smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)[O-])c1=O)c1ccccc1	ZINC000073658895	521041972	/nfs/dbraw/zinc/04/19/72/521041972.db2.gz	KUBIPRLYKFREES-UHFFFAOYSA-N	-1	0	441.484	2.182	10	0		IEAERM
CN1CCN(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)CC1	ZINC000002339424	555769854	/nfs/dbraw/zinc/76/98/54/555769854.db2.gz	PNSHCWJJOFMFOZ-XFKLWTPLSA-N	-1	0	435.956	2.241	10	0		IEAERM
COCC(=O)N[C@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000067675194	556557357	/nfs/dbraw/zinc/55/73/57/556557357.db2.gz	NTCBTNCWNRCBGX-QRQLOZEOSA-N	-1	0	442.295	2.141	10	0		IEAERM
O=C([O-])[C@H]1CS(=O)(=O)CC12CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	ZINC000725240879	557132535	/nfs/dbraw/zinc/13/25/35/557132535.db2.gz	JJRDFKRMFRCTIO-LJQANCHMSA-N	-1	0	427.478	2.367	10	0		IEAERM
COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000002954660	562931175	/nfs/dbraw/zinc/93/11/75/562931175.db2.gz	LHNITOAQHCMUBV-PDANQNNMSA-N	-1	0	440.452	2.420	10	0		IEAERM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000031297894	563083227	/nfs/dbraw/zinc/08/32/27/563083227.db2.gz	VZPPEUOYDWPUKO-NHAYFPRASA-N	-1	0	426.494	2.438	10	0	in-man	IEAERM
O=C([O-])[C@]12CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1CS(=O)(=O)C2	ZINC000675059697	569157912	/nfs/dbraw/zinc/15/79/12/569157912.db2.gz	UOHSSPSYONUKQJ-FPTDNZKUSA-N	-1	0	427.478	2.367	10	0		IEAERM
O=C([O-])COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1	ZINC000015671848	291338659	/nfs/dbraw/zinc/33/86/59/291338659.db2.gz	UKUVQNAJAZBJIG-RTBURBONSA-N	-1	0	445.447	2.076	10	0		IEAERM
CC(C)(C)OC(=O)N1CCC(n2c(=O)c3cc(Cl)ccc3n(CC(=O)[O-])c2=O)CC1	ZINC000073659109	518802636	/nfs/dbraw/zinc/80/26/36/518802636.db2.gz	RTRSRRGMXUMBTH-UHFFFAOYSA-N	-1	0	437.880	2.473	10	0		IEAERM
COc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(C(=O)c4ccco4)CC3)n2)cc1	ZINC000073711027	523114230	/nfs/dbraw/zinc/11/42/30/523114230.db2.gz	PVMGLJAVXQQIKY-UHFFFAOYSA-N	-1	0	438.440	2.171	10	0		IEAERM
CCCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000064979033	569078002	/nfs/dbraw/zinc/07/80/02/569078002.db2.gz	UCGIIABOSRDSIQ-UHFFFAOYSA-N	-1	0	439.516	2.070	10	0		IEAERM
CC(C)(C)NC(=O)CN1CCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000064979056	569078060	/nfs/dbraw/zinc/07/80/60/569078060.db2.gz	GJYNFLNITVLVQU-UHFFFAOYSA-N	-1	0	445.545	2.130	10	0		IEAERM
COc1cc2c(=O)n(Cc3cccc(C(F)(F)F)c3)c(=O)n(CC(=O)[O-])c2cc1OC	ZINC000073658782	522987099	/nfs/dbraw/zinc/98/70/99/522987099.db2.gz	BHNHGWJOQFVXLN-UHFFFAOYSA-N	-1	0	438.358	2.332	10	0		IEAERM
COc1ccc(NC(=O)c2cn([N-]C(=O)c3cnccn3)c(=O)c3ccccc23)cc1OC	ZINC000004757286	556009685	/nfs/dbraw/zinc/00/96/85/556009685.db2.gz	ZNEDAUPJKIJPIP-UHFFFAOYSA-N	-1	0	445.435	2.445	10	0		IEAERM
O=C([O-])[C@@H]1CS(=O)(=O)CC12CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	ZINC000725240878	557132506	/nfs/dbraw/zinc/13/25/06/557132506.db2.gz	JJRDFKRMFRCTIO-IBGZPJMESA-N	-1	0	427.478	2.367	10	0		IEAERM
