smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](O)[C@H]1CC[N@@H+](CCCCO)C1	159428114	538034050	/nfs/dbraw/zinc/03/40/50/538034050.db2.gz	LNXROUYKWKDRPX-UWVGGRQHSA-N	1	1	187.283	0.462	20	70		ACIDMO
C[C@@H](O)CC[N@@H+](C)CCn1ccnc1	159606232	538034175	/nfs/dbraw/zinc/03/41/75/538034175.db2.gz	JLUPHCIOJGEMJC-SNVBAGLBSA-N	1	1	197.282	0.586	20	70		ACIDMO
C[C@@H](O)[C@H]1CC[N@@H+](CCCCO)C1	159428258	538035179	/nfs/dbraw/zinc/03/51/79/538035179.db2.gz	LNXROUYKWKDRPX-ZJUUUORDSA-N	1	1	187.283	0.462	20	70		ACIDMO
COC[C@H](C)[N@H+]1CC[C@H]([C@@H](C)O)C1	159458514	538035880	/nfs/dbraw/zinc/03/58/80/538035880.db2.gz	ZHLOBRPAYZBBSC-AEJSXWLSSA-N	1	1	187.283	0.724	20	70		ACIDMO
C[C@@H](O)[C@@H]1CC[N@@H+](CCCCO)C1	159428005	538035990	/nfs/dbraw/zinc/03/59/90/538035990.db2.gz	LNXROUYKWKDRPX-NXEZZACHSA-N	1	1	187.283	0.462	20	70		ACIDMO
C[C@H](O)CC[N@@H+](C)CCn1ccnc1	159606152	538036671	/nfs/dbraw/zinc/03/66/71/538036671.db2.gz	JLUPHCIOJGEMJC-JTQLQIEISA-N	1	1	197.282	0.586	20	70		ACIDMO
C[C@H](O)[C@@H]1CC[N@@H+](CCCCO)C1	159427880	538037541	/nfs/dbraw/zinc/03/75/41/538037541.db2.gz	LNXROUYKWKDRPX-VHSXEESVSA-N	1	1	187.283	0.462	20	70		ACIDMO
CC[N@H+]1CCN(C(=O)N(C)C)C[C@H]1C	159752806	538041431	/nfs/dbraw/zinc/04/14/31/538041431.db2.gz	SUFXOQBUIRZCKC-SECBINFHSA-N	1	1	199.298	0.694	20	70		ACIDMO
CC[N@H+]1CCN(C(=O)N(C)C)C[C@@H]1C	159752670	538041615	/nfs/dbraw/zinc/04/16/15/538041615.db2.gz	SUFXOQBUIRZCKC-VIFPVBQESA-N	1	1	199.298	0.694	20	70		ACIDMO
C[N@@H+](CCO)Cc1cncc(F)c1	160129694	538041997	/nfs/dbraw/zinc/04/19/97/538041997.db2.gz	PQSAOCHDEMTRBA-UHFFFAOYSA-N	1	1	184.214	0.645	20	70		ACIDMO
C[C@H](O)CC[N@@H+](C)CC(C)(C)CO	160389736	538045370	/nfs/dbraw/zinc/04/53/70/538045370.db2.gz	VYNNKIXZRFXFGX-VIFPVBQESA-N	1	1	189.299	0.708	20	70		ACIDMO
CC[N@@H+](CCCO)[C@@H]1CCOC1	160375230	538046209	/nfs/dbraw/zinc/04/62/09/538046209.db2.gz	BUIVILBPUYEFJG-SECBINFHSA-N	1	1	173.256	0.480	20	70		ACIDMO
C[C@@H](O)CC[N@@H+](C)CC(C)(C)CO	160389877	538046271	/nfs/dbraw/zinc/04/62/71/538046271.db2.gz	VYNNKIXZRFXFGX-SECBINFHSA-N	1	1	189.299	0.708	20	70		ACIDMO
CC[N@@H+](CCCO)[C@H]1CCOC1	160375364	538046620	/nfs/dbraw/zinc/04/66/20/538046620.db2.gz	BUIVILBPUYEFJG-VIFPVBQESA-N	1	1	173.256	0.480	20	70		ACIDMO
