smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2ccccc2C(=O)c2c(OC[C@@H]3CO3)ccc(OC[C@@H]3CO3)c21	ZINC000006005535	204233889	/nfs/dbraw/zinc/23/38/89/204233889.db2.gz	TVXSGQKVOUXJCZ-RYUDHWBXSA-N	0	0	352.342	2.017	1	10		FECFRN
CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)c2nn(C)c(=O)o2)cc1	ZINC000005579946	204215542	/nfs/dbraw/zinc/21/55/42/204215542.db2.gz	XKPDMGXQPGXNGX-LGMDPLHJSA-N	0	0	364.405	2.367	1	10		FECFRN
CC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000059587610	291048736	/nfs/dbraw/zinc/04/87/36/291048736.db2.gz	GYNMEKJCHZGVKW-WEBJUUICSA-N	0	0	358.346	2.266	1	10	biogenic,in-vitro	FECFRN
Cc1ccc(NC[C@@H](O)[C@H](O)[C@@H](O)CO)c(/N=N/c2ccccc2)c1C	ZINC000013476172	206302720	/nfs/dbraw/zinc/30/27/20/206302720.db2.gz	BVMBLTCSAVCYFW-YTUMANSBSA-N	0	0	359.426	2.206	1	10		FECFRN
COC(=O)c1c(N)n(-c2ccc(C)cc2)c2c1C(=O)c1cccnc1C2=O	ZINC000040879599	205083996	/nfs/dbraw/zinc/08/39/96/205083996.db2.gz	NAJGQCSQXJXFGM-UHFFFAOYSA-N	0	0	361.357	2.325	1	10		FECFRN
CCNC(=O)c1noc2c1CN(Cc1cc(Cl)c(O)cc1O)CC2	ZINC000169311782	206251046	/nfs/dbraw/zinc/25/10/46/206251046.db2.gz	QEUHHJSQQWEODS-UHFFFAOYSA-N	0	0	351.790	2.047	1	10		FECFRN
COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c(OC)c1	ZINC000003814954	204112140	/nfs/dbraw/zinc/11/21/40/204112140.db2.gz	RONZFRBULXXYSS-UHFFFAOYSA-N	0	0	354.414	2.151	1	10		FECFRN
O=c1ccc2c(cc(O)c(O)c2-c2c(O)c(O)cc3ccc(=O)oc32)o1	ZINC000014559664	291054930	/nfs/dbraw/zinc/05/49/30/291054930.db2.gz	MCLQXBHUUFURBK-UHFFFAOYSA-N	0	0	354.270	2.389	1	10	biogenic,in-vitro	FECFRN
Nc1ncnc2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc12	ZINC000038824796	205043121	/nfs/dbraw/zinc/04/31/21/205043121.db2.gz	IZXPMKCEKYRZFR-UHFFFAOYSA-N	0	0	363.333	2.158	1	10		FECFRN
CN(C)c1ccc([C@H]2SCCC(=O)N2NC(=O)c2ccncc2)cc1	ZINC000084635378	205658000	/nfs/dbraw/zinc/65/80/00/205658000.db2.gz	QQDFVVYYUZHBIJ-GOSISDBHSA-N	0	0	356.451	2.457	1	10		FECFRN
COc1cc(N=CC2C(=O)OC(C)(C)OC2=O)c(OC)c(C)c1OC	ZINC000102977073	209243347	/nfs/dbraw/zinc/24/33/47/209243347.db2.gz	XEJYFBSURMXZJO-UHFFFAOYSA-N	0	0	351.355	2.153	1	10		FECFRN
COCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(N2CCCCC2)cc1	ZINC000095566870	132215535	/nfs/dbraw/zinc/21/55/35/132215535.db2.gz	QIIFNWCDGKRBKU-IHPCNDPISA-N	0	0	373.497	2.459	3	10		FECFRN
Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2cc3c(cc21)OCO3	ZINC000036338808	208154972	/nfs/dbraw/zinc/15/49/72/208154972.db2.gz	GZLIBUFWDADIDU-WCIBSUBMSA-N	0	0	352.375	2.281	1	10		FECFRN
CCN1C(=O)C(=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)C(=O)N(CC)C1=S	ZINC000013487543	207463613	/nfs/dbraw/zinc/46/36/13/207463613.db2.gz	KYORFUQOULAHND-UHFFFAOYSA-N	0	0	372.406	2.455	1	10		FECFRN
COc1ccc(-n2c(=O)[nH]nc2Sc2ncc([N+](=O)[O-])s2)cc1	ZINC000040891620	208273800	/nfs/dbraw/zinc/27/38/00/208273800.db2.gz	WNZBZRGIDSIFBN-UHFFFAOYSA-N	0	0	351.369	2.085	1	10		FECFRN
