smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCNC(=O)CCNC(=O)c1ccnc(N2CCN(C)CC2)c1	ZINC000095395654	379502679	/nfs/dbraw/zinc/50/26/79/379502679.db2.gz	SNRZIBDHKFOVNE-UHFFFAOYSA-N	0	1	329.404	-0.297	10	30		EBEEMN
O=S1(=O)CCCN1CC[NH+]=C([O-])N[C@@H]1CCc2ncnn2C1	ZINC000329292859	381589774	/nfs/dbraw/zinc/58/97/74/381589774.db2.gz	RJCSSKFLMZVFTD-SNVBAGLBSA-N	0	1	328.398	-0.868	10	30		EBEEMN
COCCN1CC[C@@H](NC(=O)[C@H]2C[C@H](OC)CN2S(C)(=O)=O)C1	ZINC000329876285	381697750	/nfs/dbraw/zinc/69/77/50/381697750.db2.gz	HTDNBGMJRFJCQO-FRRDWIJNSA-N	0	1	349.453	-0.288	10	30		EBEEMN
CCN1CCN([C@@H]2CCN(S(=O)(=O)N(C)CCC#N)C2)CC1	ZINC000408100383	376337522	/nfs/dbraw/zinc/33/75/22/376337522.db2.gz	WIXDYTPXQOYXPN-CQSZACIVSA-N	0	1	329.470	-0.212	10	30		EBEEMN
CCc1nc([C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)n[nH]1	ZINC000131602121	379608131	/nfs/dbraw/zinc/60/81/31/379608131.db2.gz	FGRBLXGNOQXJQG-SNVBAGLBSA-N	0	1	345.363	-0.786	10	30		EBEEMN
O=S1(=O)CCCC[C@H]1C[NH+]=C([O-])N[C@H]1COC[C@H]1n1ccnn1	ZINC000329049748	381581782	/nfs/dbraw/zinc/58/17/82/381581782.db2.gz	KLCXLDTUYIBXKP-SDDRHHMPSA-N	0	1	343.409	-0.311	10	30		EBEEMN
C[C@H](CN1CCN(C)CC1)NC(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1	ZINC000328889502	380814441	/nfs/dbraw/zinc/81/44/41/380814441.db2.gz	QWPVRUBAPNHHHF-PMPSAXMXSA-N	0	1	339.484	-0.059	10	30		EBEEMN
C[C@H](CN1CCN(C)CC1)NC(=O)N1CC[C@@H](N2CCOCC2)C1	ZINC000329751265	545745777	/nfs/dbraw/zinc/74/57/77/545745777.db2.gz	VOQYCILSSSLISB-HZPDHXFCSA-N	0	1	339.484	-0.057	10	30		EBEEMN
N#Cc1ccc(N2CCN(C[C@H](O)CN3CCOCC3)CC2)cn1	ZINC000374634600	379430691	/nfs/dbraw/zinc/43/06/91/379430691.db2.gz	CKMQMOXDIDBNPS-KRWDZBQOSA-N	0	1	331.420	-0.232	10	30		EBEEMN
N#Cc1ccc(N2CCN(C[C@@H](O)CN3CCOCC3)CC2)cn1	ZINC000374634601	379430943	/nfs/dbraw/zinc/43/09/43/379430943.db2.gz	CKMQMOXDIDBNPS-QGZVFWFLSA-N	0	1	331.420	-0.232	10	30		EBEEMN
CCS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCc3ncnn3C2)CC1	ZINC000329457287	381600535	/nfs/dbraw/zinc/60/05/35/381600535.db2.gz	QKYNURCEOIXTAV-LLVKDONJSA-N	0	1	342.425	-0.526	10	30		EBEEMN
C[C@H](O)CN1CCN(C(=O)NCCN2CCNC(=O)C2)C[C@H]1C	ZINC000329809053	381693756	/nfs/dbraw/zinc/69/37/56/381693756.db2.gz	BZGNZIBHYARHOP-OLZOCXBDSA-N	0	1	327.429	-0.441	10	30		EBEEMN
O=[N+]([O-])c1cccc(/C=N/CCN[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000005893494	379264645	/nfs/dbraw/zinc/26/46/45/379264645.db2.gz	UUIQGIMBDTXFOA-DNLHMGNTSA-N	0	1	327.362	-0.239	10	30		EBEEMN
C#CCNC(=O)[C@H](C)N1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000105845823	381249932	/nfs/dbraw/zinc/24/99/32/381249932.db2.gz	GPGVFTISKIOJIX-DLBZAZTESA-N	0	1	336.480	-0.149	10	30		EBEEMN
O=[N+]([O-])c1ccccc1/C=N/CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000005897755	375907047	/nfs/dbraw/zinc/90/70/47/375907047.db2.gz	WAYYACFHACTJPO-NWRRNXEVSA-N	0	1	327.362	-0.239	10	30		EBEEMN
