smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OCC1([NH2+]Cc2nccs2)CC1	159646117	538035071	/nfs/dbraw/zinc/03/50/71/538035071.db2.gz	FVJRTNCYAQVZNO-UHFFFAOYSA-N	1	1	184.264	0.758	10	70		ACIEMO
CO[C@@H](C)C[N@@H+](C)[C@@H](C)CO	159651033	538035347	/nfs/dbraw/zinc/03/53/47/538035347.db2.gz	QDHKKQIJIMHFJE-YUMQZZPRSA-N	1	1	161.245	0.334	10	70		ACIEMO
CO[C@H](C)C[N@@H+](C)[C@@H](C)CO	159651178	538035423	/nfs/dbraw/zinc/03/54/23/538035423.db2.gz	QDHKKQIJIMHFJE-JGVFFNPUSA-N	1	1	161.245	0.334	10	70		ACIEMO
CCn1ccnc1C[NH2+]C1(CO)CC1	159652397	538036278	/nfs/dbraw/zinc/03/62/78/538036278.db2.gz	GOXJTDKFESVQPM-UHFFFAOYSA-N	1	1	195.266	0.518	10	70		ACIEMO
Cc1[nH]ncc1C[NH2+]C(C)(C)[C@H](C)O	160601939	538044075	/nfs/dbraw/zinc/04/40/75/538044075.db2.gz	YCYOYZVESLWYBL-QMMMGPOBSA-N	1	1	197.282	0.967	10	70		ACIEMO
C[C@H](CO)C[N@@H+](C)[C@@H]1CCOC1	160391578	538044271	/nfs/dbraw/zinc/04/42/71/538044271.db2.gz	HIHQNBRUYDKPHV-DTWKUNHWSA-N	1	1	173.256	0.336	10	70		ACIEMO
Cc1[nH]ncc1C[NH2+]C(C)(C)[C@@H](C)O	160601808	538044310	/nfs/dbraw/zinc/04/43/10/538044310.db2.gz	YCYOYZVESLWYBL-MRVPVSSYSA-N	1	1	197.282	0.967	10	70		ACIEMO
C[C@@H](CO)C[N@@H+](C)[C@@H]1CCOC1	160391713	538045841	/nfs/dbraw/zinc/04/58/41/538045841.db2.gz	HIHQNBRUYDKPHV-RKDXNWHRSA-N	1	1	173.256	0.336	10	70		ACIEMO
COC[C@H](C)C[N@H+](C)CCN	160766642	538048965	/nfs/dbraw/zinc/04/89/65/538048965.db2.gz	KMDURFMQPSCJOK-MRVPVSSYSA-N	1	1	160.261	0.159	10	70		ACIEMO
COC[C@H](C)C[N@@H+](C)CCN	160766642	538048969	/nfs/dbraw/zinc/04/89/69/538048969.db2.gz	KMDURFMQPSCJOK-MRVPVSSYSA-N	1	1	160.261	0.159	10	70		ACIEMO
COC[C@@H](C)C[N@H+](C)CCN	160766520	538050932	/nfs/dbraw/zinc/05/09/32/538050932.db2.gz	KMDURFMQPSCJOK-QMMMGPOBSA-N	1	1	160.261	0.159	10	70		ACIEMO
COC[C@@H](C)C[N@@H+](C)CCN	160766520	538050939	/nfs/dbraw/zinc/05/09/39/538050939.db2.gz	KMDURFMQPSCJOK-QMMMGPOBSA-N	1	1	160.261	0.159	10	70		ACIEMO
Cn1ccc(C[N@H+](C)C(C)(C)CO)n1	160791587	538051073	/nfs/dbraw/zinc/05/10/73/538051073.db2.gz	AVGUZHAXHQNGPJ-UHFFFAOYSA-N	1	1	197.282	0.623	10	70		ACIEMO
