smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](CCC(=O)[O-])C(=O)[O-])C1=O)O2	ZINC000040380104	563137503	/nfs/dbraw/zinc/13/75/03/563137503.db2.gz	WFFMTGCIAAQCKO-VSZRXASPSA-N	-3	0	473.434	2.317	1	30		JEEFRL
C=CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027987355	563053823	/nfs/dbraw/zinc/05/38/23/563053823.db2.gz	GRRZOVVJMFZPQD-HXUWFJFHSA-N	-2	0	464.478	2.164	1	30		JEEFRL
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(C)c3ccc(C(=O)[O-])cc23)C(=O)[O-])cc1	ZINC000040424250	563142760	/nfs/dbraw/zinc/14/27/60/563142760.db2.gz	YKQLDTNXNSDOAE-HXUWFJFHSA-N	-2	0	470.503	2.253	1	30		JEEFRL
Cc1[n-]n(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000045246048	563181965	/nfs/dbraw/zinc/18/19/65/563181965.db2.gz	YRMISDXUQWQEJP-NJNXFGOHSA-N	-2	0	462.418	2.391	1	30		JEEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc2c(c1)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O	ZINC000013822844	562997920	/nfs/dbraw/zinc/99/79/20/562997920.db2.gz	JYWGZDPFGUHAIB-QFIPXVFZSA-N	-2	0	488.500	2.145	1	30		JEEFRL
C=CC[C@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027213910	563042214	/nfs/dbraw/zinc/04/22/14/563042214.db2.gz	CLSRYQSEIGFDBL-AEFFLSMTSA-N	-2	0	492.536	2.448	1	30		JEEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000029341636	563101073	/nfs/dbraw/zinc/10/10/73/563101073.db2.gz	DQWAMBVPRVQIBH-MRXNPFEDSA-N	-2	0	485.522	2.341	1	30		JEEFRL
Cc1ccc(S(=O)(=O)[N-]n2c([O-])c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000001650971	562922440	/nfs/dbraw/zinc/92/24/40/562922440.db2.gz	BSYFZGDIRGEGPL-UHFFFAOYSA-N	-2	0	451.420	2.113	1	30		JEEFRL
C=CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)nc(N)c2c1	ZINC000027519636	563044789	/nfs/dbraw/zinc/04/47/89/563044789.db2.gz	OEPBAOFLMFOFDM-IBGZPJMESA-N	-2	0	478.509	2.035	1	30		JEEFRL
CS(=O)(=O)N(c1cc(C(F)(F)P(=O)([O-])[O-])ccc1C#Cc1ccccc1)S(C)(=O)=O	ZINC000027623524	563047356	/nfs/dbraw/zinc/04/73/56/563047356.db2.gz	VDEMAQCMUKMKFV-UHFFFAOYSA-N	-2	0	479.419	2.039	1	30		JEEFRL
C=CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027987360	563053831	/nfs/dbraw/zinc/05/38/31/563053831.db2.gz	GRRZOVVJMFZPQD-FQEVSTJZSA-N	-2	0	464.478	2.164	1	30		JEEFRL
O=C([O-])c1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)[N-]S(=O)(=O)c2ccccc2)c1C3	ZINC000028759353	563078039	/nfs/dbraw/zinc/07/80/39/563078039.db2.gz	JRLLESZXDXKGDL-UHFFFAOYSA-N	-2	0	464.459	2.180	1	30		JEEFRL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](CCC(=O)[O-])C(=O)[O-])C1=O)O2	ZINC000040381621	563137746	/nfs/dbraw/zinc/13/77/46/563137746.db2.gz	WFFMTGCIAAQCKO-YBIMWRBWSA-N	-3	0	473.434	2.317	1	30		JEEFRL
C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013451118	562964730	/nfs/dbraw/zinc/96/47/30/562964730.db2.gz	AOGOUTMDEVCZHA-FQEVSTJZSA-N	-2	0	462.462	2.023	1	30		JEEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1F	ZINC000013724772	562984692	/nfs/dbraw/zinc/98/46/92/562984692.db2.gz	ALHCWBKYLHLTEY-FQEVSTJZSA-N	-2	0	494.479	2.058	1	30		JEEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(C)c1	ZINC000026831440	563036292	/nfs/dbraw/zinc/03/62/92/563036292.db2.gz	LUWVSZMWAFOPLY-QFIPXVFZSA-N	-2	0	490.516	2.228	1	30		JEEFRL
C#CCN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026833779	563036435	/nfs/dbraw/zinc/03/64/35/563036435.db2.gz	LTFJMOXBVRLPOK-FQEVSTJZSA-N	-2	0	494.479	2.080	1	30		JEEFRL
Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1	ZINC000029390436	563101698	/nfs/dbraw/zinc/10/16/98/563101698.db2.gz	FPTVCEGXPUIPTK-MRXNPFEDSA-N	-2	0	483.506	2.283	1	30		JEEFRL