CO[C@H](C)C[N@@H+](CCO)C(C)C	160813720	538049625	/nfs/dbraw/zinc/04/96/25/538049625.db2.gz	FULJEXCPAQNVIS-SECBINFHSA-N	1	1	175.272	0.724	20	70		ACIDMO
CC[N@@H+](CCCO)Cc1ccn(C)n1	160791265	538050043	/nfs/dbraw/zinc/05/00/43/538050043.db2.gz	LBSHLPKEQKRPPK-UHFFFAOYSA-N	1	1	197.282	0.624	20	70		ACIDMO
CC[N@H+](CCCO)Cc1ccn(C)n1	160791265	538050037	/nfs/dbraw/zinc/05/00/37/538050037.db2.gz	LBSHLPKEQKRPPK-UHFFFAOYSA-N	1	1	197.282	0.624	20	70		ACIDMO
C[C@@H](O)CC[N@H+](C)Cc1ccn(C)n1	160788806	538050703	/nfs/dbraw/zinc/05/07/03/538050703.db2.gz	RVJUIBXGQQDDNU-SECBINFHSA-N	1	1	197.282	0.623	20	70		ACIDMO
C[C@@H](O)CC[N@@H+](C)Cc1ccn(C)n1	160788806	538050709	/nfs/dbraw/zinc/05/07/09/538050709.db2.gz	RVJUIBXGQQDDNU-SECBINFHSA-N	1	1	197.282	0.623	20	70		ACIDMO
C[C@H](O)CC[N@H+](C)Cc1ccn(C)n1	160788677	538051311	/nfs/dbraw/zinc/05/13/11/538051311.db2.gz	RVJUIBXGQQDDNU-VIFPVBQESA-N	1	1	197.282	0.623	20	70		ACIDMO
C[C@H](O)CC[N@@H+](C)Cc1ccn(C)n1	160788677	538051337	/nfs/dbraw/zinc/05/13/37/538051337.db2.gz	RVJUIBXGQQDDNU-VIFPVBQESA-N	1	1	197.282	0.623	20	70		ACIDMO
CO[C@@H](C)C[N@@H+](CCO)C(C)C	160813855	538051581	/nfs/dbraw/zinc/05/15/81/538051581.db2.gz	FULJEXCPAQNVIS-VIFPVBQESA-N	1	1	175.272	0.724	20	70		ACIDMO
CC[C@@H](O)C[N@H+]1CC[C@H]([C@@H](C)O)C1	160937862	538053852	/nfs/dbraw/zinc/05/38/52/538053852.db2.gz	XZZDINITQAPJQB-KXUCPTDWSA-N	1	1	187.283	0.460	20	70		ACIDMO
COCCC[N@H+]1CCC[C@@](C)(O)C1	161003392	538055572	/nfs/dbraw/zinc/05/55/72/538055572.db2.gz	HUPRMJNFPXLHNZ-SNVBAGLBSA-N	1	1	187.283	0.870	20	70		ACIDMO
COCCC[N@H+]1CCC[C@](C)(O)C1	161003281	538056257	/nfs/dbraw/zinc/05/62/57/538056257.db2.gz	HUPRMJNFPXLHNZ-JTQLQIEISA-N	1	1	187.283	0.870	20	70		ACIDMO
COCC[N@@H+](C)Cc1ccc(CO)o1	161156901	538061173	/nfs/dbraw/zinc/06/11/73/538061173.db2.gz	NKGGJEIYVMQANF-UHFFFAOYSA-N	1	1	199.250	0.850	20	70		ACIDMO
CC[C@H](C)C[N@@H+](CC)C[C@H](O)CO	216729729	571935561	/nfs/dbraw/zinc/93/55/61/571935561.db2.gz	CUZCPWLEUKARGA-UWVGGRQHSA-N	1	1	189.299	0.708	20	70		ACIDMO
C[N@H+](Cc1ccoc1)C[C@H](O)CO	216744908	572002038	/nfs/dbraw/zinc/00/20/38/572002038.db2.gz	FCSMEJMQPNZEGO-VIFPVBQESA-N	1	1	185.223	0.065	20	70		ACIDMO
CCn1nccc1CNCCC[NH3+]	160241568	486974289	/nfs/dbraw/zinc/97/42/89/486974289.db2.gz	UQIVEVXGHWMLEQ-UHFFFAOYSA-N	1	1	182.271	0.341	20	70		ACIDMO