Cn1ccc(C[N@@H+](C)C(C)(C)CO)n1	160791587	538051079	/nfs/dbraw/zinc/05/10/79/538051079.db2.gz	AVGUZHAXHQNGPJ-UHFFFAOYSA-N	1	1	197.282	0.623	10	70		ACIEMO
CCC[N@@H+](CCO)C[C@H](C)CO	160922086	538052112	/nfs/dbraw/zinc/05/21/12/538052112.db2.gz	IDJMJRRGCYEIOH-VIFPVBQESA-N	1	1	175.272	0.319	10	70		ACIEMO
CCOCC[N@@H+](CC)C[C@H](C)CO	160947126	538052578	/nfs/dbraw/zinc/05/25/78/538052578.db2.gz	VBQCHAADTKVHSA-JTQLQIEISA-N	1	1	189.299	0.973	10	70		ACIEMO
CC[NH+]1CCN(C[C@@H](C)CO)CC1	160912092	538053261	/nfs/dbraw/zinc/05/32/61/538053261.db2.gz	LWOPOEMMBMLJKQ-SNVBAGLBSA-N	1	1	186.299	0.252	10	70		ACIEMO
COC[C@H]1CC[N@@H+](C[C@H](C)CO)C1	160956042	538053384	/nfs/dbraw/zinc/05/33/84/538053384.db2.gz	DFRFSVUBPUYYAF-UWVGGRQHSA-N	1	1	187.283	0.583	10	70		ACIEMO
CC[C@H]1C[N@@H+](C[C@@H](C)CO)CCO1	160919223	538053630	/nfs/dbraw/zinc/05/36/30/538053630.db2.gz	FYCUFTUHCYYBKJ-ZJUUUORDSA-N	1	1	187.283	0.726	10	70		ACIEMO
C[C@H](CO)C[N@@H+](CCO)C1CC1	160919942	538053649	/nfs/dbraw/zinc/05/36/49/538053649.db2.gz	SQWXDGIUMIGOMX-QMMMGPOBSA-N	1	1	173.256	0.072	10	70		ACIEMO
C[C@H](O)CC[N@@H+](C)C[C@@H](C)CO	160959277	538054310	/nfs/dbraw/zinc/05/43/10/538054310.db2.gz	KFNHMDWLDRTBEZ-BDAKNGLRSA-N	1	1	175.272	0.318	10	70		ACIEMO
CC[N@@H+](C[C@H](C)CO)CC(C)(C)O	160951078	538054424	/nfs/dbraw/zinc/05/44/24/538054424.db2.gz	MYQNLVYGIOAEMC-VIFPVBQESA-N	1	1	189.299	0.708	10	70		ACIEMO
CO[C@H](C)C[N@H+](CCN)C(C)C	161013799	538054839	/nfs/dbraw/zinc/05/48/39/538054839.db2.gz	CTOZYKCGOBQEDT-SECBINFHSA-N	1	1	174.288	0.690	10	70		ACIEMO
CO[C@H](C)C[N@@H+](CCN)C(C)C	161013799	538054846	/nfs/dbraw/zinc/05/48/46/538054846.db2.gz	CTOZYKCGOBQEDT-SECBINFHSA-N	1	1	174.288	0.690	10	70		ACIEMO
CC(C)[N@H+](CCO)C[C@@H](C)CO	160929289	538055191	/nfs/dbraw/zinc/05/51/91/538055191.db2.gz	DQKDFPFHJGYFAM-SECBINFHSA-N	1	1	175.272	0.318	10	70		ACIEMO
C[C@H](CO)C[N@H+]1CCC[C@@H]1CO	160932395	538055344	/nfs/dbraw/zinc/05/53/44/538055344.db2.gz	INOQCYRUIAPCNP-DTWKUNHWSA-N	1	1	173.256	0.072	10	70		ACIEMO
C[C@@H](CO)C[N@@H+](CCO)C1CC1	160920060	538055352	/nfs/dbraw/zinc/05/53/52/538055352.db2.gz	SQWXDGIUMIGOMX-MRVPVSSYSA-N	1	1	173.256	0.072	10	70		ACIEMO
