smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+]CCNC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000016052635	181356850	/nfs/dbraw/zinc/35/68/50/181356850.db2.gz	ZLIQDFHJGBHZAQ-JWXFUTCRSA-N	1	1	219.241	-3.610	10	30	in-vitro	BAEEMO
N#CCNC(=O)C[NH2+][C@@H]1CCS(=O)(=O)C1	ZINC000020038616	188174974	/nfs/dbraw/zinc/17/49/74/188174974.db2.gz	ZMKLBUXNZNAOHR-SSDOTTSWSA-N	1	1	231.277	-1.597	10	30		BAEEMO
N#CCNC(=O)C[NH2+][C@H]1CCS(=O)(=O)C1	ZINC000020038619	187315174	/nfs/dbraw/zinc/31/51/74/187315174.db2.gz	ZMKLBUXNZNAOHR-ZETCQYMHSA-N	1	1	231.277	-1.597	10	30		BAEEMO
C#CCNC(=O)[C@@H](C)[NH2+][C@@H]1CCS(=O)(=O)C1	ZINC000020364738	166182419	/nfs/dbraw/zinc/18/24/19/166182419.db2.gz	JQOVLPFZKVWHQR-RKDXNWHRSA-N	1	1	244.316	-1.099	10	30		BAEEMO
C#CCNC(=O)[C@@H](C)[NH2+][C@H]1CCS(=O)(=O)C1	ZINC000020364740	166182404	/nfs/dbraw/zinc/18/24/04/166182404.db2.gz	JQOVLPFZKVWHQR-BDAKNGLRSA-N	1	1	244.316	-1.099	10	30		BAEEMO
C#CCN1CCN(C(=O)[C@H]([NH3+])CC(N)=O)CC1	ZINC000037822823	188152498	/nfs/dbraw/zinc/15/24/98/188152498.db2.gz	RQMNVNFHGKHBIV-SECBINFHSA-N	1	1	238.291	-2.034	10	30		BAEEMO
N#CCCN(CCC#N)C(=O)[C@H]([NH3+])CC(N)=O	ZINC000037825570	187424859	/nfs/dbraw/zinc/42/48/59/187424859.db2.gz	MOYMCJQDOLXYIC-MRVPVSSYSA-N	1	1	237.263	-1.155	10	30		BAEEMO
N#CCCN(CCC#N)C(=O)[C@@H]([NH3+])CC(N)=O	ZINC000037825571	187260852	/nfs/dbraw/zinc/26/08/52/187260852.db2.gz	MOYMCJQDOLXYIC-QMMMGPOBSA-N	1	1	237.263	-1.155	10	30		BAEEMO
CC(=O)NC[C@H]1[NH2+][C@@H](CC#N)[C@@H](O)[C@@H]1O	ZINC000038293451	343373644	/nfs/dbraw/zinc/37/36/44/343373644.db2.gz	QGCAKJXKXSRUJY-JQCXWYLXSA-N	1	1	213.237	-1.902	10	30		BAEEMO
C=CCNC(=O)CN1CC[NH+](CCO)CC1	ZINC000047865178	166365486	/nfs/dbraw/zinc/36/54/86/166365486.db2.gz	KPSHCHLQGMLKLZ-UHFFFAOYSA-N	1	1	227.308	-1.102	10	30		BAEEMO
N#CCNC(=O)C(=O)N[C@@H]1CC[N@H+]2CCC[C@H]12	ZINC000049570167	181042227	/nfs/dbraw/zinc/04/22/27/181042227.db2.gz	CWVPECJKRVEQHU-RKDXNWHRSA-N	1	1	236.275	-1.021	10	30		BAEEMO
N#CCNC(=O)C(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]12	ZINC000049570168	181041907	/nfs/dbraw/zinc/04/19/07/181041907.db2.gz	CWVPECJKRVEQHU-BDAKNGLRSA-N	1	1	236.275	-1.021	10	30		BAEEMO
