smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCCCCCCOc1ccc(/C=c2\[n-]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1	ZINC000003964377	561691423	/nfs/dbraw/zinc/69/14/23/561691423.db2.gz	QWSPAZWVAYSFKE-DQIQZUARSA-N	-2	1	573.671	3.839	1	0		KHAFML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4O)cc3)cc2)c(O)c1	ZINC000012403141	561710683	/nfs/dbraw/zinc/71/06/83/561710683.db2.gz	JJYKOKNAGCELQR-UHFFFAOYSA-N	-3	1	584.584	3.763	1	0		KHAFML
COc1cccc(-c2cn(-c3ccc(CCO[P@](=O)([O-])C[P@](=O)([O-])O)cc3)c3ncnc(N)c23)c1	ZINC000013538658	561717999	/nfs/dbraw/zinc/71/79/99/561717999.db2.gz	FANHBTVFYGHUDW-UHFFFAOYSA-N	-2	1	518.403	3.558	1	0		KHAFML
O=C([O-])CCCCCCCOc1ccc(/C=c2/[n-]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1	ZINC000026004621	561765463	/nfs/dbraw/zinc/76/54/63/561765463.db2.gz	QWSPAZWVAYSFKE-GAHATOAQSA-N	-2	1	573.671	3.839	1	0		KHAFML
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)NC[P@](=O)([O-])O	ZINC000026254324	561774551	/nfs/dbraw/zinc/77/45/51/561774551.db2.gz	NGYRTKOLVBBKJU-CBZDDYMGSA-N	-2	1	728.865	3.677	1	0		KHAFML
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)NC[P@](=O)([O-])O	ZINC000026254330	561774602	/nfs/dbraw/zinc/77/46/02/561774602.db2.gz	NGYRTKOLVBBKJU-YSHJAZSQSA-N	-2	1	728.865	3.677	1	0		KHAFML
O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2nn[n-]n2)CCCC1	ZINC000026497117	561794513	/nfs/dbraw/zinc/79/45/13/561794513.db2.gz	MLTQXKGCIHVSQE-SFHVURJKSA-N	-2	1	531.400	3.674	1	0		KHAFML
O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC[P@@](=O)([O-])O	ZINC000026646790	561807671	/nfs/dbraw/zinc/80/76/71/561807671.db2.gz	IEBMXVZQILSQHG-SVBPBHIXSA-N	-2	1	532.533	3.955	1	0		KHAFML
O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC[P@](=O)([O-])O	ZINC000026646790	561807670	/nfs/dbraw/zinc/80/76/70/561807670.db2.gz	IEBMXVZQILSQHG-SVBPBHIXSA-N	-2	1	532.533	3.955	1	0		KHAFML
O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(OCP(=O)([O-])[O-])cc2)cc1)C(=O)[O-]	ZINC000026674761	561813544	/nfs/dbraw/zinc/81/35/44/561813544.db2.gz	HBPDSFLHPCTJIM-MUUNZHRXSA-N	-4	1	698.618	3.679	1	0		KHAFML
O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC[P@@](=O)([O-])O)cc2)cc1)C(=O)[O-]	ZINC000026674761	561813542	/nfs/dbraw/zinc/81/35/42/561813542.db2.gz	HBPDSFLHPCTJIM-MUUNZHRXSA-N	-3	1	698.618	3.679	1	0		KHAFML
O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(OCP(=O)([O-])[O-])cc2)cc1)C(=O)[O-]	ZINC000026674764	561813615	/nfs/dbraw/zinc/81/36/15/561813615.db2.gz	HBPDSFLHPCTJIM-NDEPHWFRSA-N	-4	1	698.618	3.679	1	0		KHAFML
O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(OC[P@@](=O)([O-])O)cc2)cc1)C(=O)[O-]	ZINC000026674764	561813614	/nfs/dbraw/zinc/81/36/14/561813614.db2.gz	HBPDSFLHPCTJIM-NDEPHWFRSA-N	-3	1	698.618	3.679	1	0		KHAFML
