smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H]1CC(=CN(C)C)C(SC)=[N+]1C(=O)OCc1ccccc1	ZINC000001653529	204015735	/nfs/dbraw/zinc/01/57/35/204015735.db2.gz	WQJZNXPJAHDUBL-OAHLLOKOSA-N	1	0	363.459	2.488	1	30		FEEFRO
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3([NH3+])CCOCC3)cc2)cc1	ZINC000143159172	206137662	/nfs/dbraw/zinc/13/76/62/206137662.db2.gz	NNUFRZJZOXVZIT-FQEVSTJZSA-N	1	0	374.444	2.284	1	30		FEEFRO
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(C[N@@H+](CCO)C1)[C@H]2C[C@H]3O	ZINC000169312937	206250073	/nfs/dbraw/zinc/25/00/73/206250073.db2.gz	ALOGHCORLIBWQH-AEFRDVJXSA-N	1	0	359.510	2.393	1	30		FEEFRO
CC[NH+](CC)CCCNC1=C(N(C)C(C)=O)C(=O)c2ccccc2C1=O	ZINC000169341366	206251801	/nfs/dbraw/zinc/25/18/01/206251801.db2.gz	BFRXUYUSNFNDHS-UHFFFAOYSA-N	1	0	357.454	2.077	1	30		FEEFRO
CCCC[N@+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000306122707	553748336	/nfs/dbraw/zinc/74/83/36/553748336.db2.gz	YBCNXCRZPWQOBR-LYESDBMTSA-N	1	0	360.474	2.233	2	30		FEEFRO
NS(=O)(=O)c1ccc(NC(=[NH2+])N2Cc3cccc4c3[C@H](CCC4)C2)cc1	ZINC000053271663	205192313	/nfs/dbraw/zinc/19/23/13/205192313.db2.gz	PFHLYEMRFUPYKK-OAHLLOKOSA-N	1	0	370.478	2.216	1	30		FEEFRO
CC(C)(CCn1cnc(-c2cccnc2)c1)[NH2+]CC(=O)N1CCC[C@H]1C#N	ZINC000034874010	204982961	/nfs/dbraw/zinc/98/29/61/204982961.db2.gz	AEOKIJDXJROCJQ-KRWDZBQOSA-N	1	0	366.469	2.218	1	30		FEEFRO
Cc1nn2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1	ZINC000072114321	205469446	/nfs/dbraw/zinc/46/94/46/205469446.db2.gz	IHGNUNALMOUXLG-MDZDMXLPSA-N	1	0	350.422	2.494	1	30	in-vivo	FEEFRO
C#CC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000027517627	717114476	/nfs/dbraw/zinc/11/44/76/717114476.db2.gz	CHIUBJVMSXBOBQ-HWHTXHROSA-N	1	0	373.476	2.241	1	30		FEEFRO
C=C[C@@]1(O)C[N@+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000473235022	717182859	/nfs/dbraw/zinc/18/28/59/717182859.db2.gz	IZVCYXSDMHNQHO-XZQHUNLGSA-N	1	0	355.458	2.433	1	30		FEEFRO
CO[C@H](C[C@H](CC[N@@H+]1CCC[C@@H](CO)C1)C(=O)NO)c1ccc(F)cc1	ZINC000064528220	205299490	/nfs/dbraw/zinc/29/94/90/205299490.db2.gz	NGWBJDOGQSUINS-UWWQBHOKSA-N	1	0	368.449	2.119	1	30		FEEFRO
N#Cc1cccc(-c2cc(C(=O)N[C@H]3CCC[NH2+]C3)c(NC(N)=O)s2)c1	ZINC000084708808	205660431	/nfs/dbraw/zinc/66/04/31/205660431.db2.gz	RPNHMRQXEKXDFG-ZDUSSCGKSA-N	1	0	369.450	2.259	1	30		FEEFRO
N#CC[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000253688900	717167930	/nfs/dbraw/zinc/16/79/30/717167930.db2.gz	KVYFZISXHXCPGM-KJWHWGHHSA-N	1	0	374.464	2.131	1	30		FEEFRO
