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]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000001530626	562922384	/nfs/dbraw/zinc/92/23/84/562922384.db2.gz	JBIWCJUYHHGXTC-VZBACUBKSA-N	-1	0	444.440	-0.348	50	0		IBAARM
Cc1c(O)ccc2c(C)c(CCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc12	ZINC000002112763	569182196	/nfs/dbraw/zinc/18/21/96/569182196.db2.gz	GILCGFYFICYNRB-UHFFFAOYSA-N	-1	0	433.417	-0.519	50	0	biogenic	IBAARM
O=C(CSc1n[nH]c(=O)[n-]c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000003225404	569442157	/nfs/dbraw/zinc/44/21/57/569442157.db2.gz	MKPXWWOBUORLDQ-UHFFFAOYSA-N	-1	0	427.464	-0.790	50	0		IBAARM
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12	ZINC000003830473	557851639	/nfs/dbraw/zinc/85/16/39/557851639.db2.gz	DZMVCVMFETWNIU-LDYMZIIASA-N	-1	0	440.492	-0.945	50	0	in-man	IBAARM
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21	ZINC000004097895	565087179	/nfs/dbraw/zinc/08/71/79/565087179.db2.gz	DLIKSSGEMUFQOK-SFTVRKLSSA-N	-1	0	434.397	-0.017	50	0	biogenic,in-vitro	IBAARM
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnn[n-]1	ZINC000008637030	556194919	/nfs/dbraw/zinc/19/49/19/556194919.db2.gz	GHDZPPVMJHNNEZ-APIJFGDWSA-N	-1	0	430.370	-0.838	50	0		IBAARM
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nnn[n-]1	ZINC000008637031	556194956	/nfs/dbraw/zinc/19/49/56/556194956.db2.gz	GHDZPPVMJHNNEZ-YJNKXOJESA-N	-1	0	430.370	-0.838	50	0		IBAARM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NN3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000008740133	569472786	/nfs/dbraw/zinc/47/27/86/569472786.db2.gz	GFYATGSRFVCLQC-NFFDBFGFSA-N	-1	0	433.490	-0.111	50	0	biogenic	IBAARM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NN3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000008740134	569472802	/nfs/dbraw/zinc/47/28/02/569472802.db2.gz	GFYATGSRFVCLQC-RSUWNVLCSA-N	-1	0	433.490	-0.111	50	0	biogenic	IBAARM
Cn1c2ccccc2c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)[O-])c1=O	ZINC000008791255	569476174	/nfs/dbraw/zinc/47/61/74/569476174.db2.gz	GXMQMZWQBUABDV-WBVHZDCISA-N	-1	0	438.440	-0.071	50	0	biogenic	IBAARM
NC(=O)NCCC[C@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-]	ZINC000008876246	569481095	/nfs/dbraw/zinc/48/10/95/569481095.db2.gz	MILRDBQZNNLONB-GJZGRUSLSA-N	-1	0	431.449	-0.217	50	0	biogenic	IBAARM
COc1cccc2c1Oc1c(c(=O)n(C)c(=O)n1C)[C@@H]2c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000009087410	569500835	/nfs/dbraw/zinc/50/08/35/569500835.db2.gz	CFZZMRDTDNGFBC-NSHDSACASA-N	-1	0	428.401	-0.519	50	0		IBAARM
COc1cccc2c1Oc1c(c(=O)n(C)c(=O)n1C)[C@H]2c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000009087411	569500824	/nfs/dbraw/zinc/50/08/24/569500824.db2.gz	CFZZMRDTDNGFBC-LLVKDONJSA-N	-1	0	428.401	-0.519	50	0		IBAARM
COc1ccc2c(c1)[C@@H](c1c([O-])n(C)c(=O)n(C)c1=O)c1c(=O)n(C)c(=O)n(C)c1O2	ZINC000009233927	569513898	/nfs/dbraw/zinc/51/38/98/569513898.db2.gz	FVFHNRNUXVQEGO-LBPRGKRZSA-N	-1	0	428.401	-0.519	50	0		IBAARM
