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(C)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1	ZINC000085549790	290952278	/nfs/dbraw/zinc/95/22/78/290952278.db2.gz	MLPNENXKBQQSSB-PXQICXGYSA-N	1	0	339.480	0.976	1	30	biogenic,in-vitro	ECEFRO
N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@H]([NH3+])C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2	ZINC000028462986	202171758	/nfs/dbraw/zinc/17/17/58/202171758.db2.gz	GAWUJFVQGSLSSZ-GMMDDULJSA-N	1	0	331.416	0.273	1	30		ECEFRO
Cn1c2nc(N)c(C[NH3+])c(-c3ccccc3C#N)c2c(=O)n(C)c1=O	ZINC000034658919	202273350	/nfs/dbraw/zinc/27/33/50/202273350.db2.gz	BPVOKDDONNBGTD-UHFFFAOYSA-N	1	0	336.355	0.212	1	30		ECEFRO
CC(C)(CNC(=O)c1ccccn1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000045498182	581094163	/nfs/dbraw/zinc/09/41/63/581094163.db2.gz	XLZNCDQDMHLBED-STQMWFEESA-N	1	0	347.394	0.642	1	30		ECEFRO
CCCC[C@H](CS)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)OC	ZINC000027179056	202152747	/nfs/dbraw/zinc/15/27/47/202152747.db2.gz	BOGNOOSIDVSIHQ-GHMZBOCLSA-N	1	0	332.470	0.434	1	30		ECEFRO
N#Cc1ccc(N)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1C[NH3+]	ZINC000028524586	581096697	/nfs/dbraw/zinc/09/66/97/581096697.db2.gz	JBCPIHCEMGFHQE-UHFFFAOYSA-N	1	0	345.790	0.745	1	30		ECEFRO
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3[NH2+]Cc2ccccc2)nc1	ZINC000101931942	219174287	/nfs/dbraw/zinc/17/42/87/219174287.db2.gz	QRASJFWGSXNPPD-FICVDOATSA-N	1	0	325.372	0.820	1	30		ECEFRO
CC(C)(CC(=O)N1CC=CCC1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049035086	581093249	/nfs/dbraw/zinc/09/32/49/581093249.db2.gz	OYUIBXZMQCSAHT-KBPBESRZSA-N	1	0	336.411	0.996	1	30		ECEFRO
CCCCCCCOCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000066066007	215005694	/nfs/dbraw/zinc/00/56/94/215005694.db2.gz	QKGFRVNZERLSSG-WNRNVDISSA-N	1	0	347.496	0.903	1	30		ECEFRO
C=CCCC[C@@H]([NH3+])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013650113	211598970	/nfs/dbraw/zinc/59/89/70/211598970.db2.gz	WITNLCWKNKSDCC-ZGOQAQPGSA-N	1	0	348.407	0.101	1	30		ECEFRO
Cc1cc(C)[n+](CC(=O)Nc2nnc(S(N)(=O)=O)s2)c(C)c1	ZINC000013804369	581091290	/nfs/dbraw/zinc/09/12/90/581091290.db2.gz	PMXQIBXLHFWGQH-UHFFFAOYSA-O	1	0	342.426	0.037	1	30		ECEFRO
N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@@H]([NH3+])C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2	ZINC000028462990	212619814	/nfs/dbraw/zinc/61/98/14/212619814.db2.gz	GAWUJFVQGSLSSZ-IUIHDFSWSA-N	1	0	331.416	0.273	1	30		ECEFRO
CN(C)C(=O)N1C[C@@H]2C[C@](C)([NH2+]CC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	ZINC000101349627	219123233	/nfs/dbraw/zinc/12/32/33/219123233.db2.gz	LLSCQXDHRRWZJM-KRXQYRFLSA-N	1	0	347.463	0.873	1	30		ECEFRO
C[NH2+][C@@H]1Cn2c3c(c(COC(N)=O)c2[C@H]1O)C(=O)C(OC)=C(C)C3=O	ZINC000003635595	210069351	/nfs/dbraw/zinc/06/93/51/210069351.db2.gz	KEDRKYOEEMEGGD-OQPBUACISA-N	1	0	349.343	0.018	1	30		ECEFRO
