smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000008688078	562953695	/nfs/dbraw/zinc/95/36/95/562953695.db2.gz	QDXHNMWBUFKVKV-WDUBJYCISA-N	1	1	463.575	2.222	3	30		JEEFMO
N#Cc1ncnc2c1ncn2C[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000022937569	563019036	/nfs/dbraw/zinc/01/90/36/563019036.db2.gz	KDUZGAXQXAUBIR-JOCHJYFZSA-N	1	1	453.550	2.466	1	30		JEEFMO
CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])[NH2+]C[C@@H]([NH3+])CS	ZINC000036330327	563125886	/nfs/dbraw/zinc/12/58/86/563125886.db2.gz	XCASJHOUQCCHSR-VOFPXKNKSA-N	1	1	498.759	2.113	1	30		JEEFMO
Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CC[NH+](CCO)CC1	ZINC000040379779	563137405	/nfs/dbraw/zinc/13/74/05/563137405.db2.gz	QHAHIGAQWUSAND-FJEPWZHXSA-N	1	1	489.559	2.283	1	30		JEEFMO
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+](CCO)CCO	ZINC000040430827	563143739	/nfs/dbraw/zinc/14/37/39/563143739.db2.gz	CYHDOETYGLKIAA-OQBIKMBDSA-N	1	1	487.354	2.245	1	30		JEEFMO
N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000014949334	563006963	/nfs/dbraw/zinc/00/69/63/563006963.db2.gz	BLQSJTWUUQHVBT-GOTSBHOMSA-N	1	1	481.547	2.430	1	30		JEEFMO
N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCC[NH+]3CCOCC3)cc1NC(=O)N2	ZINC000028826297	563082422	/nfs/dbraw/zinc/08/24/22/563082422.db2.gz	FTBHEKWEEVJBJJ-UPHRSURJSA-N	1	1	466.498	2.421	1	30		JEEFMO
N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCO[NH+]=C(N)N	ZINC000029043616	563091992	/nfs/dbraw/zinc/09/19/92/563091992.db2.gz	BDEWRWPGOLOTND-UHFFFAOYSA-N	1	1	452.412	2.114	1	30		JEEFMO
COc1nc2c(CC[N@@H+]3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F	ZINC000045302730	563186750	/nfs/dbraw/zinc/18/67/50/563186750.db2.gz	XXOKHJCIWLQCAX-RBBKRZOGSA-N	1	1	493.539	2.188	1	30		JEEFMO
COc1nc2c(CC[N@H+]3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F	ZINC000045302730	563186752	/nfs/dbraw/zinc/18/67/52/563186752.db2.gz	XXOKHJCIWLQCAX-RBBKRZOGSA-N	1	1	493.539	2.188	1	30		JEEFMO
CCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CC[NH+](C)CC3)C1=O)CCO2	ZINC000040901244	563154849	/nfs/dbraw/zinc/15/48/49/563154849.db2.gz	XARZDOMMXPFIPT-NJNXFGOHSA-N	1	1	457.575	2.254	1	30		JEEFMO
COc1nc2c(CC[N@@H+]3CC[C@H](NCc4cc5c(c(C#N)c4)OCC5)[C@H](O)C3)ccnc2cc1F	ZINC000045162479	563172917	/nfs/dbraw/zinc/17/29/17/563172917.db2.gz	JXJGYIRCWINEBP-JTHBVZDNSA-N	1	1	477.540	2.352	1	30		JEEFMO
COc1nc2c(CC[N@H+]3CC[C@H](NCc4cc5c(c(C#N)c4)OCC5)[C@H](O)C3)ccnc2cc1F	ZINC000045162479	563172918	/nfs/dbraw/zinc/17/29/18/563172918.db2.gz	JXJGYIRCWINEBP-JTHBVZDNSA-N	1	1	477.540	2.352	1	30		JEEFMO
COc1nc2c(CC[N@@H+]3CC[C@@H](NCc4cc5c(c(C#N)c4)OCC5)[C@@H](O)C3)ccnc2cc1F	ZINC000059686597	563209132	/nfs/dbraw/zinc/20/91/32/563209132.db2.gz	JXJGYIRCWINEBP-GGAORHGYSA-N	1	1	477.540	2.352	1	30		JEEFMO
