smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCNC(=O)CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S	ZINC000005234150	204120106	/nfs/dbraw/zinc/12/01/06/204120106.db2.gz	GAYPQPYZQBFDNW-UQAUATQKSA-N	-1	0	390.486	2.425	10	10		GECERM
COc1ccc(NNC=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1	ZINC000007079395	204232538	/nfs/dbraw/zinc/23/25/38/204232538.db2.gz	SBMRCXHMWMVWPF-BOPFTXTBSA-N	-1	0	380.404	2.395	10	10		GECERM
O=C([O-])[C@H]1CCCCN1C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S	ZINC000033588219	570380829	/nfs/dbraw/zinc/38/08/29/570380829.db2.gz	CSRRRALIRCYWSF-PCRWRXJSSA-N	-1	0	390.486	2.354	10	10		GECERM
O=C1[N-]N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1	ZINC000004839141	204080631	/nfs/dbraw/zinc/08/06/31/204080631.db2.gz	HKZTXBYJDGFFGR-XFFZJAGNSA-N	-1	0	378.138	2.412	10	10		GECERM
O=C([O-])C1CCN(C(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1	ZINC000008514267	206223661	/nfs/dbraw/zinc/22/36/61/206223661.db2.gz	JVIPPGHMSCPMSL-JLHYYAGUSA-N	-1	0	394.474	2.194	10	10		GECERM
C[C@@H]1C[C@H](c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006488585	560205864	/nfs/dbraw/zinc/20/58/64/560205864.db2.gz	YDCRQLJCXBNURP-LDYMZIIASA-N	-1	0	383.356	2.480	10	10	in-vitro	GECERM
O=C([O-])CNc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3	ZINC000004687093	204064773	/nfs/dbraw/zinc/06/47/73/204064773.db2.gz	LLNMJCJPKDIWRU-UHFFFAOYSA-N	-1	0	379.372	2.372	10	10		GECERM
Cc1ccc(OCCNC=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1	ZINC000101624197	205624824	/nfs/dbraw/zinc/62/48/24/205624824.db2.gz	YQXQKXZKDGCRSF-AQTBWJFISA-N	-1	0	379.416	2.126	10	10		GECERM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)o3)C2=O)cc1	ZINC000006167816	204169057	/nfs/dbraw/zinc/16/90/57/204169057.db2.gz	JBYCNZQIYIBATE-VBKFSLOCSA-N	-1	0	381.388	2.091	10	10		GECERM
Nc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c43)C2=O)cc1	ZINC000072317236	205324418	/nfs/dbraw/zinc/32/44/18/205324418.db2.gz	DTGCLOCEXRIHBE-UHFFFAOYSA-N	-1	0	382.397	2.465	10	10	in-vitro	GECERM
O=C([O-])CCn1c2ccsc2c(=O)n(Cc2ccc(N3CCCC3)cc2)c1=O	ZINC000073661370	527602557	/nfs/dbraw/zinc/60/25/57/527602557.db2.gz	PNIHSFWBEYSOPV-UHFFFAOYSA-N	-1	0	399.472	2.348	10	10		GECERM
CCc1c(C)sc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1C(N)=O	ZINC000027917590	206018775	/nfs/dbraw/zinc/01/87/75/206018775.db2.gz	UTHOJPROFCRVER-UHFFFAOYSA-N	-1	0	381.479	2.477	10	10		GECERM
C[C@@H]1C[C@@H](c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006488627	560205838	/nfs/dbraw/zinc/20/58/38/560205838.db2.gz	YDCRQLJCXBNURP-KCJUWKMLSA-N	-1	0	383.356	2.480	10	10	in-vitro	GECERM
O=C([O-])c1ccccc1/C=C1/SC(=S)N(CCCN2CCOCC2)C1=O	ZINC000016905828	207079785	/nfs/dbraw/zinc/07/97/85/207079785.db2.gz	RXTJWSPFAUYRPT-NTCAYCPXSA-N	-1	0	392.502	2.308	10	10		GECERM
[O-]c1c(Cl)cc(Cl)cc1CN1CCN(c2ccc3nncn3n2)CC1	ZINC000120489552	643611505	/nfs/dbraw/zinc/61/15/05/643611505.db2.gz	FLKHAPFVGBKRNX-UHFFFAOYSA-N	-1	0	379.251	2.459	10	10		GECERM
COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1	ZINC000001197338	206366026	/nfs/dbraw/zinc/36/60/26/206366026.db2.gz	OCNZJRDFTZAXJQ-PDGQHHTCSA-N	-1	0	379.416	2.423	10	10		GECERM
CCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)nc1OCC(=O)[O-]	ZINC000073710294	207551836	/nfs/dbraw/zinc/55/18/36/207551836.db2.gz	LYNIBFWXWBXWTF-UHFFFAOYSA-N	-1	0	386.452	2.146	10	10		GECERM
C[C@H]1C[C@H](c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006495245	206294279	/nfs/dbraw/zinc/29/42/79/206294279.db2.gz	YDCRQLJCXBNURP-GZMMTYOYSA-N	-1	0	383.356	2.480	10	10	in-vitro	GECERM
CCC[C@H](NC(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)[O-]	ZINC000007262893	208689549	/nfs/dbraw/zinc/68/95/49/208689549.db2.gz	PFXIIGIUEHKVLN-OQZOHAQUSA-N	-1	0	378.475	2.257	10	10		GECERM
COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000103603700	536818353	/nfs/dbraw/zinc/81/83/53/536818353.db2.gz	MFCHIHFUTQAPDU-KAMYIIQDSA-N	-1	0	381.413	2.217	10	10		GECERM
COc1cccc(OC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1	ZINC000041078206	212042304	/nfs/dbraw/zinc/04/23/04/212042304.db2.gz	UPVXNGDMVQLBOI-UHFFFAOYSA-N	-1	0	398.400	2.384	10	10		GECERM
Cc1ccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)o3)C(=O)[N-]C2=S)cc1	ZINC000004472800	570376556	/nfs/dbraw/zinc/37/65/56/570376556.db2.gz	QHZQCENWLDOONJ-VBKFSLOCSA-N	-1	0	397.456	2.256	10	10		GECERM
CN1C(=O)C(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)NC1=S	ZINC000096477267	643090116	/nfs/dbraw/zinc/09/01/16/643090116.db2.gz	PQHUFNCZURVCSI-YWEYNIOJSA-N	-1	0	399.222	2.009	10	10		GECERM
O=C([O-])c1ccc(/C=C2/SC(=S)N(CCCN3CCOCC3)C2=O)cc1	ZINC000016906005	210198734	/nfs/dbraw/zinc/19/87/34/210198734.db2.gz	LOIWUDSYYBUCGZ-NTCAYCPXSA-N	-1	0	392.502	2.308	10	10		GECERM
COc1cc(/C=C2\C(=O)N(CCC(=O)[O-])N=C2C)cc(Br)c1O	ZINC000013914644	210096570	/nfs/dbraw/zinc/09/65/70/210096570.db2.gz	JVAMMWBLQLNIGD-YHYXMXQVSA-N	-1	0	383.198	2.240	10	10		GECERM
O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1	ZINC000001153592	209307683	/nfs/dbraw/zinc/30/76/83/209307683.db2.gz	GUECJCAIFGYAEH-JXAWBTAJSA-N	-1	0	383.448	2.318	10	10		GECERM
C[C@H]1C[C@@H](c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006495266	209233323	/nfs/dbraw/zinc/23/33/23/209233323.db2.gz	YDCRQLJCXBNURP-KWQFWETISA-N	-1	0	383.356	2.480	10	10	in-vitro	GECERM
CN(C)c1ccc(Cn2c(=O)c3cc(Cl)ccc3n(CC(=O)[O-])c2=O)cc1	ZINC000073659115	522217806	/nfs/dbraw/zinc/21/78/06/522217806.db2.gz	MGQGLXOUSJOKCA-UHFFFAOYSA-N	-1	0	387.823	2.016	10	10		GECERM
O=C1N=C([N-]S(=O)(=O)Cc2ccccc2)S/C1=C1\C(=O)Nc2ccccc21	ZINC000013123295	221261411	/nfs/dbraw/zinc/26/14/11/221261411.db2.gz	SAGUUULXVVCYMQ-PFONDFGASA-N	-1	0	399.453	2.099	10	10		GECERM
COc1ccc(N2CCN(c3nc4c(c(OCC(=O)[O-])n3)CCCC4)CC2)cc1	ZINC000073710273	222270851	/nfs/dbraw/zinc/27/08/51/222270851.db2.gz	MFNCVNILMZHLSV-UHFFFAOYSA-N	-1	0	398.463	2.154	10	10		GECERM
COc1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(C(C)C)n3)CC2)cc1	ZINC000073710260	222271059	/nfs/dbraw/zinc/27/10/59/222271059.db2.gz	MRKABCGVHUZKOW-UHFFFAOYSA-N	-1	0	386.452	2.399	10	10		GECERM
COc1c([O-])c2c(O)c(OC)c(-c3ccc(O)c(O)c3)oc-2c(OC)c1=O	ZINC000005998590	212147625	/nfs/dbraw/zinc/14/76/25/212147625.db2.gz	AOOSHVWNBJZOEH-UHFFFAOYSA-N	-1	0	376.317	2.308	10	10		GECERM
CC(=O)[C@H](N=Nc1ccccc1C(=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000256013666	212139510	/nfs/dbraw/zinc/13/95/10/212139510.db2.gz	YMFWVWDPPIWORA-HNNXBMFYSA-N	-1	0	381.348	2.234	10	10		GECERM
CC(=O)[C@@H](N=Nc1ccccc1C(=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000256013667	212139609	/nfs/dbraw/zinc/13/96/09/212139609.db2.gz	YMFWVWDPPIWORA-OAHLLOKOSA-N	-1	0	381.348	2.234	10	10		GECERM
CCc1nc(N2CCN(c3ccc(OC)cc3)CC2)nc(OCC(=O)[O-])c1C	ZINC000073710298	522387336	/nfs/dbraw/zinc/38/73/36/522387336.db2.gz	ZATGBXGNPOHZRR-UHFFFAOYSA-N	-1	0	386.452	2.146	10	10		GECERM
CCCc1cc(OCC(=O)[O-])nc(N2CCN(c3ccc(OC)cc3)CC2)n1	ZINC000073710254	521384475	/nfs/dbraw/zinc/38/44/75/521384475.db2.gz	MPWHPZYLKUXGKH-UHFFFAOYSA-N	-1	0	386.452	2.228	10	10		GECERM
COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O	ZINC000103718178	536819187	/nfs/dbraw/zinc/81/91/87/536819187.db2.gz	APLPHXORBVIISP-KAMYIIQDSA-N	-1	0	379.372	2.360	10	10		GECERM
O=C([O-])[C@@H]1CCCCN1C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S	ZINC000033588218	212111198	/nfs/dbraw/zinc/11/11/98/212111198.db2.gz	CSRRRALIRCYWSF-LFGHMXSPSA-N	-1	0	390.486	2.354	10	10		GECERM