CNC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H]2N(C)c3ccccc3C(=O)N12	ZINC000096940372	132226555	/nfs/dbraw/zinc/22/65/55/132226555.db2.gz	CSPWSJSHHJYPEZ-YLJYHZDGSA-N	0	0	360.417	2.429	1	10		FECFRN
COC(=O)CNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21	ZINC000169363925	222566146	/nfs/dbraw/zinc/56/61/46/222566146.db2.gz	JVUFPOMZCQWWOS-ZETOZRRWSA-N	0	0	370.327	2.328	1	10		FECFRN
COc1cc(O)c2c(c1)C[C@H](c1ccc(OC)c(O)c1O)[C@@H](OC)C2=O	ZINC000069482243	291051679	/nfs/dbraw/zinc/05/16/79/291051679.db2.gz	UJRUIVUIGZSXOY-CWTRNNRKSA-N	0	0	360.362	2.358	1	10	biogenic,in-vitro	FECFRN
COC(=O)CNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21	ZINC000015952446	207575483	/nfs/dbraw/zinc/57/54/83/207575483.db2.gz	JVUFPOMZCQWWOS-RWSFTLGLSA-N	0	0	370.327	2.328	1	10		FECFRN
CC(C)(C)c1cc(I)c(O)c(Cn2cnnn2)c1	ZINC000027754564	207939439	/nfs/dbraw/zinc/93/94/39/207939439.db2.gz	CYMFGRXZNSLHDM-UHFFFAOYSA-N	0	0	358.183	2.329	1	10		FECFRN
O=C1c2ccccc2C(=O)c2c(NCCN3CCC[C@H]3CO)cccc21	ZINC000040567898	208257582	/nfs/dbraw/zinc/25/75/82/208257582.db2.gz	YZAUGTZIQSGILV-AWEZNQCLSA-N	0	0	350.418	2.331	1	10		FECFRN
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O)c(O)c2)cc(OC)c1O	ZINC000014646683	291051340	/nfs/dbraw/zinc/05/13/40/291051340.db2.gz	VVACDMRLZWJKNW-UONOGXRCSA-N	0	0	374.389	2.395	1	10	biogenic,in-vitro	FECFRN
COc1ccc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc1	ZINC000001357207	536680150	/nfs/dbraw/zinc/68/01/50/536680150.db2.gz	VOOJGSHYFOWEOV-UHFFFAOYSA-N	0	0	365.437	2.179	3	10		FECFRN
COc1ccccc1-n1c(=O)[nH]nc1Sc1ncc([N+](=O)[O-])s1	ZINC000040894315	208275123	/nfs/dbraw/zinc/27/51/23/208275123.db2.gz	WPXBDBHYTQROJA-UHFFFAOYSA-N	0	0	351.369	2.085	1	10		FECFRN
CC(C)=CC[C@@]12O[C@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O	ZINC000085592771	291048718	/nfs/dbraw/zinc/04/87/18/291048718.db2.gz	DTTHOXCGRDNGCY-PMACEKPBSA-N	0	0	358.390	2.245	1	10	biogenic,in-vitro	FECFRN
O=C1c2c3ccccc3n(CCO)c2C(=O)c2c3ccccc3[n+]([O-])cc21	ZINC000084758951	221730435	/nfs/dbraw/zinc/73/04/35/221730435.db2.gz	WZPBDCGJDOIBRW-UHFFFAOYSA-N	0	0	358.353	2.196	1	10		FECFRN
CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2c2ccccc2)cc1	ZINC000005657979	210632904	/nfs/dbraw/zinc/63/29/04/210632904.db2.gz	HYJQAOIJFRXWEL-OKZBNKHCSA-N	0	0	351.406	2.229	1	10		FECFRN
COC(=O)CNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21	ZINC000059796383	212018527	/nfs/dbraw/zinc/01/85/27/212018527.db2.gz	JVUFPOMZCQWWOS-PGUXBMHVSA-N	0	0	370.327	2.328	1	10		FECFRN
NCC(=O)OCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064454494	212039390	/nfs/dbraw/zinc/03/93/90/212039390.db2.gz	UXQDORMIEPPPPN-UHFFFAOYSA-N	0	0	362.385	2.105	1	10		FECFRN
CC1=C(C(=O)N2CCN(CCO)CC2)Sc2cc(Cl)ccc2N1	ZINC000103220021	222326765	/nfs/dbraw/zinc/32/67/65/222326765.db2.gz	QJIXREXQJCGLET-UHFFFAOYSA-N	0	0	353.875	2.226	1	10		FECFRN