N#CCNC(=O)C(=O)N[C@H]1CC[N@H+]2CCC[C@H]12	ZINC000049570169	181042011	/nfs/dbraw/zinc/04/20/11/181042011.db2.gz	CWVPECJKRVEQHU-DTWKUNHWSA-N	1	1	236.275	-1.021	10	30		BAEEMO
N#CCNC(=O)C(=O)N[C@H]1CC[N@H+]2CCC[C@@H]12	ZINC000049570170	181041778	/nfs/dbraw/zinc/04/17/78/181041778.db2.gz	CWVPECJKRVEQHU-IUCAKERBSA-N	1	1	236.275	-1.021	10	30		BAEEMO
COCC[N@@H+](C)CCNC(=O)C(=O)NCC#N	ZINC000061380914	174275914	/nfs/dbraw/zinc/27/59/14/174275914.db2.gz	OVWYOXJAVBQDNX-UHFFFAOYSA-N	1	1	242.279	-1.679	10	30		BAEEMO
CS(=O)(=O)N1CCN(/C(N)=[NH+]/O)CC1	ZINC000062085344	346200769	/nfs/dbraw/zinc/20/07/69/346200769.db2.gz	UDSVPHAAULINLC-UHFFFAOYSA-N	1	1	222.270	-1.733	10	30		BAEEMO
N/C(N[C@H]1CCCS(=O)(=O)C1)=[NH+]\O	ZINC000068942125	373094090	/nfs/dbraw/zinc/09/40/90/373094090.db2.gz	XMOFSTRURVMLBR-YFKPBYRVSA-N	1	1	207.255	-1.143	10	30		BAEEMO
N/C(N[C@@H]1CCCS(=O)(=O)C1)=[NH+]\O	ZINC000068942126	373094989	/nfs/dbraw/zinc/09/49/89/373094989.db2.gz	XMOFSTRURVMLBR-RXMQYKEDSA-N	1	1	207.255	-1.143	10	30		BAEEMO
N/C(C[NH2+]C1CCS(=O)(=O)CC1)=N\O	ZINC000070605714	361614204	/nfs/dbraw/zinc/61/42/04/361614204.db2.gz	JPEFDYNYENHSDT-UHFFFAOYSA-N	1	1	221.282	-1.100	10	30		BAEEMO
CC(=O)NC[C@H]1[NH2+][C@@H](CC#N)[C@@H](O)[C@H]1O	ZINC000096331725	384453946	/nfs/dbraw/zinc/45/39/46/384453946.db2.gz	QGCAKJXKXSRUJY-KDXUFGMBSA-N	1	1	213.237	-1.902	10	30		BAEEMO
CC[NH2+][C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000103696620	170161114	/nfs/dbraw/zinc/16/11/14/170161114.db2.gz	BIXCZKNSCJNZBL-OOJXKGFFSA-N	1	1	207.226	-2.762	10	30		BAEEMO
CC#CC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000160563856	387289136	/nfs/dbraw/zinc/28/91/36/387289136.db2.gz	XOPPOQXOMVDDOF-HTQZYQBOSA-N	1	1	203.263	-1.243	10	30		BAEEMO
CC#CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O	ZINC000160563988	387288861	/nfs/dbraw/zinc/28/88/61/387288861.db2.gz	XOPPOQXOMVDDOF-JGVFFNPUSA-N	1	1	203.263	-1.243	10	30		BAEEMO
C#C[C@H](C)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000166694299	344963504	/nfs/dbraw/zinc/96/35/04/344963504.db2.gz	OYZGONYEODYFOU-RNJXMRFFSA-N	1	1	203.263	-1.244	10	30		BAEEMO