C[C@@H](CO)C[N@H+]1CCC[C@H](CO)C1	160914631	538055359	/nfs/dbraw/zinc/05/53/59/538055359.db2.gz	VPIYACBUJLFGAX-ZJUUUORDSA-N	1	1	187.283	0.319	10	70		ACIEMO
CC(C)[N@H+](CCO)C[C@H](C)CO	160929417	538055392	/nfs/dbraw/zinc/05/53/92/538055392.db2.gz	DQKDFPFHJGYFAM-VIFPVBQESA-N	1	1	175.272	0.318	10	70		ACIEMO
CC[C@@H]1COCC[N@H+]1C[C@@H](C)CO	160951738	538055401	/nfs/dbraw/zinc/05/54/01/538055401.db2.gz	URJRZFAQRJXJCL-NXEZZACHSA-N	1	1	187.283	0.726	10	70		ACIEMO
CC[C@H]1COCC[N@H+]1C[C@@H](C)CO	160951858	538055449	/nfs/dbraw/zinc/05/54/49/538055449.db2.gz	URJRZFAQRJXJCL-ZJUUUORDSA-N	1	1	187.283	0.726	10	70		ACIEMO
CC[C@@H]1C[N@@H+](C[C@@H](C)CO)CCO1	160919077	538055606	/nfs/dbraw/zinc/05/56/06/538055606.db2.gz	FYCUFTUHCYYBKJ-NXEZZACHSA-N	1	1	187.283	0.726	10	70		ACIEMO
CO[C@@H](C)C[N@H+](CCN)C(C)C	161013930	538055645	/nfs/dbraw/zinc/05/56/45/538055645.db2.gz	CTOZYKCGOBQEDT-VIFPVBQESA-N	1	1	174.288	0.690	10	70		ACIEMO
CO[C@@H](C)C[N@@H+](CCN)C(C)C	161013930	538055652	/nfs/dbraw/zinc/05/56/52/538055652.db2.gz	CTOZYKCGOBQEDT-VIFPVBQESA-N	1	1	174.288	0.690	10	70		ACIEMO
CC[N@@H+](C[C@@H](C)CO)CC(C)(C)O	160950943	538055753	/nfs/dbraw/zinc/05/57/53/538055753.db2.gz	MYQNLVYGIOAEMC-SECBINFHSA-N	1	1	189.299	0.708	10	70		ACIEMO
CCC[N@@H+](CCO)C[C@@H](C)CO	160921946	538055879	/nfs/dbraw/zinc/05/58/79/538055879.db2.gz	IDJMJRRGCYEIOH-SECBINFHSA-N	1	1	175.272	0.319	10	70		ACIEMO
CC[NH+]1CCN(C[C@H](C)CO)CC1	160912240	538056279	/nfs/dbraw/zinc/05/62/79/538056279.db2.gz	LWOPOEMMBMLJKQ-JTQLQIEISA-N	1	1	186.299	0.252	10	70		ACIEMO
CCOCC[N@@H+](CC)C[C@@H](C)CO	160947013	538056309	/nfs/dbraw/zinc/05/63/09/538056309.db2.gz	VBQCHAADTKVHSA-SNVBAGLBSA-N	1	1	189.299	0.973	10	70		ACIEMO
C[C@@H](O)CC[N@@H+](C)C[C@@H](C)CO	160959396	538056334	/nfs/dbraw/zinc/05/63/34/538056334.db2.gz	KFNHMDWLDRTBEZ-RKDXNWHRSA-N	1	1	175.272	0.318	10	70		ACIEMO
COC[C@H]1CC[N@@H+](C[C@@H](C)CO)C1	160956162	538056404	/nfs/dbraw/zinc/05/64/04/538056404.db2.gz	DFRFSVUBPUYYAF-ZJUUUORDSA-N	1	1	187.283	0.583	10	70		ACIEMO
C[C@H](CO)C[N@H+]1CCC[C@H](CO)C1	160914551	538056679	/nfs/dbraw/zinc/05/66/79/538056679.db2.gz	VPIYACBUJLFGAX-UWVGGRQHSA-N	1	1	187.283	0.319	10	70		ACIEMO
