smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21	ZINC000003830418	194361904	/nfs/dbraw/zinc/36/19/04/194361904.db2.gz	SNBUBQHDYVFSQF-ZFWWWQNUSA-N	-1	0	471.546	-0.728	40	30	in-man	JBEBRM
CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21	ZINC000003830419	521773657	/nfs/dbraw/zinc/77/36/57/521773657.db2.gz	SNBUBQHDYVFSQF-UKRRQHHQSA-N	-1	0	471.546	-0.728	40	30		JBEBRM
CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21	ZINC000003830420	194361834	/nfs/dbraw/zinc/36/18/34/194361834.db2.gz	SNBUBQHDYVFSQF-DZGCQCFKSA-N	-1	0	471.546	-0.728	40	30		JBEBRM
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO	ZINC000003873613	554471274	/nfs/dbraw/zinc/47/12/74/554471274.db2.gz	WWHUHFFMOPIVKB-WBAXXEDZSA-N	-1	0	490.561	-0.469	40	30		JBEBRM
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@H](C)C(=O)NO	ZINC000003873617	554471308	/nfs/dbraw/zinc/47/13/08/554471308.db2.gz	WWHUHFFMOPIVKB-JLSDUUJJSA-N	-1	0	490.561	-0.469	40	30		JBEBRM
CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(C)=O)C(=O)[O-]	ZINC000013373116	291420385	/nfs/dbraw/zinc/42/03/85/291420385.db2.gz	BPEXJHGGARTCIR-UHFFFAOYSA-N	-1	0	476.527	-0.369	40	30	biogenic,in-vitro	JBEBRM
C=CCO[C@@H]1CCN(C(=O)COCC(=O)[O-])[C@H](C(=O)N[C@@H](Cc2cccs2)C(N)=O)C1	ZINC000015709312	518997601	/nfs/dbraw/zinc/99/76/01/518997601.db2.gz	ATEAWRXKTYSUDU-KBMXLJTQSA-N	-1	0	453.517	-0.076	40	30	biogenic,in-vitro	JBEBRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000025666907	519687621	/nfs/dbraw/zinc/68/76/21/519687621.db2.gz	LPIARALSGDVZEP-JQIPDMGMSA-N	-1	0	492.529	-0.757	40	30		JBEBRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CC(=O)[O-])C(C)C	ZINC000026995614	519687809	/nfs/dbraw/zinc/68/78/09/519687809.db2.gz	LPIARALSGDVZEP-GOIXSNKPSA-N	-1	0	492.529	-0.757	40	30		JBEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CCCO3)CS[C@H]12)c1csc(N)n1	ZINC000034326129	522736110	/nfs/dbraw/zinc/73/61/10/522736110.db2.gz	ZJGQFXVQDVCVOK-MSUXKOGISA-N	-1	0	453.502	-0.007	40	30	in-man	JBEBRM
C=C1[C@H](O)C[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601751	560083612	/nfs/dbraw/zinc/08/36/12/560083612.db2.gz	AEYUKLGVHVHAGC-QPODAQIVSA-N	-1	0	494.449	-0.749	40	30	biogenic,in-vitro	JBEBRM
C=C1[C@@H](O)C[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601752	291419433	/nfs/dbraw/zinc/41/94/33/291419433.db2.gz	AEYUKLGVHVHAGC-DIPNPIQHSA-N	-1	0	494.449	-0.749	40	30	biogenic,in-vitro	JBEBRM
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601754	291420035	/nfs/dbraw/zinc/42/00/35/291420035.db2.gz	AEYUKLGVHVHAGC-MAAPGBPZSA-N	-1	0	494.449	-0.749	40	30	biogenic,in-vitro	JBEBRM
C=C1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601757	560083708	/nfs/dbraw/zinc/08/37/08/560083708.db2.gz	AEYUKLGVHVHAGC-JJOYARITSA-N	-1	0	494.449	-0.749	40	30	biogenic,in-vitro	JBEBRM
CCCCC[C@H](O)[C@@H](CC=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064857675	569639052	/nfs/dbraw/zinc/63/90/52/569639052.db2.gz	NOKRNJLENDLSKM-ZQDZILKHSA-N	-1	0	463.553	-0.504	40	30	in-vitro	JBEBRM
CCCCC[C@@H](O)[C@@H](CC=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064857678	569638996	/nfs/dbraw/zinc/63/89/96/569638996.db2.gz	NOKRNJLENDLSKM-BYNSBNAKSA-N	-1	0	463.553	-0.504	40	30	in-vitro	JBEBRM
CCCCC[C@H](O)[C@H](CC=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064857680	569639040	/nfs/dbraw/zinc/63/90/40/569639040.db2.gz	NOKRNJLENDLSKM-AJNGGQMLSA-N	-1	0	463.553	-0.504	40	30	in-vitro	JBEBRM
CCCCC[C@@H](O)[C@H](CC=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064857683	569638997	/nfs/dbraw/zinc/63/89/97/569638997.db2.gz	NOKRNJLENDLSKM-XQLPTFJDSA-N	-1	0	463.553	-0.504	40	30	in-vitro	JBEBRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSCC(N)=O)CS[C@H]12)c1csc(N)n1	ZINC000065739906	569676489	/nfs/dbraw/zinc/67/64/89/569676489.db2.gz	PLZQZSMSRGAYQG-ZSDSSEDPSA-N	-1	0	486.557	-0.967	40	30	in-vitro	JBEBRM
