smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NC(=NNc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000003874721	561684297	/nfs/dbraw/zinc/68/42/97/561684297.db2.gz	PNFZSRRRZNXSMF-MSUUIHNZSA-N	-4	0	511.383	1.426	1	10		KDCFRL
CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000003995672	561693770	/nfs/dbraw/zinc/69/37/70/561693770.db2.gz	XYBQYEJAMIDMPT-WUKNDPDISA-N	-4	0	511.383	1.426	1	10	in-vivo	KDCFRL
CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000013555409	561718584	/nfs/dbraw/zinc/71/85/84/561718584.db2.gz	XYBQYEJAMIDMPT-MSUUIHNZSA-N	-4	0	511.383	1.426	1	10		KDCFRL
CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(COP(=O)([O-])[O-])C1=O	ZINC000027104423	561839579	/nfs/dbraw/zinc/83/95/79/561839579.db2.gz	ZLKOWWRYMZYNDZ-WUKNDPDISA-N	-6	0	593.378	1.223	1	10		KDCFRL
O=C(c1cc(CN2CCOCC2)c([O-])c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])c([O-])c1CN1CCOCC1	ZINC000028022446	561898765	/nfs/dbraw/zinc/89/87/65/561898765.db2.gz	PIWKXOCYMPMSGN-UHFFFAOYSA-N	-2	0	502.480	1.810	1	10		KDCFRL
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@](C)(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000043552855	562649701	/nfs/dbraw/zinc/64/97/01/562649701.db2.gz	IIBUPCCUEQEFOK-VGMNWLOBSA-N	-3	0	539.218	1.581	1	10		KDCFRL
CN[P@@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000043552907	562649707	/nfs/dbraw/zinc/64/97/07/562649707.db2.gz	DVRFEBYFHSWGMI-VGMNWLOBSA-N	-3	0	554.233	1.086	1	10		KDCFRL
CCN[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000044069956	562652154	/nfs/dbraw/zinc/65/21/54/562652154.db2.gz	PQCSXQJKAVCPMA-UTLUCORTSA-N	-3	0	568.260	1.476	1	10		KDCFRL
CO[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000044070071	562652161	/nfs/dbraw/zinc/65/21/61/562652161.db2.gz	OAZBNQRCWKRTFB-VGMNWLOBSA-N	-3	0	555.217	1.513	1	10		KDCFRL
O=C(C=Cc1ccccc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(=O)cc2oc3cc([O-])c(O)cc3c(O)c-2c1[O-]	ZINC000044404940	562656552	/nfs/dbraw/zinc/65/65/52/562656552.db2.gz	WSTDGCUXRJQNCC-WLAZBUHESA-N	-2	0	552.488	1.548	1	10	biogenic,in-vitro	KDCFRL
Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c2)c(C)c1S(=O)(=O)Nc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1	ZINC000049654476	562668076	/nfs/dbraw/zinc/66/80/76/562668076.db2.gz	ZZELLCYGSMUSSZ-UHFFFAOYSA-N	-4	0	710.695	1.514	1	10		KDCFRL
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2c3cc(C(=O)[O-])oc4cc(=O)cc(oc2-c2ccc(O)c(O)c2)c43)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059727082	291728170	/nfs/dbraw/zinc/72/81/70/291728170.db2.gz	QYGZGEVHEDPHDA-VFTFQOQOSA-O	-2	0	603.465	1.146	1	10	biogenic,in-vitro	KDCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(=O)[n-]c(=O)[nH]3)cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000066076903	562710210	/nfs/dbraw/zinc/71/02/10/562710210.db2.gz	SUBUVWLVTJOKQD-UHFFFAOYSA-N	-2	0	520.483	1.550	1	10		KDCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(=O)[n-]c(=O)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O	ZINC000066099004	562710999	/nfs/dbraw/zinc/71/09/99/562710999.db2.gz	JLDMXRNHZKPIKV-UHFFFAOYSA-N	-3	0	600.547	1.209	1	10		KDCFRL
O=C([O-])CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)[O-])C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000070450866	291728161	/nfs/dbraw/zinc/72/81/61/291728161.db2.gz	DVTWOUGPAWPIGB-SUVKFSIASA-N	-2	0	602.501	1.055	1	10	biogenic,in-vitro	KDCFRL
O=C([O-])CC[C@@H](NC(=O)c1cccc(CN(C(=O)C(=O)[O-])c2ccc(C=C3SC(=S)NC3=O)cc2)c1)C(=O)[O-]	ZINC000072108963	562721489	/nfs/dbraw/zinc/72/14/89/562721489.db2.gz	JEXIQMHTNCGNIN-LVSMMTLPSA-N	-3	0	571.589	1.841	1	10		KDCFRL
O=C([O-])CCC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)[O-])C[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000085952419	571792299	/nfs/dbraw/zinc/79/22/99/571792299.db2.gz	DNZQDZDGNZZGCU-FJNJFSENSA-N	-2	0	616.528	1.445	1	10	endogenous,in-man	KDCFRL
O=C([O-])CCC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)[O-])C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000085952424	571792331	/nfs/dbraw/zinc/79/23/31/571792331.db2.gz	DNZQDZDGNZZGCU-UKMXAMIGSA-N	-2	0	616.528	1.445	1	10	endogenous,in-man	KDCFRL
