smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C/N=C(\[N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1	ZINC000002235782	204029842	/nfs/dbraw/zinc/02/98/42/204029842.db2.gz	WDFYTWKFORQRRZ-UHFFFAOYSA-N	-2	3	370.789	2.289	50	30		FEEAHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)C1CCCCC1	ZINC000058071499	525402072	/nfs/dbraw/zinc/40/20/72/525402072.db2.gz	ZNIGJNKBWHTCFK-UHFFFAOYSA-N	-2	3	365.455	2.415	50	30		FEEAHL
N=C([S-])NN=Cc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000006132349	204237998	/nfs/dbraw/zinc/23/79/98/204237998.db2.gz	UTJSDBUUDHPLQY-SWGQDTFXSA-N	-3	3	369.038	2.201	50	30		FEEAHL
C/C(=N\c1ccccc1/N=C\c1ccnn1C)c1c([O-])[n-]c(=O)sc1=O	ZINC000036621241	205018238	/nfs/dbraw/zinc/01/82/38/205018238.db2.gz	ICMCZPNWNBZILD-URNXOSEYSA-N	-2	3	369.406	2.127	50	30		FEEAHL
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)cc(Br)c1[O-]	ZINC000031776168	539918940	/nfs/dbraw/zinc/91/89/40/539918940.db2.gz	APMXMHRAYCRRIF-UUASQNMZSA-N	-2	3	353.176	2.001	50	30		FEEAHL
Cc1n[n-]c(=NN=Cc2ccccc2[O-])nc1NN=Cc1ccccc1O	ZINC000027988829	526352208	/nfs/dbraw/zinc/35/22/08/526352208.db2.gz	NIEYCZJFFIQJHT-ROUMAOROSA-N	-2	3	363.381	2.483	50	30		FEEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036366137	204354735	/nfs/dbraw/zinc/35/47/35/204354735.db2.gz	DRCLUSVNPBNVQP-GOSISDBHSA-N	-2	3	371.437	2.196	50	30		FEEAHL
O=C([O-])COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000102044884	570826079	/nfs/dbraw/zinc/82/60/79/570826079.db2.gz	PXKQQCIOVIWVST-CQSZACIVSA-N	-2	3	355.350	2.143	50	30		FEEAHL
C=CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OCC)c2)C(=O)[N-]C1=S	ZINC000001201235	539340237	/nfs/dbraw/zinc/34/02/37/539340237.db2.gz	JJFXYLSJFUTTLN-UXBLZVDNSA-N	-2	3	366.826	2.257	50	30		FEEAHL
Cc1ccc(C(=O)[O-])cc1-n1cc([O-])c(-c2nc3ccccc3n2C)c1N	ZINC000005182951	204195632	/nfs/dbraw/zinc/19/56/32/204195632.db2.gz	BUYJZDLPOKAMJO-UHFFFAOYSA-N	-2	3	362.389	2.297	50	30		FEEAHL
COc1ccc(C=CC(=O)c2c(=O)[n-]c(=O)n(-c3ccccc3)c2[O-])cc1	ZINC000017027425	539638198	/nfs/dbraw/zinc/63/81/98/539638198.db2.gz	VBYKURYQRSGJAH-FMIVXFBMSA-N	-2	3	364.357	2.136	50	30		FEEAHL
COc1cc(Br)cc(C=NNc2nc(C)cc(=O)[n-]2)c1[O-]	ZINC000007809790	539468138	/nfs/dbraw/zinc/46/81/38/539468138.db2.gz	PFBMLKAMYZTOMM-GIDUJCDVSA-N	-2	3	353.176	2.001	50	30		FEEAHL
CC(=Cc1ccc(F)cc1)C(=O)[N-]S(=O)(=O)CC[C@H]1NC(=O)[N-]C1=O	ZINC000328596569	519348183	/nfs/dbraw/zinc/34/81/83/519348183.db2.gz	DBTWPQCXIHLOSO-JLVNDZCYSA-N	-2	3	369.374	2.158	50	30		FEEAHL
N#CCSc1nnc(NN=Cc2cc(Br)ccc2[O-])[n-]1	ZINC000020435670	539675177	/nfs/dbraw/zinc/67/51/77/539675177.db2.gz	MIEJCVDCTNJTGM-MKMNVTDBSA-N	-2	3	353.205	2.334	50	30		FEEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036358894	207255678	/nfs/dbraw/zinc/25/56/78/207255678.db2.gz	NDDYHHUEGCYZDQ-IBGZPJMESA-N	-2	3	371.437	2.045	50	30		FEEAHL
Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccc(O)c([O-])c1	ZINC000254567377	549701417	/nfs/dbraw/zinc/70/14/17/549701417.db2.gz	SYEMDUWXNBPJGW-UHFFFAOYSA-N	-2	3	366.402	2.254	50	30		FEEAHL
