.217	50	30		HEEAHM
COCCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21	ZINC000005063860	559239634	/nfs/dbraw/zinc/23/96/34/559239634.db2.gz	GRNDLDYDHPFULR-WYMPLXKRSA-N	-1	3	404.430	2.131	50	30		HEEAHM
Cc1ccc(Cn2c(=O)c3c(nc(/N=C/c4ccccc4[O-])n3C)n(C)c2=O)cc1	ZINC000101210798	560790102	/nfs/dbraw/zinc/79/01/02/560790102.db2.gz	QZWTXTSQBCLCNV-FSJBWODESA-N	-1	3	403.442	2.247	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(N(CC)CC)cc1	ZINC000006325594	569043273	/nfs/dbraw/zinc/04/32/73/569043273.db2.gz	GFWBBKGSXNQADS-QGZVFWFLSA-N	-1	3	410.474	2.470	50	30		HEEAHM
C=CCC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207181	518724324	/nfs/dbraw/zinc/72/43/24/518724324.db2.gz	XGGJUFZDPTZKDN-AWEZNQCLSA-N	-1	3	423.535	2.245	50	30		HEEAHM
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018199490	560783704	/nfs/dbraw/zinc/78/37/04/560783704.db2.gz	HWRXXUHZVPCQGZ-LBPRGKRZSA-N	-1	3	404.220	2.096	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	ZINC000015639247	568957440	/nfs/dbraw/zinc/95/74/40/568957440.db2.gz	BPHFZNDURFKDNO-MRXNPFEDSA-N	-1	3	422.485	2.344	50	30		HEEAHM
CC([O-])=C1C=CC(=NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)C=C1	ZINC000334158230	569051510	/nfs/dbraw/zinc/05/15/10/569051510.db2.gz	ZZYJKWCLPFZYFR-GOSISDBHSA-N	-1	3	421.496	2.187	50	30		HEEAHM
CC[C@@]1(C)NC(=O)N([N-]C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C1=O	ZINC000027870061	569400401	/nfs/dbraw/zinc/40/04/01/569400401.db2.gz	HWXWFTMCJUCXJH-OAHLLOKOSA-N	-1	3	415.397	2.124	50	30		HEEAHM
COc1cc(Br)cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1[O-]	ZINC000001185740	557233574	/nfs/dbraw/zinc/23/35/74/557233574.db2.gz	RNMXSXAXCLYXAC-CAOOACKPSA-N	-1	3	410.249	2.236	50	30		HEEAHM
N=C(Nc1ccccc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1	ZINC000001869127	557293280	/nfs/dbraw/zinc/29/32/80/557293280.db2.gz	REBKNJAARCSCLL-UHFFFAOYSA-N	-1	3	419.474	2.096	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C(=O)c2nccn2C)cc1	ZINC000023326368	559125908	/nfs/dbraw/zinc/12/59/08/559125908.db2.gz	PQIDWXJQVJCMKR-UHFFFAOYSA-N	-1	3	403.442	2.399	50	30		HEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)c1ccc2c(c1)OCCCO2	ZINC000007210133	569228677	/nfs/dbraw/zinc/22/86/77/569228677.db2.gz	OIJRGDPLNSHFAE-UHFFFAOYSA-N	-1	3	410.426	2.383	50	30		HEEAHM
Cc1ccc(S(=O)(=O)N=C([O-])NCCN2CCN(Cc3ccccc3)CC2)cc1	ZINC000019834839	569363387	/nfs/dbraw/zinc/36/33/87/569363387.db2.gz	IUHOWFVMZUHIQA-UHFFFAOYSA-N	-1	3	416.547	2.005	50	30		HEEAHM
Cc1ccc(S(=O)([O-])=NC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1	ZINC000019834839	569363388	/nfs/dbraw/zinc/36/33/88/569363388.db2.gz	IUHOWFVMZUHIQA-UHFFFAOYSA-N	-1	3	416.547	2.005	50	30		HEEAHM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1	ZINC000019834839	569363389	/nfs/dbraw/zinc/36/33/89/569363389.db2.gz	IUHOWFVMZUHIQA-UHFFFAOYSA-N	-1	3	416.547	2.005	50	30		HEEAHM
CC[C@]1(C)NC(=O)N([N-]C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C1=O	ZINC000027870069	569400449	/nfs/dbraw/zinc/40/04/49/569400449.db2.gz	HWXWFTMCJUCXJH-HNNXBMFYSA-N	-1	3	415.397	2.124	50	30		HEEAHM
C=CCOc1cccc(-c2nnc(CCC(=O)NCCN3CCCCC3)c(=O)[n-]2)c1	ZINC000034764668	519051933	/nfs/dbraw/zinc/05/19/33/519051933.db2.gz	AKSYUDTXLHLOKX-UHFFFAOYSA-N	-1	3	411.506	2.344	50	30		HEEAHM
N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCCN(c4ncccn4)CC3)c2c1	ZINC000040267319	526475164	/nfs/dbraw/zinc/47/51/64/526475164.db2.gz	BYMSUJVSZHQVQG-IBGZPJMESA-N	-1	3	406.446	2.198	50	30		HEEAHM
