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@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C(C)C)s1	ZINC000020573075	555824993	/nfs/dbraw/zinc/82/49/93/555824993.db2.gz	MNHJHJFTZIEBEE-OAHLLOKOSA-N	-1	0	470.580	3.801	10	30		JHEERM
C=CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[n-]2)cc1OC	ZINC000034767492	569658757	/nfs/dbraw/zinc/65/87/57/569658757.db2.gz	ZCQUTELVLPBFDP-UHFFFAOYSA-N	-1	0	478.549	3.508	10	30		JHEERM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O	ZINC000033296724	518839680	/nfs/dbraw/zinc/83/96/80/518839680.db2.gz	ODDROVCFKKSTJG-GZTJUZNOSA-N	-1	0	459.271	3.815	10	30		JHEERM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(OC)c(O)c2)cc1	ZINC000009613282	524689322	/nfs/dbraw/zinc/68/93/22/524689322.db2.gz	WPRHBTCCTCZKQK-LPYMAVHISA-N	-1	0	472.479	3.564	10	30		JHEERM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)nc1-c1ccccc1	ZINC000020530148	555796565	/nfs/dbraw/zinc/79/65/65/555796565.db2.gz	AEHXZTIQJUKLQD-UHFFFAOYSA-N	-1	0	464.488	3.970	10	30		JHEERM
CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000020573048	555824959	/nfs/dbraw/zinc/82/49/59/555824959.db2.gz	AMTJNTDHRUIARZ-GOSISDBHSA-N	-1	0	465.491	3.735	10	30		JHEERM
CC1(C)C[C@H](CN2C=C(c3ccccc3)C(=O)[C@]2(O)c2ccccc2C(=O)[O-])C(C)(C)N1O	ZINC000039934108	520544668	/nfs/dbraw/zinc/54/46/68/520544668.db2.gz	DKXXAXJHECSNIA-WXTAPIANSA-N	-1	0	450.535	3.724	10	30		JHEERM
COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2[N+](=O)[O-])cc1O	ZINC000009613171	523446844	/nfs/dbraw/zinc/44/68/44/523446844.db2.gz	FPQTVYFPWALFIC-LPYMAVHISA-N	-1	0	472.479	3.564	10	30		JHEERM
O=[N+]([O-])c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)o1	ZINC000009097065	527346422	/nfs/dbraw/zinc/34/64/22/527346422.db2.gz	RXJQSFSEQOFAMN-VXLYETTFSA-N	-1	0	465.831	3.996	10	30		JHEERM
O=C([O-])c1nc(Cl)c(Cl)c([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1Cl	ZINC000009631063	562956673	/nfs/dbraw/zinc/95/66/73/562956673.db2.gz	QNKZPOLPDDXPKO-ODCIPOBUSA-N	-1	0	474.688	3.931	10	30		JHEERM
COc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(C(=O)[O-])cc3)c([N+](=O)[O-])c2)cc1	ZINC000009613486	524693106	/nfs/dbraw/zinc/69/31/06/524693106.db2.gz	KAAUKCKMXOPQKY-LPYMAVHISA-N	-1	0	470.463	3.548	10	30		JHEERM
CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1O	ZINC000009097029	520642713	/nfs/dbraw/zinc/64/27/13/520642713.db2.gz	VSKIHQUOTKYIGA-OEAKJJBVSA-N	-1	0	486.506	3.955	10	30		JHEERM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(N(C)C)cc1	ZINC000009335533	524642187	/nfs/dbraw/zinc/64/21/87/524642187.db2.gz	PVRNVVSMBTUKFE-HZHRSRAPSA-N	-1	0	469.523	3.916	10	30		JHEERM
CCc1c2c(ccc1N(C=O)c1ccccn1)N(C)[C@@H](CNc1ccc(C#N)cc1)N2[C@@H](C)C(=O)[O-]	ZINC000064033814	569616194	/nfs/dbraw/zinc/61/61/94/569616194.db2.gz	KCCHHGCNROXUTA-AVRWGWEMSA-N	-1	0	484.560	3.978	10	30		JHEERM
COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2OC)ccc1O	ZINC000009139580	521992841	/nfs/dbraw/zinc/99/28/41/521992841.db2.gz	RFIOZPKIGNFCMO-LPYMAVHISA-N	-1	0	472.479	3.564	10	30		JHEERM
COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1OCC#N	ZINC000016694268	521945342	/nfs/dbraw/zinc/94/53/42/521945342.db2.gz	OKDBOURCRXHODZ-LZYBPNLTSA-N	-1	0	470.279	3.864	10	30		JHEERM
CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000020573051	555824967	/nfs/dbraw/zinc/82/49/67/555824967.db2.gz	AMTJNTDHRUIARZ-SFHVURJKSA-N	-1	0	465.491	3.735	10	30		JHEERM