COc1ccc(CC2=[N+](C)CCc3cc(O)c(O)cc32)c(C(=O)[O-])c1OC	ZINC000033832250	291052467	/nfs/dbraw/zinc/05/24/67/291052467.db2.gz	VCQWHPXSYOWHRM-UHFFFAOYSA-O	0	0	372.397	2.043	1	10	biogenic,in-vitro	FECFRN
CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2c2ccccc2)cc1	ZINC000005657985	219692707	/nfs/dbraw/zinc/69/27/07/219692707.db2.gz	HYJQAOIJFRXWEL-RCCFBDPRSA-N	0	0	351.406	2.229	1	10		FECFRN
CN(C)c1ccc(/C=C2\NC(=O)N(S(=O)(=O)c3ccccc3)C2=O)cc1	ZINC000049808622	221028026	/nfs/dbraw/zinc/02/80/26/221028026.db2.gz	VDOQGVDTJHVIAI-VBKFSLOCSA-N	0	0	371.418	2.034	1	10		FECFRN
COc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1	ZINC000053224609	136124712	/nfs/dbraw/zinc/12/47/12/136124712.db2.gz	CHPZSVIXPWGKFQ-UHFFFAOYSA-N	0	0	353.422	2.348	1	10		FECFRN
COc1ccc([C@H]2Oc3cc(OC)c(O)c(O)c3C(=O)[C@@H]2OC)cc1O	ZINC000069482479	291052429	/nfs/dbraw/zinc/05/24/29/291052429.db2.gz	XSFQCULVQKQHRX-MSOLQXFVSA-N	0	0	362.334	2.152	1	10	biogenic,in-vitro	FECFRN
COc1cc([C@@H]2Oc3cc4ccc(=O)oc4cc3O[C@H]2CO)cc(O)c1O	ZINC000015263907	220150763	/nfs/dbraw/zinc/15/07/63/220150763.db2.gz	VGZRCMZZGCYWKJ-LPHOPBHVSA-N	0	0	372.329	2.086	1	10		FECFRN
COc1ccc2[nH]cc(/C=C3/c4cc(S(N)(=O)=O)ccc4NC3=O)c2c1	ZINC000013538926	220071817	/nfs/dbraw/zinc/07/18/17/220071817.db2.gz	SDSZFWFNRRXLGU-UUASQNMZSA-N	0	0	369.402	2.317	1	10		FECFRN
COC(=O)CNC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21	ZINC000169363924	206253241	/nfs/dbraw/zinc/25/32/41/206253241.db2.gz	JVUFPOMZCQWWOS-JRPNMDOOSA-N	0	0	370.327	2.328	3	10		FECFRN
COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1OC	ZINC000003815016	204111772	/nfs/dbraw/zinc/11/17/72/204111772.db2.gz	LRGMTNWEQDFLBH-UHFFFAOYSA-N	0	0	354.414	2.151	1	10		FECFRN
CCCn1c2[nH]c(-c3ccc(N(C)C)cc3)nc2c(=O)n(CCC)c1=O	ZINC000029322788	204897677	/nfs/dbraw/zinc/89/76/77/204897677.db2.gz	RBGRULNDEDUAGX-UHFFFAOYSA-N	0	0	355.442	2.439	1	10		FECFRN
CN1CCc2cc(OCCOCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3	ZINC000040848455	205082576	/nfs/dbraw/zinc/08/25/76/205082576.db2.gz	LUIRUBNQVJTQKP-QGZVFWFLSA-N	0	0	371.433	2.238	1	10	in-vivo	FECFRN
CNC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2N(C)c3ccccc3C(=O)N12	ZINC000096940371	536369223	/nfs/dbraw/zinc/36/92/23/536369223.db2.gz	CSPWSJSHHJYPEZ-PXNSSMCTSA-N	0	0	360.417	2.429	1	10		FECFRN
COc1cccc(-n2c(=O)[nH]nc2Sc2ncc([N+](=O)[O-])s2)c1	ZINC000040395227	205069625	/nfs/dbraw/zinc/06/96/25/205069625.db2.gz	GTWSJOWSBPIBAJ-UHFFFAOYSA-N	0	0	351.369	2.085	1	10		FECFRN
COc1cc([C@H]2Oc3ccc4ccc(=O)oc4c3O[C@@H]2CO)cc(O)c1O	ZINC000045288323	205119704	/nfs/dbraw/zinc/11/97/04/205119704.db2.gz	NLDMAZMTDMVVQL-RHSMWYFYSA-N	0	0	372.329	2.086	1	10		FECFRN
O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(F)c(F)c1	ZINC000040395226	208251480	/nfs/dbraw/zinc/25/14/80/208251480.db2.gz	CLMZDOUZGJYFRO-UHFFFAOYSA-N	0	0	357.323	2.355	1	10		FECFRN
O=c1ccc2c(cc(O)c(O)c2-c2c(O)c(O)cc3oc(=O)ccc32)o1	ZINC000015210676	291054927	/nfs/dbraw/zinc/05/49/27/291054927.db2.gz	MFAPGDLENWJYSK-UHFFFAOYSA-N	0	0	354.270	2.389	1	10	biogenic,in-vitro	FECFRN