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)OCC)c3csc(N)n3)[C@H]2SC1	ZINC000077285466	569705351	/nfs/dbraw/zinc/70/53/51/569705351.db2.gz	QVMFLNUARRRNPY-WGHMCSAXSA-N	-1	0	481.512	-0.066	40	30	in-vitro	JBEBRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CC(=O)[O-])C(C)C	ZINC000095535436	569725668	/nfs/dbraw/zinc/72/56/68/569725668.db2.gz	LPIARALSGDVZEP-DKQPGVRISA-N	-1	0	492.529	-0.757	40	30		JBEBRM
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000100349563	1067643776	/nfs/dbraw/zinc/64/37/76/1067643776.db2.gz	IQIPCMYBFDOLBO-BQSVYNEHSA-N	-1	0	472.498	-0.388	40	30		JBEBRM
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101792349	1067672689	/nfs/dbraw/zinc/67/26/89/1067672689.db2.gz	IQIPCMYBFDOLBO-DMNANLGYSA-N	-1	0	472.498	-0.388	40	30		JBEBRM
NC(=S)NNC(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)=C1C(=O)NC(=S)NC1=O	ZINC000102935934	569829156	/nfs/dbraw/zinc/82/91/56/569829156.db2.gz	WDCKOPNOGRZXGI-DNTJNYDQSA-N	-1	0	466.486	-0.521	40	30		JBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	ZINC000104096995	569840881	/nfs/dbraw/zinc/84/08/81/569840881.db2.gz	YBWLYAMYHJGNTD-YUDJWBMUSA-N	-1	0	478.885	-0.188	40	30		JBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@H]12	ZINC000104096999	569840943	/nfs/dbraw/zinc/84/09/43/569840943.db2.gz	YBWLYAMYHJGNTD-VHACJAJVSA-N	-1	0	478.885	-0.188	40	30		JBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	ZINC000104097002	569840912	/nfs/dbraw/zinc/84/09/12/569840912.db2.gz	YBWLYAMYHJGNTD-YBYDEVQHSA-N	-1	0	478.885	-0.188	40	30		JBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@H]12	ZINC000104097007	569840896	/nfs/dbraw/zinc/84/08/96/569840896.db2.gz	YBWLYAMYHJGNTD-VSTPQNPOSA-N	-1	0	478.885	-0.188	40	30		JBEBRM
O=c1[nH]c(NNC(C=NNc2nc(O)c3ccccc3n2)=C([O-])[C@H](O)[C@H](O)CO)nc2ccccc12	ZINC000104318151	1069017369	/nfs/dbraw/zinc/01/73/69/1069017369.db2.gz	PCCSGRWGPDJRMM-HTKCUQMISA-N	-1	0	494.468	-0.075	40	30		JBEBRM
O=c1[nH]c(NNC(C=NNc2nc(O)c3ccccc3n2)=C([O-])[C@H](O)[C@H](O)CO)nc2ccccc12	ZINC000104318156	1069017465	/nfs/dbraw/zinc/01/74/65/1069017465.db2.gz	PCCSGRWGPDJRMM-HVPXZGRESA-N	-1	0	494.468	-0.075	40	30		JBEBRM
O=c1[nH]c(NNC(C=NNc2nc(O)c3ccccc3n2)=C([O-])[C@H](O)[C@H](O)CO)nc2ccccc12	ZINC000104318160	1069017483	/nfs/dbraw/zinc/01/74/83/1069017483.db2.gz	PCCSGRWGPDJRMM-VHRPERSZSA-N	-1	0	494.468	-0.075	40	30		JBEBRM
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	ZINC000106007565	560045592	/nfs/dbraw/zinc/04/55/92/560045592.db2.gz	AEYUKLGVHVHAGC-DRTAPGDUSA-N	-1	0	494.449	-0.749	40	30	biogenic,in-vitro	JBEBRM
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	ZINC000106007568	560045587	/nfs/dbraw/zinc/04/55/87/560045587.db2.gz	AEYUKLGVHVHAGC-XETZUKCASA-N	-1	0	494.449	-0.749	40	30	biogenic,in-vitro	JBEBRM
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000203184107	1068512766	/nfs/dbraw/zinc/51/27/66/1068512766.db2.gz	IQIPCMYBFDOLBO-URAOVROGSA-N	-1	0	472.498	-0.388	40	30		JBEBRM
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	ZINC000242495760	570053859	/nfs/dbraw/zinc/05/38/59/570053859.db2.gz	GPRBEKHLDVQUJE-QMTHXVAHSA-N	-1	0	455.474	-0.623	40	30	investigational	JBEBRM
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000253389025	560039481	/nfs/dbraw/zinc/03/94/81/560039481.db2.gz	AEYUKLGVHVHAGC-CVYIIKLHSA-N	-1	0	494.449	-0.749	40	30	biogenic,in-vitro	JBEBRM
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000257048165	1067708655	/nfs/dbraw/zinc/70/86/55/1067708655.db2.gz	IQIPCMYBFDOLBO-YMXKWUKDSA-N	-1	0	472.498	-0.388	40	30		JBEBRM
COc1c([C@@](O)(C=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-])cc(O)c2c(=O)cc(-c3ccccc3)oc12	ZINC001529054631	1068892679	/nfs/dbraw/zinc/89/26/79/1068892679.db2.gz	OBVZFHXNNMIIRJ-CIBWYJFOSA-N	-1	0	460.391	-0.272	40	30		JBEBRM
C[N+](C)=C1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4C(O)[C@H]3C[C@@H]12	ZINC001560408787	1069278794	/nfs/dbraw/zinc/27/87/94/1069278794.db2.gz	UTABDBPZRXDCEL-JBBQLFNJSA-O	-1	0	463.850	-0.836	40	30		JBEBRM