C#C[C@H](C)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000166694459	344963688	/nfs/dbraw/zinc/96/36/88/344963688.db2.gz	OYZGONYEODYFOU-FXQIFTODSA-N	1	1	203.263	-1.244	10	30		BAEEMO
C=CCNC(=O)C[N@@H+]1C[C@H](O)C[C@@H]1CO	ZINC000179184227	366219330	/nfs/dbraw/zinc/21/93/30/366219330.db2.gz	VETZACMAEOKYOV-RKDXNWHRSA-N	1	1	214.265	-1.284	10	30		BAEEMO
C=CCNC(=O)C[N@H+]1C[C@H](O)C[C@@H]1CO	ZINC000179184227	366219327	/nfs/dbraw/zinc/21/93/27/366219327.db2.gz	VETZACMAEOKYOV-RKDXNWHRSA-N	1	1	214.265	-1.284	10	30		BAEEMO
C=CCNC(=O)C[N@@H+]1C[C@@H](O)C[C@@H]1CO	ZINC000179184242	366219460	/nfs/dbraw/zinc/21/94/60/366219460.db2.gz	VETZACMAEOKYOV-BDAKNGLRSA-N	1	1	214.265	-1.284	10	30		BAEEMO
C=CCNC(=O)C[N@H+]1C[C@@H](O)C[C@@H]1CO	ZINC000179184242	366219457	/nfs/dbraw/zinc/21/94/57/366219457.db2.gz	VETZACMAEOKYOV-BDAKNGLRSA-N	1	1	214.265	-1.284	10	30		BAEEMO
C#CCNC(=O)[C@H](C)[N@H+]1C[C@H](O)C[C@@H]1CO	ZINC000184737612	324177764	/nfs/dbraw/zinc/17/77/64/324177764.db2.gz	ZBJGIYLJMBSBGI-IVZWLZJFSA-N	1	1	226.276	-1.448	10	30		BAEEMO
N=C(NC(N)=[NH2+])S[C@@H]1CC(=O)NC1=O	ZINC000215756438	371627360	/nfs/dbraw/zinc/62/73/60/371627360.db2.gz	HUAZVEYBLIWRBY-UWTATZPHSA-N	1	1	215.238	-1.657	10	30		BAEEMO
N=C(NC(N)=[NH2+])S[C@H]1CC(=O)NC1=O	ZINC000215756493	371627490	/nfs/dbraw/zinc/62/74/90/371627490.db2.gz	HUAZVEYBLIWRBY-REOHCLBHSA-N	1	1	215.238	-1.657	10	30		BAEEMO
N/C(=N\O)N1CCC[N@@H+](CCO)CC1	ZINC000227380122	371849428	/nfs/dbraw/zinc/84/94/28/371849428.db2.gz	MIQJZTUOMCJFDL-UHFFFAOYSA-N	1	1	202.258	-1.310	10	30		BAEEMO
N/C(=N\O)N1CCC[N@H+](CCO)CC1	ZINC000227380122	371849420	/nfs/dbraw/zinc/84/94/20/371849420.db2.gz	MIQJZTUOMCJFDL-UHFFFAOYSA-N	1	1	202.258	-1.310	10	30		BAEEMO
N[NH+]=C(N)N1CCCN(CCO)CC1	ZINC000227384390	344137943	/nfs/dbraw/zinc/13/79/43/344137943.db2.gz	IBFCQFQSKREEFZ-UHFFFAOYSA-N	1	1	201.274	-1.825	10	30		BAEEMO
C[C@@H]1CS(=O)(=O)CCN1/C(N)=[NH+]/O	ZINC000228858204	351442650	/nfs/dbraw/zinc/44/26/50/351442650.db2.gz	QRLGHRMDSMFTON-RXMQYKEDSA-N	1	1	207.255	-1.191	10	30		BAEEMO
C[C@H]1CS(=O)(=O)CCN1/C(N)=[NH+]/O	ZINC000228858216	345407813	/nfs/dbraw/zinc/40/78/13/345407813.db2.gz	QRLGHRMDSMFTON-YFKPBYRVSA-N	1	1	207.255	-1.191	10	30		BAEEMO
