smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1c(N)nc(-c2cc(F)ccc2O)cc1-c1cccc(NC(=O)[C@H](O)CCC(=O)[O-])c1	ZINC000013488184	562968199	/nfs/dbraw/zinc/96/81/99/562968199.db2.gz	FRLXJOMFDHPZRC-HXUWFJFHSA-N	-1	1	450.426	2.878	1	30		JFEFMM
O=C(CCCSC[C@H](NC(=O)c1cc2ccccc2cc1[O-])C(=O)NCc1ccccc1)NO	ZINC000026747606	563035052	/nfs/dbraw/zinc/03/50/52/563035052.db2.gz	WTZKIPXVLMJFGE-NRFANRHFSA-N	-1	1	481.574	2.979	1	30		JFEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027102186	563040039	/nfs/dbraw/zinc/04/00/39/563040039.db2.gz	WCFFEGMKDGDZJE-OYRIPWCXSA-N	-1	1	485.566	2.658	1	30		JFEFMM
NS(=O)(=O)c1ccc(CCN=Cc2ccccc2OC(=O)N=S(=O)([O-])c2ccccc2)cc1	ZINC000028968156	563089543	/nfs/dbraw/zinc/08/95/43/563089543.db2.gz	XGARAXCQUFPNOO-LFVJCYFKSA-N	-1	1	487.559	2.677	1	30		JFEFMM
NS(=O)(=O)c1ccc(CCN=Cc2ccccc2OC(=O)[N-]S(=O)(=O)c2ccccc2)cc1	ZINC000028968156	563089545	/nfs/dbraw/zinc/08/95/45/563089545.db2.gz	XGARAXCQUFPNOO-LFVJCYFKSA-N	-1	1	487.559	2.677	1	30		JFEFMM
CC(C)[C@H]1C(=O)C(=C([O-])C=CC=CC=CC=CC=C[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773592	574418596	/nfs/dbraw/zinc/41/85/96/574418596.db2.gz	UIINQEVAMDOHAP-FKMYSPMYSA-N	-1	1	455.551	2.951	1	30	endogenous,in-man	JFEFMM
N#Cc1c(N)nc(-c2cc(F)ccc2O)cc1-c1cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c1	ZINC000013488183	562968208	/nfs/dbraw/zinc/96/82/08/562968208.db2.gz	FRLXJOMFDHPZRC-FQEVSTJZSA-N	-1	1	450.426	2.878	1	30		JFEFMM
C[C@H]1C=C[C@H]2[C@H]3CC=CC=CC(=O)NCC[C@H](O)[C@@H]4NC(=O)C(=C([O-])CC/C=C/[C@@H]3C[C@@H]12)C4=O	ZINC000042851229	563162927	/nfs/dbraw/zinc/16/29/27/563162927.db2.gz	YVLAFZPZBWKPAA-WWAYFNGGSA-N	-1	1	466.578	2.660	1	30		JFEFMM
O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccccc1F)NC[P@@](=O)([O-])O	ZINC000013779392	562991489	/nfs/dbraw/zinc/99/14/89/562991489.db2.gz	NJDKTECRJPWYTH-IBGZPJMESA-N	-1	1	483.274	2.782	1	30		JFEFMM
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ncccc2[O-])c2ccccc2)CC1	ZINC000013833296	563000341	/nfs/dbraw/zinc/00/03/41/563000341.db2.gz	GRVWQHQUUBLDEM-GOTSBHOMSA-N	-1	1	484.560	2.761	1	30		JFEFMM
O=C(C[C@@H](CCCC1CCCCC1)c1nc(C[N-]S(=O)(=O)c2cccnc2)no1)NO	ZINC000028701878	563074424	/nfs/dbraw/zinc/07/44/24/563074424.db2.gz	QSFKIQZVLNUDND-MRXNPFEDSA-N	-1	1	451.549	2.673	1	30		JFEFMM
CN[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC/C1=N\OCc1ccccc1	ZINC000028708609	563075854	/nfs/dbraw/zinc/07/58/54/563075854.db2.gz	PTZFQHFKEHHTHQ-ZLGPJQJGSA-N	-1	1	479.512	2.940	1	30		JFEFMM
CN1CC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O	ZINC000053295911	563205649	/nfs/dbraw/zinc/20/56/49/563205649.db2.gz	UBCZMKNXPWCKQP-UHFFFAOYSA-N	-1	1	454.556	2.697	1	30		JFEFMM
O=C(C[C@@H](CCCC1CCCCC1)c1nc(C[N-]S(=O)(=O)c2ccccn2)no1)NO	ZINC000003944234	562930516	/nfs/dbraw/zinc/93/05/16/562930516.db2.gz	FIJOAMWVBWYYDP-MRXNPFEDSA-N	-1	1	451.549	2.673	1	30		JFEFMM
