smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1n[nH]c([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)O3)c1C	ZINC000160491339	402348051	/nfs/dbraw/zinc/34/80/51/402348051.db2.gz	ASZUQNCLJUKCNF-MRVPVSSYSA-N	-1	1	307.375	2.151	20	70		DEIDMM
CCN(CC)C(=O)[C@@H](C)O[N-]C(=O)CCCc1ccccc1	ZINC000160771205	520522151	/nfs/dbraw/zinc/52/21/51/520522151.db2.gz	VLHPXMZSPYSQBR-CQSZACIVSA-N	-1	1	306.406	2.314	20	70		DEIDMM
CCN(CC)C(=O)[C@H](C)O[N-]C(=O)CCCc1ccccc1	ZINC000160771349	520534160	/nfs/dbraw/zinc/53/41/60/520534160.db2.gz	VLHPXMZSPYSQBR-AWEZNQCLSA-N	-1	1	306.406	2.314	20	70		DEIDMM
CC(C)Cn1cnc(S(=O)(=O)[N-]c2cc(C(C)C)n[nH]2)c1	ZINC000160650166	519529764	/nfs/dbraw/zinc/52/97/64/519529764.db2.gz	JNGAHGZUWTVCGI-UHFFFAOYSA-N	-1	1	311.411	2.186	20	70		DEIDMM
CCCCn1ncc([N-]S(=O)(=O)C[C@H]2CCCCO2)c1C	ZINC000160136798	402336636	/nfs/dbraw/zinc/33/66/36/402336636.db2.gz	ZUJFTLBUSSMSGX-CYBMUJFWSA-N	-1	1	315.439	2.302	20	70		DEIDMM
CC(C)CNC(=O)c1cc(I)ccc1[O-]	ZINC000217517110	402292595	/nfs/dbraw/zinc/29/25/95/402292595.db2.gz	UEKGFGDIGPFBEX-UHFFFAOYSA-N	-1	1	319.142	2.383	20	70		DEIDMM
CC(C)Oc1cncc(C(=O)Nc2n[n-]c(C(F)(F)F)n2)c1	ZINC000160803946	402361203	/nfs/dbraw/zinc/36/12/03/402361203.db2.gz	DUCKJMWGWFJZCN-UHFFFAOYSA-N	-1	1	315.255	2.258	20	70		DEIDMM
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([O-])cc1F	ZINC000161170925	355967296	/nfs/dbraw/zinc/96/72/96/355967296.db2.gz	ASHMKLJQAPVSCN-HNNXBMFYSA-N	-1	1	317.316	2.045	20	70		DEIDMM
CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2C)ccc1[O-]	ZINC000160863462	402363336	/nfs/dbraw/zinc/36/33/36/402363336.db2.gz	BCWBTXLRMGXIJR-UHFFFAOYSA-N	-1	1	320.370	2.460	20	70		DEIDMM
O=C(N[C@H]1CCN(c2ccccn2)C1)c1ccc(Cl)cc1[O-]	ZINC000161212326	402377482	/nfs/dbraw/zinc/37/74/82/402377482.db2.gz	CPBMCXMZRDPVDQ-LBPRGKRZSA-N	-1	1	317.776	2.449	20	70		DEIDMM
CCN(CC(C)C)C(=O)CCc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000159924509	197373418	/nfs/dbraw/zinc/37/34/18/197373418.db2.gz	YZGLOTNXXCOWRT-UHFFFAOYSA-N	-1	1	318.421	2.489	20	70		DEIDMM
COc1cc([N-]S(=O)(=O)c2cc(F)ccc2N)ccc1F	ZINC000159794841	197365050	/nfs/dbraw/zinc/36/50/50/197365050.db2.gz	ZDVWPXCWRIKUOX-UHFFFAOYSA-N	-1	1	314.313	2.356	20	70		DEIDMM
CCN(CC)C(=O)c1cc(I)ccc1[O-]	ZINC000217470971	402292631	/nfs/dbraw/zinc/29/26/31/402292631.db2.gz	OAFVORUKSCYYMM-UHFFFAOYSA-N	-1	1	319.142	2.479	20	70		DEIDMM