CCCC(=O)NCC(F)(F)C[NH3+]	160014856	486974871	/nfs/dbraw/zinc/97/48/71/486974871.db2.gz	OFMTWHBTTFZKHT-UHFFFAOYSA-N	1	1	180.198	0.497	20	70		ACIDMO
COCC[C@H](C)[N@@H+](C)C[C@@H](C)O	160724408	486977213	/nfs/dbraw/zinc/97/72/13/486977213.db2.gz	QFPQJFDIEXDPLV-DTWKUNHWSA-N	1	1	175.272	0.724	20	70		ACIDMO
COCC[C@@H](C)[N@@H+](C)C[C@@H](C)O	160724553	486977943	/nfs/dbraw/zinc/97/79/43/486977943.db2.gz	QFPQJFDIEXDPLV-RKDXNWHRSA-N	1	1	175.272	0.724	20	70		ACIDMO
CC[NH2+]CCNC[C@@H]1C[C@H]1C	161315895	486979368	/nfs/dbraw/zinc/97/93/68/486979368.db2.gz	SBWRBKOSRZNARQ-BDAKNGLRSA-N	1	1	156.273	0.842	20	70		ACIDMO
CC[NH2+]CCNC[C@H]1C[C@@H]1C	161315763	486979508	/nfs/dbraw/zinc/97/95/08/486979508.db2.gz	SBWRBKOSRZNARQ-DTWKUNHWSA-N	1	1	156.273	0.842	20	70		ACIDMO
CCNCC[NH2+]C[C@H]1CCSC1	161309954	486979611	/nfs/dbraw/zinc/97/96/11/486979611.db2.gz	ZOCGUMJVJJPFHB-SECBINFHSA-N	1	1	188.340	0.939	20	70		ACIDMO
CC[NH2+]CCNC[C@H]1CCSC1	161309954	486979617	/nfs/dbraw/zinc/97/96/17/486979617.db2.gz	ZOCGUMJVJJPFHB-SECBINFHSA-N	1	1	188.340	0.939	20	70		ACIDMO
CC[NH2+]CCNC[C@@H]1C[C@@H]1C	161315638	486979963	/nfs/dbraw/zinc/97/99/63/486979963.db2.gz	SBWRBKOSRZNARQ-IUCAKERBSA-N	1	1	156.273	0.842	20	70		ACIDMO
CCNCC[NH2+]C[C@@H]1CCSC1	161309833	486980128	/nfs/dbraw/zinc/98/01/28/486980128.db2.gz	ZOCGUMJVJJPFHB-VIFPVBQESA-N	1	1	188.340	0.939	20	70		ACIDMO
CC[NH2+]CCNC[C@@H]1CCSC1	161309833	486980134	/nfs/dbraw/zinc/98/01/34/486980134.db2.gz	ZOCGUMJVJJPFHB-VIFPVBQESA-N	1	1	188.340	0.939	20	70		ACIDMO
CC[NH2+]CCNC[C@H]1C[C@H]1C	161316015	486980263	/nfs/dbraw/zinc/98/02/63/486980263.db2.gz	SBWRBKOSRZNARQ-RKDXNWHRSA-N	1	1	156.273	0.842	20	70		ACIDMO
CCC[C@@H](O)C[NH2+]Cc1ncnn1C	217862163	487028180	/nfs/dbraw/zinc/02/81/80/487028180.db2.gz	RDAIGGVXFKRYFF-MRVPVSSYSA-N	1	1	198.270	0.066	20	70		ACIDMO
CCC[C@H](O)C[NH2+]Cc1ncnn1C	217862251	487028192	/nfs/dbraw/zinc/02/81/92/487028192.db2.gz	RDAIGGVXFKRYFF-QMMMGPOBSA-N	1	1	198.270	0.066	20	70		ACIDMO
C[C@@H]([NH2+][C@H]1CCCNC1)[C@@H]1CCCO1	218065968	487029157	/nfs/dbraw/zinc/02/91/57/487029157.db2.gz	PJOGNWODDWTTOA-VWYCJHECSA-N	1	1	198.310	0.896	20	70		ACIDMO
COC(C[N@H+]1CC[C@@](C)(O)C1)OC	217975617	583490013	/nfs/dbraw/zinc/49/00/13/583490013.db2.gz	SFPGOGNTYYLHJX-SECBINFHSA-N	1	1	189.255	0.062	20	70		ACIDMO