COc1ccc2c(c1)[C@H](c1c([O-])n(C)c(=O)n(C)c1=O)c1c(=O)n(C)c(=O)n(C)c1O2	ZINC000009233931	569513944	/nfs/dbraw/zinc/51/39/44/569513944.db2.gz	FVFHNRNUXVQEGO-GFCCVEGCSA-N	-1	0	428.401	-0.519	50	0		IBAARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000011525121	562978846	/nfs/dbraw/zinc/97/88/46/562978846.db2.gz	OFVLGDICTFRJMM-INTQRVTCSA-N	-1	0	444.440	-0.214	50	0	world	IBAARM
CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cn2[n-]c(=O)ccc2=O)c(=O)[nH]c1=O	ZINC000012685539	521371344	/nfs/dbraw/zinc/37/13/44/521371344.db2.gz	VCWKZEJJQXQPKQ-UHFFFAOYSA-N	-1	0	430.421	-0.405	50	0		IBAARM
Cn1c2ccccc2c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c1=O	ZINC000012884241	527109436	/nfs/dbraw/zinc/10/94/36/527109436.db2.gz	GXMQMZWQBUABDV-RDJZCZTQSA-N	-1	0	438.440	-0.071	50	0	biogenic	IBAARM
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000019861650	556933930	/nfs/dbraw/zinc/93/39/30/556933930.db2.gz	TWJAABKYRVOWDS-ITGHMWBKSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000025662635	568842576	/nfs/dbraw/zinc/84/25/76/568842576.db2.gz	TWJAABKYRVOWDS-QNSTZXKLSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000025662639	568842588	/nfs/dbraw/zinc/84/25/88/568842588.db2.gz	TWJAABKYRVOWDS-MRTXSQPYSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000025662644	568842582	/nfs/dbraw/zinc/84/25/82/568842582.db2.gz	TWJAABKYRVOWDS-KSTCHIGDSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CS(=O)(=O)Nc1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-]	ZINC000033259938	556899033	/nfs/dbraw/zinc/89/90/33/556899033.db2.gz	KJLQVUPHKPZORT-UHFFFAOYSA-N	-1	0	426.495	-0.263	50	0		IBAARM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN3CC(=O)NC(=O)C3)cc2)n1	ZINC000039472737	556629216	/nfs/dbraw/zinc/62/92/16/556629216.db2.gz	ZTXWWRIDISEKNW-UHFFFAOYSA-N	-1	0	432.462	-0.209	50	0		IBAARM
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945461	568842962	/nfs/dbraw/zinc/84/29/62/568842962.db2.gz	XSSGVGGOUZKLAR-QMVSFRDZSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945462	568842989	/nfs/dbraw/zinc/84/29/89/568842989.db2.gz	XSSGVGGOUZKLAR-PEDHHIEDSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945463	568842970	/nfs/dbraw/zinc/84/29/70/568842970.db2.gz	XSSGVGGOUZKLAR-DGTMBMJNSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945464	569482078	/nfs/dbraw/zinc/48/20/78/569482078.db2.gz	XSSGVGGOUZKLAR-NDKCEZKHSA-N	-1	0	443.327	-0.252	50	0		IBAARM
O=C(Cn1nnn(-c2cccs2)c1=O)N1CCC(n2nnc3c2c(=O)[nH][n-]c3=O)CC1	ZINC000040155296	569493886	/nfs/dbraw/zinc/49/38/86/569493886.db2.gz	LPGFUUJXUTUENZ-UHFFFAOYSA-N	-1	0	444.437	-0.700	50	0		IBAARM
NC(=N[N+](=O)[O-])NCCC[C@H](NS(=O)(=O)c1ccc2sc(=O)[nH]c2c1)C(=O)[O-]	ZINC000040545775	556644334	/nfs/dbraw/zinc/64/43/34/556644334.db2.gz	OUGCPHZPXPLHBZ-QMMMGPOBSA-N	-1	0	432.440	-0.593	50	0		IBAARM
NC(=N[N+](=O)[O-])NCCC[C@@H](NS(=O)(=O)c1ccc2sc(=O)[nH]c2c1)C(=O)[O-]	ZINC000040545777	556644403	/nfs/dbraw/zinc/64/44/03/556644403.db2.gz	OUGCPHZPXPLHBZ-MRVPVSSYSA-N	-1	0	432.440	-0.593	50	0		IBAARM
O=C(Cn1nnn(-c2ccc([N-]S(=O)(=O)c3cccnc3)cc2)c1=O)N1CCOCC1	ZINC000077100270	569585368	/nfs/dbraw/zinc/58/53/68/569585368.db2.gz	TVDCWIMTHJEGLZ-UHFFFAOYSA-N	-1	0	445.461	-0.516	50	0		IBAARM
O=C([O-])CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O	ZINC000079016605	557010598	/nfs/dbraw/zinc/01/05/98/557010598.db2.gz	PSTLZOHJZGESFU-UHFFFAOYSA-N	-1	0	433.454	-0.514	50	0		IBAARM