C[C@@H](CO)C[N@H+]1CCC[C@@H]1CO	160932458	538057003	/nfs/dbraw/zinc/05/70/03/538057003.db2.gz	INOQCYRUIAPCNP-RKDXNWHRSA-N	1	1	173.256	0.072	10	70		ACIEMO
CC[C@H](CSC)[NH2+]C1CNC1	217328040	572103977	/nfs/dbraw/zinc/10/39/77/572103977.db2.gz	YUXKHBVYIUHADO-SSDOTTSWSA-N	1	1	174.313	0.689	10	70		ACIEMO
C[N@H+](Cc1ccoc1)C[C@@H](O)CO	216744956	572000665	/nfs/dbraw/zinc/00/06/65/572000665.db2.gz	FCSMEJMQPNZEGO-SECBINFHSA-N	1	1	185.223	0.065	10	70		ACIEMO
C[C@H]1CO[C@H](C)C[N@@H+]1[C@@H](C)[C@@H](C)O	216921032	573728440	/nfs/dbraw/zinc/72/84/40/573728440.db2.gz	DORQAEOSZKUROY-QCLAVDOMSA-N	1	1	187.283	0.865	10	70		ACIEMO
CC[C@@H](C[NH2+]C)N1CCN(C)[C@@H](C)C1	216708398	571944488	/nfs/dbraw/zinc/94/44/88/571944488.db2.gz	YLTCQLIWIYKEJM-QWRGUYRKSA-N	1	1	199.342	0.620	10	70		ACIEMO
Cc1nc(C[NH2+]C(C)(C)[C@@H](C)O)c[nH]1	160606977	571944563	/nfs/dbraw/zinc/94/45/63/571944563.db2.gz	BWAYAJQJYFYMSY-SSDOTTSWSA-N	1	1	197.282	0.967	10	70		ACIEMO
C[C@@H](C[NH2+]C1COC1)N1CCCC1	160942999	571944764	/nfs/dbraw/zinc/94/47/64/571944764.db2.gz	HOBYFKBFFLTOBR-VIFPVBQESA-N	1	1	184.283	0.459	10	70		ACIEMO
CC[C@H](C[NH2+]C)N1CCN(C)[C@@H](C)C1	216708441	571947294	/nfs/dbraw/zinc/94/72/94/571947294.db2.gz	YLTCQLIWIYKEJM-WDEREUQCSA-N	1	1	199.342	0.620	10	70		ACIEMO
CCC(CC)[N@@H+](C)C[C@@H](O)CO	216746480	572046307	/nfs/dbraw/zinc/04/63/07/572046307.db2.gz	HHHDOEWDXZHLTF-SECBINFHSA-N	1	1	175.272	0.460	10	70		ACIEMO
CC[C@@H](CSC)[NH2+]C1CNC1	217328037	572103778	/nfs/dbraw/zinc/10/37/78/572103778.db2.gz	YUXKHBVYIUHADO-ZETCQYMHSA-N	1	1	174.313	0.689	10	70		ACIEMO
C[C@H](CO)C[N@H+]1CCCC[C@@H]1CO	160920511	572221039	/nfs/dbraw/zinc/22/10/39/572221039.db2.gz	FPGZWARXYUDQEB-VHSXEESVSA-N	1	1	187.283	0.462	10	70		ACIEMO
CCOC(=O)[C@H]([NH3+])C[SiH](C)C	307788241	572521516	/nfs/dbraw/zinc/52/15/16/572521516.db2.gz	DXNJWELPEOUVCJ-ZCFIWIBFSA-N	1	1	175.304	0.364	10	70		ACIEMO
CCOC(=O)[C@@H]([NH3+])C[SiH](C)C	307788229	572521649	/nfs/dbraw/zinc/52/16/49/572521649.db2.gz	DXNJWELPEOUVCJ-LURJTMIESA-N	1	1	175.304	0.364	10	70		ACIEMO
[N-]=[N+]=NC(=O)[C@@H](N)CCCC[NH3+]	238563026	572822656	/nfs/dbraw/zinc/82/26/56/572822656.db2.gz	UDLNZXQOGDGYEP-YFKPBYRVSA-N	1	1	171.204	0.280	10	70		ACIEMO