C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1ccccc1[O-]	ZINC000006747380	568968656	/nfs/dbraw/zinc/96/86/56/568968656.db2.gz	YROZGIJITNXWAL-UHFFFAOYSA-N	-1	3	416.503	2.340	50	30		HEEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000001258747	557252138	/nfs/dbraw/zinc/25/21/38/557252138.db2.gz	LBABPDKZTHPJLP-MRXNPFEDSA-N	-1	3	406.847	2.476	50	30		HEEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000001258747	557252140	/nfs/dbraw/zinc/25/21/40/557252140.db2.gz	LBABPDKZTHPJLP-MRXNPFEDSA-N	-1	3	406.847	2.476	50	30		HEEAHM
CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCC3)c([O-])c2c1	ZINC000004687669	558898440	/nfs/dbraw/zinc/89/84/40/558898440.db2.gz	PNTVRTKMVPCHNC-UHFFFAOYSA-N	-1	3	416.503	2.125	50	30		HEEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c([O-])c1	ZINC000020309830	568598544	/nfs/dbraw/zinc/59/85/44/568598544.db2.gz	FVLYBZOUFBIIJE-IBGZPJMESA-N	-1	3	411.458	2.326	50	30		HEEAHM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)ccc1Cl	ZINC000012850016	569010375	/nfs/dbraw/zinc/01/03/75/569010375.db2.gz	XEYOGZRTUGHOGY-NSHDSACASA-N	-1	3	421.862	2.304	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OCC)c(OC)c1	ZINC000032655071	518972099	/nfs/dbraw/zinc/97/20/99/518972099.db2.gz	WNLVKSIRMGJJIW-INIZCTEOSA-N	-1	3	413.430	2.031	50	30		HEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OC(F)F)cc1	ZINC000015230826	518972243	/nfs/dbraw/zinc/97/22/43/518972243.db2.gz	HHZLEXGIQMWAAA-CYBMUJFWSA-N	-1	3	405.357	2.225	50	30		HEEAHM
C=CCOC(=O)c1sc2[n-]c(CN(CC(C)C)C[C@@H](O)COC)nc(=O)c2c1C	ZINC000036207343	518978603	/nfs/dbraw/zinc/97/86/03/518978603.db2.gz	GTHIREOOIALRNJ-CQSZACIVSA-N	-1	3	423.535	2.101	50	30		HEEAHM
CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCC#Cc1ccccc1	ZINC000032899007	525555989	/nfs/dbraw/zinc/55/59/89/525555989.db2.gz	OHTRMJQBTCOXCS-GOSISDBHSA-N	-1	3	420.531	2.394	50	30		HEEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000001258740	557252127	/nfs/dbraw/zinc/25/21/27/557252127.db2.gz	LBABPDKZTHPJLP-INIZCTEOSA-N	-1	3	406.847	2.476	50	30		HEEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000001258740	557252129	/nfs/dbraw/zinc/25/21/29/557252129.db2.gz	LBABPDKZTHPJLP-INIZCTEOSA-N	-1	3	406.847	2.476	50	30		HEEAHM
COc1cc(/C=N\N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O	ZINC000013658626	558559317	/nfs/dbraw/zinc/55/93/17/558559317.db2.gz	JTEXOMRXEJFSAL-MMKDBCOBSA-N	-1	3	415.427	2.420	50	30		HEEAHM
N#Cc1ccc(S(=O)(=O)N2CCc3c(=O)[n-]c(-c4ccc(F)cc4)nc3C2)cc1	ZINC000097125723	558996005	/nfs/dbraw/zinc/99/60/05/558996005.db2.gz	PJTVHGKCADCAGR-UHFFFAOYSA-N	-1	3	410.430	2.195	50	30		HEEAHM
Cc1nn(-c2ncccn2)c([N-]S(=O)(=O)c2cccc(C#N)c2)c1Br	ZINC000097162349	558998141	/nfs/dbraw/zinc/99/81/41/558998141.db2.gz	HYAIGASXHUMAGK-UHFFFAOYSA-N	-1	3	419.264	2.406	50	30		HEEAHM
C#CCN(c1nccs1)S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1	ZINC000095448010	568612482	/nfs/dbraw/zinc/61/24/82/568612482.db2.gz	GOGCSJHDSADCAD-UHFFFAOYSA-N	-1	3	417.509	2.262	50	30		HEEAHM
CN1CCN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1	ZINC000020131547	568589651	/nfs/dbraw/zinc/58/96/51/568589651.db2.gz	XDHILMUPVKDJAZ-SILNSSARSA-N	-1	3	417.512	2.248	50	30		HEEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c([O-])c1	ZINC000020309773	568598244	/nfs/dbraw/zinc/59/82/44/568598244.db2.gz	GHSBJLMPUQNGIC-IBGZPJMESA-N	-1	3	411.458	2.326	50	30		HEEAHM