O=C(NCc1csc(-c2ccco2)n1)c1ncccc1[O-]	ZINC000160523367	402349378	/nfs/dbraw/zinc/34/93/78/402349378.db2.gz	OTULGNNHWNNEGH-UHFFFAOYSA-N	-1	1	301.327	2.434	20	70		DEIDMM
CCCCn1ncc([N-]S(=O)(=O)C[C@@H]2CCCCO2)c1C	ZINC000160136670	291663259	/nfs/dbraw/zinc/66/32/59/291663259.db2.gz	ZUJFTLBUSSMSGX-ZDUSSCGKSA-N	-1	1	315.439	2.302	20	70		DEIDMM
CCC(=O)c1cccc(S(=O)(=O)[N-]c2[nH]nc(C)c2C)c1	ZINC000160481133	402347761	/nfs/dbraw/zinc/34/77/61/402347761.db2.gz	ZTKKFOMKANOLHQ-UHFFFAOYSA-N	-1	1	307.375	2.420	20	70		DEIDMM
O=C(N[C@H]1CCN(c2ccccn2)C1)c1cc(Cl)ccc1[O-]	ZINC000161250239	402379321	/nfs/dbraw/zinc/37/93/21/402379321.db2.gz	PAWXSDFLFPFUBH-LBPRGKRZSA-N	-1	1	317.776	2.449	20	70		DEIDMM
Cc1ccc(-c2n[nH]c(NC(=O)[C@H]3COc4ccccc43)n2)o1	ZINC000160403552	402344288	/nfs/dbraw/zinc/34/42/88/402344288.db2.gz	LVQQVALCATVKKL-NSHDSACASA-N	-1	1	310.313	2.488	20	70		DEIDMM
Cc1ccc(-c2n[nH]c(NC(=O)c3cc(C(C)C)n(C)n3)n2)o1	ZINC000160384035	402343528	/nfs/dbraw/zinc/34/35/28/402343528.db2.gz	BTOPBHZYYLGBOV-UHFFFAOYSA-N	-1	1	314.349	2.482	20	70		DEIDMM
Cc1nc(CC(=O)Nc2n[n-]c(C(F)(F)F)n2)c(C)s1	ZINC000160806736	402361187	/nfs/dbraw/zinc/36/11/87/402361187.db2.gz	JNECEQNMCONHHL-UHFFFAOYSA-N	-1	1	305.285	2.078	20	70		DEIDMM
O=C(N[C@@H]1CCN(c2ccccn2)C1)c1ccc(Cl)cc1[O-]	ZINC000161212454	402377815	/nfs/dbraw/zinc/37/78/15/402377815.db2.gz	CPBMCXMZRDPVDQ-GFCCVEGCSA-N	-1	1	317.776	2.449	20	70		DEIDMM
COc1ccc(S(=O)(=O)[N-]c2[nH]nc(C)c2C)c(C)c1C	ZINC000160479984	402347652	/nfs/dbraw/zinc/34/76/52/402347652.db2.gz	IUWAFGVVLSGJLJ-UHFFFAOYSA-N	-1	1	309.391	2.453	20	70		DEIDMM
CN(Cc1nc(-c2ccccc2)c[nH]1)C(=O)c1ncccc1[O-]	ZINC000160513673	523546142	/nfs/dbraw/zinc/54/61/42/523546142.db2.gz	OZFXTPUTWRNXAF-UHFFFAOYSA-N	-1	1	308.341	2.450	20	70		DEIDMM
Cc1n[nH]c([N-]S(=O)(=O)c2cc(F)c(C)cc2F)c1C	ZINC000160474284	402346854	/nfs/dbraw/zinc/34/68/54/402346854.db2.gz	DHJYJNLYKQIGMP-UHFFFAOYSA-N	-1	1	301.318	2.414	20	70		DEIDMM
COC(=O)Cc1cccc(NC(=O)c2cc(F)ccc2[O-])c1	ZINC000160493267	402348235	/nfs/dbraw/zinc/34/82/35/402348235.db2.gz	BAJPGIGOHUCBLA-UHFFFAOYSA-N	-1	1	303.289	2.499	20	70		DEIDMM
O=C(c1ccc(Cl)cc1[O-])N1CCS[C@H]2COCC[C@H]21	ZINC000161033507	402369816	/nfs/dbraw/zinc/36/98/16/402369816.db2.gz	BJZZOEQDHWYWHX-YPMHNXCESA-N	-1	1	313.806	2.392	20	70		DEIDMM
O=C(N[C@@H]1CCN(c2ccccn2)C1)c1cc(Cl)ccc1[O-]	ZINC000161250390	402379745	/nfs/dbraw/zinc/37/97/45/402379745.db2.gz	PAWXSDFLFPFUBH-GFCCVEGCSA-N	-1	1	317.776	2.449	20	70		DEIDMM