COC(C[N@H+]1CC[C@](C)(O)C1)OC	217975711	583490056	/nfs/dbraw/zinc/49/00/56/583490056.db2.gz	SFPGOGNTYYLHJX-VIFPVBQESA-N	1	1	189.255	0.062	20	70		ACIDMO
COC(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2C	217725806	583490518	/nfs/dbraw/zinc/49/05/18/583490518.db2.gz	PTYMMWGZGYDSOR-BDAKNGLRSA-N	1	1	198.266	0.921	20	70		ACIDMO
C[C@H](CO)[N@@H+](C)CCCCCCO	218149611	583491149	/nfs/dbraw/zinc/49/11/49/583491149.db2.gz	BHEWKHLCTCTOHM-SNVBAGLBSA-N	1	1	189.299	0.852	20	70		ACIDMO
CCN(CCNC(=[NH2+])NC)C1CC1	218001374	583492004	/nfs/dbraw/zinc/49/20/04/583492004.db2.gz	YOELPFXMMHTFHE-UHFFFAOYSA-N	1	1	184.287	0.214	20	70		ACIDMO
CC(C)C[N@@H+](C[C@H](O)CO)C(C)C	216753766	490067567	/nfs/dbraw/zinc/06/75/67/490067567.db2.gz	UACSFCHGMLGJLI-JTQLQIEISA-N	1	1	189.299	0.706	20	70		ACIDMO
CC(C)C[N@@H+](C[C@@H](O)CO)C(C)C	216753812	490067650	/nfs/dbraw/zinc/06/76/50/490067650.db2.gz	UACSFCHGMLGJLI-SNVBAGLBSA-N	1	1	189.299	0.706	20	70		ACIDMO
CC(C)[N@H+]1CC[C@H](CC(N)=O)C1	218580756	490070224	/nfs/dbraw/zinc/07/02/24/490070224.db2.gz	CRTJAXCJQNMYPT-MRVPVSSYSA-N	1	1	170.256	0.592	20	70		ACIDMO
CC[N@H+](CCCO)[C@@H](C)C(=O)OC	160726304	344176356	/nfs/dbraw/zinc/17/63/56/344176356.db2.gz	IJNPGMDRVBYRGE-QMMMGPOBSA-N	1	1	189.255	0.252	20	70		ACIDMO
CC[C@H](C)[N@@H+](C)CCNC(N)=O	217408372	344401849	/nfs/dbraw/zinc/40/18/49/344401849.db2.gz	YMXRMVBXLXFHJI-ZETCQYMHSA-N	1	1	173.260	0.385	20	70		ACIDMO
COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CC1CC1	159482071	344145655	/nfs/dbraw/zinc/14/56/55/344145655.db2.gz	PGXGNBKURCLDGB-IUCAKERBSA-N	1	1	199.250	0.005	20	70		ACIDMO
COC(=O)[C@H]1C[C@H](O)C[N@H+]1CC1CC1	159482202	344145766	/nfs/dbraw/zinc/14/57/66/344145766.db2.gz	PGXGNBKURCLDGB-DTWKUNHWSA-N	1	1	199.250	0.005	20	70		ACIDMO
COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CC1CC1	159482446	344145912	/nfs/dbraw/zinc/14/59/12/344145912.db2.gz	PGXGNBKURCLDGB-RKDXNWHRSA-N	1	1	199.250	0.005	20	70		ACIDMO
COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CC1CC1	159482317	344145926	/nfs/dbraw/zinc/14/59/26/344145926.db2.gz	PGXGNBKURCLDGB-BDAKNGLRSA-N	1	1	199.250	0.005	20	70		ACIDMO
CC[N@H+](CCCO)[C@H](C)C(=O)OC	160726403	344176079	/nfs/dbraw/zinc/17/60/79/344176079.db2.gz	IJNPGMDRVBYRGE-MRVPVSSYSA-N	1	1	189.255	0.252	20	70		ACIDMO