N#CCOc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1	ZINC000020628854	539676604	/nfs/dbraw/zinc/67/66/04/539676604.db2.gz	SYZZCDGLAAFVTA-UHFFFAOYSA-N	-2	3	360.391	2.407	50	30		FEEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1cc(Cl)ccc1[O-]	ZINC000013730242	539591627	/nfs/dbraw/zinc/59/16/27/539591627.db2.gz	RGCVKTRXYPMGAN-ODCIPOBUSA-N	-2	3	367.796	2.468	50	30		FEEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036366135	539989272	/nfs/dbraw/zinc/98/92/72/539989272.db2.gz	DRCLUSVNPBNVQP-SFHVURJKSA-N	-2	3	371.437	2.196	50	30		FEEAHL
O=C(/C=C/c1ccc(Br)cc1)c1c([O-])[n-]c(=O)sc1=O	ZINC000020803224	527606239	/nfs/dbraw/zinc/60/62/39/527606239.db2.gz	JBWKCSNHIROMMZ-ZZXKWVIFSA-N	-2	3	354.181	2.161	50	30		FEEAHL
CC(C)(C)c1nnc(NN=Cc2cc(Br)ccc2[O-])[n-]c1=O	ZINC000027525691	539808674	/nfs/dbraw/zinc/80/86/74/539808674.db2.gz	FTPRRRAXWUTNCH-FRKPEAEDSA-N	-2	3	366.219	2.377	50	30		FEEAHL
O=C1[N-]C(=O)N(CCCO)C(=O)C1=N[N-]c1c(Cl)cccc1Cl	ZINC000017989088	211189078	/nfs/dbraw/zinc/18/90/78/211189078.db2.gz	FFDBJZADRWICLU-ZDLGFXPLSA-N	-2	3	359.169	2.062	50	30		FEEAHL
CCOc1cc(C=Nn2c(=O)cn[n-]c2=S)cc(Br)c1[O-]	ZINC000005181942	539404756	/nfs/dbraw/zinc/40/47/56/539404756.db2.gz	GXKUOQIBJUYHMU-PJQLUOCWSA-N	-2	3	371.216	2.050	50	30		FEEAHL
C/C(=N\c1ccc(C(=O)N2CCCCC2)cc1)c1c([O-])[n-]c(=O)sc1=O	ZINC000095101232	542956965	/nfs/dbraw/zinc/95/69/65/542956965.db2.gz	WMUSGCWMTUMACL-YBFXNURJSA-N	-2	3	373.434	2.269	50	30		FEEAHL
C/C(=N\Nc1nc(=O)c(Cc2ccccc2)n[n-]1)c1ccc(O)cc1[O-]	ZINC000005126323	539403618	/nfs/dbraw/zinc/40/36/18/539403618.db2.gz	OLDIPWLKLSRNDT-RGVLZGJSSA-N	-2	3	351.366	2.003	50	30		FEEAHL
C=CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OCC)c2)C(=O)[N-]C1=S	ZINC000015012426	539609173	/nfs/dbraw/zinc/60/91/73/539609173.db2.gz	JJFXYLSJFUTTLN-POHAHGRESA-N	-2	3	366.826	2.257	50	30		FEEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036357424	204352017	/nfs/dbraw/zinc/35/20/17/204352017.db2.gz	OUIDYRAMVRUCBK-GOSISDBHSA-N	-2	3	371.437	2.196	50	30		FEEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036352735	204352623	/nfs/dbraw/zinc/35/26/23/204352623.db2.gz	XNSGYLJDVYKUHB-GOSISDBHSA-N	-2	3	371.437	2.196	50	30		FEEAHL
O=C([O-])C/N=C(\[N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	ZINC000002213742	539345493	/nfs/dbraw/zinc/34/54/93/539345493.db2.gz	OOJUGXUVNLRMBU-UHFFFAOYSA-N	-2	3	352.799	2.150	50	30		FEEAHL
O=C([N-]CCCCC[N-]C(=O)C(F)(F)C(F)F)C(F)(F)C(F)F	ZINC000002765406	539352837	/nfs/dbraw/zinc/35/28/37/539352837.db2.gz	WPJWVKMDQAMSFT-UHFFFAOYSA-N	-2	3	358.229	2.190	50	30		FEEAHL
O=C([O-])COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000102044879	570826137	/nfs/dbraw/zinc/82/61/37/570826137.db2.gz	PXKQQCIOVIWVST-AWEZNQCLSA-N	-2	3	355.350	2.143	50	30		FEEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1cccnc1	ZINC000004574899	539388033	/nfs/dbraw/zinc/38/80/33/539388033.db2.gz	IFHXSEWEQBTMCF-QGZVFWFLSA-N	-2	3	368.345	2.034	50	30		FEEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1cccnc1	ZINC000004574899	539388038	/nfs/dbraw/zinc/38/80/38/539388038.db2.gz	