C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](O)C[C@@H]1CO	ZINC000249378532	388718912	/nfs/dbraw/zinc/71/89/12/388718912.db2.gz	ZBJGIYLJMBSBGI-AEJSXWLSSA-N	1	1	226.276	-1.448	10	30		BAEEMO
C[C@@H](C#N)S(=O)(=O)N1CCOC[C@H]1[NH3+]	ZINC000251071636	350889944	/nfs/dbraw/zinc/88/99/44/350889944.db2.gz	YRXKBQXQXUVNDK-BQBZGAKWSA-N	1	1	219.266	-1.155	10	30		BAEEMO
C[C@H](C#N)S(=O)(=O)N1CCOC[C@H]1[NH3+]	ZINC000251071639	362835955	/nfs/dbraw/zinc/83/59/55/362835955.db2.gz	YRXKBQXQXUVNDK-RQJHMYQMSA-N	1	1	219.266	-1.155	10	30		BAEEMO
C#C[C@H](C)[NH2+][C@H]1CS(=O)(=O)C[C@H]1O	ZINC000253156573	368571969	/nfs/dbraw/zinc/57/19/69/368571969.db2.gz	OYZGONYEODYFOU-BIIVOSGPSA-N	1	1	203.263	-1.244	10	30		BAEEMO
C#C[C@H](C)[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000253156575	368571339	/nfs/dbraw/zinc/57/13/39/368571339.db2.gz	OYZGONYEODYFOU-XLPZGREQSA-N	1	1	203.263	-1.244	10	30		BAEEMO
C[C@H]1[C@H](N/C(N)=[NH+]/O)CCS1(=O)=O	ZINC000306477800	360125234	/nfs/dbraw/zinc/12/52/34/360125234.db2.gz	AKRFHNWYFTUWMJ-CRCLSJGQSA-N	1	1	207.255	-1.145	10	30		BAEEMO
C[C@@H]1[C@H](N/C(N)=[NH+]/O)CCS1(=O)=O	ZINC000306477802	360125419	/nfs/dbraw/zinc/12/54/19/360125419.db2.gz	AKRFHNWYFTUWMJ-RFZPGFLSSA-N	1	1	207.255	-1.145	10	30		BAEEMO
C[C@@H]1[C@@H](N/C(N)=[NH+]/O)CCS1(=O)=O	ZINC000306477804	360125090	/nfs/dbraw/zinc/12/50/90/360125090.db2.gz	AKRFHNWYFTUWMJ-UHNVWZDZSA-N	1	1	207.255	-1.145	10	30		BAEEMO
C[C@H]1[C@@H](N/C(N)=[NH+]/O)CCS1(=O)=O	ZINC000306477808	360124966	/nfs/dbraw/zinc/12/49/66/360124966.db2.gz	AKRFHNWYFTUWMJ-WHFBIAKZSA-N	1	1	207.255	-1.145	10	30		BAEEMO
N#C[C@@H]1CNC[C@@H]1NC(=O)[C@@H]1CC[NH2+]C1	ZINC000309657656	632621994	/nfs/dbraw/zinc/62/19/94/632621994.db2.gz	WQYHVONUXDBPSJ-HLTSFMKQSA-N	1	1	208.265	-1.176	10	30		BAEEMO
N#C[C@@H]1CNC[C@H]1NC(=O)[C@@H]1CC[NH2+]C1	ZINC000309657661	632621351	/nfs/dbraw/zinc/62/13/51/632621351.db2.gz	WQYHVONUXDBPSJ-IWSPIJDZSA-N	1	1	208.265	-1.176	10	30		BAEEMO
N#C[C@H]1CNC[C@@H]1NC(=O)[C@H]1CC[NH2+]C1	ZINC000379465005	712384925	/nfs/dbraw/zinc/38/49/25/712384925.db2.gz	WQYHVONUXDBPSJ-CIUDSAMLSA-N	1	1	208.265	-1.176	10	30		BAEEMO
N#C[C@@H]1CNC[C@H]1NC(=O)[C@H]1CC[NH2+]C1	ZINC000379465006	712385026	/nfs/dbraw/zinc/38/50/26/712385026.db2.gz	WQYHVONUXDBPSJ-DJLDLDEBSA-N	1	1	208.265	-1.176	10	30		BAEEMO
