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)(O)/C=C/C[C@@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c([O-])c2[C@@H]1O	ZINC000040936156	563112769	/nfs/dbraw/zinc/11/27/69/563112769.db2.gz	SWONFSQDRVSFHS-SYVKIKAQSA-N	-1	1	440.492	3.257	1	30		IGEFMM
CC(C)(O)/C=C/C[C@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c([O-])c2[C@@H]1O	ZINC000040936154	563112756	/nfs/dbraw/zinc/11/27/56/563112756.db2.gz	SWONFSQDRVSFHS-NTORLECNSA-N	-1	1	440.492	3.257	1	30		IGEFMM
COCc1sc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)cc1C	ZINC000045336011	563131416	/nfs/dbraw/zinc/13/14/16/563131416.db2.gz	TXHZITANBAJZEM-UHFFFAOYSA-N	-1	1	426.339	3.137	1	30		IGEFMM
COCc1sc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)cc1C	ZINC000045336011	563131417	/nfs/dbraw/zinc/13/14/17/563131417.db2.gz	TXHZITANBAJZEM-UHFFFAOYSA-N	-1	1	426.339	3.137	1	30		IGEFMM
COCCc1sc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)cc1C	ZINC000045336014	563131404	/nfs/dbraw/zinc/13/14/04/563131404.db2.gz	GYLXXAGXBDRUHI-UHFFFAOYSA-N	-1	1	440.366	3.179	1	30		IGEFMM
COCCc1sc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)cc1C	ZINC000045336014	563131405	/nfs/dbraw/zinc/13/14/05/563131405.db2.gz	GYLXXAGXBDRUHI-UHFFFAOYSA-N	-1	1	440.366	3.179	1	30		IGEFMM
CSc1cccc(C2(C#N)CCN(Cc3cc(C(=O)[O-])c(=O)n4ccccc34)CC2)n1	ZINC000059262676	563146402	/nfs/dbraw/zinc/14/64/02/563146402.db2.gz	ATHWUXHOZYMYQD-UHFFFAOYSA-N	-1	1	434.521	3.172	1	30		IGEFMM
C=C(C)[C@H](O)CC[C@@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c([O-])c2[C@@H]1O	ZINC000040936732	563112877	/nfs/dbraw/zinc/11/28/77/563112877.db2.gz	QVZYQQARMOXBPW-KSEPBWSISA-N	-1	1	440.492	3.257	1	30		IGEFMM
COc1cccc2c(S(=O)(=O)N=C([O-])Nc3ncc(Br)s3)cn(C)c21	ZINC000045336346	563131503	/nfs/dbraw/zinc/13/15/03/563131503.db2.gz	UYENKFIAVMJNOD-UHFFFAOYSA-N	-1	1	445.320	3.121	1	30		IGEFMM
COc1cccc2c(S(=O)(=O)[N-]C(=O)Nc3ncc(Br)s3)cn(C)c21	ZINC000045336346	563131504	/nfs/dbraw/zinc/13/15/04/563131504.db2.gz	UYENKFIAVMJNOD-UHFFFAOYSA-N	-1	1	445.320	3.121	1	30		IGEFMM
O=C(Cc1ccccc1)OC1CCN(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000013553920	562992936	/nfs/dbraw/zinc/99/29/36/562992936.db2.gz	YEUJUBHGRMJCBP-UHFFFAOYSA-N	-1	1	436.917	3.193	1	30		IGEFMM
O=C(Cc1ccccc1)OC1CCN(C([O-])=NS(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000013553920	562992937	/nfs/dbraw/zinc/99/29/37/562992937.db2.gz	YEUJUBHGRMJCBP-UHFFFAOYSA-N	-1	1	436.917	3.193	1	30		IGEFMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(Cc2ccc(C#N)cc2)C3=O)cc1	ZINC000095603297	563193364	/nfs/dbraw/zinc/19/33/64/563193364.db2.gz	MAGJATWSBCVFNI-UHFFFAOYSA-N	-1	1	431.473	3.464	1	30		IGEFMM