O=C([O-])C(Oc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(C[P@@](=O)([O-])O)cc2)cc1)C(=O)[O-]	ZINC000026726698	561816013	/nfs/dbraw/zinc/81/60/13/561816013.db2.gz	HXNTYFOEOIDXFF-MUUNZHRXSA-N	-3	1	682.619	3.842	1	0		KHAFML
O=C([O-])C(Oc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(C[P@@](=O)([O-])O)cc2)cc1)C(=O)[O-]	ZINC000026726701	561816022	/nfs/dbraw/zinc/81/60/22/561816022.db2.gz	HXNTYFOEOIDXFF-NDEPHWFRSA-N	-3	1	682.619	3.842	1	0		KHAFML
CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CC[P@](=O)([O-])O)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1	ZINC000027518996	561862810	/nfs/dbraw/zinc/86/28/10/561862810.db2.gz	AHVBCXNTEARNKF-DMDYGQEQSA-N	-3	1	706.711	3.747	1	0		KHAFML
CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C[P@](=O)([O-])O)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1	ZINC000027522009	561864291	/nfs/dbraw/zinc/86/42/91/561864291.db2.gz	HTKQWWHAAOBXEQ-CAOCKLPOSA-N	-3	1	692.684	3.704	1	0		KHAFML
CC(=O)N[C@H](C(=O)[C@H](CCC(=O)[O-])N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-])C(c1ccccc1)c1ccccc1	ZINC000027762801	561884196	/nfs/dbraw/zinc/88/41/96/561884196.db2.gz	HOZQLDCFVXAMCQ-QEETYVBOSA-N	-2	1	671.738	3.848	1	0		KHAFML
O=C([O-])[C@H](Cc1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	ZINC000027852590	561886246	/nfs/dbraw/zinc/88/62/46/561886246.db2.gz	MLRNFSVKZBPRQY-ZEQRLZLVSA-N	-2	1	589.592	3.809	1	0		KHAFML
CC(C)CCn1c(Cn2c3ccccc3n(Cc3ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc3)c2=O)nc2ccccc21	ZINC000028569973	561938450	/nfs/dbraw/zinc/93/84/50/561938450.db2.gz	ADZMQDMJEPYXLN-DEOSSOPVSA-N	-2	1	619.615	3.656	1	0		KHAFML
Cc1c(OCC(=O)[O-])c(-c2nn[n-]n2)sc1-c1cccc(OC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1	ZINC000028887038	561977666	/nfs/dbraw/zinc/97/76/66/561977666.db2.gz	NWDNWXYXMBQAPB-UHFFFAOYSA-N	-2	1	569.665	3.740	1	0		KHAFML
Cc1c(OCC(=O)[O-])c(-c2nnn[n-]2)sc1-c1cccc(OC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1	ZINC000028887038	561977664	/nfs/dbraw/zinc/97/76/64/561977664.db2.gz	NWDNWXYXMBQAPB-UHFFFAOYSA-N	-2	1	569.665	3.740	1	0		KHAFML
O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(C[P@@](=O)([O-])O)cc2)Cc2ccc(-c3csnn3)cc2)cc1	ZINC000029052057	561994624	/nfs/dbraw/zinc/99/46/24/561994624.db2.gz	XLXYFRXMAMZHPW-UHFFFAOYSA-N	-2	1	589.588	3.737	1	0		KHAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(Cc1ccccc1)[C@H](CCCCNc1cc(Cl)c(C(=O)[O-])cc1S(N)(=O)=O)C(=O)[O-]	ZINC000029346701	562016385	/nfs/dbraw/zinc/01/63/85/562016385.db2.gz	IZLICYSGPZMUES-JKJMAWGESA-N	-3	1	703.214	3.814	1	0		KHAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(Cc1ccccc1)[C@H](CCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)[O-])C(=O)[O-]	ZINC000029389775	562017038	/nfs/dbraw/zinc/01/70/38/562017038.db2.gz	RXOCGSHCDTULJE-JKJMAWGESA-N	-3	1	703.214	3.814	1	0		KHAFML
