smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000006794641	568459333	/nfs/dbraw/zinc/45/93/33/568459333.db2.gz	UVEYHRIJZVRJOR-NLXZCXIUSA-N	-2	0	406.479	1.101	40	0		HDABRL
COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C(=O)[O-]	ZINC000085344791	568982628	/nfs/dbraw/zinc/98/26/28/568982628.db2.gz	XYFANWYEXBOEQZ-INIZCTEOSA-N	-2	0	418.427	1.849	40	0		HDABRL
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCCCCNC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-]	ZINC000225709051	568666564	/nfs/dbraw/zinc/66/65/64/568666564.db2.gz	AJOOLUPABXIBLF-XIUYGIMESA-N	-2	0	416.474	1.045	40	0		HDABRL
CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1I	ZINC000005423143	557653222	/nfs/dbraw/zinc/65/32/22/557653222.db2.gz	ALWGGXAUEPMFBV-JTQLQIEISA-N	-2	0	406.176	1.381	40	0		HDABRL
C[C@@H](CNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000006794637	568459336	/nfs/dbraw/zinc/45/93/36/568459336.db2.gz	UVEYHRIJZVRJOR-ITYZSFOJSA-N	-2	0	406.479	1.101	40	0		HDABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)cc2)no1	ZINC000017092649	560867227	/nfs/dbraw/zinc/86/72/27/560867227.db2.gz	AXMOQMWHHSRTLD-XRGAULLZSA-N	-2	0	421.431	1.601	40	0		HDABRL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2)[n+]([O-])c1)c1ccccc1	ZINC000001583251	557274201	/nfs/dbraw/zinc/27/42/01/557274201.db2.gz	JYARTUSXIDILNK-UHFFFAOYSA-N	-2	0	405.457	1.922	40	0		HDABRL
CSCC[C@H](NC(=O)CCCCC(=O)N[C@@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000005919091	557680933	/nfs/dbraw/zinc/68/09/33/557680933.db2.gz	AAQSJRQBAJECJX-RYUDHWBXSA-N	-2	0	408.542	1.192	40	0		HDABRL
O=C([O-])CNc1nc(-c2ccccn2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000328990970	571307874	/nfs/dbraw/zinc/30/78/74/571307874.db2.gz	IRDTVTURTKSBNP-UHFFFAOYSA-N	-2	0	416.419	1.721	40	0		HDABRL
O=C([O-])CNc1nc(-c2ccncc2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000329070894	571307890	/nfs/dbraw/zinc/30/78/90/571307890.db2.gz	ZKSMCORHYHEZEF-UHFFFAOYSA-N	-2	0	416.419	1.721	40	0		HDABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])cc2)no1	ZINC000035897859	557829544	/nfs/dbraw/zinc/82/95/44/557829544.db2.gz	AXMOQMWHHSRTLD-VRKREXBASA-N	-2	0	421.431	1.601	40	0		HDABRL
C[C@H](CNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000006795430	568459594	/nfs/dbraw/zinc/45/95/94/568459594.db2.gz	UVEYHRIJZVRJOR-CONCBTLMSA-N	-2	0	406.479	1.101	40	0		HDABRL
O=[S@]([O-])CNc1ccc(S(=O)(=O)c2ccc(NC[S@@](=O)[O-])cc2)cc1	ZINC000018268128	558835253	/nfs/dbraw/zinc/83/52/53/558835253.db2.gz	NEDPPCHNEOMTJV-UHFFFAOYSA-N	-2	0	404.491	1.702	40	0	world	HDABRL
O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]2CC[C@@H]1O2	ZINC000017093562	571307948	/nfs/dbraw/zinc/30/79/48/571307948.db2.gz	OKDJJEATYLQQOR-ZOBORPQBSA-N	-2	0	423.472	1.761	40	0		HDABRL
