smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1cc(C[N@H+]2CCC[C@H](n3cccn3)C2)c2cc(O)c(O)cc2o1	ZINC000097376410	463356770	/nfs/dbraw/zinc/35/67/70/463356770.db2.gz	POFCRJLGZWCONL-ZDUSSCGKSA-N	1	1	341.367	2.238	40	10		EECBMO
O=C(N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)C1(O)CCC1	ZINC000225403066	464156970	/nfs/dbraw/zinc/15/69/70/464156970.db2.gz	IWXBUXFQCUOZIK-AWEZNQCLSA-N	1	1	338.835	2.041	40	10		EECBMO
CS(=O)(=O)C[C@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccccc1	ZINC000154975916	224336647	/nfs/dbraw/zinc/33/66/47/224336647.db2.gz	KYXDBKYUSTUHFP-KRWDZBQOSA-N	1	1	331.437	2.497	40	10		EECBMO
Cc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(N3CCCC3)c(F)c1)CC2	ZINC000012117858	462843189	/nfs/dbraw/zinc/84/31/89/462843189.db2.gz	USDIVPOSMXLJKM-UHFFFAOYSA-N	1	1	342.418	2.376	40	10		EECBMO
Cc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(N3CCCC3)c(F)c1)CC2	ZINC000012117858	462843193	/nfs/dbraw/zinc/84/31/93/462843193.db2.gz	USDIVPOSMXLJKM-UHFFFAOYSA-N	1	1	342.418	2.376	40	10		EECBMO
CCN(CC)c1ccc(C[N@H+]2CCc3nc(C)[nH]c(=O)c3C2)cc1	ZINC000072389561	216189517	/nfs/dbraw/zinc/18/95/17/216189517.db2.gz	QEBCEXQINSRWNI-UHFFFAOYSA-N	1	1	326.444	2.483	40	10		EECBMO
C[N@H+]1CCC[C@@H](C(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)C1	ZINC000095434343	218377258	/nfs/dbraw/zinc/37/72/58/218377258.db2.gz	ZFANXIMANUGRCL-SJORKVTESA-N	1	1	332.444	2.242	40	10		EECBMO
COc1ccc(N2CC[NH2+][C@@H](C(=O)Nc3ccccc3OC)C2)cc1	ZINC000257275145	536704759	/nfs/dbraw/zinc/70/47/59/536704759.db2.gz	NOBPCIRHYQZVLP-QGZVFWFLSA-N	1	1	341.411	2.121	40	10		EECBMO
OC[C@@H]1[C@H](O)[C@@H](c2ccc(Cl)cc2)C[N@H+]1Cc1ccc(O)cc1O	ZINC000585291555	469011553	/nfs/dbraw/zinc/01/15/53/469011553.db2.gz	ACQXPWGZRZJFLG-JFIYKMOQSA-N	1	1	349.814	2.072	40	10		EECBMO
OCC[C@H]1C[N@H+]2CCC[C@H]2CN1Cc1ccc(N2CCCC2)c(F)c1	ZINC000019292834	202002371	/nfs/dbraw/zinc/00/23/71/202002371.db2.gz	FHGVUUJKYSIBDB-ROUUACIJSA-N	1	1	347.478	2.457	40	10		EECBMO
COC(=O)[C@H]([NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1)C(C)C	ZINC000072342236	203202987	/nfs/dbraw/zinc/20/29/87/203202987.db2.gz	CGWSEEDUGDWGGX-QGZVFWFLSA-N	1	1	334.416	2.171	40	10		EECBMO
Cc1cc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@@H]2C)c(C)n1-c1ccccn1	ZINC000019567612	212043625	/nfs/dbraw/zinc/04/36/25/212043625.db2.gz	PPWHSKGSNNVHRE-ZYSHUDEJSA-N	1	1	340.471	2.128	40	10		EECBMO
COc1ccc(N2CCC(O)(C[N@@H+](C)[C@H]3CCCC[C@@H]3O)CC2)cc1	ZINC000585284138	469008205	/nfs/dbraw/zinc/00/82/05/469008205.db2.gz	HECPXTNDLLRXNT-OALUTQOASA-N	1	1	348.487	2.262	40	10		EECBMO