Cc1cc(CN2C[C@H]([NH3+])[C@H](C(=O)[C@@H]3CCC[C@H]3C#N)C2)cc(C)c1C#N	ZINC000028955150	581091332	/nfs/dbraw/zinc/09/13/32/581091332.db2.gz	XFLMPAVFJGLLHK-CUDHKJQZSA-N	1	0	350.466	2.443	1	30		FEEFRO
C#CC[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000253849492	717168612	/nfs/dbraw/zinc/16/86/12/717168612.db2.gz	CHIUBJVMSXBOBQ-DYXDWXSYSA-N	1	0	373.476	2.241	1	30		FEEFRO
Cc1cc2c(cc1C)[n+]([O-])c1cc(NCCC[NH+](C)C)c(C#N)cc1[n+]2[O-]	ZINC000100894242	209218835	/nfs/dbraw/zinc/21/88/35/209218835.db2.gz	ZQNVQGJDVTYNGO-UHFFFAOYSA-N	1	0	365.437	2.112	1	30		FEEFRO
C=C1C[C@@H](c2ccc(NC(N)=[NH2+])cc2)[C@@H](NC(=O)c2ccccc2)C(=O)O1	ZINC000027425498	206751662	/nfs/dbraw/zinc/75/16/62/206751662.db2.gz	DAGLKJZKVSWYJY-DLBZAZTESA-N	1	0	364.405	2.335	1	30		FEEFRO
COC(=O)[C@@H]1CC(=CN(C)C)C(SC)=[N+]1C(=O)OCc1ccccc1	ZINC000005850978	207118761	/nfs/dbraw/zinc/11/87/61/207118761.db2.gz	WQJZNXPJAHDUBL-HNNXBMFYSA-N	1	0	363.459	2.488	1	30		FEEFRO
COc1ccc2[nH]c(S[C@H]3Cc4ccccc4C3=NNC(N)=[NH2+])nc2c1	ZINC000043010173	208298233	/nfs/dbraw/zinc/29/82/33/208298233.db2.gz	RDPXLFXEBSOZHR-IXSYQRGLSA-N	1	0	366.450	2.266	1	30		FEEFRO
N#Cc1ccc(-c2cc(C(=O)N[C@H]3CCC[NH2+]C3)c(NC(N)=O)s2)cc1	ZINC000040891784	211762701	/nfs/dbraw/zinc/76/27/01/211762701.db2.gz	MNFQKQFALPLTFJ-ZDUSSCGKSA-N	1	0	369.450	2.259	1	30		FEEFRO
N#Cc1ccccc1Cn1c(=O)c2sccc2nc1N1CCC[C@@H]([NH3+])C1	ZINC000066101442	136136743	/nfs/dbraw/zinc/13/67/43/136136743.db2.gz	KCZKDUARZRJQHC-OAHLLOKOSA-N	1	0	365.462	2.305	1	30		FEEFRO
C=CCc1cccc(OC)c1OCCCON1C(=N)NC(=[NH2+])NC1(C)C	ZINC000045365301	210047574	/nfs/dbraw/zinc/04/75/74/210047574.db2.gz	CAHKAUXZRFECKF-UHFFFAOYSA-N	1	0	361.446	2.225	1	30		FEEFRO
C=CCOC(=O)[C@H](CCCNC(N)=[NH2+])NCc1ccc2ccccc2c1	ZINC000013440199	211034201	/nfs/dbraw/zinc/03/42/01/211034201.db2.gz	YBCMFFPCSDMOGV-SFHVURJKSA-N	1	0	354.454	2.081	1	30		FEEFRO
C=CCNC(=O)N1CCC[C@@H]([NH+]2CCN(c3ccccc3OC)CC2)C1	ZINC000061688098	132304266	/nfs/dbraw/zinc/30/42/66/132304266.db2.gz	SRLLDUJGSZBTRJ-QGZVFWFLSA-N	1	0	358.486	2.177	3	30		FEEFRO
CCOC[C@@H](COc1ccccc1NC(=O)CC[S+](C)C)OC(C)=O	ZINC000026992783	211457356	/nfs/dbraw/zinc/45/73/56/211457356.db2.gz	KCVXVCVPHGNDOP-HNNXBMFYSA-O	1	0	370.491	2.240	1	30		FEEFRO
C=C1[C@H](O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(C[N@@H+](CC=O)C1)[C@H]2C[C@H]3O	ZINC000014857652	291048308	/nfs/dbraw/zinc/04/83/08/291048308.db2.gz	RFWLUFWNDMEYFX-YZWRWILZSA-N	1	0	359.510	2.392	1	30	biogenic,in-vitro	FEEFRO
N#Cc1ccccc1Cn1c(=O)c(-c2cc[nH]c2)cnc1N1CCC[C@@H]([NH3+])C1	ZINC000038318653	136118871	/nfs/dbraw/zinc/11/88/71/136118871.db2.gz	DIOPTCUEIFYWDJ-GOSISDBHSA-N	1	0	374.448	2.086	1	30		FEEFRO