C=C(C)[NH2+][C@@H](C(CC)CC)[C@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@H]1O	ZINC000100998423	219113774	/nfs/dbraw/zinc/11/37/74/219113774.db2.gz	USDLLJQVNCUMKA-MQLXINIDSA-N	1	0	326.441	0.638	1	30		ECEFRO
C=CCCC[C@H]([NH3+])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013650112	211598723	/nfs/dbraw/zinc/59/87/23/211598723.db2.gz	WITNLCWKNKSDCC-UOYPZJKHSA-N	1	0	348.407	0.101	1	30		ECEFRO
C=C(C)[NH2+][C@H](C(CC)CC)[C@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@H]1O	ZINC000100998426	219113919	/nfs/dbraw/zinc/11/39/19/219113919.db2.gz	USDLLJQVNCUMKA-RYMFRWLXSA-N	1	0	326.441	0.638	1	30		ECEFRO
CN(C)C(=O)N1C[C@@H]2C[C@H]([NH2+]CC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	ZINC000101349602	219123628	/nfs/dbraw/zinc/12/36/28/219123628.db2.gz	BRAWVUJRLDASDM-XGUBFFRZSA-N	1	0	333.436	0.483	1	30		ECEFRO
COCCN1CC[NH+](CCCN=C(NC#N)c2ccccn2)CC1	ZINC000073197941	216362562	/nfs/dbraw/zinc/36/25/62/216362562.db2.gz	VUNPXDWWANCRLN-UHFFFAOYSA-N	1	0	330.436	0.553	1	30		ECEFRO
CC(C)(CC(=O)N1CCOCC1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049112307	581093215	/nfs/dbraw/zinc/09/32/15/581093215.db2.gz	XALSBOYXAPDLFK-STQMWFEESA-N	1	0	340.399	0.066	1	30		ECEFRO
C=CCCC[C@H]([NH3+])C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049018695	213977311	/nfs/dbraw/zinc/97/73/11/213977311.db2.gz	WITNLCWKNKSDCC-QTUBRAOZSA-N	1	0	348.407	0.101	1	30		ECEFRO
O=C(CCCCCNC(=O)[C@@H]1CC2(C[NH2+]1)SCCS2)NO	ZINC000072104836	216009339	/nfs/dbraw/zinc/00/93/39/216009339.db2.gz	FBXHXMCJSSFWCT-JTQLQIEISA-N	1	0	333.479	0.707	1	30		ECEFRO
C[NH+](C)CCn1ccc2c1C(=O)c1cnccc1/C2=N/OCCO	ZINC000101418849	219126554	/nfs/dbraw/zinc/12/65/54/219126554.db2.gz	VWJOJJJNQQEDJA-CYVLTUHYSA-N	1	0	328.372	0.750	1	30		ECEFRO
Cc1c2c(c(N)c(C#N)c1C)C(=O)N(CCN1CC[NH2+]CC1)C2=O	ZINC000019367599	212022322	/nfs/dbraw/zinc/02/23/22/212022322.db2.gz	QAAQISIXWJQVCG-UHFFFAOYSA-N	1	0	327.388	0.259	1	30		ECEFRO
C[NH2+][C@H]1[C@H]2O[C@H]3C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@@H]1O)[C@@]21CO1	ZINC000028020248	202164051	/nfs/dbraw/zinc/16/40/51/202164051.db2.gz	LWQUVSAXKUHCOU-OGGOXRPUSA-N	1	0	337.416	0.781	1	30		ECEFRO
CCCC[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OC	ZINC000027179040	202152728	/nfs/dbraw/zinc/15/27/28/202152728.db2.gz	BOGNOOSIDVSIHQ-QWRGUYRKSA-N	1	0	332.470	0.434	1	30		ECEFRO
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3[NH2+]Cc2ccc(F)cc2)nc1	ZINC000101920911	204027283	/nfs/dbraw/zinc/02/72/83/204027283.db2.gz	XJWSRFRYWHJEHD-FICVDOATSA-N	1	0	343.362	0.959	1	30		ECEFRO
CS(=O)(=O)OCCCCCC[NH2+]CCCOS(C)(=O)=O	ZINC000095785105	518172991	/nfs/dbraw/zinc/17/29/91/518172991.db2.gz	AWZADQNSQLGMEV-UHFFFAOYSA-N	1	0	331.456	0.479	1	30		ECEFRO
C=C1[C@@H](O)[C@]23C[C@H]4[C@@H]5[C@]6(C)C[N@H+]4[C@@H]4[C@H]2C[C@H]1[C@H](O)[C@H]3[C@@]45C[C@@H](O)C6	ZINC000095918877	565188905	/nfs/dbraw/zinc/18/89/05/565188905.db2.gz	FJCOIQMSSHLYSS-UFIZTXQGSA-N	1	0	329.440	0.764	1	30	biogenic,in-vitro	ECEFRO
CC(C)(CC(=O)N1CCSC1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049046968	581093342	/nfs/dbraw/zinc/09/33/42/581093342.db2.gz	DGUVLSDWTAPDEH-RYUDHWBXSA-N	1	0	342.440	0.740	1	30		ECEFRO
