smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(OCC(=O)[O-])cc3)sc2=N1	ZINC000002049688	561680538	/nfs/dbraw/zinc/68/05/38/561680538.db2.gz	IOSUGCLQHJKTCK-MTCPJELPSA-N	-1	0	526.998	3.304	10	0		KGAERM
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(OCC(=O)[O-])cc3)sc2=N1	ZINC000002049690	561680573	/nfs/dbraw/zinc/68/05/73/561680573.db2.gz	IOSUGCLQHJKTCK-SNXNUMJZSA-N	-1	0	526.998	3.304	10	0		KGAERM
CN(C(=O)CCCC(=O)[O-])c1c(I)cc(I)c(N)c1I	ZINC000004216608	561694387	/nfs/dbraw/zinc/69/43/87/561694387.db2.gz	QIFJTEYRIMDFPK-UHFFFAOYSA-N	-1	0	613.959	3.300	10	0	in-man	KGAERM
O=C([O-])[C@]1(OC[C@@H]2C[C@@H]2c2ccc(Cl)cc2)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000004391773	561694767	/nfs/dbraw/zinc/69/47/67/561694767.db2.gz	GXYXOQNLWDVZCK-UCIPEFGISA-N	-1	0	502.947	3.130	10	0		KGAERM
CC(C)=CCc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(Cl)c3oc2=O)ccc1O	ZINC000004654781	560199216	/nfs/dbraw/zinc/19/92/16/560199216.db2.gz	PVBGAGFRLSUWAK-CXTNQITHSA-N	-1	0	575.998	3.215	10	0	in-vitro	KGAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cc(C(=O)OC)cc(C(=O)OC)c3)c21	ZINC000004732182	552473434	/nfs/dbraw/zinc/47/34/34/552473434.db2.gz	KGEDXUMHZLKDAV-UHFFFAOYSA-N	-1	0	525.377	3.122	10	0		KGAERM
COC(=O)c1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc(C(=O)OC)c1	ZINC000004732236	552473339	/nfs/dbraw/zinc/47/33/39/552473339.db2.gz	VOBNPXKNWOEJQL-UHFFFAOYSA-N	-1	0	537.388	3.122	10	0		KGAERM
COC(=O)c1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc(C(=O)OC)c1	ZINC000004732332	552473421	/nfs/dbraw/zinc/47/34/21/552473421.db2.gz	WSCWYDXHVZMWRF-LLVKDONJSA-N	-1	0	525.377	3.121	10	0		KGAERM
COC(=O)c1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc(C(=O)OC)c1	ZINC000004732335	552473383	/nfs/dbraw/zinc/47/33/83/552473383.db2.gz	WSCWYDXHVZMWRF-NSHDSACASA-N	-1	0	525.377	3.121	10	0		KGAERM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3nnc(/C=C/c4c(O)ccc5ccccc54)c(=O)n3N)cc2)n1	ZINC000005579402	561696740	/nfs/dbraw/zinc/69/67/40/561696740.db2.gz	ZITHNYOUVLIXPR-OUKQBFOZSA-N	-1	0	556.608	3.333	10	0		KGAERM
Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O	ZINC000014210463	561737832	/nfs/dbraw/zinc/73/78/32/561737832.db2.gz	FBFPKPPWVZPZDO-GOTSBHOMSA-N	-1	0	524.624	3.024	10	0		KGAERM
O=C([O-])CCc1ccc(OC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1	ZINC000022051806	553723558	/nfs/dbraw/zinc/72/35/58/553723558.db2.gz	OOTNIMUKQVRCGZ-SKPFHBQLSA-N	-1	0	505.637	3.012	10	0	in-vitro	KGAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)C(=O)[O-]	ZINC000070455539	553594042	/nfs/dbraw/zinc/59/40/42/553594042.db2.gz	BTYTWXWAFWKSTA-UKJPEDCSSA-N	-1	0	530.658	3.311	10	0	biogenic	KGAERM
O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000071788158	553638047	/nfs/dbraw/zinc/63/80/47/553638047.db2.gz	XRZYEHJQJDKNHB-KRCBVYEFSA-N	-1	0	628.726	3.458	10	0		KGAERM
O=C([O-])[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000071788168	553637982	/nfs/dbraw/zinc/63/79/82/553637982.db2.gz	XRZYEHJQJDKNHB-SKKKGAJSSA-N	-1	0	628.726	3.458	10	0		KGAERM
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC31N=N1	ZINC000072130225	553641176	/nfs/dbraw/zinc/64/11/76/553641176.db2.gz	HSQVPHVITMGLTQ-ZQMFMVRBSA-N	-1	0	525.712	3.169	10	0	in-vitro	KGAERM
O=C([O-])c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000072130444	553641792	/nfs/dbraw/zinc/64/17/92/553641792.db2.gz	NQAZCDBRNFZKCC-DPPGTGKWSA-N	-1	0	716.780	3.496	10	0	in-vitro	KGAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-]	ZINC000073162060	562734135	/nfs/dbraw/zinc/73/41/35/562734135.db2.gz	BPJPBLZKOVIJQD-ZNYIDBBUSA-N	-1	0	532.674	3.102	10	0		KGAERM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000073162063	562734136	/nfs/dbraw/zinc/73/41/36/562734136.db2.gz	BPJPBLZKOVIJQD-QSOPWGGGSA-N	-1	0	532.674	3.102	10	0		KGAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)[O-]	ZINC000073163226	290715897	/nfs/dbraw/zinc/71/58/97/290715897.db2.gz	BTYTWXWAFWKSTA-BIGSUGRTSA-N	-1	0	530.658	3.311	10	0	biogenic	KGAERM