O=C1c2ccccc2C(=O)c2c(OC[C@H]3CO3)ccc(OC[C@H]3CO3)c21	ZINC000006005543	518202563	/nfs/dbraw/zinc/20/25/63/518202563.db2.gz	TVXSGQKVOUXJCZ-VXGBXAGGSA-N	0	0	352.342	2.017	1	10		FECFRN
COc1ccc(C=CC(=O)OCC(=O)Cc2ccc(O)c(O)c2)cc1O	ZINC000013396837	291052451	/nfs/dbraw/zinc/05/24/51/291052451.db2.gz	BZBZUGSXRITWQR-QPJJXVBHSA-N	0	0	358.346	2.180	1	10	biogenic,in-vitro	FECFRN
CC(=O)NCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2	ZINC000095557729	221960054	/nfs/dbraw/zinc/96/00/54/221960054.db2.gz	NRPQUZCFMRCDRJ-UHFFFAOYSA-N	0	0	361.401	2.321	1	10		FECFRN
Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)NCCCN1CCOCC1)N2	ZINC000015952459	211151105	/nfs/dbraw/zinc/15/11/05/211151105.db2.gz	OXELZNVPSDQLBN-SQGPQFPESA-N	0	0	355.482	2.287	1	10		FECFRN
COc1cc2c(c(O)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	ZINC000001582727	210360378	/nfs/dbraw/zinc/36/03/78/210360378.db2.gz	QCOIAAVYXNEUDX-AWEZNQCLSA-N	0	0	371.389	2.266	1	10		FECFRN
COc1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C	ZINC000028954953	211503475	/nfs/dbraw/zinc/50/34/75/211503475.db2.gz	SLKNSIZGOKRHHJ-MLPAPPSSSA-N	0	0	353.407	2.264	1	10		FECFRN
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O)c(O)c2)cc(O)c1O	ZINC000014646668	291051336	/nfs/dbraw/zinc/05/13/36/291051336.db2.gz	DQYAPSICKNYXBG-QWHCGFSZSA-N	0	0	360.362	2.092	1	10	biogenic,in-vitro	FECFRN
COc1cc(N(C)Cc2cccc3nc(N)nc(N)c23)cc(OC)c1OC	ZINC000013740541	211056579	/nfs/dbraw/zinc/05/65/79/211056579.db2.gz	RJJKDQLFIKMANF-UHFFFAOYSA-N	0	0	369.425	2.456	1	10		FECFRN
COc1cc(C=CC(=O)OCC(=O)Cc2ccc(O)c(O)c2)ccc1O	ZINC000013396840	291050817	/nfs/dbraw/zinc/05/08/17/291050817.db2.gz	AOAGZRJZUKYLHH-QPJJXVBHSA-N	0	0	358.346	2.180	1	10	biogenic,in-vitro	FECFRN
Cc1cc(/N=N/c2ccccc2)c(NC[C@@H](O)[C@@H](O)[C@@H](O)CO)cc1C	ZINC000013118292	220058980	/nfs/dbraw/zinc/05/89/80/220058980.db2.gz	NARUXRZZSJCXFJ-RGFDYMEPSA-N	0	0	359.426	2.206	1	10		FECFRN
Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)NCCCN1CCOCC1)N2	ZINC000015952461	220173003	/nfs/dbraw/zinc/17/30/03/220173003.db2.gz	OXELZNVPSDQLBN-ABSDTBQOSA-N	0	0	355.482	2.287	1	10		FECFRN
COc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1	ZINC000000578178	524430005	/nfs/dbraw/zinc/43/00/05/524430005.db2.gz	MOWGNBXIJRPPMR-UHFFFAOYSA-N	0	0	353.422	2.348	1	10		FECFRN
Nc1ccc(CCn2ncc3c4nc(-c5ccco5)nn4c(N)nc32)cc1	ZINC000013471741	220067809	/nfs/dbraw/zinc/06/78/09/220067809.db2.gz	IBPYIYGEVVBWIO-UHFFFAOYSA-N	0	0	360.381	2.141	1	10		FECFRN
CC1(C)CCC[C@@]23C(=O)O[C@@H](C[C@@H]12)c1cc(C(CO)CO)c(O)c(O)c13	ZINC000038388257	220852002	/nfs/dbraw/zinc/85/20/02/220852002.db2.gz	BOYYOLSOYQRJBH-PJSUUKDQSA-N	0	0	362.422	2.232	1	10		FECFRN
COC(=O)CNC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21	ZINC000059796385	221127864	/nfs/dbraw/zinc/12/78/64/221127864.db2.gz	JVUFPOMZCQWWOS-ZIBATOQPSA-N	0	0	370.327	2.328	3	10		FECFRN