smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[O-]	ZINC000003775648	557850234	/nfs/dbraw/zinc/85/02/34/557850234.db2.gz	FAGYGQYGBIUTAJ-SZMVWBNQSA-N	-1	3	448.520	1.329	40	30	in-vitro	IDEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000229758556	560036252	/nfs/dbraw/zinc/03/62/52/560036252.db2.gz	CDZUQIFWCXAIFB-KMONWVKVSA-N	-1	3	442.420	1.831	40	30	biogenic,in-vitro	IDEBHM
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)CC1	ZINC000059489824	557826090	/nfs/dbraw/zinc/82/60/90/557826090.db2.gz	IUCNEQNKMDAAIW-UHFFFAOYSA-N	-1	3	444.473	1.299	40	30		IDEBHM
C=CCS(=O)(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C1CCOCC1)CC3	ZINC000019016125	568852794	/nfs/dbraw/zinc/85/27/94/568852794.db2.gz	YKERKOOMLYAABT-LJQANCHMSA-N	-1	3	447.561	1.625	40	30		IDEBHM
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[O-]	ZINC000255970825	569256426	/nfs/dbraw/zinc/25/64/26/569256426.db2.gz	FAGYGQYGBIUTAJ-RYQLBKOJSA-N	-1	3	448.520	1.329	40	30		IDEBHM
COc1ccc(/C(=N\[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(=O)C2)cc1OC	ZINC000005701068	556063197	/nfs/dbraw/zinc/06/31/97/556063197.db2.gz	BSCJBFQWLWXJBQ-ZIPFOMIPSA-N	-1	3	449.441	1.858	40	30		IDEBHM
CC(C)Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000006015134	556829256	/nfs/dbraw/zinc/82/92/56/556829256.db2.gz	BJJBVQPBSKSDES-FBCYGCLPSA-N	-1	3	435.282	1.993	40	30		IDEBHM
COc1ccc(/C(=N\[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2COC(=O)C2)cc1OC	ZINC000005701070	556063256	/nfs/dbraw/zinc/06/32/56/556063256.db2.gz	BSCJBFQWLWXJBQ-XEXOPBTESA-N	-1	3	449.441	1.858	40	30		IDEBHM
COc1ccc(/C(=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2COC(=O)C2)cc1OC	ZINC000017157906	556670485	/nfs/dbraw/zinc/67/04/85/556670485.db2.gz	BSCJBFQWLWXJBQ-UUPHZHHOSA-N	-1	3	449.441	1.858	40	30		IDEBHM
COC(=O)Cc1sc(=O)[n-]c1N=NC1NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000016778986	556640697	/nfs/dbraw/zinc/64/06/97/556640697.db2.gz	IIELPZNJQXBZGZ-NEPJUHHUSA-N	-1	3	449.514	1.613	40	30		IDEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829201	557469146	/nfs/dbraw/zinc/46/91/46/557469146.db2.gz	CDZUQIFWCXAIFB-MGCZOBIDSA-N	-1	3	442.420	1.831	40	30	biogenic,in-vitro	IDEBHM
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C/c1ccccc1[O-]	ZINC000016449498	556609011	/nfs/dbraw/zinc/60/90/11/556609011.db2.gz	YRGAVHUHWLVGEC-YSURURNPSA-N	-1	3	435.436	1.303	40	30		IDEBHM
COc1ccc(/C(=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(=O)C2)cc1OC	ZINC000016943668	556649703	/nfs/dbraw/zinc/64/97/03/556649703.db2.gz	BSCJBFQWLWXJBQ-YSGBTYPNSA-N	-1	3	449.441	1.858	40	30		IDEBHM
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccccc1[O-]	ZINC000254301226	569209238	/nfs/dbraw/zinc/20/92/38/569209238.db2.gz	YRGAVHUHWLVGEC-UHFFFAOYSA-N	-1	3	435.436	1.303	40	30		IDEBHM