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	ZINC000077269405	553655090	/nfs/dbraw/zinc/65/50/90/553655090.db2.gz	KPALNZWCXXEGPL-IZCNWNRZSA-N	-1	0	525.642	3.315	10	0	in-vitro	KGAERM
O=C([O-])[C@@H](CCc1ccccc1)[NH2+][C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000077272852	553657264	/nfs/dbraw/zinc/65/72/64/553657264.db2.gz	WIRGFGHUACTNCM-ISJGIBHGSA-N	-1	0	539.629	3.203	10	0	in-vitro	KGAERM
CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F	ZINC000077286854	553658758	/nfs/dbraw/zinc/65/87/58/553658758.db2.gz	VVSXOLXGFJLBGO-JLMJLQDOSA-N	-1	0	663.652	3.257	10	0	in-vitro	KGAERM
CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(C)C	ZINC000077292874	553659926	/nfs/dbraw/zinc/65/99/26/553659926.db2.gz	XOPCQNUVMYZIGF-IFMOXKSWSA-N	-1	0	739.796	3.472	10	0	in-vitro	KGAERM
CCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)[O-]	ZINC000077311423	553662324	/nfs/dbraw/zinc/66/23/24/553662324.db2.gz	LXVRBAHFFNBIGG-BULFRSBZSA-N	-1	0	504.624	3.312	10	0	in-vitro	KGAERM
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)[N-]C(=O)C(F)(F)F	ZINC000095545792	562758300	/nfs/dbraw/zinc/75/83/00/562758300.db2.gz	HURRTIMYJDPUGL-GOVMIMJISA-N	-1	0	762.914	3.395	10	0		KGAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-]	ZINC000095559554	290715941	/nfs/dbraw/zinc/71/59/41/290715941.db2.gz	LCIUOVOXWPIXOR-IYLGIJJASA-N	-1	0	530.658	3.311	10	0	biogenic	KGAERM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000095559555	290710953	/nfs/dbraw/zinc/71/09/53/290710953.db2.gz	LCIUOVOXWPIXOR-XYOPSWEGSA-N	-1	0	530.658	3.311	10	0	biogenic	KGAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000098063924	554176367	/nfs/dbraw/zinc/17/63/67/554176367.db2.gz	MBLQSVMQFNCPKQ-QUCCMNQESA-N	-1	0	516.616	3.481	10	0		KGAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000098063925	554176411	/nfs/dbraw/zinc/17/64/11/554176411.db2.gz	MBLQSVMQFNCPKQ-UYAOXDASSA-N	-1	0	516.616	3.481	10	0		KGAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)[O-])c(=O)cc1[C@@H](NC(C)=O)CC2	ZINC000098063926	554176414	/nfs/dbraw/zinc/17/64/14/554176414.db2.gz	MBLQSVMQFNCPKQ-AZUAARDMSA-N	-1	0	516.616	3.481	10	0		KGAERM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O	ZINC000299817612	572139638	/nfs/dbraw/zinc/13/96/38/572139638.db2.gz	LCIUOVOXWPIXOR-LYKFZRQMSA-N	-1	0	530.658	3.311	10	0		KGAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-]	ZINC000299817613	572139614	/nfs/dbraw/zinc/13/96/14/572139614.db2.gz	LCIUOVOXWPIXOR-XLSSBCSRSA-N	-1	0	530.658	3.311	10	0		KGAERM
C[C@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-]	ZINC000299817879	572140461	/nfs/dbraw/zinc/14/04/61/572140461.db2.gz	XXHBQOHASACCAP-GRZMDTAMSA-N	-1	0	530.658	3.455	10	0		KGAERM
C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-]	ZINC000299817880	572140500	/nfs/dbraw/zinc/14/05/00/572140500.db2.gz	XXHBQOHASACCAP-LSNMEEDCSA-N	-1	0	530.658	3.455	10	0		KGAERM
C[C@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-]	ZINC000299817881	572140478	/nfs/dbraw/zinc/14/04/78/572140478.db2.gz	XXHBQOHASACCAP-WFKNMOCDSA-N	-1	0	530.658	3.455	10	0		KGAERM
C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-]	ZINC000299817882	572140458	/nfs/dbraw/zinc/14/04/58/572140458.db2.gz	XXHBQOHASACCAP-ZVYXXBOBSA-N	-1	0	530.658	3.455	10	0		KGAERM
CCCC[C@H](NC(=O)[C@@H]1CCC[C@H]1C(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000301320179	572144156	/nfs/dbraw/zinc/14/41/56/572144156.db2.gz	RWAYIHUZWQPJHU-VKINHPFQSA-N	-1	0	654.761	3.355	10	0		KGAERM
CCCC[C@H](NC(=O)[C@@H]1CCC[C@@H]1C(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000301320180	572144086	/nfs/dbraw/zinc/14/40/86/572144086.db2.gz	RWAYIHUZWQPJHU-YUDMECHNSA-N	-1	0	654.761	3.355	10	0		KGAERM
Cc1cc([N-]S(=O)(=O)c2ccc(N[N+](=O)c3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)cc2)no1	ZINC000377845685	562896308	/nfs/dbraw/zinc/89/63/08/562896308.db2.gz	PCUOFJAWNVNTTJ-UHFFFAOYSA-N	-1	0	519.541	3.319	10	0		KGAERM