CCC1(CNCCC#N)CN(c2c(C)c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000028703418	563061729	/nfs/dbraw/zinc/06/17/29/563061729.db2.gz	GVHBIBLUVINWIV-UHFFFAOYSA-N	-1	1	426.492	3.202	1	30		IGEFMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1	ZINC000043071304	563118076	/nfs/dbraw/zinc/11/80/76/563118076.db2.gz	RAPFRRXEQMIIMR-UHFFFAOYSA-N	-1	1	440.525	3.200	1	30		IGEFMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1	ZINC000043071304	563118077	/nfs/dbraw/zinc/11/80/77/563118077.db2.gz	RAPFRRXEQMIIMR-UHFFFAOYSA-N	-1	1	440.525	3.200	1	30		IGEFMM
Cc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1	ZINC000073279260	563171758	/nfs/dbraw/zinc/17/17/58/563171758.db2.gz	UARHKXKQKNJUPX-UHFFFAOYSA-N	-1	1	425.898	3.138	1	30		IGEFMM
Cc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1	ZINC000073279260	563171759	/nfs/dbraw/zinc/17/17/59/563171759.db2.gz	UARHKXKQKNJUPX-UHFFFAOYSA-N	-1	1	425.898	3.138	1	30		IGEFMM
CCCc1c(OCc2ccc(C(=O)Nc3nnn[n-]3)cc2OC)ccc(C(C)=O)c1O	ZINC000027900209	563048355	/nfs/dbraw/zinc/04/83/55/563048355.db2.gz	FDCPCYZJMGQKSY-UHFFFAOYSA-N	-1	1	425.445	3.284	1	30		IGEFMM
CCCc1c(OCc2ccc(C(=O)Nc3nn[n-]n3)cc2OC)ccc(C(C)=O)c1O	ZINC000027900209	563048356	/nfs/dbraw/zinc/04/83/56/563048356.db2.gz	FDCPCYZJMGQKSY-UHFFFAOYSA-N	-1	1	425.445	3.284	1	30		IGEFMM
C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c([O-])c2[C@@H]1O	ZINC000040936728	563112815	/nfs/dbraw/zinc/11/28/15/563112815.db2.gz	QVZYQQARMOXBPW-UVCXNMDTSA-N	-1	1	440.492	3.257	1	30		IGEFMM
O=C1C=C(Nc2ccc(I)cc2)C(=O)c2nc(-c3ccccn3)[n-]c21	ZINC000003588222	562936616	/nfs/dbraw/zinc/93/66/16/562936616.db2.gz	LLASGVDFXCKODS-UHFFFAOYSA-N	-1	1	442.216	3.451	1	30		IGEFMM
CCn1cc(-c2n[n-]c(=S)n2N=Cc2ccc(N(C)C)cc2)c(=O)c2ccc(C)nc21	ZINC000072178781	563166353	/nfs/dbraw/zinc/16/63/53/563166353.db2.gz	OYHJDVVXVMSHSM-FSJBWODESA-N	-1	1	433.541	3.220	1	30		IGEFMM
C=C(C)[C@@H](O)CC[C@@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c([O-])c2[C@@H]1O	ZINC000040936733	563112848	/nfs/dbraw/zinc/11/28/48/563112848.db2.gz	QVZYQQARMOXBPW-FGVPRTJHSA-N	-1	1	440.492	3.257	1	30		IGEFMM
C=C(C)[C@@H](O)CC[C@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c([O-])c2[C@@H]1O	ZINC000040936730	563112871	/nfs/dbraw/zinc/11/28/71/563112871.db2.gz	QVZYQQARMOXBPW-YXKFNANPSA-N	-1	1	440.492	3.257	1	30		IGEFMM
