smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716428	569388558	/nfs/dbraw/zinc/38/85/58/569388558.db2.gz	PLMYWWATJWLMHU-DJJJIMSYSA-N	-1	1	420.443	2.259	40	30		HEEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)C(=O)[N-]C1=S	ZINC000408902803	560652357	/nfs/dbraw/zinc/65/23/57/560652357.db2.gz	LKVOMQZMJOSORN-DHZHZOJOSA-N	-1	1	406.261	2.164	40	30		HEEBMM
C=CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)[N-]C1=S	ZINC000230464734	569287741	/nfs/dbraw/zinc/28/77/41/569287741.db2.gz	JLVDVRLGBGHKJC-POHAHGRESA-N	-1	1	411.277	2.279	40	30		HEEBMM
COCCN1C(=O)C(=CNN=C(c2ccccc2)c2ccccc2)C(=O)[N-]C1=S	ZINC000006785361	557642557	/nfs/dbraw/zinc/64/25/57/557642557.db2.gz	CQAGOUUWLGYKEQ-FEMWLQECSA-N	-1	1	408.483	2.016	40	30		HEEBMM
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(C#N)cc1	ZINC000102959751	569042253	/nfs/dbraw/zinc/04/22/53/569042253.db2.gz	ZVMSMGNPKFALSH-GQJYBYJWSA-N	-1	1	421.482	2.322	40	30		HEEBMM
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc(Br)c([O-])cc1O)C31CC1	ZINC000004832020	568421212	/nfs/dbraw/zinc/42/12/12/568421212.db2.gz	UZMGNAUDPZRCIU-WFDFYNJRSA-N	-1	1	403.232	2.391	40	30		HEEBMM
C#CCOc1ccc(C(=O)N[C@@H]2CN(Cc3ccc(C(=O)[O-])cc3)CCC[C@H]2O)cc1	ZINC000015672258	560230330	/nfs/dbraw/zinc/23/03/30/560230330.db2.gz	RTLHODMWPGSAKV-FGZHOGPDSA-N	-1	1	422.481	2.152	40	30	biogenic,in-vitro	HEEBMM
COc1cc(CN=Nc2nn[n-]n2)cc(I)c1OC(C)C	ZINC000005977164	557683154	/nfs/dbraw/zinc/68/31/54/557683154.db2.gz	MQBVKRUSFNZGRE-MKMNVTDBSA-N	-1	1	402.196	2.046	40	30		HEEBMM
C#CCOc1c(Br)cc(/C=C2/NC(=O)[N-]C2=O)cc1Br	ZINC000409055528	560671546	/nfs/dbraw/zinc/67/15/46/560671546.db2.gz	JCEJMZPLRRBOMH-UXBLZVDNSA-N	-1	1	400.026	2.404	40	30		HEEBMM
C=CCOc1ccc(C(=O)N2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[n-]c3=O)C2)cc1	ZINC000072389529	568920284	/nfs/dbraw/zinc/92/02/84/568920284.db2.gz	JXBGWOIOOOEKMK-HZPDHXFCSA-N	-1	1	424.501	2.147	40	30		HEEBMM
C/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC	ZINC000021334063	518574075	/nfs/dbraw/zinc/57/40/75/518574075.db2.gz	HYCDWNUGSVFCKR-HFWZIYBRSA-N	-1	1	412.471	2.451	40	30		HEEBMM
COc1cc(CN=Nc2nn[n-]n2)cc(I)c1OC(C)C	ZINC000033386583	522008681	/nfs/dbraw/zinc/00/86/81/522008681.db2.gz	MQBVKRUSFNZGRE-NSIKDUERSA-N	-1	1	402.196	2.046	40	30		HEEBMM
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc([O-])c(I)c1	ZINC000409355260	560714483	/nfs/dbraw/zinc/71/44/83/560714483.db2.gz	CMBGIGHZLUOMFU-UHFFFAOYSA-N	-1	1	407.167	2.295	40	30		HEEBMM
COc1ccccc1CNC(=O)CSc1nnc(NN=C(C)c2cccnc2)[n-]1	ZINC000020159879	558342631	/nfs/dbraw/zinc/34/26/31/558342631.db2.gz	MSYGAOOWOJLGEE-YDZHTSKRSA-N	-1	1	411.491	2.453	40	30		HEEBMM
C=CCN1C(=O)/C(=C/c2cc(Br)cc(OCC)c2O)C(=O)[N-]C1=S	ZINC000408902027	560651531	/nfs/dbraw/zinc/65/15/31/560651531.db2.gz	JXRULFMDSLRWNJ-YRNVUSSQSA-N	-1	1	411.277	2.366	40	30		HEEBMM
C=CCN1C(=O)/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C(=O)[N-]C1=S	ZINC000409219504	560697879	/nfs/dbraw/zinc/69/78/79/560697879.db2.gz	RFSCLNNPXODDAC-ATVHPVEESA-N	-1	1	408.483	2.302	40	30		HEEBMM
