smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC/C(C)=C1\OC(=O)[C@@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@@H](C)OC1=O	ZINC000004774077	552481502	/nfs/dbraw/zinc/48/15/02/552481502.db2.gz	WHIKSLGSXKIHCA-INLHBKEDSA-N	-1	1	540.573	1.178	40	0	in-vitro	KDABMM
CC/C(C)=C1\OC(=O)[C@@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@H](C)OC1=O	ZINC000004774078	552481436	/nfs/dbraw/zinc/48/14/36/552481436.db2.gz	WHIKSLGSXKIHCA-YFPYHJNGSA-N	-1	1	540.573	1.178	40	0	in-vitro	KDABMM
CSCC[C@H](NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@@H](CCSC)C(=O)[O-])cc2)cc1)C(=O)[O-]	ZINC000004792101	552485026	/nfs/dbraw/zinc/48/50/26/552485026.db2.gz	GMAYADLDIZTBDK-VXKWHMMOSA-N	-1	1	626.779	1.988	40	0		KDABMM
CSCC[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@H](CCSC)C(=O)[O-])cc2)cc1)C(=O)[O-]	ZINC000004792104	552484986	/nfs/dbraw/zinc/48/49/86/552484986.db2.gz	GMAYADLDIZTBDK-FGZHOGPDSA-N	-1	1	626.779	1.988	40	0		KDABMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000005273907	552496323	/nfs/dbraw/zinc/49/63/23/552496323.db2.gz	RMRFSFXLFWWAJZ-HJOGWXRNSA-N	-1	1	507.543	1.213	40	0		KDABMM
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Br)cc1	ZINC000015224798	553529098	/nfs/dbraw/zinc/52/90/98/553529098.db2.gz	KVAQVVPDVJAKQW-UHFFFAOYSA-N	-1	1	508.306	1.925	40	0		KDABMM
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Br)cc1	ZINC000015224798	553529095	/nfs/dbraw/zinc/52/90/95/553529095.db2.gz	KVAQVVPDVJAKQW-UHFFFAOYSA-N	-1	1	508.306	1.925	40	0		KDABMM
O=C([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1cc(S(=O)(=O)N2CCOCC2)cs1	ZINC000015304016	553530953	/nfs/dbraw/zinc/53/09/53/553530953.db2.gz	UHOXATNNMSRKMQ-UHFFFAOYSA-N	-1	1	519.598	1.181	40	0		KDABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)c1	ZINC000020032629	553666317	/nfs/dbraw/zinc/66/63/17/553666317.db2.gz	UZPSMRJKAJOTHX-UHFFFAOYSA-N	-1	1	505.574	1.839	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1N1CCCC1=O	ZINC000020459968	553654944	/nfs/dbraw/zinc/65/49/44/553654944.db2.gz	ABOJQVDVDUFWFB-UHFFFAOYSA-N	-1	1	525.605	1.652	40	0		KDABMM
COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1S(=O)(=O)N1CCOCC1	ZINC000022511356	553742983	/nfs/dbraw/zinc/74/29/83/553742983.db2.gz	RPTMKBPOQCEEBD-UHFFFAOYSA-N	-1	1	509.606	1.952	40	0		KDABMM
Cc1cc(=O)c2c([O-])cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	ZINC000028882432	553844034	/nfs/dbraw/zinc/84/40/34/553844034.db2.gz	OUBDJJFZUQGQLU-ZHFYLPRNSA-N	-1	1	520.531	1.034	40	0	biogenic,in-vitro	KDABMM
Cc1cc([O-])c2c(=O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc-2o1	ZINC000028882432	553844030	/nfs/dbraw/zinc/84/40/30/553844030.db2.gz	OUBDJJFZUQGQLU-ZHFYLPRNSA-N	-1	1	520.531	1.034	40	0	biogenic,in-vitro	KDABMM
CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@@H](C)OC1=O	ZINC000059727542	503476997	/nfs/dbraw/zinc/47/69/97/503476997.db2.gz	WHIKSLGSXKIHCA-IGCCMALHSA-N	-1	1	540.573	1.178	40	0	in-vitro	KDABMM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000059817121	554431045	/nfs/dbraw/zinc/43/10/45/554431045.db2.gz	XMQVYNAURODYCQ-SLFBBCNNSA-N	-1	1	521.555	1.438	40	0	in-man	KDABMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000085591238	553684855	/nfs/dbraw/zinc/68/48/55/553684855.db2.gz	DCGNJQAPLOBXDM-ZJZGAYNASA-N	-1	1	522.602	1.056	40	0		KDABMM