COc1nc2c(CC[N@H+]3CC[C@@H](NCc4cc5c(c(C#N)c4)OCC5)[C@@H](O)C3)ccnc2cc1F	ZINC000059686597	563209133	/nfs/dbraw/zinc/20/91/33/563209133.db2.gz	JXJGYIRCWINEBP-GGAORHGYSA-N	1	1	477.540	2.352	1	30		JEEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1	ZINC000028457891	563064310	/nfs/dbraw/zinc/06/43/10/563064310.db2.gz	PGRFMNLBCCYOON-DQEYMECFSA-N	1	1	486.620	2.078	1	30		JEEFMO
CCCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCC[NH+]3CCN(C)CC3)C1=O)CCO2	ZINC000045495139	563195449	/nfs/dbraw/zinc/19/54/49/563195449.db2.gz	VQCRADFYXYZCIN-NJNXFGOHSA-N	1	1	457.575	2.254	1	30		JEEFMO
C=C1C[C@@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)OC1=O	ZINC000013724975	562984771	/nfs/dbraw/zinc/98/47/71/562984771.db2.gz	AYJLAUNORPKULA-NOJKVUSZSA-N	1	1	453.535	2.213	1	30		JEEFMO
COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](CNCc4cc(C#N)c5c(c4)OCCO5)C3)c2n1	ZINC000045231246	563181339	/nfs/dbraw/zinc/18/13/39/563181339.db2.gz	VVJICEFEIGKXFC-PGRDOPGGSA-N	1	1	493.539	2.045	1	30		JEEFMO
COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](CNCc4cc(C#N)c5c(c4)OCCO5)C3)c2n1	ZINC000045231246	563181340	/nfs/dbraw/zinc/18/13/40/563181340.db2.gz	VVJICEFEIGKXFC-PGRDOPGGSA-N	1	1	493.539	2.045	1	30		JEEFMO
C=CCC(=O)N[C@@H]1CC[N@@H+](C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1	ZINC000045301398	563185784	/nfs/dbraw/zinc/18/57/84/563185784.db2.gz	MPIPSUANCZTOSU-YADHBBJMSA-N	1	1	457.596	2.005	1	30		JEEFMO
C=CCC(=O)N[C@@H]1CC[N@H+](C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1	ZINC000045301398	563185785	/nfs/dbraw/zinc/18/57/85/563185785.db2.gz	MPIPSUANCZTOSU-YADHBBJMSA-N	1	1	457.596	2.005	1	30		JEEFMO
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@H+]1CCCC[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026189747	563024312	/nfs/dbraw/zinc/02/43/12/563024312.db2.gz	ZJGOPHCTTVSBRX-GTAWCEEGSA-N	1	1	469.673	2.258	1	30		JEEFMO
CC(C)(C)c1ccc(C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OCc2ccccc2)cc1	ZINC000028383177	563062985	/nfs/dbraw/zinc/06/29/85/563062985.db2.gz	PFFDGZIFOXKUMB-VXKWHMMOSA-N	1	1	467.614	2.136	1	30		JEEFMO
N#Cc1ccc(NCC(F)(F)c2ccc(Cl)cn2)c(F)c1CC(=O)NCCO[NH+]=C(N)N	ZINC000029043701	563092041	/nfs/dbraw/zinc/09/20/41/563092041.db2.gz	AQIFKANZGLKNHD-UHFFFAOYSA-N	1	1	469.855	2.023	1	30		JEEFMO
N#Cc1ncnc2c1ncn2C[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000022937566	563019024	/nfs/dbraw/zinc/01/90/24/563019024.db2.gz	KDUZGAXQXAUBIR-QFIPXVFZSA-N	1	1	453.550	2.466	1	30		JEEFMO
C[NH+](C)CCNC(=O)c1ccc(CN=Nc2ncnc3c2cnn3-c2cccc3nc[nH]c32)cc1	ZINC000026248886	563024425	/nfs/dbraw/zinc/02/44/25/563024425.db2.gz	QNUBZASKWDMCAQ-PNQUVVCRSA-N	1	1	468.525	2.429	1	30		JEEFMO