Cc1cc(CN2C[C@H]([NH3+])[C@H](C(=O)[C@H]3CCC[C@H]3C#N)C2)cc(C)c1C#N	ZINC000028955153	581091260	/nfs/dbraw/zinc/09/12/60/581091260.db2.gz	XFLMPAVFJGLLHK-XEYPJELSSA-N	1	0	350.466	2.443	1	30		FEEFRO
C=C1[C@@H](O)[C@]23CC[C@H]1[C@H](O)[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@H+](CC)C[C@]4(C)CC[C@@H]2OC	ZINC000095912792	291048314	/nfs/dbraw/zinc/04/83/14/291048314.db2.gz	XXZZJNAAUWXZNM-HKJMZRRTSA-N	1	0	373.537	2.446	1	30	biogenic,in-vitro	FEEFRO
C[NH+](C)CCCNc1cc2c(cc1C#N)[n+]([O-])c1cc(Cl)ccc1[n+]2[O-]	ZINC000100896302	222256218	/nfs/dbraw/zinc/25/62/18/222256218.db2.gz	DPMMXHKQCJPXBA-UHFFFAOYSA-N	1	0	371.828	2.148	1	30		FEEFRO
O=C(NO)c1cnc(N2CC[NH+](Cc3ccc4ccccc4c3)CC2)nc1	ZINC000038459310	136118796	/nfs/dbraw/zinc/11/87/96/136118796.db2.gz	XCYPPRCLPXVRLG-UHFFFAOYSA-N	1	0	363.421	2.071	1	30		FEEFRO
C=C1[C@@H](O)[C@@]23C[C@@H]1C(=O)C[C@@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@H+](CC)C[C@]4(C)CC[C@@H]2O	ZINC000085489111	291047815	/nfs/dbraw/zinc/04/78/15/291047815.db2.gz	CBOSLVQFGANWTL-JREIGNCFSA-N	1	0	357.494	2.000	1	30	biogenic,in-vitro	FEEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(c3ccncc3)C2=O)cc1	ZINC000040461526	581101139	/nfs/dbraw/zinc/10/11/39/581101139.db2.gz	KDDZVJQCAMDQTB-HXUWFJFHSA-N	1	0	372.432	2.093	1	30		FEEFRO
N#CC[N@@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000253688909	717168029	/nfs/dbraw/zinc/16/80/29/717168029.db2.gz	KVYFZISXHXCPGM-VKSJBGHESA-N	1	0	374.464	2.131	1	30		FEEFRO
COC(=O)c1cc2c(s1)C(=O)C(Cl)=C([n+]1ccc(C#N)cc1)C2=O	ZINC000084687609	205657885	/nfs/dbraw/zinc/65/78/85/205657885.db2.gz	MHNGMSZXJKXHFA-UHFFFAOYSA-N	1	0	359.770	2.180	1	30		FEEFRO
N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2O[C@H]2CC[NH2+]C2)cn1	ZINC000043059098	208300509	/nfs/dbraw/zinc/30/05/09/208300509.db2.gz	XWBVWQBBHHJLKT-LBPRGKRZSA-N	1	0	358.789	2.386	1	30		FEEFRO
Cc1c(C#N)c2nc3ccccc3n2c(N2CC[C@H]([NH+](C)C)C2)c1CCO	ZINC000053243910	208444241	/nfs/dbraw/zinc/44/42/41/208444241.db2.gz	WLXGZPNQLOLBCI-HNNXBMFYSA-N	1	0	363.465	2.343	1	30		FEEFRO
CC(C)N(Cc1ccc(C#N)cc1)[C@@H]1C[NH2+][C@H](C(=O)N2CCSC2)C1	ZINC000028642584	207970140	/nfs/dbraw/zinc/97/01/40/207970140.db2.gz	MTLKXJKUAPKJHX-ROUUACIJSA-N	1	0	358.511	2.032	1	30		FEEFRO
COc1ccc(CSC(C)(C)[C@H]([NH3+])C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1	ZINC000028566151	581096224	/nfs/dbraw/zinc/09/62/24/581096224.db2.gz	ZLSQWFFXLOFAIF-OFQRWUPVSA-N	1	0	365.474	2.497	1	30		FEEFRO