O=C([O-])C1=CC(=O)C2=C(CCC(O)CCC3=C4C(=O)C=C(C(=O)[O-])O[C@H]4C=CC3)CC=C[C@@H]2O1	ZINC000029545816	563105916	/nfs/dbraw/zinc/10/59/16/563105916.db2.gz	WDSJSYWBEIGNMY-ZZTDLJEGSA-N	-2	0	468.458	2.005	1	30		JEEFRL
O=C([O-])C(=O)C=C([O-])c1ccc2c(c1)c(=O)c(C(=O)C=C(O)C(=O)[O-])cn2Cc1ccc(F)cc1	ZINC000101083063	581102254	/nfs/dbraw/zinc/10/22/54/581102254.db2.gz	YZJHFZGURSEKJH-LVTUVZGMSA-N	-3	0	481.388	2.294	1	30		JEEFRL
O=C([O-])[C@H](CC1CCCCC1)NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O	ZINC000013779374	562991499	/nfs/dbraw/zinc/99/14/99/562991499.db2.gz	RUFIIIBMKLELDY-OALUTQOASA-N	-2	0	472.425	2.340	1	30		JEEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026835734	563036577	/nfs/dbraw/zinc/03/65/77/563036577.db2.gz	UXSKXNXFSBXXNG-NRFANRHFSA-N	-2	0	478.505	2.472	1	30		JEEFRL
C=CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)nc(N)c2c1	ZINC000027519638	563044768	/nfs/dbraw/zinc/04/47/68/563044768.db2.gz	OEPBAOFLMFOFDM-LJQANCHMSA-N	-2	0	478.509	2.035	1	30		JEEFRL
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(C)c3ccc(C(=O)[O-])cc23)C(=O)[O-])cc1	ZINC000040424249	563142733	/nfs/dbraw/zinc/14/27/33/563142733.db2.gz	YKQLDTNXNSDOAE-FQEVSTJZSA-N	-2	0	470.503	2.253	1	30		JEEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000013724764	562984696	/nfs/dbraw/zinc/98/46/96/562984696.db2.gz	ZALTVGFCLRNRRP-NRFANRHFSA-N	-2	0	494.479	2.058	1	30		JEEFRL
C=CC[C@@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027213921	563042162	/nfs/dbraw/zinc/04/21/62/563042162.db2.gz	CLSRYQSEIGFDBL-FUHWJXTLSA-N	-2	0	492.536	2.448	1	30		JEEFRL
C=CC[C@@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027213913	563042197	/nfs/dbraw/zinc/04/21/97/563042197.db2.gz	CLSRYQSEIGFDBL-WMZOPIPTSA-N	-2	0	492.536	2.448	1	30		JEEFRL
C=CC[C@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027213917	563042222	/nfs/dbraw/zinc/04/22/22/563042222.db2.gz	CLSRYQSEIGFDBL-SJLPKXTDSA-N	-2	0	492.536	2.448	1	30		JEEFRL
C=CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027641488	563048138	/nfs/dbraw/zinc/04/81/38/563048138.db2.gz	RCJFRHOTJTZXSQ-FQEVSTJZSA-N	-2	0	494.504	2.172	1	30		JEEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000029348302	563101444	/nfs/dbraw/zinc/10/14/44/563101444.db2.gz	QKDNLRGBNFAHAZ-QGZVFWFLSA-N	-2	0	482.518	2.393	1	30		JEEFRL
Cc1[n-]n(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000045298711	563185196	/nfs/dbraw/zinc/18/51/96/563185196.db2.gz	WLHOEZLAJAUTCP-NJNXFGOHSA-N	-2	0	462.418	2.391	1	30		JEEFRL
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2cc[nH]c(=O)c2c1	ZINC000026664005	563032946	/nfs/dbraw/zinc/03/29/46/563032946.db2.gz	ZFHXKQTVJQOCPS-QFIPXVFZSA-N	-2	0	475.501	2.211	1	30		JEEFRL
C#CCN(Cc1ccc2nc(CC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026831776	563036288	/nfs/dbraw/zinc/03/62/88/563036288.db2.gz	IQOUIEMZSXLIFL-NRFANRHFSA-N	-2	0	490.516	2.173	1	30		JEEFRL
COC(=O)CC[C@H](NC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O)C(=O)[O-]	ZINC000040848468	563149615	/nfs/dbraw/zinc/14/96/15/563149615.db2.gz	SCYWZWOOQQSOPH-KMGGXTPGSA-N	-2	0	487.461	2.405	1	30	in-vivo	JEEFRL
Cc1nc2ccc(CN(CCS)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000026831018	563036291	/nfs/dbraw/zinc/03/62/91/563036291.db2.gz	POPMWACNENEVTF-FQEVSTJZSA-N	-2	0	498.561	2.216	1	30		JEEFRL
C=CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027641493	563048125	/nfs/dbraw/zinc/04/81/25/563048125.db2.gz	RCJFRHOTJTZXSQ-HXUWFJFHSA-N	-2	0	494.504	2.172	1	30		JEEFRL
C#CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2cc[nH]c(=O)c2c1	ZINC000026664000	563032942	/nfs/dbraw/zinc/03/29/42/563032942.db2.gz	ZFHXKQTVJQOCPS-JOCHJYFZSA-N	-2	0	475.501	2.211	1	30		JEEFRL