CC[C@H]1CN(CCO)CC[C@@H]1[NH2+]C	159480200	573408110	/nfs/dbraw/zinc/40/81/10/573408110.db2.gz	BDTUHMMFKOCWDU-UWVGGRQHSA-N	1	1	186.299	0.299	10	70		ACIEMO
CC[C@@H]1CN(CCO)CC[C@@H]1[NH2+]C	159480072	573408390	/nfs/dbraw/zinc/40/83/90/573408390.db2.gz	BDTUHMMFKOCWDU-ZJUUUORDSA-N	1	1	186.299	0.299	10	70		ACIEMO
C[C@H](O)[C@H](C)[N@H+]1C[C@@H](C)OC[C@@H]1C	216921052	573729757	/nfs/dbraw/zinc/72/97/57/573729757.db2.gz	DORQAEOSZKUROY-JXUBOQSCSA-N	1	1	187.283	0.865	10	70		ACIEMO
C[C@@H](O)C[N@@H+](C)[C@H](C)CN(C)C	217708024	574028999	/nfs/dbraw/zinc/02/89/99/574028999.db2.gz	VTZVYOITHSZQBL-RKDXNWHRSA-N	1	1	174.288	0.249	10	70		ACIEMO
C[C@@H](O)CN(C)[C@H](C)C[NH+](C)C	217708024	574029001	/nfs/dbraw/zinc/02/90/01/574029001.db2.gz	VTZVYOITHSZQBL-RKDXNWHRSA-N	1	1	174.288	0.249	10	70		ACIEMO
C[NH2+]CCC[N@H+]1CC[C@H](CCO)C1	159765548	486974616	/nfs/dbraw/zinc/97/46/16/486974616.db2.gz	CQKRCPUBAHWDEY-SNVBAGLBSA-N	1	1	186.299	0.300	10	70		ACIEMO
C[NH2+]CCC[N@H+]1CC[C@@H](CCO)C1	159765689	486975188	/nfs/dbraw/zinc/97/51/88/486975188.db2.gz	CQKRCPUBAHWDEY-JTQLQIEISA-N	1	1	186.299	0.300	10	70		ACIEMO
C[C@@H](CO)[N@@H+](C)CCCCCCO	218149500	582540794	/nfs/dbraw/zinc/54/07/94/582540794.db2.gz	BHEWKHLCTCTOHM-JTQLQIEISA-N	1	1	189.299	0.852	10	70		ACIEMO
CCC[C@@H](C)[N@H+]1CCO[C@@H](CO)C1	218590341	490070039	/nfs/dbraw/zinc/07/00/39/490070039.db2.gz	YMPREIXBBJLAEY-NXEZZACHSA-N	1	1	187.283	0.868	10	70		ACIEMO
CCC[C@H](C)[N@H+]1CCO[C@@H](CO)C1	218590414	490070278	/nfs/dbraw/zinc/07/02/78/490070278.db2.gz	YMPREIXBBJLAEY-VHSXEESVSA-N	1	1	187.283	0.868	10	70		ACIEMO
CO[C@H]1CC[N@H+]([C@H]2CCN(C)C2)C1	218000449	344408937	/nfs/dbraw/zinc/40/89/37/344408937.db2.gz	SYHFWTXUGMOQKS-UWVGGRQHSA-N	1	1	184.283	0.411	10	70		ACIEMO
CO[C@H]1CCN([C@H]2CC[N@H+](C)C2)C1	218000449	344408938	/nfs/dbraw/zinc/40/89/38/344408938.db2.gz	SYHFWTXUGMOQKS-UWVGGRQHSA-N	1	1	184.283	0.411	10	70		ACIEMO
CO[C@H]1CCN([C@H]2CC[N@@H+](C)C2)C1	218000449	344408939	/nfs/dbraw/zinc/40/89/39/344408939.db2.gz	SYHFWTXUGMOQKS-UWVGGRQHSA-N	1	1	184.283	0.411	10	70		ACIEMO