IFHXSEWEQBTMCF-QGZVFWFLSA-N	-2	3	368.345	2.034	50	30		FEEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036357423	539988986	/nfs/dbraw/zinc/98/89/86/539988986.db2.gz	OUIDYRAMVRUCBK-SFHVURJKSA-N	-2	3	371.437	2.196	50	30		FEEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036352734	539989454	/nfs/dbraw/zinc/98/94/54/539989454.db2.gz	XNSGYLJDVYKUHB-SFHVURJKSA-N	-2	3	371.437	2.196	50	30		FEEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036358895	539989615	/nfs/dbraw/zinc/98/96/15/539989615.db2.gz	NDDYHHUEGCYZDQ-LJQANCHMSA-N	-2	3	371.437	2.045	50	30		FEEAHL
O=C1[N-]C(=S)NC(=O)C1=N[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	ZINC000004750913	539392372	/nfs/dbraw/zinc/39/23/72/539392372.db2.gz	SNUSEFBDJKUCGR-UHFFFAOYSA-N	-2	3	369.362	2.401	50	30		FEEAHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ncccc2[O-])ccc1Cl	ZINC000012786998	210142749	/nfs/dbraw/zinc/14/27/49/210142749.db2.gz	ZIWLNWKTZMDWQP-UHFFFAOYSA-N	-2	3	367.814	2.157	50	30		FEEAHL
Cc1nn(CC(=O)[O-])c(C)c1-c1cc(-c2ccc([O-])cc2)c(C#N)c(N)n1	ZINC000072146925	541788450	/nfs/dbraw/zinc/78/84/50/541788450.db2.gz	RZFVQOFJGVHMHA-UHFFFAOYSA-N	-2	3	363.377	2.473	50	30		FEEAHL
Cc1cccc2c3nnc(NN=Cc4ccc(O)c([O-])c4O)[n-]c-3nc21	ZINC000015016527	220141270	/nfs/dbraw/zinc/14/12/70/220141270.db2.gz	LAVDUDNISWBDER-CNHKJKLMSA-N	-2	3	350.338	2.377	50	30		FEEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1cccnc1	ZINC000004574902	539388301	/nfs/dbraw/zinc/38/83/01/539388301.db2.gz	IFHXSEWEQBTMCF-KRWDZBQOSA-N	-2	3	368.345	2.034	50	30		FEEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1cccnc1	ZINC000004574902	539388307	/nfs/dbraw/zinc/38/83/07/539388307.db2.gz	IFHXSEWEQBTMCF-KRWDZBQOSA-N	-2	3	368.345	2.034	50	30		FEEAHL
C#CCOc1ccc(OC)cc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O	ZINC000004454002	539384546	/nfs/dbraw/zinc/38/45/46/539384546.db2.gz	VCVRPAWYFSEOOQ-UHFFFAOYSA-N	-2	3	368.393	2.362	50	30		FEEAHL
CC(=NNc1nnc(Cc2ccccc2)c(=O)[n-]1)c1ccc(O)cc1[O-]	ZINC000253531448	549690610	/nfs/dbraw/zinc/69/06/10/549690610.db2.gz	OLDIPWLKLSRNDT-UHFFFAOYSA-N	-2	3	351.366	2.415	50	30		FEEAHL
COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/c2ccccc2[O-])c1=O	ZINC000008970114	539495824	/nfs/dbraw/zinc/49/58/24/539495824.db2.gz	LHMFJCXSMVUESP-DJKKODMXSA-N	-2	3	350.334	2.180	50	30		FEEAHL
CC(=Cc1ccc(F)cc1)C(=O)[N-]S(=O)(=O)CC[C@@H]1NC(=O)[N-]C1=O	ZINC000328596570	519348851	/nfs/dbraw/zinc/34/88/51/519348851.db2.gz	DBTWPQCXIHLOSO-LAUAKBEESA-N	-2	3	369.374	2.158	50	30		FEEAHL
CCCCCCCc1c([O-])nc(SCCN2CCOCC2)[n-]c1=O	ZINC000001813864	539343917	/nfs/dbraw/zinc/34/39/17/539343917.db2.gz	OZZIJTXTYXPEJY-UHFFFAOYSA-N	-2	3	355.504	2.413	50	30		FEEAHL
COc1ccc(N2CCN(Cc3c(C)c(C#N)c([O-])[n-]c3=O)CC2)cc1	ZINC000008730212	539490904	/nfs/dbraw/zinc/49/09/04/539490904.db2.gz	QLAZGSZNTGGSFZ-UHFFFAOYSA-N	-2	3	354.410	2.004	50	30		FEEAHL
Cc1nnc(SCC(=O)[O-])n1/N=C/c1cc(Br)ccc1[O-]	ZINC000002532903	539348990	/nfs/dbraw/zinc/34/89/90/539348990.db2.gz	YHMOOENJWVSKTR-LHHJGKSTSA-N	-2	3	371.216	2.114	50	30		FEEAHL