O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	ZINC000079486627	569331161	/nfs/dbraw/zinc/33/11/61/569331161.db2.gz	JOHANPDLFYKSRH-MRXNPFEDSA-N	-1	0	427.523	-0.518	50	0		IBAARM
O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	ZINC000079486631	569331153	/nfs/dbraw/zinc/33/11/53/569331153.db2.gz	JOHANPDLFYKSRH-INIZCTEOSA-N	-1	0	427.523	-0.518	50	0		IBAARM
Cc1nc(S(=O)(=O)NCCC(=O)[N-]S(=O)(=O)N2CCc3ccccc3C2)cn1C	ZINC000089709018	569162052	/nfs/dbraw/zinc/16/20/52/569162052.db2.gz	PWGHCLCHMNYOFB-UHFFFAOYSA-N	-1	0	441.535	-0.184	50	0		IBAARM
Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(C)CC(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000095464491	569370519	/nfs/dbraw/zinc/37/05/19/569370519.db2.gz	CNALOBSHZFNTBH-AAEUAGOBSA-N	-1	0	430.483	-0.260	50	0		IBAARM
Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)N(C)CC(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000095464492	569370524	/nfs/dbraw/zinc/37/05/24/569370524.db2.gz	CNALOBSHZFNTBH-YPMHNXCESA-N	-1	0	430.483	-0.260	50	0		IBAARM
Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(C)CC(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000095464493	569370511	/nfs/dbraw/zinc/37/05/11/569370511.db2.gz	CNALOBSHZFNTBH-WCQYABFASA-N	-1	0	430.483	-0.260	50	0		IBAARM
Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)N(C)CC(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000095464494	569370535	/nfs/dbraw/zinc/37/05/35/569370535.db2.gz	CNALOBSHZFNTBH-DGCLKSJQSA-N	-1	0	430.483	-0.260	50	0		IBAARM
CCOC(=O)c1c([N-]S(=O)(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)nn2cc[nH]c12	ZINC000096013522	569380345	/nfs/dbraw/zinc/38/03/45/569380345.db2.gz	ZPALYMMSBOJKBP-UHFFFAOYSA-N	-1	0	433.406	-0.425	50	0		IBAARM
O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	ZINC000101373758	557280684	/nfs/dbraw/zinc/28/06/84/557280684.db2.gz	PZWKOWDGSZZCJS-MRXNPFEDSA-N	-1	0	427.523	-0.518	50	0		IBAARM
O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	ZINC000101373760	557280770	/nfs/dbraw/zinc/28/07/70/557280770.db2.gz	PZWKOWDGSZZCJS-INIZCTEOSA-N	-1	0	427.523	-0.518	50	0		IBAARM
O=C([C@@H]1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCc2nc3cc[n-]n3c(=O)c2C1	ZINC000102991161	557458655	/nfs/dbraw/zinc/45/86/55/557458655.db2.gz	MSXIJRPBKSNXAJ-CQSZACIVSA-N	-1	0	434.522	-0.040	50	0		IBAARM
O=C([C@H]1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCc2nc3cc[n-]n3c(=O)c2C1	ZINC000102991164	557415760	/nfs/dbraw/zinc/41/57/60/557415760.db2.gz	MSXIJRPBKSNXAJ-AWEZNQCLSA-N	-1	0	434.522	-0.040	50	0		IBAARM
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000222972004	568774563	/nfs/dbraw/zinc/77/45/63/568774563.db2.gz	XSSGVGGOUZKLAR-MRTXSQPYSA-N	-1	0	443.327	-0.252	50	0		IBAARM
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000239433462	569139167	/nfs/dbraw/zinc/13/91/67/569139167.db2.gz	XSSGVGGOUZKLAR-VJTDZRGJSA-N	-1	0	443.327	-0.252	50	0		IBAARM
Cn1cnnc1S(=O)(=O)C1CN(C(=O)CC[N-]S(=O)(=O)c2c(F)cccc2F)C1	ZINC000245015141	569496950	/nfs/dbraw/zinc/49/69/50/569496950.db2.gz	LNTXMYIRUBEVKK-UHFFFAOYSA-N	-1	0	449.461	-0.554	50	0		IBAARM