COc1c([O-])ccc(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1[N+](=O)[O-]	ZINC000408721809	556147870	/nfs/dbraw/zinc/14/78/70/556147870.db2.gz	ZEIIPHFWHIPGRZ-ZBKNUEDVSA-N	-1	3	440.351	1.808	40	30		IDEBHM
C=C(C)[C@H]1Cc2c(cc([O-])c3c2O[C@@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000035455308	518646010	/nfs/dbraw/zinc/64/60/10/518646010.db2.gz	CDZUQIFWCXAIFB-IILVWNCDSA-N	-1	3	442.420	1.831	40	30	biogenic,in-vitro	IDEBHM
COC(=O)Cc1sc(=O)[n-]c1N=NC1NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000016778984	556640688	/nfs/dbraw/zinc/64/06/88/556640688.db2.gz	IIELPZNJQXBZGZ-RYUDHWBXSA-N	-1	3	449.514	1.613	40	30		IDEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000253388228	560039639	/nfs/dbraw/zinc/03/96/39/560039639.db2.gz	CDZUQIFWCXAIFB-VWPVRHJQSA-N	-1	3	442.420	1.831	40	30	biogenic,in-vitro	IDEBHM
C=CCn1c(COc2ccccc2)nnc1Sc1nc2c([n-]1)n(C)c(=O)n(C)c2=O	ZINC000009695028	568819191	/nfs/dbraw/zinc/81/91/91/568819191.db2.gz	QXVXEMLZHBJJPV-UHFFFAOYSA-N	-1	3	425.474	1.468	40	30		IDEBHM
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)N[O-]	ZINC000196137978	569185438	/nfs/dbraw/zinc/18/54/38/569185438.db2.gz	FAGYGQYGBIUTAJ-NJAFHUGGSA-N	-1	3	448.520	1.329	40	30		IDEBHM
COc1nc(N=NCc2cc(Br)c([O-])cc2O)nc(N2CCOCC2)n1	ZINC000015162327	556507144	/nfs/dbraw/zinc/50/71/44/556507144.db2.gz	HRZVVDPMEVUHMQ-CAOOACKPSA-N	-1	3	425.243	1.337	40	30		IDEBHM
CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1=O	ZINC000020756439	557125990	/nfs/dbraw/zinc/12/59/90/557125990.db2.gz	PIKNLPRZRYEKMP-UZYVYHOESA-N	-1	3	445.457	1.408	40	30		IDEBHM
C=CCS(=O)(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C1CCOCC1)CC3	ZINC000019016123	568852743	/nfs/dbraw/zinc/85/27/43/568852743.db2.gz	YKERKOOMLYAABT-IBGZPJMESA-N	-1	3	447.561	1.625	40	30		IDEBHM
CCCCCCCCCC[S@](=O)C[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000043352411	520025532	/nfs/dbraw/zinc/02/55/32/520025532.db2.gz	WEIMMLJFQRUMOU-NCWNMGPYSA-N	-1	3	441.594	1.751	40	30		IDEBHM
Cc1nc([N-]c2nc(C(=O)NN3CCOCC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294991	557270082	/nfs/dbraw/zinc/27/00/82/557270082.db2.gz	XMJZCJGTROSNJU-OAHLLOKOSA-N	-1	3	442.549	1.665	40	30		IDEBHM
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)cc2[O-])cc1)N1CCOCC1	ZINC000003259094	557523736	/nfs/dbraw/zinc/52/37/36/557523736.db2.gz	YSBVDGZJOOMTSR-XDHOZWIPSA-N	-1	3	436.515	1.439	40	30		IDEBHM
COC(=O)Cc1sc(=O)[n-]c1N=NC1NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000016778980	556640759	/nfs/dbraw/zinc/64/07/59/556640759.db2.gz	IIELPZNJQXBZGZ-NWDGAFQWSA-N	-1	3	449.514	1.613	40	30		IDEBHM
Nc1ccc(S(=O)(=O)/N=C(\[N-]S(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1	ZINC000017003877	556652732	/nfs/dbraw/zinc/65/27/32/556652732.db2.gz	ZTFYILNPFFQTQA-UHFFFAOYSA-N	-1	3	430.511	1.965	40	30		IDEBHM