Cc1[n-]n2c(nc3c(c2=O)CN(C(=O)C[C@@H]2SC(=O)[N-]C2=O)C3)c1-c1ccccc1	ZINC000100215385	559131966	/nfs/dbraw/zinc/13/19/66/559131966.db2.gz	XMAAKHMSZCXHLA-AWEZNQCLSA-N	-2	0	423.454	1.994	40	0		HDABRL
O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]2CC[C@@H]1O2	ZINC000017093563	571307967	/nfs/dbraw/zinc/30/79/67/571307967.db2.gz	OKDJJEATYLQQOR-RFGFWPKPSA-N	-2	0	423.472	1.761	40	0		HDABRL
O=C([O-])[C@@H](OC(=O)/C=C/c1ccc(O)cc1)[C@](O)(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000049783951	291199431	/nfs/dbraw/zinc/19/94/31/291199431.db2.gz	BNBCNSZOUCPLOA-HHSWOIGYSA-N	-2	0	402.355	1.166	40	0	biogenic,in-vitro	HDABRL
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000225709023	526293839	/nfs/dbraw/zinc/29/38/39/526293839.db2.gz	AJOOLUPABXIBLF-RWWFYQJMSA-N	-2	0	416.474	1.045	40	0		HDABRL
CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1I	ZINC000001717859	557282772	/nfs/dbraw/zinc/28/27/72/557282772.db2.gz	ALWGGXAUEPMFBV-SNVBAGLBSA-N	-2	0	406.176	1.381	40	0		HDABRL
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000004773024	557596655	/nfs/dbraw/zinc/59/66/55/557596655.db2.gz	QYXYTBSEQCMBDW-MRXNPFEDSA-N	-2	0	420.443	1.844	40	0		HDABRL
O=C([O-])CCCCNC(=O)NCCCCCCNC(=O)NCCCCC(=O)[O-]	ZINC000005368836	557647167	/nfs/dbraw/zinc/64/71/67/557647167.db2.gz	HVGSCAVTDXRIAD-UHFFFAOYSA-N	-2	0	402.492	1.655	40	0		HDABRL
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)[O-])[C@@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096319017	568721454	/nfs/dbraw/zinc/72/14/54/568721454.db2.gz	WRUHORRQWZLJMU-ZMNCSTGQSA-N	-3	0	409.441	1.981	40	0		HDABRL
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000006023268	557684279	/nfs/dbraw/zinc/68/42/79/557684279.db2.gz	QYXYTBSEQCMBDW-INIZCTEOSA-N	-2	0	420.443	1.844	40	0		HDABRL
O=C([O-])CNc1nc(NNc2ccc(S(=O)(=O)[O-])cc2)cc(C(F)(F)F)n1	ZINC000328966257	571307867	/nfs/dbraw/zinc/30/78/67/571307867.db2.gz	CKKLNXWVCKRQGL-UHFFFAOYSA-N	-2	0	407.330	1.678	40	0		HDABRL
O=C([O-])CN(CC(=O)[O-])N1C(=O)c2cccc3c(Br)ccc(c32)C1=O	ZINC000408720575	557768544	/nfs/dbraw/zinc/76/85/44/557768544.db2.gz	VPQMMJAOCIMWKI-UHFFFAOYSA-N	-2	0	407.176	1.585	40	0		HDABRL
O=C([O-])[C@H]1CCCN1C(=O)C12CC3CC(C1)CC(C(=O)N1CCC[C@H]1C(=O)[O-])(C3)C2	ZINC000095870103	559088703	/nfs/dbraw/zinc/08/87/03/559088703.db2.gz	VXMKVSACEQPFPT-VEPQZBFTSA-N	-2	0	418.490	1.724	40	0		HDABRL
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)[O-])CC3)c(F)cc2c1=O	ZINC000002540760	132255571	/nfs/dbraw/zinc/25/55/71/132255571.db2.gz	SDLYZOYQWKDWJG-UHFFFAOYSA-N	-2	0	411.411	1.099	40	0	in-vitro	HDABRL