N#Cc1ccc(C(=O)O[C@@H]2C[NH2+][C@H](C(=O)N3CCSC3)C2)cc1	ZINC000028642452	202174528	/nfs/dbraw/zinc/17/45/28/202174528.db2.gz	VUMQQJSYAXWOAN-KBPBESRZSA-N	1	0	331.397	0.978	1	30		ECEFRO
C=CCn1c2ccccc2n(C(=O)NCCN2CC[NH+](C)CC2)c1=O	ZINC000022939354	212338416	/nfs/dbraw/zinc/33/84/16/212338416.db2.gz	RPAYLRHXLKUSOT-UHFFFAOYSA-N	1	0	343.431	0.794	1	30		ECEFRO
CC[NH+](CC)CCNc1c(C#N)[n+]([O-])c2cc(OC)ccc2[n+]1[O-]	ZINC000101322209	219121411	/nfs/dbraw/zinc/12/14/11/219121411.db2.gz	WXQFPXUVUTXMOV-UHFFFAOYSA-N	1	0	331.376	0.741	1	30		ECEFRO
NC(=[NH2+])NN=Cc1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1	ZINC000040894467	213396812	/nfs/dbraw/zinc/39/68/12/213396812.db2.gz	LCOVEKMKYAKULE-QGMBQPNBSA-N	1	0	326.316	0.857	1	30		ECEFRO
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCC[NH+](C)C	ZINC000072323515	216151442	/nfs/dbraw/zinc/15/14/42/216151442.db2.gz	VEXQOQHTBXZRKZ-UHFFFAOYSA-N	1	0	343.387	0.762	2	30		ECEFRO
CC(C)CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1	ZINC000040763997	213384209	/nfs/dbraw/zinc/38/42/09/213384209.db2.gz	ZEWXXEUAVKHIRV-JTQLQIEISA-N	1	0	325.438	0.910	1	30		ECEFRO
CN(C)C(=O)N1C[C@@H]2C[C@@](C)([NH2+]CC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	ZINC000101349629	219123624	/nfs/dbraw/zinc/12/36/24/219123624.db2.gz	LLSCQXDHRRWZJM-JTOWHCCKSA-N	1	0	347.463	0.873	1	30		ECEFRO
Cc1cc(C)[n+](CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1	ZINC000013804308	581091359	/nfs/dbraw/zinc/09/13/59/581091359.db2.gz	OCAJSAPHBSQOSN-UHFFFAOYSA-O	1	0	348.448	0.863	1	30		ECEFRO
C[NH+](C)CCn1cc2c(c1)/C(=N\OCCO)c1ccncc1C2=O	ZINC000101098905	219116422	/nfs/dbraw/zinc/11/64/22/219116422.db2.gz	KGKIRSUYGLRARJ-MNDPQUGUSA-N	1	0	328.372	0.750	1	30		ECEFRO
CN(C)C(=O)N1C[C@@H]2C[C@@H]([NH2+]CC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	ZINC000101349625	219123405	/nfs/dbraw/zinc/12/34/05/219123405.db2.gz	BRAWVUJRLDASDM-YJNKXOJESA-N	1	0	333.436	0.483	1	30		ECEFRO
NC(=[NH2+])N1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000026254115	212512455	/nfs/dbraw/zinc/51/24/55/212512455.db2.gz	MPNBVZQDJPWSKD-SOYSOZQHSA-N	1	0	331.372	0.182	1	30		ECEFRO
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3[NH2+]CCc2ccccc2)nc1	ZINC000101929005	219173868	/nfs/dbraw/zinc/17/38/68/219173868.db2.gz	SBMFEPZMNRUOLF-ZSHCYNCHSA-N	1	0	339.399	0.863	1	30		ECEFRO
CCCC[NH2+][C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC	ZINC000040865171	213395252	/nfs/dbraw/zinc/39/52/52/213395252.db2.gz	UNLPCLAWICVHGV-NEPJUHHUSA-N	1	0	331.413	0.344	1	30		ECEFRO
C[NH2+][C@@H]1Cn2c3c(c(COC(N)=O)c2[C@@H]1O)C(=O)C(OC)=C(C)C3=O	ZINC000003635594	210069014	/nfs/dbraw/zinc/06/90/14/210069014.db2.gz	KEDRKYOEEMEGGD-AMIZOPFISA-N	1	0	349.343	0.018	1	30		ECEFRO
CCCC[C@@H](CS)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)OC	ZINC000027179051	212549155	/nfs/dbraw/zinc/54/91/55/212549155.db2.gz	BOGNOOSIDVSIHQ-WDEREUQCSA-N	1	0	332.470	0.434	1	30		ECEFRO