CC1(C)CC=C(c2cc(C3CN=C(NC#N)NC3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1	ZINC000053293441	563141735	/nfs/dbraw/zinc/14/17/35/563141735.db2.gz	NHJHHPBWTWRHSF-UHFFFAOYSA-N	-1	1	442.527	3.241	1	30		IGEFMM
Cc1cc(S(=O)(=O)N=C([O-])Nc2nc(C)c(C(F)(F)F)s2)sc1CCO	ZINC000045336087	563131484	/nfs/dbraw/zinc/13/14/84/563131484.db2.gz	ZKVIJKYNMDZJOU-UHFFFAOYSA-N	-1	1	429.467	3.090	1	30		IGEFMM
Cc1cc(S(=O)(=O)[N-]C(=O)Nc2nc(C)c(C(F)(F)F)s2)sc1CCO	ZINC000045336087	563131486	/nfs/dbraw/zinc/13/14/86/563131486.db2.gz	ZKVIJKYNMDZJOU-UHFFFAOYSA-N	-1	1	429.467	3.090	1	30		IGEFMM
Cc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)c3ccccc3)ccc2Cl)n1	ZINC000073292155	563171849	/nfs/dbraw/zinc/17/18/49/563171849.db2.gz	RAWIORSHZVQATC-UHFFFAOYSA-N	-1	1	445.888	3.406	1	30		IGEFMM
Cc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3)ccc2Cl)n1	ZINC000073292155	563171850	/nfs/dbraw/zinc/17/18/50/563171850.db2.gz	RAWIORSHZVQATC-UHFFFAOYSA-N	-1	1	445.888	3.406	1	30		IGEFMM
O=C1c2nc[n-]c2C(=O)C(Br)=C1Nc1cccc(I)c1	ZINC000027109060	563039986	/nfs/dbraw/zinc/03/99/86/563039986.db2.gz	WSFSYZDRUDVEBJ-UHFFFAOYSA-N	-1	1	444.026	3.112	1	30		IGEFMM
CO[C@]12C=C3C(=O)c4c(O)cc([O-])cc4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O	ZINC000013404652	291357190	/nfs/dbraw/zinc/35/71/90/291357190.db2.gz	YGFWGHCZTBTUEE-BMZZKGLRSA-N	-1	1	426.465	3.230	1	30	biogenic,in-vitro	IGEFMM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCCC1)CC(C)(C)CC2	ZINC000028565400	563057958	/nfs/dbraw/zinc/05/79/58/563057958.db2.gz	QKCHSOZJMGUIFH-UHFFFAOYSA-N	-1	1	429.564	3.106	1	30		IGEFMM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCCCC1)CC(C)(C)CC2	ZINC000028565543	563058071	/nfs/dbraw/zinc/05/80/71/563058071.db2.gz	WFPZCINJLCGRPA-UHFFFAOYSA-N	-1	1	443.591	3.496	1	30		IGEFMM
CCCNC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1	ZINC000043018196	563117009	/nfs/dbraw/zinc/11/70/09/563117009.db2.gz	FVDUTEQWHZKCNM-UHFFFAOYSA-N	-1	1	446.916	3.155	1	30		IGEFMM
CCCNC([O-])=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1	ZINC000043018196	563117010	/nfs/dbraw/zinc/11/70/10/563117010.db2.gz	FVDUTEQWHZKCNM-UHFFFAOYSA-N	-1	1	446.916	3.155	1	30		IGEFMM
N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)[n-]c1=NNC(N)=S	ZINC000049803191	563140025	/nfs/dbraw/zinc/14/00/25/563140025.db2.gz	KFQZMRDOENTTGC-UHFFFAOYSA-N	-1	1	432.538	3.344	1	30		IGEFMM
N#Cc1c(-c2ccccc2)[n-]c(SCc2nc3ccccc3[nH]2)nc1=NNC(N)=S	ZINC000049803191	563140027	/nfs/dbraw/zinc/14/00/27/563140027.db2.gz	KFQZMRDOENTTGC-UHFFFAOYSA-N	-1	1	432.538	3.344	1	30		IGEFMM