O=C([O-])CNc1nc(-c2ccccc2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000329031827	571307918	/nfs/dbraw/zinc/30/79/18/571307918.db2.gz	QLXYTPHVGAYLEC-UHFFFAOYSA-N	-2	0	415.431	2.326	40	0		HDABRL
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000011859297	558289790	/nfs/dbraw/zinc/28/97/90/558289790.db2.gz	STPNFWCLOASSPC-DCGLDWPTSA-N	-2	0	409.320	1.884	40	0		HDABRL
CC(=O)Nc1ccc(/C=C/c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000015020031	558703261	/nfs/dbraw/zinc/70/32/61/558703261.db2.gz	GGYXWYZESODTLY-NSCUHMNNSA-N	-2	0	412.445	1.891	40	0	in-vitro	HDABRL
Nc1nc([O-])c(C(c2ccc(Cl)cc2Cl)C2C(=O)N=C(N)N=C2[O-])c(=O)[nH]1	ZINC000408928112	560655082	/nfs/dbraw/zinc/65/50/82/560655082.db2.gz	ZOEHGNVHKTZURD-UHFFFAOYSA-N	-2	0	411.205	1.401	40	0		HDABRL
O=C([O-])[C@@H]1CCCN1C(=O)C12CC3CC(C1)CC(C(=O)N1CCC[C@H]1C(=O)[O-])(C3)C2	ZINC000095870104	559088692	/nfs/dbraw/zinc/08/86/92/559088692.db2.gz	VXMKVSACEQPFPT-FLECNLQMSA-N	-2	0	418.490	1.724	40	0		HDABRL
Cc1cc(S(=O)(=O)[N-]c2nc(N)nc(N3N=CC[C@H]3C)n2)c([S-])cc1Cl	ZINC000073314847	571307823	/nfs/dbraw/zinc/30/78/23/571307823.db2.gz	TVHNFOKNVLGAGO-MRVPVSSYSA-N	-2	0	413.916	2.090	40	0		HDABRL
O=C([N-]S(=O)(=O)CS(=O)(=O)[N-]C(=O)Nc1ccccc1)Nc1ccccc1	ZINC000001703775	557281899	/nfs/dbraw/zinc/28/18/99/557281899.db2.gz	XSHKEGNWUXEUOK-UHFFFAOYSA-N	-2	0	412.449	1.247	40	0		HDABRL
Cc1[n-]n2c(nc3c(c2=O)CN(C(=O)C[C@H]2SC(=O)[N-]C2=O)C3)c1-c1ccccc1	ZINC000100215381	559131957	/nfs/dbraw/zinc/13/19/57/559131957.db2.gz	XMAAKHMSZCXHLA-CQSZACIVSA-N	-2	0	423.454	1.994	40	0		HDABRL
COC(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc(C(=O)OC)c1	ZINC000223370530	568546741	/nfs/dbraw/zinc/54/67/41/568546741.db2.gz	PUTLIEKCILSJTC-UHFFFAOYSA-N	-2	0	411.363	1.898	40	0		HDABRL
COc1cc(C)c(C(=O)Oc2c(C)c(C(=O)[O-])c(O)c(C=O)c2O)c(O)c1C(=O)[O-]	ZINC000008740080	291195896	/nfs/dbraw/zinc/19/58/96/291195896.db2.gz	RNCJCRJLNVRWJX-UHFFFAOYSA-N	-2	0	420.326	1.857	40	0	biogenic,in-vitro	HDABRL
O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000004214881	557529202	/nfs/dbraw/zinc/52/92/02/557529202.db2.gz	MSDLMFOYXOFYBK-UHFFFAOYSA-N	-2	0	404.806	1.981	40	0	in-man	HDABRL
CSCC[C@@H](NC(=O)CCCCC(=O)N[C@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000005919099	557680859	/nfs/dbraw/zinc/68/08/59/557680859.db2.gz	AAQSJRQBAJECJX-VXGBXAGGSA-N	-2	0	408.542	1.192	40	0		HDABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])cc2)no1	ZINC000035897857	557829634	/nfs/dbraw/zinc/82/96/34/557829634.db2.gz	AXMOQMWHHSRTLD-CLWVCHIJSA-N	-2	0	421.431	1.601	40	0		HDABRL
CSCC[C@@H](NC(=O)CCCCC(=O)N[C@@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000016248621	558780622	/nfs/dbraw/zinc/78/06/22/558780622.db2.gz	AAQSJRQBAJECJX-TXEJJXNPSA-N	-2	0	408.542	1.192	40	0		HDABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)cc2)no1	ZINC000017092648	560867235	/nfs/dbraw/zinc/86/72/35/560867235.db2.gz	AXMOQMWHHSRTLD-XNISGKROSA-N	-2	0	421.431	1.601	40	0		HDABRL
