smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)[C@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C1	ZINC000004084914	557511582	/nfs/dbraw/zinc/51/15/82/557511582.db2.gz	NNDFFLFUGPXXIM-ZKVMMLQSSA-N	0	3	405.535	2.787	40	30		HFEBHN
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCN(C)CC2)[C@@H](C)C1	ZINC000253568093	569317944	/nfs/dbraw/zinc/31/79/44/569317944.db2.gz	KVOZOKHNJRRHAW-GJZGRUSLSA-N	0	3	423.539	2.897	40	30		HFEBHN
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN(C)C)o3)cc2)C1	ZINC000036627919	569211122	/nfs/dbraw/zinc/21/11/22/569211122.db2.gz	INQVLAQVFUHPAB-OAHLLOKOSA-N	0	3	417.535	2.607	40	30		HFEBHN
CN(C)CCNc1nc(C(F)(F)F)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1	ZINC000328966515	571304674	/nfs/dbraw/zinc/30/46/74/571304674.db2.gz	CMFCFNQIOVGRBJ-UHFFFAOYSA-N	0	3	412.313	3.464	40	30		HFEBHN
CN(C)CCNc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1	ZINC000328966515	571304676	/nfs/dbraw/zinc/30/46/76/571304676.db2.gz	CMFCFNQIOVGRBJ-UHFFFAOYSA-N	0	3	412.313	3.464	40	30		HFEBHN
N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000104286286	559159860	/nfs/dbraw/zinc/15/98/60/559159860.db2.gz	GQWCRHUVCJUWCU-KFFOMANRSA-N	0	3	416.470	2.606	40	30		HFEBHN
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCN(C)CC2)CC1	ZINC000059489995	568707942	/nfs/dbraw/zinc/70/79/42/568707942.db2.gz	QKOOMVXFAZQGDO-UHFFFAOYSA-N	0	3	409.512	2.509	40	30		HFEBHN
CC(=O)/C(=C\c1ccc(/C=C(/C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C	ZINC000001584692	557274125	/nfs/dbraw/zinc/27/41/25/557274125.db2.gz	SCYAPUUTFKHZBE-KBNZVFGVSA-N	0	3	412.530	2.673	40	30		HFEBHN
CCOC(=O)[C@@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C1	ZINC000004088313	557512303	/nfs/dbraw/zinc/51/23/03/557512303.db2.gz	MRCZGRKLFRRWMY-YPLUFQGESA-N	0	3	405.535	2.789	40	30		HFEBHN
CC(=O)/C(=C/c1ccc(/C=C(/C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C	ZINC000001584694	557274185	/nfs/dbraw/zinc/27/41/85/557274185.db2.gz	SCYAPUUTFKHZBE-BMJUYKDLSA-N	0	3	412.530	2.673	40	30		HFEBHN
Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=S)Nc2ccc(F)cc2)n1	ZINC000014156529	558625732	/nfs/dbraw/zinc/62/57/32/558625732.db2.gz	RSCJWISOKBNSBY-UHFFFAOYSA-N	0	3	412.498	2.953	40	30		HFEBHN
CC(C)(O)C#Cc1ccc(C[N@@H+]2CC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc1	ZINC000019080858	569017725	/nfs/dbraw/zinc/01/77/25/569017725.db2.gz	YFSNGQASNUYADN-NRFANRHFSA-N	0	3	414.509	2.944	40	30		HFEBHN
CC(C)(O)C#Cc1ccc(C[N@H+]2CC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc1	ZINC000019080858	569017726	/nfs/dbraw/zinc/01/77/26/569017726.db2.gz	YFSNGQASNUYADN-NRFANRHFSA-N	0	3	414.509	2.944	40	30		HFEBHN
CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C	ZINC000104233168	559159308	/nfs/dbraw/zinc/15/93/08/559159308.db2.gz	SCYAPUUTFKHZBE-YHARCJFQSA-N	0	3	412.530	2.673	40	30		HFEBHN
CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]32)CC1	ZINC000004086440	569321411	/nfs/dbraw/zinc/32/14/11/569321411.db2.gz	FYSKYOJRRBPEMJ-SYNBWIPHSA-N	0	3	405.535	2.789	40	30		HFEBHN
C=CCN(c1ccc(C(=O)NC2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224378646	559229544	/nfs/dbraw/zinc/22/95/44/559229544.db2.gz	POEOANQNPDCYNR-UHFFFAOYSA-N	0	3	413.543	2.892	40	30		HFEBHN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCN(C)CC2)[C@@H](C)C1	ZINC000253568092	569317960	/nfs/dbraw/zinc/31/79/60/569317960.db2.gz	KVOZOKHNJRRHAW-CABCVRRESA-N	0	3	423.539	2.897	40	30		HFEBHN
CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)CC1	ZINC000004086432	569321469	/nfs/dbraw/zinc/32/14/69/569321469.db2.gz	FYSKYOJRRBPEMJ-VMOSYGLWSA-N	0	3	405.535	2.789	40	30		HFEBHN
N#Cc1cccc(CN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CC3CCCCC3)nn2)c1	ZINC000067899023	291227480	/nfs/dbraw/zinc/22/74/80/291227480.db2.gz	FGCDGKAXZVGIBL-MYDTUXCISA-N	0	3	407.518	2.770	40	30	biogenic,in-vitro	HFEBHN
C=CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224479789	559239161	/nfs/dbraw/zinc/23/91/61/559239161.db2.gz	XPTCVSRHQBFQFW-UHFFFAOYSA-N	0	3	415.559	2.663	40	30		HFEBHN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCN(C)CC2)[C@H](C)C1	ZINC000059490000	568708095	/nfs/dbraw/zinc/70/80/95/568708095.db2.gz	KVOZOKHNJRRHAW-HUUCEWRRSA-N	0	3	423.539	2.897	40	30		HFEBHN
C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCN(C)CC1	ZINC000059490001	568708015	/nfs/dbraw/zinc/70/80/15/568708015.db2.gz	KVOZOKHNJRRHAW-LSDHHAIUSA-N	0	3	423.539	2.897	40	30		HFEBHN
C#CCNC(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)N1	ZINC000049171777	518284351	/nfs/dbraw/zinc/28/43/51/518284351.db2.gz	MFYYWYIXUBMMSK-PMACEKPBSA-N	0	3	403.530	2.774	40	30	biogenic,in-vitro	HFEBHN
CN1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)CC1	ZINC000059489989	568708088	/nfs/dbraw/zinc/70/80/88/568708088.db2.gz	FUKDYPZHNPZZEI-UHFFFAOYSA-N	0	3	409.512	2.653	40	30		HFEBHN
C=CCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000019562110	569018159	/nfs/dbraw/zinc/01/81/59/569018159.db2.gz	IYUFZERJXMEKAW-RCZVLFRGSA-N	0	3	419.525	2.544	40	30		HFEBHN
CCN(CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000017129159	558823435	/nfs/dbraw/zinc/82/34/35/558823435.db2.gz	HNKZFUVSYRTEPF-XLBRYUSPSA-N	0	3	409.629	2.601	40	30		HFEBHN
C#CCOc1ccc(CN2CCC[C@H](Cn3nnc(-c4ccccn4)n3)C2)cc1OC	ZINC000019550161	569018127	/nfs/dbraw/zinc/01/81/27/569018127.db2.gz	BYFBXYMKASNOLX-IBGZPJMESA-N	0	3	418.501	2.668	40	30		HFEBHN
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCCN1CCOCC1)C2	ZINC000049171830	519283148	/nfs/dbraw/zinc/28/31/48/519283148.db2.gz	HOTOJZPGHJFMGF-VXKWHMMOSA-N	0	3	424.589	2.877	40	30	biogenic,in-vitro	HFEBHN
CCN(CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000104221044	559159139	/nfs/dbraw/zinc/15/91/39/559159139.db2.gz	HNKZFUVSYRTEPF-JPYULTFVSA-N	0	3	409.629	2.601	40	30		HFEBHN
CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1	ZINC000004086443	569321396	/nfs/dbraw/zinc/32/13/96/569321396.db2.gz	FYSKYOJRRBPEMJ-FXSVLNLJSA-N	0	3	405.535	2.789	40	30		HFEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCCNC(C)=O)C2	ZINC000049171690	519347425	/nfs/dbraw/zinc/34/74/25/519347425.db2.gz	AQQPIUQGTPLHBE-SFTDATJTSA-N	0	3	408.546	2.518	40	30	biogenic,in-vitro	HFEBHN
CCN(CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000017129156	558823464	/nfs/dbraw/zinc/82/34/64/558823464.db2.gz	HNKZFUVSYRTEPF-ODBJKWOFSA-N	0	3	409.629	2.601	40	30		HFEBHN
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCN(C)CC1	ZINC000059489984	568707984	/nfs/dbraw/zinc/70/79/84/568707984.db2.gz	ANJXPHXHUHARNY-UHFFFAOYSA-N	0	3	411.528	2.899	40	30		HFEBHN
CC(C)(O)C#Cc1ccc(C[N@@H+]2CC[C@@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc1	ZINC000019080855	569017551	/nfs/dbraw/zinc/01/75/51/569017551.db2.gz	YFSNGQASNUYADN-OAQYLSRUSA-N	0	3	414.509	2.944	40	30		HFEBHN