N#C[C@H]1CNC[C@H]1NC(=O)[C@H]1CC[NH2+]C1	ZINC000379465007	712384831	/nfs/dbraw/zinc/38/48/31/712384831.db2.gz	WQYHVONUXDBPSJ-XHNCKOQMSA-N	1	1	208.265	-1.176	10	30		BAEEMO
N#C[C@@H]1CNC[C@@H]1NC(=O)[C@H]1CC[NH2+]C1	ZINC000379465008	712384819	/nfs/dbraw/zinc/38/48/19/712384819.db2.gz	WQYHVONUXDBPSJ-YIZRAAEISA-N	1	1	208.265	-1.176	10	30		BAEEMO
CN(C)C(N(C)C)=[n+]1[n-][n+](O)c2c1=CC=CN2	ZINC000575418052	387026412	/nfs/dbraw/zinc/02/64/12/387026412.db2.gz	UTIUYYWYPFDZPG-UHFFFAOYSA-N	1	1	237.287	-1.179	10	30		BAEEMO
CC#C[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000584615780	358280285	/nfs/dbraw/zinc/28/02/85/358280285.db2.gz	FVCKCPSCEKYBHM-KVEIKIFDSA-N	1	1	201.222	-2.575	10	30		BAEEMO
CC#C[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000584615781	358280389	/nfs/dbraw/zinc/28/03/89/358280389.db2.gz	FVCKCPSCEKYBHM-SYHAXYEDSA-N	1	1	201.222	-2.575	10	30		BAEEMO
CCNC1=[NH+][C@@H]2[C@@H](O[C@@H](CO)[C@H](O)[C@H]2O)S1	ZINC000669678879	487634137	/nfs/dbraw/zinc/63/41/37/487634137.db2.gz	PPAIMZHKIXDJRN-WXUMCUSRSA-N	1	1	248.304	-1.494	10	30		BAEEMO
COCC#CC[N@H+]1CCC[C@](O)(C(N)=O)C1	ZINC000671556220	487618756	/nfs/dbraw/zinc/61/87/56/487618756.db2.gz	BAIUWYRALHWGHV-LLVKDONJSA-N	1	1	226.276	-1.052	10	30		BAEEMO
COCC#CC[N@H+]1CCC[C@@](O)(C(N)=O)C1	ZINC000671556221	487618837	/nfs/dbraw/zinc/61/88/37/487618837.db2.gz	BAIUWYRALHWGHV-NSHDSACASA-N	1	1	226.276	-1.052	10	30		BAEEMO
C#CCNC(=O)CN(C)C[C@H]1C[N@@H+](C)CCO1	ZINC000707861243	712180427	/nfs/dbraw/zinc/18/04/27/712180427.db2.gz	QWGSUKAUCFHQCP-LLVKDONJSA-N	1	1	239.319	-1.002	10	30		BAEEMO
C#CCNC(=O)CN(C)C[C@H]1C[N@H+](C)CCO1	ZINC000707861243	712180426	/nfs/dbraw/zinc/18/04/26/712180426.db2.gz	QWGSUKAUCFHQCP-LLVKDONJSA-N	1	1	239.319	-1.002	10	30		BAEEMO
C#CCNC(=O)CN(C)C[C@@H]1C[N@@H+](C)CCO1	ZINC000707861251	712180198	/nfs/dbraw/zinc/18/01/98/712180198.db2.gz	QWGSUKAUCFHQCP-NSHDSACASA-N	1	1	239.319	-1.002	10	30		BAEEMO
C#CCNC(=O)CN(C)C[C@@H]1C[N@H+](C)CCO1	ZINC000707861251	712180196	/nfs/dbraw/zinc/18/01/96/712180196.db2.gz	QWGSUKAUCFHQCP-NSHDSACASA-N	1	1	239.319	-1.002	10	30		BAEEMO