Cn1cc(N2CCN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)CC2)cn1	ZINC000329456795	381599557	/nfs/dbraw/zinc/59/95/57/381599557.db2.gz	NAVTUKNVELKGQP-UONOGXRCSA-N	0	1	346.395	-0.312	10	30		EBEEMN
C[C@H](O)CN1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@@H]1C	ZINC000329390792	381595376	/nfs/dbraw/zinc/59/53/76/381595376.db2.gz	SKOGFMRYDDVJQS-XDQVBPFNSA-N	0	1	338.412	-0.481	10	30		EBEEMN
C#CCNC(=O)[C@H](C)N1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000105845828	381249035	/nfs/dbraw/zinc/24/90/35/381249035.db2.gz	GPGVFTISKIOJIX-IRXDYDNUSA-N	0	1	336.480	-0.149	10	30		EBEEMN
O=C(N[C@H]1CCc2ncnn2C1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	ZINC000329413520	381598418	/nfs/dbraw/zinc/59/84/18/381598418.db2.gz	FLNUXFVNQSETKZ-STQMWFEESA-N	0	1	348.407	-0.170	10	30		EBEEMN
Cc1cnn(C[C@@H]2CN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CCO2)c1	ZINC000329253295	381590646	/nfs/dbraw/zinc/59/06/46/381590646.db2.gz	WATSJNCZFCQACY-OLZOCXBDSA-N	0	1	342.421	-0.007	10	30		EBEEMN
O=S1(=O)CCCC[C@@H]1C[NH+]=C([O-])N[C@H]1COC[C@H]1n1ccnn1	ZINC000329049745	381581753	/nfs/dbraw/zinc/58/17/53/381581753.db2.gz	KLCXLDTUYIBXKP-GRYCIOLGSA-N	0	1	343.409	-0.311	10	30		EBEEMN
CS(=O)(=O)N1CCCN(C(=O)N[C@@H]2CCc3ncnn3C2)CC1	ZINC000329425420	545739865	/nfs/dbraw/zinc/73/98/65/545739865.db2.gz	IVEYHSRDJUTGFS-LLVKDONJSA-N	0	1	342.425	-0.526	10	30		EBEEMN
C[C@H](CN1CCN(C)CC1)NC(=O)N1CC[C@H](N2CCOCC2)C1	ZINC000329751264	545746390	/nfs/dbraw/zinc/74/63/90/545746390.db2.gz	VOQYCILSSSLISB-CVEARBPZSA-N	0	1	339.484	-0.057	10	30		EBEEMN
CCc1nc([C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)n[nH]1	ZINC000131601898	379608102	/nfs/dbraw/zinc/60/81/02/379608102.db2.gz	FGRBLXGNOQXJQG-JTQLQIEISA-N	0	1	345.363	-0.786	10	30		EBEEMN
C[C@H](O)CN1CCN(C(=O)NCCN2CCNC(=O)C2)C[C@@H]1C	ZINC000329809055	381694355	/nfs/dbraw/zinc/69/43/55/381694355.db2.gz	BZGNZIBHYARHOP-STQMWFEESA-N	0	1	327.429	-0.441	10	30		EBEEMN
C[C@H](CN1CCN(C)CC1)NC(=O)N1CC[C@@H]2OCCN(C)[C@@H]2C1	ZINC000328889501	380813425	/nfs/dbraw/zinc/81/34/25/380813425.db2.gz	QWPVRUBAPNHHHF-OAGGEKHMSA-N	0	1	339.484	-0.059	10	30		EBEEMN
CNC(=O)[C@H]1CN(CC(=O)N2CCN(C)CC2)C[C@@H]1c1cnn(C)c1	ZINC000329148378	381585377	/nfs/dbraw/zinc/58/53/77/381585377.db2.gz	YHSSCKDTXBGJKX-CABCVRRESA-N	0	1	348.451	-0.204	10	30		EBEEMN
O=[N+]([O-])c1ccccc1/C=N/CCN[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000005897759	375905784	/nfs/dbraw/zinc/90/57/84/375905784.db2.gz	WAYYACFHACTJPO-VMKXVMSDSA-N	0	1	327.362	-0.239	10	30		EBEEMN
CN1CCO[C@@H]2CCN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@@H]21	ZINC000329197637	381585869	/nfs/dbraw/zinc/58/58/69/381585869.db2.gz	UIQAXZYESDZDJN-IGQOVBAYSA-N	0	1	336.396	-0.463	10	30		EBEEMN
CCN1CCN([C@H]2CCN(S(=O)(=O)N(C)CCC#N)C2)CC1	ZINC000408100382	376337354	/nfs/dbraw/zinc/33/73/54/376337354.db2.gz	WIXDYTPXQOYXPN-AWEZNQCLSA-N	0	1	329.470	-0.212	10	30		EBEEMN