C[N@H+]1CCC[C@H](C(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)C1	ZINC000095434342	218377552	/nfs/dbraw/zinc/37/75/52/218377552.db2.gz	ZFANXIMANUGRCL-IRXDYDNUSA-N	1	1	332.444	2.242	40	10		EECBMO
COc1ccc(N2C(=O)/C(=C\N3CC[NH+](C)CC3)SC2=S)cc1	ZINC000020478181	212135725	/nfs/dbraw/zinc/13/57/25/212135725.db2.gz	XRRHAKFFBOAESO-SDNWHVSQSA-N	1	1	349.481	2.149	40	10		EECBMO
CCN1CCN(c2ccc(C[NH2+]Cc3c[nH]nc3C)cc2F)CC1	ZINC000078604291	217085924	/nfs/dbraw/zinc/08/59/24/217085924.db2.gz	YEJPIHDGACESBC-UHFFFAOYSA-N	1	1	331.439	2.289	40	10		EECBMO
Oc1ccccc1C[N@@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccncc2)no1	ZINC000015674452	462960145	/nfs/dbraw/zinc/96/01/45/462960145.db2.gz	QTNFQMHBSNZUNP-CABCVRRESA-N	1	1	338.367	2.145	40	10	biogenic,in-vitro	EECBMO
Oc1ccccc1C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccncc2)no1	ZINC000015674452	462960150	/nfs/dbraw/zinc/96/01/50/462960150.db2.gz	QTNFQMHBSNZUNP-CABCVRRESA-N	1	1	338.367	2.145	40	10	biogenic,in-vitro	EECBMO
CNc1ncc(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)cn1	ZINC000019592387	202015130	/nfs/dbraw/zinc/01/51/30/202015130.db2.gz	COQIECZYHOAJHZ-UHFFFAOYSA-N	1	1	327.432	2.239	40	10		EECBMO
O=c1[nH]c(-c2cccnc2)nc2c1CC[N@H+](Cc1ccccc1O)C2	ZINC000012666128	462861633	/nfs/dbraw/zinc/86/16/33/462861633.db2.gz	QUYGOMPLCHRGBD-UHFFFAOYSA-N	1	1	334.379	2.096	40	10		EECBMO
Cc1cc(CN2C[C@H]3C[C@@H](O)C[N@@H+]3C[C@@H]2C)c(C)n1-c1ccccn1	ZINC000019567609	202010959	/nfs/dbraw/zinc/01/09/59/202010959.db2.gz	PPWHSKGSNNVHRE-KFKAGJAMSA-N	1	1	340.471	2.128	40	10		EECBMO
C[NH+](C)CCCNC=C1C(=O)NC(=O)N(CCC2=CCCCC2)C1=O	ZINC000103109074	1358325509	/nfs/dbraw/zinc/32/55/09/1358325509.db2.gz	CFLAIKCCTMEXQV-FYWRMAATSA-N	1	1	348.447	2.221	40	10		EECBMO
C[C@H]1C[N@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCCC2)c(F)c1	ZINC000019575898	212045201	/nfs/dbraw/zinc/04/52/01/212045201.db2.gz	BMXBSXTXBAXVEX-BHYGNILZSA-N	1	1	333.451	2.065	40	10		EECBMO
Cc1[nH]c(=O)[nH]c(=O)c1C[N@@H+](C)Cc1cc(Cl)cc(Cl)c1[O-]	ZINC000001686480	462585252	/nfs/dbraw/zinc/58/52/52/462585252.db2.gz	PKDUMHGJDDHOCT-UHFFFAOYSA-N	1	1	344.198	2.016	40	10		EECBMO
CCN1CCCc2cc(C[N@H+]3CCc4nc(C)[nH]c(=O)c4C3)ccc21	ZINC000012222131	462847094	/nfs/dbraw/zinc/84/70/94/462847094.db2.gz	WQLCIVPPBPNMHL-UHFFFAOYSA-N	1	1	338.455	2.409	40	10		EECBMO
CN(C)c1ccc(C[NH2+]C2(Cc3cc(C(C)(C)O)on3)COC2)cc1	ZINC000067897912	215245084	/nfs/dbraw/zinc/24/50/84/215245084.db2.gz	MPUPLOVLYAYPCT-UHFFFAOYSA-N	1	1	345.443	2.069	40	10	biogenic,in-vitro	EECBMO
Cc1ccc2c(n1)N(C)[C@H](CO)CC[N@@H+](Cc1ccccc1O)C2	ZINC000225494759	464167097	/nfs/dbraw/zinc/16/70/97/464167097.db2.gz	FEQNYRXJNCHTDW-KRWDZBQOSA-N	1	1	327.428	2.299	40	10	biogenic,in-vitro	EECBMO