COCCN1C(=O)C(=CNN=C(c2ccccc2)c2ccccc2)C(=O)[N-]C1=S	ZINC000006785362	568459368	/nfs/dbraw/zinc/45/93/68/568459368.db2.gz	CQAGOUUWLGYKEQ-NIZGNDASSA-N	-1	1	408.483	2.016	40	30		HEEBMM
COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(C#N)cc1	ZINC000021334095	522828829	/nfs/dbraw/zinc/82/88/29/522828829.db2.gz	ZVMSMGNPKFALSH-STRHTSDCSA-N	-1	1	421.482	2.322	40	30		HEEBMM
CC(=NNc1nnc(SCC(=O)Nc2nncs2)[n-]1)c1ccc([N+](=O)[O-])cc1	ZINC000020159936	558342613	/nfs/dbraw/zinc/34/26/13/558342613.db2.gz	AXAPLLARBLBYJK-QGMBQPNBSA-N	-1	1	419.452	2.131	40	30		HEEBMM
CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716430	569388594	/nfs/dbraw/zinc/38/85/94/569388594.db2.gz	PLMYWWATJWLMHU-YJYMSZOUSA-N	-1	1	420.443	2.259	40	30		HEEBMM
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2	ZINC000020673863	526969245	/nfs/dbraw/zinc/96/92/45/526969245.db2.gz	HWXYRZJNTNWCIY-INIZCTEOSA-N	-1	1	423.429	2.079	40	30		HEEBMM
COc1ccc([C@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820036	558290390	/nfs/dbraw/zinc/29/03/90/558290390.db2.gz	SUOVVPKFEJLYMU-QGZVFWFLSA-N	-1	1	408.458	2.180	40	30		HEEBMM
C=CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000408919179	560654537	/nfs/dbraw/zinc/65/45/37/560654537.db2.gz	UMJNMVYLANNECO-UXBLZVDNSA-N	-1	1	411.277	2.279	40	30		HEEBMM
CS(=O)(=O)[N-]c1cc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)ccn1	ZINC000035425558	560080917	/nfs/dbraw/zinc/08/09/17/560080917.db2.gz	QGYGAZBGUQXSJG-KRWDZBQOSA-N	-1	1	424.486	2.712	40	30	biogenic,in-vitro	HEEBMM
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)C(=O)[N-]C1=S	ZINC000408902117	560651060	/nfs/dbraw/zinc/65/10/60/560651060.db2.gz	KIJUCSCSFMYEQT-FMIVXFBMSA-N	-1	1	406.261	2.164	40	30		HEEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)C(=O)[N-]C1=S	ZINC000408901930	560651453	/nfs/dbraw/zinc/65/14/53/560651453.db2.gz	JAAFEBVGEDREON-GZTJUZNOSA-N	-1	1	408.483	2.006	40	30		HEEBMM
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OCC	ZINC000408912420	560652539	/nfs/dbraw/zinc/65/25/39/560652539.db2.gz	GAMZHSUPWZRKFF-YRNVUSSQSA-N	-1	1	423.288	2.116	40	30		HEEBMM
CC(=NNc1nnc(SCC(=O)NCc2ccco2)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159886	558342647	/nfs/dbraw/zinc/34/26/47/558342647.db2.gz	DMYHRGNYZKUFEC-SRZZPIQSSA-N	-1	1	414.447	2.371	40	30		HEEBMM
C=CCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)[N-]C1=S	ZINC000409094031	560674573	/nfs/dbraw/zinc/67/45/73/560674573.db2.gz	CLDGVTFUPSSTDL-UVTDQMKNSA-N	-1	1	401.488	2.117	40	30		HEEBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCOCC1	ZINC000007361551	569337380	/nfs/dbraw/zinc/33/73/80/569337380.db2.gz	YNFKRAVOEJNYOV-UHFFFAOYSA-N	-1	1	415.471	2.034	40	30		HEEBMM
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccccc1C#N	ZINC000408911657	569386462	/nfs/dbraw/zinc/38/64/62/569386462.db2.gz	BGNFGPFEFASAGA-CXUHLZMHSA-N	-1	1	407.451	2.402	40	30		HEEBMM
O=C([O-])CC1S/C(=N\c2ccccc2)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000016451106	558792402	/nfs/dbraw/zinc/79/24/02/558792402.db2.gz	QWFYSQVOTSYLRT-JGWKNBOWSA-N	-1	1	414.399	2.346	40	30		HEEBMM
CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716429	569388607	/nfs/dbraw/zinc/38/86/07/569388607.db2.gz	PLMYWWATJWLMHU-BFUOFWGJSA-N	-1	1	420.443	2.259	40	30		HEEBMM
C=CCN1C(=O)/C(=C/c2cc(OCC)c(O)cc2Br)C(=O)[N-]C1=S	ZINC000408902624	560652206	/nfs/dbraw/zinc/65/22/06/560652206.db2.gz	OXGOTQPSQFZURI-UXBLZVDNSA-N	-1	1	411.277	2.366	40	30		HEEBMM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Br	ZINC000408913550	560653718	/nfs/dbraw/zinc/65/37/18/560653718.db2.gz	LSHCDENTUHAXSF-WEVVVXLNSA-N	-1	1	413.680	2.371	40	30		HEEBMM
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)C(=O)[N-]C1=S	ZINC000231247167	569363283	/nfs/dbraw/zinc/36/32/83/569363283.db2.gz	STCZGRJIQMTKMJ-UXBLZVDNSA-N	-1	1	411.277	2.279	40	30		HEEBMM
COc1ccccc1[C@@H]1c2c(=O)[n-]c(N3CCOCC3)nc2NC2=C1C(=O)CCC2	ZINC000020673874	524764572	/nfs/dbraw/zinc/76/45/72/524764572.db2.gz	CVJPDTXVHYMREI-KRWDZBQOSA-N	-1	1	408.458	2.180	40	30		HEEBMM
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2	ZINC000020673861	526968739	/nfs/dbraw/zinc/96/87/39/526968739.db2.gz	HWXYRZJNTNWCIY-MRXNPFEDSA-N	-1	1	423.429	2.079	40	30		HEEBMM
COc1ccc([C@@H]2c3c(=O)[n-]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820038	558290424	/nfs/dbraw/zinc/29/04/24/558290424.db2.gz	SUOVVPKFEJLYMU-KRWDZBQOSA-N	-1	1	408.458	2.180	40	30		HEEBMM
O=C([O-])CC1S/C(=N\c2ccccc2)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000016451108	558792466	/nfs/dbraw/zinc/79/24/66/558792466.db2.gz	QWFYSQVOTSYLRT-ORIGZDJFSA-N	-1	1	414.399	2.346	40	30		HEEBMM
C/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC	ZINC000102960276	569042251	/nfs/dbraw/zinc/04/22/51/569042251.db2.gz	HYCDWNUGSVFCKR-HPEGXCGMSA-N	-1	1	412.471	2.451	40	30		HEEBMM
COc1ccccc1[C@H]1c2c(=O)[n-]c(N3CCOCC3)nc2NC2=C1C(=O)CCC2	ZINC000020673871	524817984	/nfs/dbraw/zinc/81/79/84/524817984.db2.gz	CVJPDTXVHYMREI-QGZVFWFLSA-N	-1	1	408.458	2.180	40	30		HEEBMM
C=CCOc1ccc(C(=O)N2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)cc1	ZINC000072389528	568920243	/nfs/dbraw/zinc/92/02/43/568920243.db2.gz	JXBGWOIOOOEKMK-HOTGVXAUSA-N	-1	1	424.501	2.147	40	30		HEEBMM
C=CCOc1ccc(C(=O)N2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)cc1	ZINC000072389527	568920427	/nfs/dbraw/zinc/92/04/27/568920427.db2.gz	JXBGWOIOOOEKMK-IYBDPMFKSA-N	-1	1	424.501	2.147	40	30		HEEBMM
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc(Br)c([O-])cc1O)C31CC1	ZINC000013590391	558846266	/nfs/dbraw/zinc/84/62/66/558846266.db2.gz	UZMGNAUDPZRCIU-DACJAWHQSA-N	-1	1	403.232	2.391	40	30		HEEBMM
CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716427	569388612	/nfs/dbraw/zinc/38/86/12/569388612.db2.gz	PLMYWWATJWLMHU-ORAYPTAESA-N	-1	1	420.443	2.259	40	30		HEEBMM
C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000408919215	560654545	/nfs/dbraw/zinc/65/45/45/560654545.db2.gz	UXRWUUIMWXARDS-UXBLZVDNSA-N	-1	1	411.277	2.279	40	30		HEEBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccccc1C#N	ZINC000113834397	569392948	/nfs/dbraw/zinc/39/29/48/569392948.db2.gz	AUBABNXBEZFLJT-UHFFFAOYSA-N	-1	1	407.451	2.450	40	30		HEEBMM