CC[N@@H+](CCCO)[C@H](C)C(=O)OC	160726403	344176082	/nfs/dbraw/zinc/17/60/82/344176082.db2.gz	IJNPGMDRVBYRGE-MRVPVSSYSA-N	1	1	189.255	0.252	20	70		ACIDMO
CC[N@@H+](CCCO)[C@@H](C)C(=O)OC	160726304	344176360	/nfs/dbraw/zinc/17/63/60/344176360.db2.gz	IJNPGMDRVBYRGE-QMMMGPOBSA-N	1	1	189.255	0.252	20	70		ACIDMO
COC[C@@H](C)[N@@H+](C)CC[C@@H](C)O	216956182	344400567	/nfs/dbraw/zinc/40/05/67/344400567.db2.gz	ADBYPSHJHMQQKD-RKDXNWHRSA-N	1	1	175.272	0.724	20	70		ACIDMO
CC[C@@H](C)[N@@H+](C)CCNC(C)=O	217406029	344401622	/nfs/dbraw/zinc/40/16/22/344401622.db2.gz	MZZVDNGJCWIMKO-MRVPVSSYSA-N	1	1	172.272	0.853	20	70		ACIDMO
CC[C@@H](C)[N@@H+](C)CCNC(=O)NC	217408080	344401708	/nfs/dbraw/zinc/40/17/08/344401708.db2.gz	NYBBJCRHOIVTGR-MRVPVSSYSA-N	1	1	187.287	0.646	20	70		ACIDMO
CC[C@@H](C)[N@@H+](C)CCNC(N)=O	217408295	344401757	/nfs/dbraw/zinc/40/17/57/344401757.db2.gz	YMXRMVBXLXFHJI-SSDOTTSWSA-N	1	1	173.260	0.385	20	70		ACIDMO
CC[C@H](C)[N@@H+](C)CCNC(=O)NC	217408162	344401934	/nfs/dbraw/zinc/40/19/34/344401934.db2.gz	NYBBJCRHOIVTGR-QMMMGPOBSA-N	1	1	187.287	0.646	20	70		ACIDMO
CC[C@H](C)[N@@H+](C)CCNC(C)=O	217406102	344401971	/nfs/dbraw/zinc/40/19/71/344401971.db2.gz	MZZVDNGJCWIMKO-QMMMGPOBSA-N	1	1	172.272	0.853	20	70		ACIDMO
C[N@@H+]1CCCN(C(=O)C(F)F)CC1	217649086	344404371	/nfs/dbraw/zinc/40/43/71/344404371.db2.gz	XBEVUBYMRPSJLK-UHFFFAOYSA-N	1	1	192.209	0.416	20	70		ACIDMO
C[N@H+]1CCCN(C(=O)C(F)F)CC1	217649086	344404372	/nfs/dbraw/zinc/40/43/72/344404372.db2.gz	XBEVUBYMRPSJLK-UHFFFAOYSA-N	1	1	192.209	0.416	20	70		ACIDMO
Cc1n[nH]c(C)c1NC(=O)C[NH+](C)C	217769350	344406057	/nfs/dbraw/zinc/40/60/57/344406057.db2.gz	KETWINKXXQRPBU-UHFFFAOYSA-N	1	1	196.254	0.527	20	70		ACIDMO
COCC[C@@H](C)[N@H+]1CCN[C@H](C)C1	159555921	351755746	/nfs/dbraw/zinc/75/57/46/351755746.db2.gz	UMOXGEOHMOYFTD-NXEZZACHSA-N	1	1	186.299	0.705	20	70		ACIDMO
COCC[C@@H](C)N1CC[NH2+][C@H](C)C1	159555921	351755750	/nfs/dbraw/zinc/75/57/50/351755750.db2.gz	UMOXGEOHMOYFTD-NXEZZACHSA-N	1	1	186.299	0.705	20	70		ACIDMO
COCC[C@@H](C)[N@H+]1CCN[C@@H](C)C1	159592310	351755919	/nfs/dbraw/zinc/75/59/19/351755919.db2.gz	UMOXGEOHMOYFTD-VHSXEESVSA-N	1	1	186.299	0.705	20	70		ACIDMO
COCC[C@@H](C)N1CC[NH2+][C@@H](C)C1	159592310	351755923	/nfs/dbraw/zinc/75/59/23/351755923.db2.gz	UMOXGEOHMOYFTD-VHSXEESVSA-N	1	1	186.299	0.705	20	70		ACIDMO