CC1(C)c2cc(S(=O)(=O)[N-]c3ccncc3)ccc2NC1=O	ZINC000159592985	186129864	/nfs/dbraw/zinc/12/98/64/186129864.db2.gz	IQYGAPBQMFXFQL-UHFFFAOYSA-N	-1	1	317.370	2.112	20	70		DEIDMM
CC(=O)Nc1cc(S(=O)(=O)[N-]c2[nH]nc(C)c2C)ccc1C	ZINC000160493095	402348222	/nfs/dbraw/zinc/34/82/22/402348222.db2.gz	SJLSDYFWIDDPCU-UHFFFAOYSA-N	-1	1	322.390	2.094	20	70		DEIDMM
CC(C)Oc1cncc(C(=O)Nc2nc(-c3ccccn3)n[nH]2)c1	ZINC000160883102	402364293	/nfs/dbraw/zinc/36/42/93/402364293.db2.gz	ISRLOUTXUYXGTH-UHFFFAOYSA-N	-1	1	324.344	2.301	20	70		DEIDMM
Cc1n[nH]c([N-]S(=O)(=O)c2cc(F)c(F)c(F)c2)c1C	ZINC000160471327	402346901	/nfs/dbraw/zinc/34/69/01/402346901.db2.gz	YHINWNBUMUNRAA-UHFFFAOYSA-N	-1	1	305.281	2.245	20	70		DEIDMM
CCc1c([N-]S(=O)(=O)CCOC(C)C)cnn1CC(C)C	ZINC000160354339	539586335	/nfs/dbraw/zinc/58/63/35/539586335.db2.gz	LHENHHZWDCYWLF-UHFFFAOYSA-N	-1	1	317.455	2.268	20	70		DEIDMM
O=S(=O)([N-]C[C@H](O)C1CCCCC1)c1cccc(F)c1F	ZINC000159543573	402325099	/nfs/dbraw/zinc/32/50/99/402325099.db2.gz	RDURPXAFGUNUQE-LBPRGKRZSA-N	-1	1	319.373	2.184	20	70		DEIDMM
Cc1ccc(-c2n[nH]c(NC(=O)[C@@H]3COc4ccccc43)n2)o1	ZINC000160403377	402344102	/nfs/dbraw/zinc/34/41/02/402344102.db2.gz	LVQQVALCATVKKL-LLVKDONJSA-N	-1	1	310.313	2.488	20	70		DEIDMM
COc1cc(C)c(S(=O)(=O)[N-]c2[nH]nc(C)c2C)cc1C	ZINC000160473178	402346973	/nfs/dbraw/zinc/34/69/73/402346973.db2.gz	RCXPFXUXEWLMAH-UHFFFAOYSA-N	-1	1	309.391	2.453	20	70		DEIDMM
COc1ccsc1S(=O)(=O)[N-]c1cc(C(C)C)n[nH]1	ZINC000159829107	524882920	/nfs/dbraw/zinc/88/29/20/524882920.db2.gz	JJBGGQQZKHBRMA-UHFFFAOYSA-N	-1	1	301.393	2.404	20	70		DEIDMM
O=C(NCc1ccc2c(c1)OCCO2)c1ccc([O-])cc1F	ZINC000161119783	402373368	/nfs/dbraw/zinc/37/33/68/402373368.db2.gz	SOWKRXXQXSUAIP-UHFFFAOYSA-N	-1	1	303.289	2.233	20	70		DEIDMM
Cc1n[nH]c([N-]S(=O)(=O)c2ccccc2OC(F)F)c1C	ZINC000160479138	402347102	/nfs/dbraw/zinc/34/71/02/402347102.db2.gz	DWHGBSMDNUXVRC-UHFFFAOYSA-N	-1	1	317.317	2.429	20	70		DEIDMM
Cc1n[nH]c([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)O3)c1C	ZINC000160491200	402348259	/nfs/dbraw/zinc/34/82/59/402348259.db2.gz	ASZUQNCLJUKCNF-QMMMGPOBSA-N	-1	1	307.375	2.151	20	70		DEIDMM
Cc1ccc(-c2[nH]nc([N-]S(=O)(=O)c3cccnc3)c2C)o1	ZINC000160971993	402367874	/nfs/dbraw/zinc/36/78/74/402367874.db2.gz	XHLWAFHJFDHPCC-UHFFFAOYSA-N	-1	1	318.358	2.482	20	70		DEIDMM