C[C@H]1C[N@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCCC2)c(F)c1	ZINC000019575896	212046092	/nfs/dbraw/zinc/04/60/92/212046092.db2.gz	BMXBSXTXBAXVEX-USXIJHARSA-N	1	1	333.451	2.065	40	10		EECBMO
Cc1c(CN2CCOCC2)cc(C(C)C)c(O)c1C[NH+]1CCOCC1	ZINC000031637369	463348254	/nfs/dbraw/zinc/34/82/54/463348254.db2.gz	PBVYPADTMDCSCC-UHFFFAOYSA-N	1	1	348.487	2.488	40	10		EECBMO
COc1ccc(N2CC[NH2+][C@H](C(=O)Nc3ccccc3OC)C2)cc1	ZINC000257275144	536705263	/nfs/dbraw/zinc/70/52/63/536705263.db2.gz	NOBPCIRHYQZVLP-KRWDZBQOSA-N	1	1	341.411	2.121	40	10		EECBMO
CN1C(=O)c2ccc(F)cc2O[C@H]2C[N@H+](Cc3ccccc3O)C[C@H]21	ZINC000514288621	257846726	/nfs/dbraw/zinc/84/67/26/257846726.db2.gz	HQOLPKRKVWDAOP-QAPCUYQASA-N	1	1	342.370	2.249	40	10	biogenic,in-vitro	EECBMO
O=c1cc(C[N@H+]2CCC[C@@H](n3cccn3)C2)c2cc(O)c(O)cc2o1	ZINC000097376409	463356877	/nfs/dbraw/zinc/35/68/77/463356877.db2.gz	POFCRJLGZWCONL-CYBMUJFWSA-N	1	1	341.367	2.238	40	10		EECBMO
CC[N@H+]1CCCC[C@@H]1C(=O)NCc1ccc(N2CCOCC2)c(F)c1	ZINC000096404125	463237945	/nfs/dbraw/zinc/23/79/45/463237945.db2.gz	WHIUQBXCHMCRCN-GOSISDBHSA-N	1	1	349.450	2.153	40	10		EECBMO
C[C@H]1C[N@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCCCC2)cc1	ZINC000019575904	463019200	/nfs/dbraw/zinc/01/92/00/463019200.db2.gz	CFSGEJWEEFSCHL-PWIZWCRZSA-N	1	1	329.488	2.316	40	10		EECBMO
C[C@H]1C[N@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCCCC2)cc1	ZINC000019575906	463019765	/nfs/dbraw/zinc/01/97/65/463019765.db2.gz	CFSGEJWEEFSCHL-FFZOFVMBSA-N	1	1	329.488	2.316	40	10		EECBMO
O=c1[nH]c(N2CCCCC2)nc2c1CC[N@H+](Cc1ccccc1O)C2	ZINC000019349360	463017384	/nfs/dbraw/zinc/01/73/84/463017384.db2.gz	OXQYQKFWZFVIMW-UHFFFAOYSA-N	1	1	340.427	2.024	40	10		EECBMO
O=c1[nH]c(-c2ccncc2)nc2c1CC[N@H+](Cc1ccccc1O)C2	ZINC000012142860	462845987	/nfs/dbraw/zinc/84/59/87/462845987.db2.gz	OAFABPPKBGKRDP-UHFFFAOYSA-N	1	1	334.379	2.096	40	10		EECBMO
CCc1nnc(C[N@H+](C)C2CCN(c3ccc(OC)cc3)CC2)[nH]1	ZINC000195566982	464078993	/nfs/dbraw/zinc/07/89/93/464078993.db2.gz	FGOQUIBAGJKDPN-UHFFFAOYSA-N	1	1	329.448	2.477	40	10		EECBMO
CCc1nnc(C[N@@H+](C)C2CCN(c3ccc(OC)cc3)CC2)[nH]1	ZINC000195566982	464078998	/nfs/dbraw/zinc/07/89/98/464078998.db2.gz	FGOQUIBAGJKDPN-UHFFFAOYSA-N	1	1	329.448	2.477	40	10		EECBMO
Oc1ccccc1[C@@H](c1cc2c(cc1O)OCO2)[NH+]1CCOCC1	ZINC000031861158	463356178	/nfs/dbraw/zinc/35/61/78/463356178.db2.gz	ZTWUKTVOOCFFCZ-SFHVURJKSA-N	1	1	329.352	2.248	40	10		EECBMO
O=C1NC(=O)N(C2CCCCC2)C(=O)C1=CNCC[NH+]1CCCCC1	ZINC000102712824	1358313575	/nfs/dbraw/zinc/31/35/75/1358313575.db2.gz	UQNZHMTXXVCVHC-SQFISAMPSA-N	1	1	348.447	2.197	40	10		EECBMO
