smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N-]c2nc(C(=O)N3CCCO3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294006	559126924	/nfs/dbraw/zinc/12/69/24/559126924.db2.gz	MTQXCFXXHLARQU-AWEZNQCLSA-N	-1	3	413.507	2.466	40	30		HEEBHM
N#Cc1ccccc1[N-]C(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000017088858	569274108	/nfs/dbraw/zinc/27/41/08/569274108.db2.gz	HASYTIXAYOTNRQ-UHFFFAOYSA-N	-1	3	411.443	2.430	40	30		HEEBHM
O=C1Nc2ccccc2C1=N[N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	ZINC000059489821	568707977	/nfs/dbraw/zinc/70/79/77/568707977.db2.gz	ZWIKLKNCLMFBBM-UHFFFAOYSA-N	-1	3	415.431	2.148	40	30		HEEBHM
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1[O-])C31CC1	ZINC000004832020	568421214	/nfs/dbraw/zinc/42/12/14/568421214.db2.gz	UZMGNAUDPZRCIU-WFDFYNJRSA-N	-1	3	403.232	2.391	40	30		HEEBHM
CCN(CC)c1ccc(C=[NH+][N-]c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([O-])c1	ZINC000009186024	569391736	/nfs/dbraw/zinc/39/17/36/569391736.db2.gz	YPWDWFMINGBFAD-YBFXNURJSA-N	-1	3	407.452	2.240	40	30		HEEBHM
C/C(=N\OCC(=O)OCc1nc2ccsc2c(=O)[n-]1)c1ccc2c(c1)OCO2	ZINC000008184534	568493558	/nfs/dbraw/zinc/49/35/58/568493558.db2.gz	AWABEWIDRPRIQH-UFFVCSGVSA-N	-1	3	401.400	2.197	40	30		HEEBHM
COc1ccccc1CNC(=O)CSc1nnc([N-][NH+]=C(C)c2cccnc2)[n-]1	ZINC000020159879	558342632	/nfs/dbraw/zinc/34/26/32/558342632.db2.gz	MSYGAOOWOJLGEE-YDZHTSKRSA-N	-1	3	411.491	2.453	40	30		HEEBHM
N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000017088859	569274510	/nfs/dbraw/zinc/27/45/10/569274510.db2.gz	HBJPKQOGMAHHIB-UHFFFAOYSA-N	-1	3	411.443	2.430	40	30		HEEBHM
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c([O-])c(OC)c2)cc1	ZINC000059401706	569352400	/nfs/dbraw/zinc/35/24/00/569352400.db2.gz	AVKQMJIWHLNMGD-RQZCQDPDSA-N	-1	3	415.265	2.484	40	30		HEEBHM
O=[N+]([O-])c1ccc(N=NCc2cc(I)c([O-])cc2O)nc1	ZINC000408751121	557812615	/nfs/dbraw/zinc/81/26/15/557812615.db2.gz	WTJAMRITKSMABI-WCSRMQSCSA-N	-1	3	400.132	2.452	40	30		HEEBHM
Cc1cc([N-]c2nc(C(=O)N3CCCO3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294007	559126889	/nfs/dbraw/zinc/12/68/89/559126889.db2.gz	MTQXCFXXHLARQU-CQSZACIVSA-N	-1	3	413.507	2.466	40	30		HEEBHM
NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1cc([N+](=O)[O-])ccc1Br	ZINC000018030496	569382944	/nfs/dbraw/zinc/38/29/44/569382944.db2.gz	YWUKMLLHEDOAOG-UYRXBGFRSA-N	-1	3	403.196	2.444	40	30		HEEBHM
CC(=NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccccc1[O-]	ZINC000408725443	557779534	/nfs/dbraw/zinc/77/95/34/557779534.db2.gz	GNAWWMOIUHXHEV-CVKSISIWSA-N	-1	3	405.462	2.415	40	30		HEEBHM
COc1ccc(C([O-])=C2[C@]3(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@]23C#N)cc1	ZINC000035323495	523780373	/nfs/dbraw/zinc/78/03/73/523780373.db2.gz	VIVHBVHMYYNJPX-DFQSSKMNSA-N	-1	3	422.445	2.377	40	30		HEEBHM