CS(=O)(=O)[N-]C(=O)[C@@H]1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2[O-])C1	ZINC000036184889	562050525	/nfs/dbraw/zinc/05/05/25/562050525.db2.gz	ITIXOXNOKVMBTE-CYBMUJFWSA-N	-2	1	612.553	3.829	1	0		KHAFML
CS(=O)(=O)[N-]C(=O)[C@H]1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2[O-])C1	ZINC000036184890	562050518	/nfs/dbraw/zinc/05/05/18/562050518.db2.gz	ITIXOXNOKVMBTE-ZDUSSCGKSA-N	-2	1	612.553	3.829	1	0		KHAFML
O=C([O-])CC[C@@H](NC(=O)c1cc(CNc2ccc(C=C3SC(=S)[N-]C3=O)cc2)ccc1F)C(=O)[O-]	ZINC000066166297	562714100	/nfs/dbraw/zinc/71/41/00/562714100.db2.gz	NEGUDZMAJDITEM-RMFUMNGISA-N	-3	1	517.560	3.815	1	0	in-vitro	KHAFML
O=C([O-])C[C@@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(=O)[O-])C(=O)NCCCc2cccc3ccccc32)CCCCC1	ZINC000072121207	562724150	/nfs/dbraw/zinc/72/41/50/562724150.db2.gz	QBSUVBVVFJXUOM-DGPALRBDSA-N	-3	1	709.733	3.679	1	0		KHAFML
O=C([O-])CC[C@@H](NC(=O)c1cccc(COc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1)C(=O)[O-]	ZINC000073197764	562735486	/nfs/dbraw/zinc/73/54/86/562735486.db2.gz	AIIXTWRILAKSOB-LVSMMTLPSA-N	-3	1	500.554	3.643	1	0		KHAFML
O=C([O-])CC[C@@H](NC(=O)c1cccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1)C(=O)[O-]	ZINC000073198530	562735726	/nfs/dbraw/zinc/73/57/26/562735726.db2.gz	CEIFXVFWQFAGLC-LVSMMTLPSA-N	-3	1	500.554	3.643	1	0		KHAFML
O=C([O-])CC[C@@H](NC(=O)c1ccc(COc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1)C(=O)[O-]	ZINC000073198762	562735817	/nfs/dbraw/zinc/73/58/17/562735817.db2.gz	WJSHTBCUCAGNBB-LVSMMTLPSA-N	-3	1	500.554	3.643	1	0		KHAFML
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@]2(C/C=C(/C)CCC=C(C)C)c3ccccc3N[C@H]12	ZINC000095540588	562755858	/nfs/dbraw/zinc/75/58/58/562755858.db2.gz	JMKWOLOLFUVFLH-LNKRUJCFSA-N	-2	1	786.971	3.869	1	0		KHAFML
O=C([O-])C1=C(COC(=O)c2cccc(C(=O)c3cc(Cl)cc(C(=O)c4ccccc4[O-])c3[O-])c2O)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12	ZINC000095543079	562757082	/nfs/dbraw/zinc/75/70/82/562757082.db2.gz	NFHIWKXCLBDNAL-GUZYMRFCSA-N	-3	1	759.145	3.893	1	0		KHAFML
COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@](=O)([O-])O)ccc3OC(C)=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095548965	562759683	/nfs/dbraw/zinc/75/96/83/562759683.db2.gz	OTZFITHIJRLFKX-GOSISDBHSA-N	-3	1	751.638	3.544	1	0		KHAFML
COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@](=O)([O-])O)ccc3OC(C)=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095548966	562759657	/nfs/dbraw/zinc/75/96/57/562759657.db2.gz	OTZFITHIJRLFKX-SFHVURJKSA-N	-3	1	751.638	3.544	1	0		KHAFML
COc1ccc2nccc([C@H](O)CC[C@@H]3CC[N@@H+](CCSc4sccc4P(=O)([O-])[O-])C[C@@H]3C(=O)[O-])c2c1	ZINC000095576155	562770545	/nfs/dbraw/zinc/77/05/45/562770545.db2.gz	IHOOUUMJNNEBDD-QGCDCVKKSA-N	-2	1	566.638	3.737	1	0		KHAFML