CC(C)[C@@H]1C(=O)C(=C([O-])C=CC=CC=CC=CC=C[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773601	574418600	/nfs/dbraw/zinc/41/86/00/574418600.db2.gz	UIINQEVAMDOHAP-AYRAPNMASA-N	-1	1	455.551	2.951	1	30	endogenous,in-man	JFEFMM
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ncccc2[O-])c2ccccc2)CC1	ZINC000013833293	563000351	/nfs/dbraw/zinc/00/03/51/563000351.db2.gz	GRVWQHQUUBLDEM-DHIUTWEWSA-N	-1	1	484.560	2.761	1	30		JFEFMM
C[C@H]1C=C[C@H]2[C@@H]1C[C@H]1/C=C/CCC([O-])=C3C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)C=CC=CC[C@@H]12	ZINC000042851226	563162923	/nfs/dbraw/zinc/16/29/23/563162923.db2.gz	YVLAFZPZBWKPAA-WHVOXEQTSA-N	-1	1	466.578	2.660	1	30		JFEFMM
CC(C)[C@@H]1C(=O)C(=C([O-])C=CC=CC=CC=CC=C[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773594	574418592	/nfs/dbraw/zinc/41/85/92/574418592.db2.gz	UIINQEVAMDOHAP-KOZUBBIMSA-N	-1	1	455.551	2.951	1	30	endogenous,in-man	JFEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027102179	563040055	/nfs/dbraw/zinc/04/00/55/563040055.db2.gz	WCFFEGMKDGDZJE-WVSUBDOOSA-N	-1	1	485.566	2.658	1	30		JFEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027102190	563040069	/nfs/dbraw/zinc/04/00/69/563040069.db2.gz	WCFFEGMKDGDZJE-MCNSXXNHSA-N	-1	1	485.566	2.658	1	30		JFEFMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(-c3ccc(OC)cc3)ccc2=O)cc1	ZINC000043120205	563167368	/nfs/dbraw/zinc/16/73/68/563167368.db2.gz	NZIIWOHLHTVRGL-UHFFFAOYSA-N	-1	1	456.524	2.901	1	30		JFEFMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(OC)cc3)ccc2=O)cc1	ZINC000043120205	563167369	/nfs/dbraw/zinc/16/73/69/563167369.db2.gz	NZIIWOHLHTVRGL-UHFFFAOYSA-N	-1	1	456.524	2.901	1	30		JFEFMM
COc1cccc(O)c1-c1cc(-c2cccc(NC(=O)[C@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1	ZINC000013488192	562968152	/nfs/dbraw/zinc/96/81/52/562968152.db2.gz	UUWIQKFHGFUUNV-LJQANCHMSA-N	-1	1	462.462	2.748	1	30		JFEFMM
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ncccc2[O-])c2ccccc2)CC1	ZINC000013833294	563000332	/nfs/dbraw/zinc/00/03/32/563000332.db2.gz	GRVWQHQUUBLDEM-PKTZIBPZSA-N	-1	1	484.560	2.761	1	30		JFEFMM
O=C([N-]S(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1)NC1CCCCC1	ZINC000040423089	563142182	/nfs/dbraw/zinc/14/21/82/563142182.db2.gz	TUHOKINPVPLRLK-UHFFFAOYSA-N	-1	1	465.597	2.733	1	30		JFEFMM
O=S(=O)(N=C([O-])NC1CCCCC1)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1	ZINC000040423089	563142183	/nfs/dbraw/zinc/14/21/83/563142183.db2.gz	TUHOKINPVPLRLK-UHFFFAOYSA-N	-1	1	465.597	2.733	1	30		JFEFMM
COc1cccc(O)c1-c1cc(-c2cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1	ZINC000013488191	562968156	/nfs/dbraw/zinc/96/81/56/562968156.db2.gz	UUWIQKFHGFUUNV-IBGZPJMESA-N	-1	1	462.462	2.748	1	30		JFEFMM
C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000028712702	563077155	/nfs/dbraw/zinc/07/71/55/563077155.db2.gz	ZESGSRWLRJNCFC-MMJNIYDCSA-N	-1	1	480.496	2.793	1	30		JFEFMM
CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-]	ZINC000049710711	563203236	/nfs/dbraw/zinc/20/32/36/563203236.db2.gz	JWECPZKJJBLTTR-NUJGCVRESA-N	-1	1	455.485	2.745	1	30		JFEFMM
CC(C)[C@H]1C(=O)C(=C([O-])C=CC=CC=CC=CC=C[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773597	574418617	/nfs/dbraw/zinc/41/86/17/574418617.db2.gz	UIINQEVAMDOHAP-OBMBETILSA-N	-1	1	455.551	2.951	1	30	endogenous,in-man	JFEFMM
C#CCN(Cc1ccc2[nH+]c(N)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001546865	562921128	/nfs/dbraw/zinc/92/11/28/562921128.db2.gz	IAQMHGMXJODOMU-QFIPXVFZSA-N	-1	1	474.517	2.813	1	30		JFEFMM
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ncccc2[O-])c2ccccc2)CC1	ZINC000013833295	563000393	/nfs/dbraw/zinc/00/03/93/563000393.db2.gz	GRVWQHQUUBLDEM-XZOQPEGZSA-N	-1	1	484.560	2.761	1	30		JFEFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)c1cccc(NC(=O)[C@@H](N)CS)c1)C(=O)[O-]	ZINC000026668322	563033096	/nfs/dbraw/zinc/03/30/96/563033096.db2.gz	QMIBTVLDZQQTIC-AABGKKOBSA-N	-1	1	475.636	2.531	1	30		JFEFMM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccc(OC)cc4)CC3)cc21	ZINC000026469524	563027912	/nfs/dbraw/zinc/02/79/12/563027912.db2.gz	ORKBMHBLHKQPKT-SZXQPVLSSA-N	-1	1	482.512	2.868	1	30		JFEFMM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccccc4)CC3)cc21	ZINC000026478445	563028244	/nfs/dbraw/zinc/02/82/44/563028244.db2.gz	QJHVIZSPACDNEN-QOMWVZHYSA-N	-1	1	452.486	2.859	1	30		JFEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027102182	563040065	/nfs/dbraw/zinc/04/00/65/563040065.db2.gz	WCFFEGMKDGDZJE-CNVJLJKISA-N	-1	1	485.566	2.658	1	30		JFEFMM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccccc4)CC3)cc21	ZINC000053151212	563205097	/nfs/dbraw/zinc/20/50/97/563205097.db2.gz	QJHVIZSPACDNEN-LHLOQNFPSA-N	-1	1	452.486	2.859	1	30		JFEFMM
CS(=O)(=O)c1ccc(-c2cc(/C(CCCO[N+](=O)[O-])=N\[O-])nn2-c2ccc(C#N)cc2)cc1	ZINC000013560546	562975449	/nfs/dbraw/zinc/97/54/49/562975449.db2.gz	YSBJMLMTXNXDMI-CLCOLTQESA-N	-1	1	469.479	2.981	1	30		JFEFMM
CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC/C1=N\OCc1ccccc1	ZINC000028708612	563075820	/nfs/dbraw/zinc/07/58/20/563075820.db2.gz	PTZFQHFKEHHTHQ-ZOPZMGNLSA-N	-1	1	479.512	2.940	1	30		JFEFMM
CCOC(=O)c1cnc(N2CCN(C(=O)[N-]S(=O)(=O)c3ccccc3Cl)CC2)c(Cl)c1	ZINC000038245635	563133506	/nfs/dbraw/zinc/13/35/06/563133506.db2.gz	ICIHBWFXUFQYTQ-UHFFFAOYSA-N	-1	1	487.365	2.990	1	30		JFEFMM
CCOC(=O)c1cnc(N2CCN(C([O-])=NS(=O)(=O)c3ccccc3Cl)CC2)c(Cl)c1	ZINC000038245635	563133507	/nfs/dbraw/zinc/13/35/07/563133507.db2.gz	ICIHBWFXUFQYTQ-UHFFFAOYSA-N	-1	1	487.365	2.990	1	30		JFEFMM
C[C@H]1C=C[C@@H]2[C@H]3CC=CC=CC(=O)NCC[C@H](O)[C@@H]4NC(=O)C(=C([O-])CC/C=C/[C@@H]3C[C@@H]12)C4=O	ZINC000042851232	563162890	/nfs/dbraw/zinc/16/28/90/563162890.db2.gz	YVLAFZPZBWKPAA-NUIRNGELSA-N	-1	1	466.578	2.660	1	30		JFEFMM