CN1C(=O)N(C[C@H](C(=O)N[O-])[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C	ZINC000000600699	556679331	/nfs/dbraw/zinc/67/93/31/556679331.db2.gz	GFUITADOEPNRML-SJORKVTESA-N	-1	3	436.553	1.990	40	30	in-man	IDEBHM
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1	ZINC000408721314	556148479	/nfs/dbraw/zinc/14/84/79/556148479.db2.gz	OPNXOGOEESHHQD-ZBKNUEDVSA-N	-1	3	449.387	1.687	40	30		IDEBHM
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)N[O-]	ZINC000003775654	557850169	/nfs/dbraw/zinc/85/01/69/557850169.db2.gz	FAGYGQYGBIUTAJ-NXHRZFHOSA-N	-1	3	448.520	1.329	40	30		IDEBHM
C=C(C)[C@H]1Cc2c(cc([O-])c3c2O[C@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000035455312	518647386	/nfs/dbraw/zinc/64/73/86/518647386.db2.gz	CDZUQIFWCXAIFB-NHKCZWDYSA-N	-1	3	442.420	1.831	40	30	biogenic,in-vitro	IDEBHM
CCCCCCCCCC[S@@](=O)C[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000043352408	520026098	/nfs/dbraw/zinc/02/60/98/520026098.db2.gz	WEIMMLJFQRUMOU-VJCKIQSSSA-N	-1	3	441.594	1.751	40	30		IDEBHM
COc1ccc(/C=N/[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCC(N)=O	ZINC000013148082	523443564	/nfs/dbraw/zinc/44/35/64/523443564.db2.gz	OUADAYFFWXSQIO-UFWORHAWSA-N	-1	3	442.837	1.433	40	30		IDEBHM
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C\c1ccccc1[O-]	ZINC000016449496	556608931	/nfs/dbraw/zinc/60/89/31/556608931.db2.gz	YRGAVHUHWLVGEC-VROXFSQNSA-N	-1	3	435.436	1.303	40	30		IDEBHM
Cc1nc([N-]c2nc(C(=O)NN3CCOCC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294989	557270118	/nfs/dbraw/zinc/27/01/18/557270118.db2.gz	XMJZCJGTROSNJU-HNNXBMFYSA-N	-1	3	442.549	1.665	40	30		IDEBHM
Cc1nnc(NN=Cc2cc(Br)cc(I)c2[O-])n1N	ZINC000408720800	569584985	/nfs/dbraw/zinc/58/49/85/569584985.db2.gz	ZQTCCNPREVPTQX-LNKIKWGQSA-N	-1	3	437.039	1.819	40	30		IDEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829202	290671271	/nfs/dbraw/zinc/67/12/71/290671271.db2.gz	CDZUQIFWCXAIFB-QULANZEGSA-N	-1	3	442.420	1.831	40	30	biogenic,in-vitro	IDEBHM
CCN(CC)S(=O)(=O)c1ccc(N=NCc2c([O-])c(C)ncc2CO)c([N+](=O)[O-])c1	ZINC000009661916	555585555	/nfs/dbraw/zinc/58/55/55/555585555.db2.gz	WLCQLHBZZXVZRB-KEBDBYFISA-N	-1	3	437.478	1.973	40	30		IDEBHM
COc1cc(C=NNC(=N)c2nc3ccccc3[n+]([O-])c2N)cc(Br)c1[O-]	ZINC000016194995	556589834	/nfs/dbraw/zinc/58/98/34/556589834.db2.gz	IZXFRXMENQFDHV-ODCIPOBUSA-N	-1	3	431.250	1.667	40	30		IDEBHM
COC(=O)Cc1sc(=O)[n-]c1N=NC1NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000016778982	556640718	/nfs/dbraw/zinc/64/07/18/556640718.db2.gz	IIELPZNJQXBZGZ-VXGBXAGGSA-N	-1	3	449.514	1.613	40	30		IDEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829198	557454242	/nfs/dbraw/zinc/45/42/42/557454242.db2.gz	CDZUQIFWCXAIFB-YZULSJBXSA-N	-1	3	442.420	1.831	40	30	biogenic,in-vitro	IDEBHM
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)N[O-]	ZINC000255970824	569256400	/nfs/dbraw/zinc/25/64/00/569256400.db2.gz	FAGYGQYGBIUTAJ-BPQIPLTHSA-N	-1	3	448.520	1.329	40	30		IDEBHM