O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1cc(=O)[n-]c(=O)[nH]1	ZINC000408718016	557760446	/nfs/dbraw/zinc/76/04/46/557760446.db2.gz	BVZQFSHONMVKHW-UHFFFAOYSA-N	-1	3	407.227	2.281	40	30		HEEBHM
CCOC(=O)c1ccc([N-]c2nc3nonc3nc2N=NCc2cccc(F)c2)cc1	ZINC000408976242	560660428	/nfs/dbraw/zinc/66/04/28/560660428.db2.gz	PYYMQVIVVZWVMD-SSDVNMTOSA-N	-1	3	421.392	2.362	40	30		HEEBHM
COc1cc(Br)cc(C=NNc2cn[nH]c(=O)c2Br)c1[O-]	ZINC000006143402	560739703	/nfs/dbraw/zinc/73/97/03/560739703.db2.gz	SMLBYTKOFZRFBH-TVPGTPATSA-N	-1	3	418.045	2.455	40	30		HEEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)NCc2ccco2)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159886	558342648	/nfs/dbraw/zinc/34/26/48/558342648.db2.gz	DMYHRGNYZKUFEC-SRZZPIQSSA-N	-1	3	414.447	2.371	40	30		HEEBHM
CCOc1cc(C=NN2C(=S)N=NC2C)cc(I)c1[O-]	ZINC000408884731	560649867	/nfs/dbraw/zinc/64/98/67/560649867.db2.gz	ZDBJDZIUIYMBIK-MKMNVTDBSA-N	-1	3	404.233	2.466	40	30		HEEBHM
COc1cccc(C([O-])=Cc2nc3ccc(C(=O)N4CCN(C)CC4)cc3[nH]c2=O)c1	ZINC000016189085	558776925	/nfs/dbraw/zinc/77/69/25/558776925.db2.gz	LUHQSYZPFVMHAG-ZHZULCJRSA-N	-1	3	420.469	2.214	40	30		HEEBHM
COc1cc(/C=N/[O-])ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000036611778	521998486	/nfs/dbraw/zinc/99/84/86/521998486.db2.gz	CARLMEIWEBVURO-WSDLNYQXSA-N	-1	3	410.430	2.319	40	30		HEEBHM
N#CC(=C([O-])C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000017197194	558825602	/nfs/dbraw/zinc/82/56/02/558825602.db2.gz	GQWCRHUVCJUWCU-IWIIAIJQSA-N	-1	3	416.470	2.232	40	30		HEEBHM
Cc1nc([N-]c2nc(C(=O)N3CCCO3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294134	559127051	/nfs/dbraw/zinc/12/70/51/559127051.db2.gz	OQJMGDWPAHAZOO-CQSZACIVSA-N	-1	3	413.507	2.466	40	30		HEEBHM
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c([O-])c(OC)c2)C1=O	ZINC000409080933	560673801	/nfs/dbraw/zinc/67/38/01/560673801.db2.gz	OJAXNWPMDKNKRW-LCYFTJDESA-N	-1	3	407.444	2.367	40	30		HEEBHM
COc1cc(/C=N/N=C/c2c[n+]([O-])c3ccccc3[n+]2[O-])cc(Br)c1[O-]	ZINC000102317723	521987302	/nfs/dbraw/zinc/98/73/02/521987302.db2.gz	DXQFICDWJVDRJB-PQEHHWQQSA-N	-1	3	417.219	2.036	40	30		HEEBHM
Cc1nc([N-]c2nc(C(=O)N3CCCO3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294133	559126934	/nfs/dbraw/zinc/12/69/34/559126934.db2.gz	OQJMGDWPAHAZOO-AWEZNQCLSA-N	-1	3	413.507	2.466	40	30		HEEBHM
COc1cc(C=NN2C(=O)CSC2=S)cc(I)c1[O-]	ZINC000409340580	560711229	/nfs/dbraw/zinc/71/12/29/560711229.db2.gz	ZPSQHHDACZQLOG-PQMHYQBVSA-N	-1	3	408.242	2.200	40	30		HEEBHM
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1[O-])C31CC1	ZINC000013590391	558846267	/nfs/dbraw/zinc/84/62/67/558846267.db2.gz	UZMGNAUDPZRCIU-DACJAWHQSA-N	-1	3	403.232	2.391	40	30		HEEBHM
C=CCN1C(=O)N/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O	ZINC000409141300	560683510	/nfs/dbraw/zinc/68/35/10/560683510.db2.gz	HMKHWNIUCCSICE-UXBLZVDNSA-N	-1	3	400.172	2.084	40	30		HEEBHM