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(C(=O)[O-])cc2)c2ccccc2C1=O	ZINC000015880064	522284801	/nfs/dbraw/zinc/28/48/01/522284801.db2.gz	AEAJAFKVDVPSKY-SZXQPVLSSA-N	-1	0	490.493	3.542	10	30		JHEERM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102717315	130263742	/nfs/dbraw/zinc/26/37/42/130263742.db2.gz	UGWMCTOJUIOWSA-SADKCHQCSA-N	-1	0	462.458	3.795	10	30		JHEERM
Cc1ccc(S(=O)(=O)[N-]C(=O)NC(=O)N(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000027496150	525482301	/nfs/dbraw/zinc/48/23/01/525482301.db2.gz	GCWXFKCZUCAFCO-UHFFFAOYSA-N	-1	0	493.607	3.639	10	30		JHEERM
CCCCNC(=O)N=S(=O)([O-])c1cc(Cl)ccc1C(=O)N[C@@H](C)c1ccccc1OC	ZINC000048533944	569846265	/nfs/dbraw/zinc/84/62/65/569846265.db2.gz	CIYZAKDUSMMKEM-AWEZNQCLSA-N	-1	0	467.975	3.832	10	30		JHEERM
O=C(Nc1nc2ccccc2s1)C([O-])=C(c1cnc2ccc(C(=O)c3ccccc3)cc2n1)[N+](=O)[O-]	ZINC000105139362	569852739	/nfs/dbraw/zinc/85/27/39/569852739.db2.gz	WADRHZLJLIHZMO-NRFANRHFSA-N	-1	0	497.492	3.996	10	30		JHEERM
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3ccc4c(c3)CCC4)c2C(=O)OC)C1	ZINC000011785326	518695151	/nfs/dbraw/zinc/69/51/51/518695151.db2.gz	XAJFTOJGZVJUTM-UHFFFAOYSA-N	-1	0	474.604	3.675	10	30		JHEERM
CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1	ZINC000009613557	521311801	/nfs/dbraw/zinc/31/18/01/521311801.db2.gz	CMGCPUHVHHMLDM-HYARGMPZSA-N	-1	0	454.512	3.633	10	30		JHEERM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc1-c1ccco1	ZINC000020479711	526529727	/nfs/dbraw/zinc/52/97/27/526529727.db2.gz	PIRFARQGJZZLTP-UHFFFAOYSA-N	-1	0	454.449	3.563	10	30		JHEERM
N#Cc1c2ccc([O-])c(I)c2oc2c(I)c(=O)ccc1-2	ZINC000096327736	130071530	/nfs/dbraw/zinc/07/15/30/130071530.db2.gz	UUFCQMLPOQDACR-UHFFFAOYSA-N	-1	0	489.006	3.684	10	30		JHEERM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]([C@]1(C)OC(=O)C(C)=C1[O-])[C@H]2C(=O)C=CC=CC	ZINC000100588413	569765268	/nfs/dbraw/zinc/76/52/68/569765268.db2.gz	POOKHYNGUAZJAE-JLVHVHJNSA-N	-1	0	496.556	3.551	10	30		JHEERM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102717311	130263756	/nfs/dbraw/zinc/26/37/56/130263756.db2.gz	UGWMCTOJUIOWSA-AGGMBTAESA-N	-1	0	462.458	3.795	10	30		JHEERM
CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C(C)C)s1	ZINC000020573076	555824937	/nfs/dbraw/zinc/82/49/37/555824937.db2.gz	MNHJHJFTZIEBEE-HNNXBMFYSA-N	-1	0	470.580	3.801	10	30		JHEERM
CCCCNC(=O)N=S(=O)([O-])c1cc(Cl)ccc1C(=O)N[C@H](C)c1ccccc1OC	ZINC000048533946	569846273	/nfs/dbraw/zinc/84/62/73/569846273.db2.gz	CIYZAKDUSMMKEM-CQSZACIVSA-N	-1	0	467.975	3.832	10	30		JHEERM
O=C([O-])c1ccc(S(=O)(=O)N=C2CC(=Nc3ccccc3F)C(=O)c3ccccc32)cc1	ZINC000001926319	194155656	/nfs/dbraw/zinc/15/56/56/194155656.db2.gz	LWAKZCIYRXJCJV-LHLOQNFPSA-N	-1	0	450.447	3.894	10	30		JHEERM
CCc1c2c(ccc1N(C=O)c1ccccn1)N(C)[C@H](CNc1ccc(C#N)cc1)N2[C@@H](C)C(=O)[O-]	ZINC000064033816	569616206	/nfs/dbraw/zinc/61/62/06/569616206.db2.gz	KCCHHGCNROXUTA-BVZFJXPGSA-N	-1	0	484.560	3.978	10	30		JHEERM
O=C(Nc1nc2ccccc2s1)C([O-])=C(c1cnc2ccc(C(=O)c3ccccc3)cc2n1)[N+](=O)[O-]	ZINC000105139370	569852747	/nfs/dbraw/zinc/85/27/47/569852747.db2.gz	WADRHZLJLIHZMO-OAQYLSRUSA-N	-1	0	497.492	3.996	10	30		JHEERM
Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccccc3OCC(=O)[O-])c([N+](=O)[O-])c2)c(C)c1	ZINC000009138891	525301392	/nfs/dbraw/zinc/30/13/92/525301392.db2.gz	KTRPQRRUSCXPIR-ZMOGYAJESA-N	-1	0	498.517	3.922	10	30		JHEERM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@]1(C)OC(=O)C(C)=C1[O-])[C@H]2C(=O)C=CC=CC	ZINC000100588410	569765296	/nfs/dbraw/zinc/76/52/96/569765296.db2.gz	POOKHYNGUAZJAE-GWWYSJQKSA-N	-1	0	496.556	3.551	10	30		JHEERM