O=C([O-])[C@H]1CO[C@]2(CCS(=O)(=O)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380365	568885623	/nfs/dbraw/zinc/88/56/23/568885623.db2.gz	LLEUQRFLIVHDJN-KNQAVFIVSA-N	-1	0	443.477	2.236	10	0		IEAERM
CN1C(=O)c2cccc3cc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)[O-])cc(c32)C1=O	ZINC000041124771	523737768	/nfs/dbraw/zinc/73/77/68/523737768.db2.gz	SYYFCSBRXISDBE-GOSISDBHSA-N	-1	0	438.461	2.040	10	0		IEAERM
O=C([O-])COc1cc(-c2cccnc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1	ZINC000073709420	527615994	/nfs/dbraw/zinc/61/59/94/527615994.db2.gz	DQQODMMWFFOKRH-UHFFFAOYSA-N	-1	0	449.467	2.053	10	0		IEAERM
O=C([O-])COc1cc(C(F)(F)F)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1	ZINC000073709379	527616018	/nfs/dbraw/zinc/61/60/18/527616018.db2.gz	XDZATYSVUOTKHL-UHFFFAOYSA-N	-1	0	440.378	2.010	10	0		IEAERM
Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)no1	ZINC000000537802	562918102	/nfs/dbraw/zinc/91/81/02/562918102.db2.gz	GZKDXUIWCNCNBJ-UHFFFAOYSA-N	-1	0	434.518	2.276	10	0	world	IEAERM
CC(C)(C)OC(=O)N[C@H](CC(=O)[O-])C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1	ZINC000642881937	569208063	/nfs/dbraw/zinc/20/80/63/569208063.db2.gz	HYXPKCRMIHAYBU-QGZVFWFLSA-N	-1	0	449.504	2.226	10	0		IEAERM
CC/C(=C(/CC)c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccc(O)cc1	ZINC000077291504	569293284	/nfs/dbraw/zinc/29/32/84/569293284.db2.gz	LJMPVHCKUXKZAV-KUTZZYDQSA-N	-1	0	444.480	2.394	10	0	in-vitro	IEAERM
Cc1ccc(NC(=O)CN2C(=O)NC3(CCC(C(=O)[O-])CC3)C2=O)c(Br)c1	ZINC000228994365	525048554	/nfs/dbraw/zinc/04/85/54/525048554.db2.gz	CLMYSFLHAAPWIR-UHFFFAOYSA-N	-1	0	438.278	2.261	10	0		IEAERM
Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)cccc1C(=O)[O-]	ZINC000008671661	562960915	/nfs/dbraw/zinc/96/09/15/562960915.db2.gz	PDHZOOJIRKOOTK-OAHLLOKOSA-N	-1	0	446.510	2.490	10	0		IEAERM
O=C([O-])[C@@H]1CO[C@]2(CCS(=O)(=O)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380368	568885401	/nfs/dbraw/zinc/88/54/01/568885401.db2.gz	LLEUQRFLIVHDJN-UGKGYDQZSA-N	-1	0	443.477	2.236	10	0		IEAERM
O=C([O-])C=CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O	ZINC000035128287	527549035	/nfs/dbraw/zinc/54/90/35/527549035.db2.gz	CSEXFXUVFPQNRI-FJKGEAFKSA-N	-1	0	441.267	2.274	10	0		IEAERM
Cc1ccnc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)c1	ZINC000065318842	556915695	/nfs/dbraw/zinc/91/56/95/556915695.db2.gz	BUQJGWSTZHTLFD-UHFFFAOYSA-N	-1	0	427.486	2.785	10	0		IEAERM
O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1[O-]	ZINC000000603702	562918704	/nfs/dbraw/zinc/91/87/04/562918704.db2.gz	DIDKWCOCQJWMDJ-UHFFFAOYSA-N	-1	0	430.461	2.335	10	0	in-vitro	IEAERM
O=C([O-])C(I)(I)I	ZINC000031297760	556521632	/nfs/dbraw/zinc/52/16/32/556521632.db2.gz	WWHZZMHPRRFPGP-UHFFFAOYSA-N	-1	0	437.740	2.030	10	0	in-vitro	IEAERM