O=S1(=O)CCCN1CC[NH+]=C([O-])N[C@H]1CCc2ncnn2C1	ZINC000329292856	381590161	/nfs/dbraw/zinc/59/01/61/381590161.db2.gz	RJCSSKFLMZVFTD-JTQLQIEISA-N	0	1	328.398	-0.868	10	30		EBEEMN
Cc1cnn(C[C@@H]2CN(C(=O)N[C@H]3CCS(=O)(=O)C3)CCO2)c1	ZINC000329253296	381590879	/nfs/dbraw/zinc/59/08/79/381590879.db2.gz	WATSJNCZFCQACY-STQMWFEESA-N	0	1	342.421	-0.007	10	30		EBEEMN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CC[C@H](N2CCCC2=O)C1	ZINC000329455312	381600151	/nfs/dbraw/zinc/60/01/51/381600151.db2.gz	MOTRNEIKMOQUEJ-RWMBFGLXSA-N	0	1	334.380	-0.171	10	30		EBEEMN
CN1CCO[C@@H]2CCN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@H]21	ZINC000329197639	381586431	/nfs/dbraw/zinc/58/64/31/381586431.db2.gz	UIQAXZYESDZDJN-REWJHTLYSA-N	0	1	336.396	-0.463	10	30		EBEEMN
C#CCNC(=O)[C@@H](C)N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1	ZINC000247072399	381607808	/nfs/dbraw/zinc/60/78/08/381607808.db2.gz	GPGVFTISKIOJIX-IAGOWNOFSA-N	0	1	336.480	-0.149	10	30		EBEEMN
O=[N+]([O-])c1ccccc1/C=N/CCN[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000005897777	375906895	/nfs/dbraw/zinc/90/68/95/375906895.db2.gz	WAYYACFHACTJPO-ZITAMNDBSA-N	0	1	327.362	-0.239	10	30		EBEEMN
O=[N+]([O-])c1cccc(/C=N/CCN[C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000005893516	379264759	/nfs/dbraw/zinc/26/47/59/379264759.db2.gz	UUIQGIMBDTXFOA-JWHDQYKWSA-N	0	1	327.362	-0.239	10	30		EBEEMN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CC[C@@H](N2CCCC2=O)C1	ZINC000329455311	381600309	/nfs/dbraw/zinc/60/03/09/381600309.db2.gz	MOTRNEIKMOQUEJ-FRRDWIJNSA-N	0	1	334.380	-0.171	10	30		EBEEMN
CN1CCN(C)[C@@H](CNC(=O)N2CCC(Nc3cccnn3)CC2)C1	ZINC000329595887	545742141	/nfs/dbraw/zinc/74/21/41/545742141.db2.gz	VOEFAFNQRBUSAA-HNNXBMFYSA-N	0	1	347.467	0.513	10	30		EBEEMN
CN1CCN(C)[C@H](CNC(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)C1	ZINC000328891462	380814208	/nfs/dbraw/zinc/81/42/08/380814208.db2.gz	SINBNMZMZPWYOI-ILXRZTDVSA-N	0	1	325.457	-0.449	10	30		EBEEMN
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1cnn(C)c1	ZINC000301296319	155170133	/nfs/dbraw/zinc/17/01/33/155170133.db2.gz	RYSRBYFTBBOLJP-GFCCVEGCSA-N	0	1	331.380	-0.596	10	30		EBEEMN
O=[N+]([O-])c1cccc(/C=N/CCN[C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000005893511	379264794	/nfs/dbraw/zinc/26/47/94/379264794.db2.gz	UUIQGIMBDTXFOA-DKZLBQRBSA-N	0	1	327.362	-0.239	10	30		EBEEMN
Cc1nc2n(n1)C[C@@H]([NH+]=C([O-])N[C@H]1COC[C@H]1n1ccnn1)CC2	ZINC000329074231	381580653	/nfs/dbraw/zinc/58/06/53/381580653.db2.gz	BHKLQBJZWZBNEM-SDDRHHMPSA-N	0	1	332.368	-0.363	10	30		EBEEMN
O=[N+]([O-])c1cccc(/C=N/CCN[C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000005893499	375906752	/nfs/dbraw/zinc/90/67/52/375906752.db2.gz	UUIQGIMBDTXFOA-CWFACMBSSA-N	0	1	327.362	-0.239	10	30		EBEEMN
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1cnn(C)c1	ZINC000301296322	155169635	/nfs/dbraw/zinc/16/96/35/155169635.db2.gz	RYSRBYFTBBOLJP-LBPRGKRZSA-N	0	1	331.380	-0.596	10	30		EBEEMN