Cn1ccnc1-c1nccnc1[C@@H]1CCC[N@@H+](Cc2cnccn2)C1	ZINC000257247355	244261101	/nfs/dbraw/zinc/26/11/01/244261101.db2.gz	IYPORRNRCYUVBX-CQSZACIVSA-N	1	1	335.415	2.047	40	10		EECBMO
OCC[C@H]1C[N@H+]2CCC[C@@H]2CN1Cc1ccc(N2CCCC2)c(F)c1	ZINC000019292833	212013452	/nfs/dbraw/zinc/01/34/52/212013452.db2.gz	FHGVUUJKYSIBDB-MSOLQXFVSA-N	1	1	347.478	2.457	40	10		EECBMO
CS(=O)(=O)C[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccccc1	ZINC000154976022	533365531	/nfs/dbraw/zinc/36/55/31/533365531.db2.gz	KYXDBKYUSTUHFP-QGZVFWFLSA-N	1	1	331.437	2.497	40	10		EECBMO
C[N@H+]1CCC[C@H](C(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)C1	ZINC000252487581	464964825	/nfs/dbraw/zinc/96/48/25/464964825.db2.gz	ZFANXIMANUGRCL-DLBZAZTESA-N	1	1	332.444	2.242	40	10		EECBMO
C[N@H+]1CCC[C@@H](C(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)C1	ZINC000252487583	464965415	/nfs/dbraw/zinc/96/54/15/464965415.db2.gz	ZFANXIMANUGRCL-IAGOWNOFSA-N	1	1	332.444	2.242	40	10		EECBMO
Oc1ccccc1[C@H](c1cc2c(cc1O)OCO2)[NH+]1CCOCC1	ZINC000031861156	463356891	/nfs/dbraw/zinc/35/68/91/463356891.db2.gz	ZTWUKTVOOCFFCZ-GOSISDBHSA-N	1	1	329.352	2.248	40	10		EECBMO
CC[N@H+]1CCCC[C@H]1C(=O)NCc1ccc(N2CCOCC2)c(F)c1	ZINC000096404126	463238410	/nfs/dbraw/zinc/23/84/10/463238410.db2.gz	WHIUQBXCHMCRCN-SFHVURJKSA-N	1	1	349.450	2.153	40	10		EECBMO
COC(=O)[C@@H]([NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1)C(C)C	ZINC000072342234	463509474	/nfs/dbraw/zinc/50/94/74/463509474.db2.gz	CGWSEEDUGDWGGX-KRWDZBQOSA-N	1	1	334.416	2.171	40	10		EECBMO
COc1ccc(N2CCC[N@H+](CC(=O)Nc3ccncc3)CC2)cc1	ZINC000096403659	463238137	/nfs/dbraw/zinc/23/81/37/463238137.db2.gz	KRBMLFCIIKHEKX-UHFFFAOYSA-N	1	1	340.427	2.241	40	10		EECBMO
COc1ccc(N2CCC[N@@H+](CC(=O)Nc3ccncc3)CC2)cc1	ZINC000096403659	463238139	/nfs/dbraw/zinc/23/81/39/463238139.db2.gz	KRBMLFCIIKHEKX-UHFFFAOYSA-N	1	1	340.427	2.241	40	10		EECBMO
Cn1ccnc1-c1nccnc1[C@H]1CCC[N@@H+](Cc2cnccn2)C1	ZINC000257247354	244260474	/nfs/dbraw/zinc/26/04/74/244260474.db2.gz	IYPORRNRCYUVBX-AWEZNQCLSA-N	1	1	335.415	2.047	40	10		EECBMO
O=C(N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)C1(O)CCC1	ZINC000225403110	464157445	/nfs/dbraw/zinc/15/74/45/464157445.db2.gz	IWXBUXFQCUOZIK-CQSZACIVSA-N	1	1	338.835	2.041	40	10		EECBMO
O=c1[nH]c(-c2ccccn2)nc2c1C[N@@H+](Cc1ccccc1O)CC2	ZINC000019349321	212020084	/nfs/dbraw/zinc/02/00/84/212020084.db2.gz	QVEPLGQUKYSWDJ-UHFFFAOYSA-N	1	1	334.379	2.096	40	10		EECBMO
CCCC1=NN(c2ccccc2)C(=O)/C1=C(/C)NN1CC[NH+](C)CC1	ZINC000112113023	528066209	/nfs/dbraw/zinc/06/62/09/528066209.db2.gz	OBBIVUIGHPZIHV-SDXDJHTJSA-N	1	1	341.459	2.215	40	10		EECBMO