COc1ccc2nccc([C@@H](O)CC[C@@H]3CC[N@@H+](CCSc4sccc4P(=O)([O-])[O-])C[C@@H]3C(=O)[O-])c2c1	ZINC000095578484	562771267	/nfs/dbraw/zinc/77/12/67/562771267.db2.gz	IHOOUUMJNNEBDD-BUVFEPMLSA-N	-2	1	566.638	3.737	1	0		KHAFML
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)[O-])[C@@H](c2ccc(C[P@](=O)([O-])O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc32)CNC1=O	ZINC000150536782	562843992	/nfs/dbraw/zinc/84/39/92/562843992.db2.gz	YWOITRAWXNSFNB-FETINEJHSA-N	-2	1	746.798	3.806	1	0		KHAFML
O=C([O-])[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)NS(=O)(=O)[O-]	ZINC000150560618	562844881	/nfs/dbraw/zinc/84/48/81/562844881.db2.gz	WDZGBBVWVGSPGU-GFCCVEGCSA-N	-3	1	856.936	3.991	1	0		KHAFML
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc(=O)c5c([O-])c(-c6ccc(O)cc6)coc-5c4)CC3)nc21	ZINC000169337470	562860058	/nfs/dbraw/zinc/86/00/58/562860058.db2.gz	VXWOVKBYCNFTJG-UHFFFAOYSA-N	-2	1	616.602	3.639	1	0		KHAFML
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(=O)cc(-c6ccccc6)oc5c4)CC3)nc21	ZINC000169337475	562860085	/nfs/dbraw/zinc/86/00/85/562860085.db2.gz	ZMNRYXOKJCDZAR-UHFFFAOYSA-N	-2	1	600.603	3.934	1	0		KHAFML
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc(=O)c5c([O-])cc(-c6ccccc6)oc-5c4)CC3)nc21	ZINC000169337475	562860084	/nfs/dbraw/zinc/86/00/84/562860084.db2.gz	ZMNRYXOKJCDZAR-UHFFFAOYSA-N	-2	1	600.603	3.934	1	0		KHAFML
O=S(=O)([O-])c1cc2ccc([N-]S(=O)(=O)c3cccc4c3cccc4S(=O)(=O)[N-]c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2c(S(=O)(=O)[O-])c1	ZINC000169351533	562863003	/nfs/dbraw/zinc/86/30/03/562863003.db2.gz	BOWNIAXCXVIONX-UHFFFAOYSA-N	-6	1	858.906	3.735	1	0		KHAFML
O=S(=O)([O-])c1cc2ccc([N-]S(=O)(=O)c3cccc4c3cccc4S(=O)(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2c(S(=O)(=O)[O-])c1	ZINC000169351533	562863001	/nfs/dbraw/zinc/86/30/01/562863001.db2.gz	BOWNIAXCXVIONX-UHFFFAOYSA-N	-5	1	858.906	3.735	1	0		KHAFML
CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H](O[P@](=O)([O-])O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@@H](C)CCCC(C)C	ZINC000299847737	562890036	/nfs/dbraw/zinc/89/00/36/562890036.db2.gz	CMJVGXNZMJMOPY-IIZALCMXSA-N	-2	1	784.899	3.749	1	0		KHAFML
CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H](O[P@](=O)([O-])O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@@H](C)CCCC(C)C	ZINC000299847739	562890039	/nfs/dbraw/zinc/89/00/39/562890039.db2.gz	CMJVGXNZMJMOPY-VZDFTLPHSA-N	-2	1	784.899	3.749	1	0		KHAFML
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Br)ccc4[O-])CC3)c(F)cc2c1=O	ZINC000653687507	562906607	/nfs/dbraw/zinc/90/66/07/562906607.db2.gz	AMHVDPQRVZLYBK-UHFFFAOYSA-N	-2	1	530.350	3.604	1	0		KHAFML
COc1c([N-]S(=O)(=O)CC(=O)[O-])cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12	ZINC000653739776	562910153	/nfs/dbraw/zinc/91/01/53/562910153.db2.gz	QEGHYEXTTSCTDR-UHFFFAOYSA-N	-2	1	627.716	3.505	1	0		KHAFML