CCCCCCCCCCn1cc(COC[C@@H]2OC[C@H]([NH3+])[C@H]2O)nn1	ZINC000169344618	222564522	/nfs/dbraw/zinc/56/45/22/222564522.db2.gz	CDPSIMLMULZONU-OKZBNKHCSA-N	1	0	354.495	2.022	1	30		FEEFRO
C#CC[N@@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000253849497	717168844	/nfs/dbraw/zinc/16/88/44/717168844.db2.gz	CHIUBJVMSXBOBQ-MWEILKSESA-N	1	0	373.476	2.241	1	30		FEEFRO
C=CCOc1ccccc1OCC(=O)NCC[NH2+]C[C@@H](O)c1ccccc1	ZINC000040632152	210044539	/nfs/dbraw/zinc/04/45/39/210044539.db2.gz	PZIVLOFLWBFDIS-GOSISDBHSA-N	1	0	370.449	2.070	1	30		FEEFRO
CCOC[C@@H](COc1cccc(NC(=O)CC[S+](C)C)c1)OC(C)=O	ZINC000026992150	211458130	/nfs/dbraw/zinc/45/81/30/211458130.db2.gz	BCJIHYXQCWCVFF-KRWDZBQOSA-O	1	0	370.491	2.240	1	30		FEEFRO
CC(C)[N@@H+]1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO	ZINC000022918565	210158646	/nfs/dbraw/zinc/15/86/46/210158646.db2.gz	PZTYEXVXGJMSBA-INIZCTEOSA-N	1	0	350.528	2.148	3	30		FEEFRO
C=CCOc1ccccc1OCC(=O)NCC[NH2+]C[C@H](O)c1ccccc1	ZINC000040632150	210044382	/nfs/dbraw/zinc/04/43/82/210044382.db2.gz	PZIVLOFLWBFDIS-SFHVURJKSA-N	1	0	370.449	2.070	1	30		FEEFRO
C=CCc1cc(CCC(=O)OC)ccc1C#C[C@]1(O)C[NH+]2CCC1CC2	ZINC000003809405	210101013	/nfs/dbraw/zinc/10/10/13/210101013.db2.gz	GQBDYMJXXKWGAS-QFIPXVFZSA-N	1	0	353.462	2.329	1	30		FEEFRO
NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1	ZINC000073223939	210065127	/nfs/dbraw/zinc/06/51/27/210065127.db2.gz	JKWGAOMOBSWCRX-QFIPXVFZSA-N	1	0	362.429	2.386	1	30		FEEFRO
C=CCc1cc(CC(=O)OCC)ccc1C#C[C@@]1(O)C[NH+]2CCC1CC2	ZINC000027656560	210163145	/nfs/dbraw/zinc/16/31/45/210163145.db2.gz	FDLZKAPZVFQDSR-JOCHJYFZSA-N	1	0	353.462	2.329	1	30		FEEFRO
N#CC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000027517666	717114626	/nfs/dbraw/zinc/11/46/26/717114626.db2.gz	KVYFZISXHXCPGM-ROJZRYHKSA-N	1	0	374.464	2.131	1	30		FEEFRO
O=S(=O)(N[C@@H]1C[NH2+]C[C@H]1S)c1ccc(Oc2ccccc2)cc1	ZINC000096270020	222106880	/nfs/dbraw/zinc/10/68/80/222106880.db2.gz	GMZKTGPEGIDKPG-HZPDHXFCSA-N	1	0	350.465	2.027	1	30		FEEFRO
C=CCN(CC[NH+](CC)CC)C(=O)c1ccc(NS(C)(=O)=O)cc1	ZINC000027863275	220549424	/nfs/dbraw/zinc/54/94/24/220549424.db2.gz	CGEBZDZWZZPQJF-UHFFFAOYSA-N	1	0	353.488	2.028	1	30		FEEFRO
C=C(C)[C@]12CC[C@@](C)(O)[C@H]3CC[C@@](O)(C[C@H](NC(=[NH2+])NC)C#CC1)[C@H]3C2	ZINC000085549795	291046109	/nfs/dbraw/zinc/04/61/09/291046109.db2.gz	KEHUZRMFADSZNY-CYSNJDBQSA-N	1	0	359.514	2.151	1	30	biogenic,in-vitro	FEEFRO
COc1c2c(cc3c1[C@]14C=C(OC)C(=O)C[C@@]1(CC3)[N@@H+](C)CC4)OCO2	ZINC000033830595	291050728	/nfs/dbraw/zinc/05/07/28/291050728.db2.gz	ABMKGESNDNGXSF-VQTJNVASSA-N	1	0	357.406	2.185	1	30	biogenic,in-vitro	FEEFRO