O=C([O-])[C@H]1CO[C@@]2(CCS(=O)(=O)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380358	568885597	/nfs/dbraw/zinc/88/55/97/568885597.db2.gz	LLEUQRFLIVHDJN-DENIHFKCSA-N	-1	0	443.477	2.236	10	0		IEAERM
O=C([O-])CC1(CC(=O)N2CCN3C(=O)N(CCc4cccs4)C(=O)[C@H]3C2)CCCC1	ZINC000005415827	291338637	/nfs/dbraw/zinc/33/86/37/291338637.db2.gz	CAQHUASKNBELRU-MRXNPFEDSA-N	-1	0	433.530	2.191	10	0	biogenic	IEAERM
CN1C(=O)c2cccc3cc(S(=O)(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc(c32)C1=O	ZINC000041124769	523737406	/nfs/dbraw/zinc/73/74/06/523737406.db2.gz	SYYFCSBRXISDBE-SFHVURJKSA-N	-1	0	438.461	2.040	10	0		IEAERM
CC(C)(C)OC(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CC[C@H](O)CC2)cc1	ZINC000103538197	557315976	/nfs/dbraw/zinc/31/59/76/557315976.db2.gz	HAVZKVCXNPLEOM-IYBDPMFKSA-N	-1	0	441.550	2.045	10	0	in-vitro	IEAERM
COC(=O)C1=Nc2[n-]n(-c3ccccc3)c(=O)c2[C@@]1(C(=O)OC)C(C)=C(O)c1ccccc1	ZINC000198720797	557531332	/nfs/dbraw/zinc/53/13/32/557531332.db2.gz	HKERKCFRAGADJE-BSEYFRJRSA-N	-1	0	447.447	2.355	10	0		IEAERM
[NH3+][C@H](CC(=O)c1cccc2c1Nc1c(cc(O)c3[nH]c(C(=O)[O-])cc(=O)c31)O2)C(=O)[O-]	ZINC000013480732	560217253	/nfs/dbraw/zinc/21/72/53/560217253.db2.gz	WSRZQBTZCCBWOL-MRVPVSSYSA-N	-1	0	425.353	2.178	10	0	in-vitro	IEAERM
[NH3+][C@@H](CC(=O)c1cccc2c1Nc1c(cc(O)c3[nH]c(C(=O)[O-])cc(=O)c31)O2)C(=O)[O-]	ZINC000013480731	560217293	/nfs/dbraw/zinc/21/72/93/560217293.db2.gz	WSRZQBTZCCBWOL-QMMMGPOBSA-N	-1	0	425.353	2.178	10	0	in-vitro	IEAERM
O=C([O-])CN1C[C@H](c2cccs2)SC[C@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C1=O	ZINC000001999432	562925447	/nfs/dbraw/zinc/92/54/47/562925447.db2.gz	KZVWEOXAPZXAFB-XYJFISCASA-N	-1	0	448.566	2.493	10	0		IEAERM
CC(C)[C@H](NS(=O)(=O)c1ccc2oc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)[O-]	ZINC000040403881	563101045	/nfs/dbraw/zinc/10/10/45/563101045.db2.gz	MFYWCBCSORYQGC-KRWDZBQOSA-N	-1	0	440.499	2.345	10	0		IEAERM
CC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1	ZINC000642881936	569208060	/nfs/dbraw/zinc/20/80/60/569208060.db2.gz	HYXPKCRMIHAYBU-KRWDZBQOSA-N	-1	0	449.504	2.226	10	0		IEAERM
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000015959843	522994157	/nfs/dbraw/zinc/99/41/57/522994157.db2.gz	VKVVDPPQTRCHHN-MRXNPFEDSA-N	-1	0	442.468	2.360	10	0		IEAERM
COc1cc2c(cc1OC)n(CC(=O)[O-])c(=O)n(Cc1ccc(OC(C)C)cc1)c2=O	ZINC000073658919	523053993	/nfs/dbraw/zinc/05/39/93/523053993.db2.gz	MKBAFCONXAZPKE-UHFFFAOYSA-N	-1	0	428.441	2.101	10	0		IEAERM
Cc1nc[nH]c1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](Cc2ccccc2)C1=O	ZINC000034630977	563086611	/nfs/dbraw/zinc/08/66/11/563086611.db2.gz	COLCNDRDBCLVOC-ICSRJNTNSA-N	-1	0	441.532	2.183	10	0		IEAERM
CC(C)(C)c1cc(OCC(=O)[O-])nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1	ZINC000073709389	519004882	/nfs/dbraw/zinc/00/48/82/519004882.db2.gz	HIQNISHIUCOOGP-UHFFFAOYSA-N	-1	0	428.489	2.288	10	0		IEAERM