C#CCNC(=O)[C@@H](C)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1	ZINC000247072420	381607142	/nfs/dbraw/zinc/60/71/42/381607142.db2.gz	GPGVFTISKIOJIX-SJORKVTESA-N	0	1	336.480	-0.149	10	30		EBEEMN
CN1CCN(C)[C@H](CNC(=O)N2CCC(Nc3cccnn3)CC2)C1	ZINC000329595888	545742550	/nfs/dbraw/zinc/74/25/50/545742550.db2.gz	VOEFAFNQRBUSAA-OAHLLOKOSA-N	0	1	347.467	0.513	10	30		EBEEMN
C[C@H](O)CN1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)[C@@H](C)C1	ZINC000329376807	381594655	/nfs/dbraw/zinc/59/46/55/381594655.db2.gz	LOUBBLOVOKKSOM-XDQVBPFNSA-N	0	1	338.412	-0.481	10	30		EBEEMN
C[C@H](O)CN1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@H]1C	ZINC000329390793	381595551	/nfs/dbraw/zinc/59/55/51/381595551.db2.gz	SKOGFMRYDDVJQS-ZOBORPQBSA-N	0	1	338.412	-0.481	10	30		EBEEMN
CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)c(C#N)c1	ZINC000261629406	154194182	/nfs/dbraw/zinc/19/41/82/154194182.db2.gz	BTGZBSAIFMIJGK-UHFFFAOYSA-N	0	1	340.380	-0.250	10	30		EBEEMN
O=[N+]([O-])c1ccccc1/C=N/CCN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000005897772	375906568	/nfs/dbraw/zinc/90/65/68/375906568.db2.gz	WAYYACFHACTJPO-DFQOCREESA-N	0	1	327.362	-0.239	10	30		EBEEMN
CS(=O)(=O)N1CCC[C@H](NC([O-])=[NH+][C@H]2CCc3ncnn3C2)C1	ZINC000329270958	545736024	/nfs/dbraw/zinc/73/60/24/545736024.db2.gz	HUEXBOLSEXKXEK-QWRGUYRKSA-N	0	1	342.425	-0.480	10	30		EBEEMN
Cc1nc2n(n1)C[C@H]([NH+]=C([O-])N[C@H]1COC[C@H]1n1ccnn1)CC2	ZINC000329074225	381581369	/nfs/dbraw/zinc/58/13/69/381581369.db2.gz	BHKLQBJZWZBNEM-GRYCIOLGSA-N	0	1	332.368	-0.363	10	30		EBEEMN
CN1CCN(C)[C@H](CNC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)C1	ZINC000328891463	380816288	/nfs/dbraw/zinc/81/62/88/380816288.db2.gz	SINBNMZMZPWYOI-KFWWJZLASA-N	0	1	325.457	-0.449	10	30		EBEEMN
CCS(=O)(=O)N1CCN(C(=O)N[C@H]2CCc3ncnn3C2)CC1	ZINC000329457288	381600188	/nfs/dbraw/zinc/60/01/88/381600188.db2.gz	QKYNURCEOIXTAV-NSHDSACASA-N	0	1	342.425	-0.526	10	30		EBEEMN
COCCN1CC[C@H](NC(=O)[C@H]2C[C@H](OC)CN2S(C)(=O)=O)C1	ZINC000329876286	381698984	/nfs/dbraw/zinc/69/89/84/381698984.db2.gz	HTDNBGMJRFJCQO-RWMBFGLXSA-N	0	1	349.453	-0.288	10	30		EBEEMN
CS(=O)(=O)N1CCC[C@H](NC([O-])=[NH+][C@@H]2CCc3ncnn3C2)C1	ZINC000329270959	545735888	/nfs/dbraw/zinc/73/58/88/545735888.db2.gz	HUEXBOLSEXKXEK-WDEREUQCSA-N	0	1	342.425	-0.480	10	30		EBEEMN
O=C(N[C@@H]1CCc2ncnn2C1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	ZINC000329413518	381598144	/nfs/dbraw/zinc/59/81/44/381598144.db2.gz	FLNUXFVNQSETKZ-OLZOCXBDSA-N	0	1	348.407	-0.170	10	30		EBEEMN
C[C@H](O)CN1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)[C@H](C)C1	ZINC000329376810	381596432	/nfs/dbraw/zinc/59/64/32/381596432.db2.gz	LOUBBLOVOKKSOM-ZOBORPQBSA-N	0	1	338.412	-0.481	10	30		EBEEMN
CS(=O)(=O)N1CCCN(C(=O)N[C@H]2CCc3ncnn3C2)CC1	ZINC000329425421	545738877	/nfs/dbraw/zinc/73/88/77/545738877.db2.gz	IVEYHSRDJUTGFS-NSHDSACASA-N	0	1	342.425	-0.526	10	30		EBEEMN