O=C([O-])CCC(=O)OC1[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)[O-])C[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000085952425	571792390	/nfs/dbraw/zinc/79/23/90/571792390.db2.gz	DNZQDZDGNZZGCU-NWGGXGLLSA-N	-2	0	616.528	1.445	1	10	endogenous,in-man	KDCFRL
O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])c1cccc(O)c1O	ZINC000095545558	562758165	/nfs/dbraw/zinc/75/81/65/562758165.db2.gz	CVQHQOHIQZEXLQ-UHFFFAOYSA-N	-2	0	748.746	1.312	1	10		KDCFRL
O=C([O-])c1cc(NS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c1O	ZINC000095547957	562759004	/nfs/dbraw/zinc/75/90/04/562759004.db2.gz	HBIYJBDQQDQJHB-UHFFFAOYSA-N	-4	0	718.674	1.742	1	10		KDCFRL
CN(C)c1ccc(C(c2ccc(C(=O)NCCCO[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]3O)cc2)c2ccc(N(C)C)cc2)cc1	ZINC000095612154	562785316	/nfs/dbraw/zinc/78/53/16/562785316.db2.gz	IYCZDZCCKLYOCS-XHHIYLIXSA-N	-5	0	833.658	1.673	1	10		KDCFRL
COc1cccc(NC(=O)CC(=O)n2[n-]c(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c2=O)c1	ZINC000102956725	562813690	/nfs/dbraw/zinc/81/36/90/562813690.db2.gz	LPUWLNVSEDDHLW-JOWZZTKRSA-N	-2	0	581.585	1.514	1	10		KDCFRL
COc1cccc(NC(=O)CC(=O)n2[n-]c(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c2=O)c1	ZINC000102956727	562813696	/nfs/dbraw/zinc/81/36/96/562813696.db2.gz	LPUWLNVSEDDHLW-PWKIUMOWSA-N	-2	0	581.585	1.514	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169301562	562852934	/nfs/dbraw/zinc/85/29/34/562852934.db2.gz	WWEOUUXDYBGPLE-GYBOBEJASA-N	-2	0	767.659	1.917	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169366739	562864518	/nfs/dbraw/zinc/86/45/18/562864518.db2.gz	VAGNQSKHSHAYPW-QBZCALOFSA-N	-2	0	753.632	1.527	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169367482	562864584	/nfs/dbraw/zinc/86/45/84/562864584.db2.gz	XFMKGJFRYSPUCS-LNWQCEMXSA-N	-3	0	739.605	1.137	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000253636105	562882306	/nfs/dbraw/zinc/88/23/06/562882306.db2.gz	OCYPQURUDMVASQ-FMUUALTASA-N	-2	0	812.769	1.530	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	ZINC000253636109	562882303	/nfs/dbraw/zinc/88/23/03/562882303.db2.gz	OCYPQURUDMVASQ-SDGKJDLTSA-N	-2	0	812.769	1.530	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000253636112	562882309	/nfs/dbraw/zinc/88/23/09/562882309.db2.gz	OCYPQURUDMVASQ-SEGSKOKUSA-N	-2	0	812.769	1.530	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1	ZINC000253636116	562882313	/nfs/dbraw/zinc/88/23/13/562882313.db2.gz	OCYPQURUDMVASQ-WHQMQWPZSA-N	-2	0	812.769	1.530	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	ZINC000253636923	562882374	/nfs/dbraw/zinc/88/23/74/562882374.db2.gz	WWEOUUXDYBGPLE-GDCRSGOZSA-N	-2	0	767.659	1.917	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000253636926	562882377	/nfs/dbraw/zinc/88/23/77/562882377.db2.gz	WWEOUUXDYBGPLE-JXCYIFCPSA-N	-2	0	767.659	1.917	1	10		KDCFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1	ZINC000253636928	562882371	/nfs/dbraw/zinc/88/23/71/562882371.db2.gz	WWEOUUXDYBGPLE-NIJGSOFDSA-N	-2	0	767.659	1.917	1	10		KDCFRL
CCCCc1c([O-])n(-c2ccccc2)n(-c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)c1=O	ZINC000299853115	562891063	/nfs/dbraw/zinc/89/10/63/562891063.db2.gz	FZGHZGJYDHOYCK-AKJCXPRYSA-N	-2	0	500.504	1.059	1	10		KDCFRL
CCCCc1c([O-])n(-c2ccccc2)n(-c2ccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)c1=O	ZINC000299853116	562891115	/nfs/dbraw/zinc/89/11/15/562891115.db2.gz	FZGHZGJYDHOYCK-ANJGTKPHSA-N	-2	0	500.504	1.059	1	10		KDCFRL
CCCCc1c([O-])n(-c2ccccc2)n(-c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)c1=O	ZINC000299853117	562891093	/nfs/dbraw/zinc/89/10/93/562891093.db2.gz	FZGHZGJYDHOYCK-BVRBPVBBSA-N	-2	0	500.504	1.059	1	10		KDCFRL
CCCCc1c([O-])n(-c2ccccc2)n(-c2ccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)c1=O	ZINC000299853118	562891109	/nfs/dbraw/zinc/89/11/09/562891109.db2.gz	FZGHZGJYDHOYCK-ZLVBRZICSA-N	-2	0	500.504	1.059	1	10		KDCFRL