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095611937	553705825	/nfs/dbraw/zinc/70/58/25/553705825.db2.gz	NTSBFTNRWQVBCA-IVGDYKFASA-N	-1	1	795.939	1.125	40	0		KDABMM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000096131321	553727238	/nfs/dbraw/zinc/72/72/38/553727238.db2.gz	UCHGVQMTIJAUOM-RSGBUPOYSA-N	-1	1	675.787	1.047	40	0		KDABMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100091666	554211849	/nfs/dbraw/zinc/21/18/49/554211849.db2.gz	XQROXJBPPLRFJG-GKXKVECMSA-N	-1	1	561.639	1.537	40	0		KDABMM
C[C@H]1CN(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)C[C@H](C)O1	ZINC000102924324	555148634	/nfs/dbraw/zinc/14/86/34/555148634.db2.gz	CSFXNNNPOCCERY-BAMWUGHESA-N	-1	1	537.616	1.327	40	0		KDABMM
CC/C(C)=C1/OC(=O)[C@@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@@H](C)OC1=O	ZINC000104186579	571376337	/nfs/dbraw/zinc/37/63/37/571376337.db2.gz	WHIKSLGSXKIHCA-JZIXCEIUSA-N	-1	1	540.573	1.178	40	0		KDABMM
CC/C(C)=C1/OC(=O)[C@@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@H](C)OC1=O	ZINC000104186584	571376349	/nfs/dbraw/zinc/37/63/49/571376349.db2.gz	WHIKSLGSXKIHCA-PHSJFEPZSA-N	-1	1	540.573	1.178	40	0		KDABMM
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000150340546	571457857	/nfs/dbraw/zinc/45/78/57/571457857.db2.gz	NONBZTYCHSGHGG-KRCBVYEFSA-N	-1	1	784.783	1.028	40	0		KDABMM
CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)[O-]	ZINC000150542684	571520601	/nfs/dbraw/zinc/52/06/01/571520601.db2.gz	VTVUYFFDQHWCTJ-LUGTWXOSSA-N	-1	1	680.249	1.766	40	0		KDABMM
CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)[O-]	ZINC000150542689	571520658	/nfs/dbraw/zinc/52/06/58/571520658.db2.gz	VTVUYFFDQHWCTJ-CBJLPSGESA-N	-1	1	680.249	1.766	40	0		KDABMM
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000150668037	571528733	/nfs/dbraw/zinc/52/87/33/571528733.db2.gz	HULKIXRFKRCRHD-MOUTVQLLSA-N	-1	1	765.699	1.061	40	0		KDABMM
CC(C)(C)c1cc(Br)cc([C@@H](CN(C(=O)CN)C(=O)c2cc(O)cc(NC3=NC[C@H](O)CN3)c2)C(=O)[O-])c1	ZINC000211599313	571577015	/nfs/dbraw/zinc/57/70/15/571577015.db2.gz	CHDFBRXDZCBZFZ-OAQYLSRUSA-N	-1	1	590.475	1.980	40	0		KDABMM
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1	ZINC000222666738	571381676	/nfs/dbraw/zinc/38/16/76/571381676.db2.gz	KGSHRWYEOPYVLS-UHFFFAOYSA-N	-1	1	521.617	1.816	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1N1C(=O)CCC1=O	ZINC000222799732	571399414	/nfs/dbraw/zinc/39/94/14/571399414.db2.gz	KFPMTOGQHFFRCQ-UHFFFAOYSA-N	-1	1	509.562	1.170	40	0		KDABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)n2)cc1OC	ZINC000223594927	571509894	/nfs/dbraw/zinc/50/98/94/571509894.db2.gz	MUVBEGXLRTZOGU-UHFFFAOYSA-N	-1	1	518.548	1.713	40	0		KDABMM
CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)ccc21	ZINC000223685755	571526703	/nfs/dbraw/zinc/52/67/03/571526703.db2.gz	NDOKAJUJDPLAAA-UHFFFAOYSA-N	-1	1	509.606	1.816	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1N1C(=O)CCC1=O	ZINC000224365005	571530838	/nfs/dbraw/zinc/53/08/38/571530838.db2.gz	GXCQVZDQHASTGI-UHFFFAOYSA-N	-1	1	539.588	1.179	40	0		KDABMM
COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl	ZINC000224562890	571575387	/nfs/dbraw/zinc/57/53/87/571575387.db2.gz	QFVPXKUXNLZJNV-UHFFFAOYSA-N	-1	1	504.970	1.957	40	0		KDABMM
COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1	ZINC000225085032	571645782	/nfs/dbraw/zinc/64/57/82/571645782.db2.gz	ZKQFQSOYFSILJW-UHFFFAOYSA-N	-1	1	509.562	1.170	40	0		KDABMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1S(=O)(=O)N1CCN(C)CC1	ZINC000225089445	571646284	/nfs/dbraw/zinc/64/62/84/571646284.db2.gz	ICDZFYWFLZHZMH-UHFFFAOYSA-N	-1	1	506.606	1.385	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1N1C(=O)CCC1=O	ZINC000225116894	571649056	/nfs/dbraw/zinc/64/90/56/571649056.db2.gz	DMUOOGMUVVWESP-UHFFFAOYSA-N	-1	1	536.632	1.394	40	0		KDABMM
CCn1c2ccc(S(=O)(=O)[N-]c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)cc2sc1=O	ZINC000225695524	572028434	/nfs/dbraw/zinc/02/84/34/572028434.db2.gz	HLMKPAKKGOCTFO-UHFFFAOYSA-N	-1	1	513.619	1.913	40	0		KDABMM
COC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(I)c2[O-])C1=O	ZINC000408548508	572229644	/nfs/dbraw/zinc/22/96/44/572229644.db2.gz	HXGGZQVBQMTKFB-YCRREMRBSA-N	-1	1	528.040	1.667	40	0		KDABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc(C(=O)OC)c1	ZINC000408588956	572267139	/nfs/dbraw/zinc/26/71/39/572267139.db2.gz	DFNYOMLJKGIUOZ-HNNXBMFYSA-N	-1	1	506.533	1.687	40	0		KDABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc(C(=O)OC)c1	ZINC000408588960	572267106	/nfs/dbraw/zinc/26/71/06/572267106.db2.gz	DFNYOMLJKGIUOZ-OAHLLOKOSA-N	-1	1	506.533	1.687	40	0		KDABMM
O=C([O-])CN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O	ZINC000408594241	572269475	/nfs/dbraw/zinc/26/94/75/572269475.db2.gz	OAVXWCKWGBIDHR-FPYGCLRLSA-N	-1	1	514.013	1.579	40	0		KDABMM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1	ZINC000408693053	1066396520	/nfs/dbraw/zinc/39/65/20/1066396520.db2.gz	DDQSTEPMJSLOPH-UHFFFAOYSA-N	-1	1	511.622	1.999	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCOCC1	ZINC000408693325	1066396479	/nfs/dbraw/zinc/39/64/79/1066396479.db2.gz	OGUGJAULQUTFOP-UHFFFAOYSA-N	-1	1	509.606	1.753	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCCC1	ZINC000408693525	1066396600	/nfs/dbraw/zinc/39/66/00/1066396600.db2.gz	YOSYWXDLOHINIU-UHFFFAOYSA-N	-1	1	509.606	1.753	40	0		KDABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCOCC1	ZINC000408714549	1066396908	/nfs/dbraw/zinc/39/69/08/1066396908.db2.gz	CTPHUFSJHIMOTO-UHFFFAOYSA-N	-1	1	541.673	1.703	40	0		KDABMM
COC(=O)COc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I	ZINC000409047054	1066401818	/nfs/dbraw/zinc/40/18/18/1066401818.db2.gz	MJTIIAXBXGLPTK-RUDMXATFSA-N	-1	1	528.040	1.628	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1	ZINC000575424988	1066345080	/nfs/dbraw/zinc/34/50/80/1066345080.db2.gz	DEZOFRHEYUFNSD-FCHUYYIVSA-N	-1	1	642.730	1.875	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1	ZINC000575424990	1066345979	/nfs/dbraw/zinc/34/59/79/1066345979.db2.gz	DEZOFRHEYUFNSD-FGZHOGPDSA-N	-1	1	642.730	1.875	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1	ZINC000575424991	1066345782	/nfs/dbraw/zinc/34/57/82/1066345782.db2.gz	DEZOFRHEYUFNSD-VXKWHMMOSA-N	-1	1	642.730	1.875	40	0		KDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1	ZINC000575424992	1066345689	/nfs/dbraw/zinc/34/56/89/1066345689.db2.gz	DEZOFRHEYUFNSD-YADHBBJMSA-N	-1	1	642.730	1.875	40	0		KDABMM