O=C([O-])[C@H]1CCCN1C(=O)C12CC3CC(C1)CC(C(=O)N1CCC[C@@H]1C(=O)[O-])(C3)C2	ZINC000095870102	559088694	/nfs/dbraw/zinc/08/86/94/559088694.db2.gz	VXMKVSACEQPFPT-LFPRWPMZSA-N	-2	0	418.490	1.724	40	0		HDABRL
C[C@H](CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000006795433	568459553	/nfs/dbraw/zinc/45/95/53/568459553.db2.gz	UVEYHRIJZVRJOR-FTQYLKSOSA-N	-2	0	406.479	1.101	40	0		HDABRL
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096319015	568721335	/nfs/dbraw/zinc/72/13/35/568721335.db2.gz	WRUHORRQWZLJMU-BFCNOCSMSA-N	-3	0	409.441	1.981	40	0		HDABRL
O=C([O-])C[C@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)[O-]	ZINC000256027856	568774592	/nfs/dbraw/zinc/77/45/92/568774592.db2.gz	GVFPXESCNYPCIK-INIZCTEOSA-N	-2	0	411.366	1.883	40	0		HDABRL
O=C([O-])CNc1nc(-c2cccnc2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000329017376	571307873	/nfs/dbraw/zinc/30/78/73/571307873.db2.gz	NLHCLABGPBSDLL-UHFFFAOYSA-N	-2	0	416.419	1.721	40	0		HDABRL
Cc1cc(S(=O)(=O)[N-]c2nc(N)nc(N3N=CC[C@@H]3C)n2)c([S-])cc1Cl	ZINC000073314850	571307915	/nfs/dbraw/zinc/30/79/15/571307915.db2.gz	TVHNFOKNVLGAGO-QMMMGPOBSA-N	-2	0	413.916	2.090	40	0		HDABRL
O=C([O-])C[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)[O-]	ZINC000256027857	568774621	/nfs/dbraw/zinc/77/46/21/568774621.db2.gz	GVFPXESCNYPCIK-MRXNPFEDSA-N	-2	0	411.366	1.883	40	0		HDABRL
O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)c([O-])c(Br)c2)C1=O	ZINC000408586653	557492869	/nfs/dbraw/zinc/49/28/69/557492869.db2.gz	AVZOXOMTSLIILX-FPYGCLRLSA-N	-2	0	420.013	1.895	40	0		HDABRL
O=C([O-])[C@H]1CCCN1C(=O)C12C[C@@H]3C[C@H](C1)CC(C(=O)N1CCC[C@H]1C(=O)[O-])(C3)C2	ZINC000256055834	558944358	/nfs/dbraw/zinc/94/43/58/558944358.db2.gz	VXMKVSACEQPFPT-ORZPNOKPSA-N	-2	0	418.490	1.724	40	0		HDABRL
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000004269941	557534129	/nfs/dbraw/zinc/53/41/29/557534129.db2.gz	STPNFWCLOASSPC-GDZNZVCISA-N	-2	0	409.320	1.884	40	0		HDABRL
O=S(=O)([O-])c1ccc2[nH]c3c(cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2c1	ZINC000003129979	557449275	/nfs/dbraw/zinc/44/92/75/557449275.db2.gz	UTPRCSXCKLBQSU-UHFFFAOYSA-N	-3	0	407.403	1.061	40	0		HDABRL
O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)cc(Br)c2[O-])C1=O	ZINC000408593135	557507050	/nfs/dbraw/zinc/50/70/50/557507050.db2.gz	LPCKSMFDDZILNO-KRXBUXKQSA-N	-2	0	420.013	1.895	40	0		HDABRL
COc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C(=O)[O-]	ZINC000085344793	568982654	/nfs/dbraw/zinc/98/26/54/568982654.db2.gz	XYFANWYEXBOEQZ-MRXNPFEDSA-N	-2	0	418.427	1.849	40	0		HDABRL