smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)[C@@H](C(=O)[O-])CC[C@]1(C)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000036056597	520627549	/nfs/dbraw/zinc/62/75/49/520627549.db2.gz	SRVFKTQXNGPLQT-SDISAEOBSA-N	-2	0	408.367	2.883	40	30		HFEBRL
C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)Nc1ccccc1S(=O)(=O)[O-]	ZINC000005260564	557642355	/nfs/dbraw/zinc/64/23/55/557642355.db2.gz	UCJHKGUEOBRSFJ-VAWYXSNFSA-N	-2	0	414.439	2.689	40	30		HFEBRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)c1	ZINC000409360919	560716165	/nfs/dbraw/zinc/71/61/65/560716165.db2.gz	QPYNGWXHLFXJDJ-UHFFFAOYSA-N	-2	0	419.349	2.641	40	30		HFEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1O	ZINC000408739878	557805689	/nfs/dbraw/zinc/80/56/89/557805689.db2.gz	BHDRWYGCUKCUQE-GNZXAGPDSA-N	-2	0	417.830	2.510	40	30		HFEBRL
O=C([O-])c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408741705	557808618	/nfs/dbraw/zinc/80/86/18/557808618.db2.gz	NJCUEFWYVVIEKC-IEEVUCOHSA-N	-2	0	401.831	2.805	40	30		HFEBRL
Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(C(=O)[O-])cc2)c(C#N)c1=O	ZINC000409194875	569386802	/nfs/dbraw/zinc/38/68/02/569386802.db2.gz	DPWDTFCLULUFHC-FLIBITNWSA-N	-2	0	401.378	2.979	40	30		HFEBRL
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Cl	ZINC000408943919	560656642	/nfs/dbraw/zinc/65/66/42/560656642.db2.gz	SSLPIWLNXFAYKI-XNTDXEJSSA-N	-2	0	424.796	2.717	40	30		HFEBRL
Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(=O)[O-])cc3)c(C#N)c2=O)c1	ZINC000409197606	569386839	/nfs/dbraw/zinc/38/68/39/569386839.db2.gz	KCCKJWDVHZIRHQ-YFHOEESVSA-N	-2	0	401.378	2.979	40	30		HFEBRL
O=C([O-])c1cc(N=c2[nH]c3ccccc3s2)n(-c2ccc(S(=O)(=O)[O-])cc2)n1	ZINC000012360440	569400444	/nfs/dbraw/zinc/40/04/44/569400444.db2.gz	WVHHDPGQZGEEGP-CYVLTUHYSA-N	-2	0	416.440	2.924	40	30		HFEBRL
CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000100363410	559134431	/nfs/dbraw/zinc/13/44/31/559134431.db2.gz	SRVFKTQXNGPLQT-ATBXXNSXSA-N	-2	0	408.367	2.883	40	30		HFEBRL
COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000409204551	569386807	/nfs/dbraw/zinc/38/68/07/569386807.db2.gz	IQECRLVSAOLTSS-WCIBSUBMSA-N	-2	0	417.377	2.680	40	30		HFEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1O	ZINC000408739879	557805642	/nfs/dbraw/zinc/80/56/42/557805642.db2.gz	BHDRWYGCUKCUQE-NXSNIQIJSA-N	-2	0	417.830	2.510	40	30		HFEBRL
Cc1ccc(-c2c(C#N)c([S-])n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000102970201	569042258	/nfs/dbraw/zinc/04/22/58/569042258.db2.gz	JVDZJBPDKXEMNZ-UHFFFAOYSA-N	-2	0	422.491	2.788	40	30		HFEBRL
Cc1cccnc1[N-]S(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000000538399	557018413	/nfs/dbraw/zinc/01/84/13/557018413.db2.gz	WJLQPSZXCOYTHS-UHFFFAOYSA-N	-2	0	408.435	2.994	40	30	in-man	HFEBRL
COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(C(=O)[O-])cc2)c(C#N)c1=O	ZINC000409196044	569386818	/nfs/dbraw/zinc/38/68/18/569386818.db2.gz	MRKAOVAGYLPTCX-FLIBITNWSA-N	-2	0	417.377	2.680	40	30		HFEBRL
CS/C(=N/N=C/c1cc([N+](=O)[O-])ccc1[O-])N/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000100930594	559141846	/nfs/dbraw/zinc/14/18/46/559141846.db2.gz	JUMGOCCAMBIVGT-YPOGWSRFSA-N	-2	0	418.391	2.591	40	30		HFEBRL