O=S(=O)([N-]Cc1ccccc1CO)c1cc2ccccc2o1	ZINC000159756286	402330236	/nfs/dbraw/zinc/33/02/36/402330236.db2.gz	SBIOGYPZOWFAKE-UHFFFAOYSA-N	-1	1	317.366	2.404	20	70		DEIDMM
CCOC(=O)c1ccc(S(=O)(=O)[N-]c2[nH]nc(C)c2C)cc1	ZINC000160494764	402348186	/nfs/dbraw/zinc/34/81/86/402348186.db2.gz	WOBRLVWSQHWUFJ-UHFFFAOYSA-N	-1	1	323.374	2.004	20	70		DEIDMM
O=C(c1ccc(Cl)cc1[O-])N1CCS[C@H]2COCC[C@@H]21	ZINC000161033269	280183644	/nfs/dbraw/zinc/18/36/44/280183644.db2.gz	BJZZOEQDHWYWHX-AAEUAGOBSA-N	-1	1	313.806	2.392	20	70		DEIDMM
CCCCc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)[nH]n1	ZINC000159972366	197377344	/nfs/dbraw/zinc/37/73/44/197377344.db2.gz	DQQOPPQFRPCRQY-UHFFFAOYSA-N	-1	1	321.402	2.488	20	70		DEIDMM
COc1ccc2nc(-c3ccc4c(c3)ncn4C)[n-]c(=O)c2c1	ZINC000160348707	539586658	/nfs/dbraw/zinc/58/66/58/539586658.db2.gz	YVBLUAFURLZSOE-UHFFFAOYSA-N	-1	1	306.325	2.485	20	70		DEIDMM
CC(C)c1cc([N-]S(=O)(=O)c2cccc3c2OCCO3)n[nH]1	ZINC000160652462	402355481	/nfs/dbraw/zinc/35/54/81/402355481.db2.gz	NOMZLZZWXMJPGQ-UHFFFAOYSA-N	-1	1	323.374	2.105	20	70		DEIDMM
COc1ccc(S(=O)(=O)[N-]c2ccc(OC)nc2C)cc1	ZINC000160670501	402356297	/nfs/dbraw/zinc/35/62/97/402356297.db2.gz	GGWAKWZPCVYBIB-UHFFFAOYSA-N	-1	1	308.359	2.208	20	70		DEIDMM
CSc1nc(C)c(CCC(=O)NCC2(C3CC3)CC2)c(=O)[n-]1	ZINC000159663978	402327832	/nfs/dbraw/zinc/32/78/32/402327832.db2.gz	GRZAWHCXOVONMH-UHFFFAOYSA-N	-1	1	321.446	2.039	20	70		DEIDMM
COc1c(C)cc(S(=O)(=O)[N-]c2[nH]nc(C)c2C)cc1C	ZINC000160478410	402347066	/nfs/dbraw/zinc/34/70/66/402347066.db2.gz	YBLLXZSQLJVXPD-UHFFFAOYSA-N	-1	1	309.391	2.453	20	70		DEIDMM
C[N-]S(=O)(=O)c1cc(-c2nc(C3CCCCC3)no2)co1	ZINC000161451338	402388393	/nfs/dbraw/zinc/38/83/93/402388393.db2.gz	PSYVHMHTHGLDJZ-UHFFFAOYSA-N	-1	1	311.363	2.285	20	70		DEIDMM
CN(C)c1ccc(C(=O)Nc2n[n-]c(C(F)(F)F)n2)c(F)c1	ZINC000160504111	402348632	/nfs/dbraw/zinc/34/86/32/402348632.db2.gz	XIFBITFNDIPEEC-UHFFFAOYSA-N	-1	1	317.246	2.281	20	70		DEIDMM
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)c(C)n1	ZINC000160662448	402356349	/nfs/dbraw/zinc/35/63/49/402356349.db2.gz	WCMKNDGBXNNBJV-UHFFFAOYSA-N	-1	1	320.370	2.134	20	70		DEIDMM
O=S(=O)([N-]CC1(O)CCCCCC1)c1cccc(F)c1F	ZINC000160978465	402368439	/nfs/dbraw/zinc/36/84/39/402368439.db2.gz	XZXYRHUQQWBHPL-UHFFFAOYSA-N	-1	1	319.373	2.328	20	70		DEIDMM