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CC/C=C/[C@@H]([NH3+])CS	ZINC000026185209	563024019	/nfs/dbraw/zinc/02/40/19/563024019.db2.gz	OWOCWLIZBKHRRB-YBZFVJQSSA-N	1	1	481.684	2.123	1	30		JEEFMO
C=CCC(=O)N[C@H]1CC[N@@H+](C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1	ZINC000045301400	563185754	/nfs/dbraw/zinc/18/57/54/563185754.db2.gz	MPIPSUANCZTOSU-VXKWHMMOSA-N	1	1	457.596	2.005	1	30		JEEFMO
C=CCC(=O)N[C@H]1CC[N@H+](C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1	ZINC000045301400	563185755	/nfs/dbraw/zinc/18/57/55/563185755.db2.gz	MPIPSUANCZTOSU-VXKWHMMOSA-N	1	1	457.596	2.005	1	30		JEEFMO
N#Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3[nH]c(=O)sc32)cc1	ZINC000026942996	563037769	/nfs/dbraw/zinc/03/77/69/563037769.db2.gz	YNXZDSKIECUJBN-UHFFFAOYSA-N	1	1	489.619	2.363	1	30		JEEFMO
C=C1C[C@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)OC1=O	ZINC000013724967	562984785	/nfs/dbraw/zinc/98/47/85/562984785.db2.gz	AYJLAUNORPKULA-NMPOJTJSSA-N	1	1	453.535	2.213	1	30		JEEFMO
N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCO[NH+]=C(N)N	ZINC000029043618	563092058	/nfs/dbraw/zinc/09/20/58/563092058.db2.gz	HUYVUIXCTWXWHV-UHFFFAOYSA-N	1	1	470.402	2.253	1	30		JEEFMO
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@H+]1CC/C=C/[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026252129	563024395	/nfs/dbraw/zinc/02/43/95/563024395.db2.gz	IGMRZKGOYNCNFL-WJVAHIQNSA-N	1	1	467.657	2.034	1	30		JEEFMO
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1ccccc1)[NH2+]C[C@@H]([NH3+])CS	ZINC000036330325	563125900	/nfs/dbraw/zinc/12/59/00/563125900.db2.gz	KHPPZVJYPAXFML-AYWYSENESA-N	1	1	484.732	2.073	1	30		JEEFMO
CN(CN1CC[NH+](C)CC1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	ZINC000040933885	563157063	/nfs/dbraw/zinc/15/70/63/563157063.db2.gz	ZHPLZQUODUBTCW-GOSISDBHSA-N	1	1	450.584	2.076	1	30		JEEFMO
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H]([NH2+]Cc1cccc2cccnc21)C(=O)NO)C(C)(C)C	ZINC000013802388	562994415	/nfs/dbraw/zinc/99/44/15/562994415.db2.gz	DJQJEICJRBFEOV-HLAWJBBLSA-N	1	1	471.602	2.138	1	30		JEEFMO
C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000008035667	562938769	/nfs/dbraw/zinc/93/87/69/562938769.db2.gz	QDXHNMWBUFKVKV-NKAYJWGISA-N	1	1	463.575	2.222	1	30		JEEFMO
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CCCC[C@@H]([NH3+])CS	ZINC000026184838	563023963	/nfs/dbraw/zinc/02/39/63/563023963.db2.gz	PTFRKFXKOLSAQG-HZEGPAAWSA-N	1	1	483.700	2.347	1	30		JEEFMO
C[NH+](C)CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1	ZINC000053296804	563205715	/nfs/dbraw/zinc/20/57/15/563205715.db2.gz	SCUQFNPEPJLVKL-UHFFFAOYSA-N	1	1	474.558	2.004	1	30		JEEFMO