O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O	ZINC000409042456	560669082	/nfs/dbraw/zinc/66/90/82/560669082.db2.gz	KWVBOAIRIQCGMO-UHFFFAOYSA-N	-2	0	412.398	2.798	40	30		HFEBRL
CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000036056596	520648152	/nfs/dbraw/zinc/64/81/52/520648152.db2.gz	SRVFKTQXNGPLQT-UYYBLYKWSA-N	-2	0	408.367	2.883	40	30		HFEBRL
Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000409195420	569386707	/nfs/dbraw/zinc/38/67/07/569386707.db2.gz	PWPLZHMZXFJMEQ-WDZFZDKYSA-N	-2	0	401.378	2.979	40	30		HFEBRL
O=C([O-])c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408741708	557808677	/nfs/dbraw/zinc/80/86/77/557808677.db2.gz	NJCUEFWYVVIEKC-UMXKZIAQSA-N	-2	0	401.831	2.805	40	30		HFEBRL
O=S(=O)([O-])c1cc(O)c2c(c1)cc(S(=O)(=O)[O-])cc2/N=C/c1ccccc1	ZINC000002163982	568845798	/nfs/dbraw/zinc/84/57/98/568845798.db2.gz	KSROXRXSYWFBSD-VCHYOVAHSA-N	-2	0	407.425	2.789	40	30		HFEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1Cl	ZINC000408740139	557806121	/nfs/dbraw/zinc/80/61/21/557806121.db2.gz	IRUAFIWNQVTCBW-QOJWJBQSSA-N	-2	0	401.831	2.805	40	30		HFEBRL
O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408744418	557811194	/nfs/dbraw/zinc/81/11/94/557811194.db2.gz	ZMRPQUAQZDOSRG-UMXKZIAQSA-N	-2	0	401.831	2.805	40	30		HFEBRL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(C(F)(F)F)[n-]n1-c1ccccc1	ZINC000016488442	526949943	/nfs/dbraw/zinc/94/99/43/526949943.db2.gz	MCACLQOLJYKMSW-BKUYFWCQSA-N	-2	0	412.349	2.666	40	30		HFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000408777345	560639511	/nfs/dbraw/zinc/63/95/11/560639511.db2.gz	XXEXNQXGXSUVMS-LDADJPATSA-N	-2	0	420.421	2.853	40	30		HFEBRL
CCOC(=O)c1[n-]c(=NN=C(C(=O)c2ccccc2)c2nc([O-])cs2)sc1C	ZINC000016683064	571308513	/nfs/dbraw/zinc/30/85/13/571308513.db2.gz	OCKGKUSDQYOOQZ-KGENOOAVSA-N	-2	0	416.484	2.951	40	30		HFEBRL
CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000004701432	557583845	/nfs/dbraw/zinc/58/38/45/557583845.db2.gz	SRVFKTQXNGPLQT-HKXZCDLOSA-N	-2	0	408.367	2.883	40	30		HFEBRL
COC(=O)C1=C([O-])c2cc(Oc3ccc4c(c3)C([O-])=C(C(=O)OC)C4=O)ccc2C1=O	ZINC000016189668	558777111	/nfs/dbraw/zinc/77/71/11/558777111.db2.gz	RBMKZPKHBYRSIE-UHFFFAOYSA-N	-2	0	422.345	2.756	40	30		HFEBRL
CCCCCCCCNC(=O)CSC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000103010576	559154193	/nfs/dbraw/zinc/15/41/93/559154193.db2.gz	HLJSKFSYGVQJHW-UHFFFAOYSA-N	-2	0	406.570	2.733	40	30		HFEBRL
CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)SC2=N)s1	ZINC000107756355	569362850	/nfs/dbraw/zinc/36/28/50/569362850.db2.gz	GBGCOLZVUBBKSE-MGKJZFSOSA-N	-2	0	419.484	2.990	40	30		HFEBRL
O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408744416	557811171	/nfs/dbraw/zinc/81/11/71/557811171.db2.gz	ZMRPQUAQZDOSRG-IEEVUCOHSA-N	-2	0	401.831	2.805	40	30		HFEBRL
N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C\c1ccc(C(=O)[O-])cc1	ZINC000409205490	569386893	/nfs/dbraw/zinc/38/68/93/569386893.db2.gz	NVQQGYMVVOHIQN-KMKOMSMNSA-N	-2	0	405.341	2.810	40	30		HFEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1Cl	ZINC000408740138	557805847	/nfs/dbraw/zinc/80/58/47/557805847.db2.gz	IRUAFIWNQVTCBW-PCQWDSEFSA-N	-2	0	401.831	2.805	40	30		HFEBRL