O=C(c1ccc(Cl)cc1[O-])N1CCS[C@@H]2COCC[C@H]21	ZINC000161033642	402370094	/nfs/dbraw/zinc/37/00/94/402370094.db2.gz	BJZZOEQDHWYWHX-DGCLKSJQSA-N	-1	1	313.806	2.392	20	70		DEIDMM
Cc1nc(CC(=O)Nc2nc(-c3ccccn3)n[nH]2)c(C)s1	ZINC000160885114	402364127	/nfs/dbraw/zinc/36/41/27/402364127.db2.gz	MCTNULAIOCRAGM-UHFFFAOYSA-N	-1	1	314.374	2.121	20	70		DEIDMM
O=S(=O)([N-]CC1(O)CCCCC1)c1cc2ccccc2o1	ZINC000159814144	402331751	/nfs/dbraw/zinc/33/17/51/402331751.db2.gz	CBOCMNXSAGHJQZ-UHFFFAOYSA-N	-1	1	309.387	2.406	20	70		DEIDMM
COC1(CNC(=O)c2cc3ccccc3cc2[O-])CCOCC1	ZINC000159424534	539582115	/nfs/dbraw/zinc/58/21/15/539582115.db2.gz	QUTODJOFZUHZDW-UHFFFAOYSA-N	-1	1	315.369	2.471	20	70		DEIDMM
O=S(=O)([N-]C[C@@H](O)C1CCCCC1)c1cccc(F)c1F	ZINC000159543694	402325091	/nfs/dbraw/zinc/32/50/91/402325091.db2.gz	RDURPXAFGUNUQE-GFCCVEGCSA-N	-1	1	319.373	2.184	20	70		DEIDMM
Cc1nc2cc(=O)[n-]n2c(C)c1CNC(=O)CCC(C)(C)C	ZINC000160304690	197399476	/nfs/dbraw/zinc/39/94/76/197399476.db2.gz	HULDISRBVLGYJI-UHFFFAOYSA-N	-1	1	304.394	2.082	20	70		DEIDMM
O=C(c1ccc(Cl)cc1[O-])N1CCS[C@@H]2COCC[C@@H]21	ZINC000161033382	402369621	/nfs/dbraw/zinc/36/96/21/402369621.db2.gz	BJZZOEQDHWYWHX-WCQYABFASA-N	-1	1	313.806	2.392	20	70		DEIDMM
CCCCn1ncc([N-]S(=O)(=O)CCOC(C)C)c1C	ZINC000160197830	291663732	/nfs/dbraw/zinc/66/37/32/291663732.db2.gz	YWYXVJXNVDKQNT-UHFFFAOYSA-N	-1	1	303.428	2.158	20	70		DEIDMM
C[C@H](c1ccsc1)N1CCN(C(=O)c2ncccc2[O-])CC1	ZINC000159413424	197351444	/nfs/dbraw/zinc/35/14/44/197351444.db2.gz	WPMSRHCAWIVWJD-GFCCVEGCSA-N	-1	1	317.414	2.368	20	70		DEIDMM
O=C(c1cc(F)ccc1[O-])N1CCC(N2CCCCC2=O)CC1	ZINC000160498896	402348090	/nfs/dbraw/zinc/34/80/90/402348090.db2.gz	BDHRNOQMDKTCFP-UHFFFAOYSA-N	-1	1	320.364	2.148	20	70		DEIDMM
C[C@@H](c1ccsc1)N1CCN(C(=O)c2ncccc2[O-])CC1	ZINC000159413315	197351816	/nfs/dbraw/zinc/35/18/16/197351816.db2.gz	WPMSRHCAWIVWJD-LBPRGKRZSA-N	-1	1	317.414	2.368	20	70		DEIDMM
CC1CCN(S(=O)(=O)Nc2cccc(Cl)c2[O-])CC1	ZINC000160392854	402343631	/nfs/dbraw/zinc/34/36/31/402343631.db2.gz	AUTAHUCWPJGTKC-UHFFFAOYSA-N	-1	1	304.799	2.434	20	70		DEIDMM
CC(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)nc2)[nH]n1	ZINC000160657731	402355432	/nfs/dbraw/zinc/35/54/32/402355432.db2.gz	BESRBIHWXIYRFE-UHFFFAOYSA-N	-1	1	300.771	2.382	20	70		DEIDMM
O=C(Nc1cc2c(cc1F)NC(=O)CC2)c1cncc([O-])c1	ZINC000161132581	402373869	/nfs/dbraw/zinc/37/38/69/402373869.db2.gz	HBPOTDFGXPOVLK-UHFFFAOYSA-N	-1	1	301.277	2.063	20	70		DEIDMM