CCCOc1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)[O-])c2=O)cc1	ZINC000073658720	520382075	/nfs/dbraw/zinc/38/20/75/520382075.db2.gz	FUGGRNXTFWHETC-UHFFFAOYSA-N	-1	0	428.441	2.102	10	0		IEAERM
COc1cc2c(=O)n(Cc3cccc(Br)c3)c(=O)n(CC(=O)[O-])c2cc1OC	ZINC000073658764	522987651	/nfs/dbraw/zinc/98/76/51/522987651.db2.gz	QSCOWCWVFNUACW-UHFFFAOYSA-N	-1	0	449.257	2.076	10	0		IEAERM
COc1ccccc1CNC(=O)c1cn([N-]C(=O)c2cnccn2)c(=O)c2ccccc12	ZINC000004757297	556009724	/nfs/dbraw/zinc/00/97/24/556009724.db2.gz	NJRVNMUEGSIBJD-UHFFFAOYSA-N	-1	0	429.436	2.114	10	0		IEAERM
O=C([O-])[C@@H]1CO[C@@]2(CCS(=O)(=O)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380366	568885296	/nfs/dbraw/zinc/88/52/96/568885296.db2.gz	LLEUQRFLIVHDJN-SIKLNZKXSA-N	-1	0	443.477	2.236	10	0		IEAERM
C[C@@H]1CCc2c(sc(NC(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)c2C(N)=O)C1	ZINC000003377664	569448656	/nfs/dbraw/zinc/44/86/56/569448656.db2.gz	XTWHSJDRSHTNQR-SNVBAGLBSA-N	-1	0	440.481	2.019	10	0		IEAERM
COc1cc2c(=O)n(Cc3ccc(Br)cc3)c(=O)n(CC(=O)[O-])c2cc1OC	ZINC000073658771	522988391	/nfs/dbraw/zinc/98/83/91/522988391.db2.gz	PTYXIKHJECNPGD-UHFFFAOYSA-N	-1	0	449.257	2.076	10	0		IEAERM
CC(C)OCCCn1c(=O)c2ccccc2nc1SCc1cc(=O)n2nc[n-]c2n1	ZINC000101891551	557305853	/nfs/dbraw/zinc/30/58/53/557305853.db2.gz	IENCMPNHVLPJGX-UHFFFAOYSA-N	-1	0	426.502	2.235	10	0		IEAERM
C[C@H]1CCc2c(sc(NC(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)c2C(N)=O)C1	ZINC000003377661	569448661	/nfs/dbraw/zinc/44/86/61/569448661.db2.gz	XTWHSJDRSHTNQR-JTQLQIEISA-N	-1	0	440.481	2.019	10	0		IEAERM
CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]3CCC(C(=O)[O-])CC3)C2)cc1	ZINC000020462838	291332416	/nfs/dbraw/zinc/33/24/16/291332416.db2.gz	SEQNXKINUCHOTO-PMACEKPBSA-N	-1	0	445.560	2.492	10	0	biogenic	IEAERM
Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)cccc1C(=O)[O-]	ZINC000008680549	562961582	/nfs/dbraw/zinc/96/15/82/562961582.db2.gz	PDHZOOJIRKOOTK-HNNXBMFYSA-N	-1	0	446.510	2.490	10	0		IEAERM
COc1cc2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c(=O)n(CC(=O)[O-])c2cc1OC	ZINC000073658783	522988421	/nfs/dbraw/zinc/98/84/21/522988421.db2.gz	KOKNXUQTGDVWCQ-UHFFFAOYSA-N	-1	0	438.358	2.332	10	0		IEAERM
COc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(C(=O)c4ccco4)CC3)n2)c1	ZINC000073711026	525708094	/nfs/dbraw/zinc/70/80/94/525708094.db2.gz	OSSKESTUVCQJRQ-UHFFFAOYSA-N	-1	0	438.440	2.171	10	0		IEAERM
O=C([O-])COc1cc(-c2ccncc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1	ZINC000073709428	527616434	/nfs/dbraw/zinc/61/64/34/527616434.db2.gz	OPCAYTAHHMTGOO-UHFFFAOYSA-N	-1	0	449.467	2.053	10	0		IEAERM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000004213247	562942689	/nfs/dbraw/zinc/94/26/89/562942689.db2.gz	VZPPEUOYDWPUKO-PDOICOKGSA-N	-1	0	426.494	2.438	10	0	in-man	IEAERM
O=S(=O)([N-]S(=O)(=O)NCCCCc1ccccc1)NCCCCc1ccccc1	ZINC000028014385	563049859	/nfs/dbraw/zinc/04/98/59/563049859.db2.gz	DIWXYEBDTMOORC-UHFFFAOYSA-N	-1	0	439.603	2.291	10	0		IEAERM