CC(C)(O)C#Cc1ccc(C[N@H+]2CC[C@@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc1	ZINC000019080855	569017552	/nfs/dbraw/zinc/01/75/52/569017552.db2.gz	YFSNGQASNUYADN-OAQYLSRUSA-N	0	3	414.509	2.944	40	30		HFEBHN
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN(C)C)o3)cc2)C1	ZINC000036627922	569211128	/nfs/dbraw/zinc/21/11/28/569211128.db2.gz	INQVLAQVFUHPAB-HNNXBMFYSA-N	0	3	417.535	2.607	40	30		HFEBHN
CCOC(=O)[C@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C1	ZINC000004088328	557512317	/nfs/dbraw/zinc/51/23/17/557512317.db2.gz	MRCZGRKLFRRWMY-REVDCZTESA-N	0	3	405.535	2.789	40	30		HFEBHN
CN(C[C@@H](O)c1ccc(O)cc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21	ZINC000012864551	558481566	/nfs/dbraw/zinc/48/15/66/558481566.db2.gz	SIRZFYZVVVSIKU-XWAVVWGJSA-N	0	3	415.530	2.884	40	30		HFEBHN
CCOC(=O)[C@@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1	ZINC000012882869	560788318	/nfs/dbraw/zinc/78/83/18/560788318.db2.gz	NNDFFLFUGPXXIM-CWCNZBRYSA-N	0	3	405.535	2.787	40	30		HFEBHN
C=CCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000019562107	569018205	/nfs/dbraw/zinc/01/82/05/569018205.db2.gz	IYUFZERJXMEKAW-RDGATRHJSA-N	0	3	419.525	2.544	40	30		HFEBHN
N#Cc1cccc(CNC[C@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)c1	ZINC000096269335	291227509	/nfs/dbraw/zinc/22/75/09/291227509.db2.gz	HKNYBRUTBIHOAG-IBGZPJMESA-N	0	3	402.454	2.882	40	30	biogenic,in-vitro	HFEBHN
CCN(CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000008648362	557798238	/nfs/dbraw/zinc/79/82/38/557798238.db2.gz	HNKZFUVSYRTEPF-AVBGCANBSA-N	0	3	409.629	2.601	40	30		HFEBHN
C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000247942775	569315840	/nfs/dbraw/zinc/31/58/40/569315840.db2.gz	IYUFZERJXMEKAW-WIOPSUGQSA-N	0	3	419.525	2.544	40	30		HFEBHN
C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000247942772	559275060	/nfs/dbraw/zinc/27/50/60/559275060.db2.gz	IYUFZERJXMEKAW-DHLKQENFSA-N	0	3	419.525	2.544	40	30		HFEBHN
CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1	ZINC000006623683	560632055	/nfs/dbraw/zinc/63/20/55/560632055.db2.gz	WNPHQPQTIHYUDG-RZAOMFONSA-N	0	3	405.535	2.787	40	30		HFEBHN
CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)CC1	ZINC000006623682	560632111	/nfs/dbraw/zinc/63/21/11/560632111.db2.gz	WNPHQPQTIHYUDG-WVLFGZBWSA-N	0	3	405.535	2.787	40	30		HFEBHN
C=CCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCC=C)ccc3o2)cc1	ZINC000036646482	518951070	/nfs/dbraw/zinc/95/10/70/518951070.db2.gz	UWQZRZUXIFGRDP-UHFFFAOYSA-N	0	3	419.485	2.923	40	30		HFEBHN
CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1	ZINC000004086446	569321401	/nfs/dbraw/zinc/32/14/01/569321401.db2.gz	FYSKYOJRRBPEMJ-PLFDUVPRSA-N	0	3	405.535	2.789	40	30		HFEBHN
CCOC(=O)[C@@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C1	ZINC000004084912	557511552	/nfs/dbraw/zinc/51/15/52/557511552.db2.gz	NNDFFLFUGPXXIM-ZKYPWOLMSA-N	0	3	405.535	2.787	40	30		HFEBHN
CCOC(=O)[C@H]1CCCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1	ZINC000012882876	560788327	/nfs/dbraw/zinc/78/83/27/560788327.db2.gz	NNDFFLFUGPXXIM-JXOVLVCBSA-N	0	3	405.535	2.787	40	30		HFEBHN
C#CCOc1cccc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2cnc(OC)nc2OC)c1	ZINC000019594737	569018138	/nfs/dbraw/zinc/01/81/38/569018138.db2.gz	PHMHSHGWDKJKEI-QRQCMCJISA-N	0	3	423.513	2.626	40	30		HFEBHN