CC[N@H+]1CCN(C(C)=O)C(C)(C)C1	217702591	344405233	/nfs/dbraw/zinc/40/52/33/344405233.db2.gz	SWUIPJVNCBSYKT-UHFFFAOYSA-N	1	1	184.283	0.949	10	70		ACIEMO
CN(C)N[C@@H]1CC[N@H+]2CCC[C@@H]12	218395350	344412104	/nfs/dbraw/zinc/41/21/04/344412104.db2.gz	USMGQJMJQTYKIR-BDAKNGLRSA-N	1	1	169.272	0.289	10	70		ACIEMO
NC(=[NH2+])c1cc(O)cc(F)c1	159747282	344151538	/nfs/dbraw/zinc/15/15/38/344151538.db2.gz	UVFDSMRCCBZIMK-UHFFFAOYSA-N	1	1	154.144	0.815	10	70		ACIEMO
N#CN[C@H]1CC[N@H+]2CCC[C@@H]2C1	160958803	344181690	/nfs/dbraw/zinc/18/16/90/344181690.db2.gz	WQTYVLJVGXXLSB-DTWKUNHWSA-N	1	1	165.240	0.684	10	70		ACIEMO
C[C@@H]1C[C@H](NC#N)CC[N@H+]1C	160959056	344181566	/nfs/dbraw/zinc/18/15/66/344181566.db2.gz	DNTIYYKWOAMWEB-HTQZYQBOSA-N	1	1	153.229	0.540	10	70		ACIEMO
N#CN[C@@H]1CC[N@H+]2CCC[C@@H]2C1	160958547	344181595	/nfs/dbraw/zinc/18/15/95/344181595.db2.gz	WQTYVLJVGXXLSB-RKDXNWHRSA-N	1	1	165.240	0.684	10	70		ACIEMO
C[C@H]1C[C@H](NC#N)CC[N@H+]1C	160959173	344181601	/nfs/dbraw/zinc/18/16/01/344181601.db2.gz	DNTIYYKWOAMWEB-JGVFFNPUSA-N	1	1	153.229	0.540	10	70		ACIEMO
C[C@@H]1C[C@@H](NC#N)CC[N@H+]1C	160959311	344181657	/nfs/dbraw/zinc/18/16/57/344181657.db2.gz	DNTIYYKWOAMWEB-SFYZADRCSA-N	1	1	153.229	0.540	10	70		ACIEMO
C[C@H]1C[C@@H](NC#N)CC[N@H+]1C	160959432	344181802	/nfs/dbraw/zinc/18/18/02/344181802.db2.gz	DNTIYYKWOAMWEB-YUMQZZPRSA-N	1	1	153.229	0.540	10	70		ACIEMO
N#CN[C@H]1CC[N@H+]2CCC[C@H]2C1	160958935	344181810	/nfs/dbraw/zinc/18/18/10/344181810.db2.gz	WQTYVLJVGXXLSB-IUCAKERBSA-N	1	1	165.240	0.684	10	70		ACIEMO
N#CN[C@@H]1CC[N@H+]2CCC[C@H]2C1	160958680	344181853	/nfs/dbraw/zinc/18/18/53/344181853.db2.gz	WQTYVLJVGXXLSB-BDAKNGLRSA-N	1	1	165.240	0.684	10	70		ACIEMO
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CC(C)[C@H](C)[N@@H+](C)C[C@@H](O)CN	218274665	409514230	/nfs/dbraw/zinc/51/42/30/409514230.db2.gz	RHIGPKOUCVFCIV-IUCAKERBSA-N	1	1	174.288	0.282	10	70		ACIEMO
CC(C)[C@@H](C)[N@H+](C)C[C@@H](O)CN	218274612	409514530	/nfs/dbraw/zinc/51/45/30/409514530.db2.gz	RHIGPKOUCVFCIV-BDAKNGLRSA-N	1	1	174.288	0.282	10	70		ACIEMO
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