smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H]([NH2+]C)C1	ZINC000085544924	290997774	/nfs/dbraw/zinc/99/77/74/290997774.db2.gz	RNVFUHUZTDLHGC-XATABDATSA-N	1	1	344.543	3.536	1	30	biogenic,in-vitro	EHEFMO
C[C@@H]1CCC(Nc2ccc(I)cc2Cl)=[NH+]1	ZINC000067980449	201162615	/nfs/dbraw/zinc/16/26/15/201162615.db2.gz	KLIBTBNNCGHLPY-SSDOTTSWSA-N	1	1	334.588	3.747	1	30		EHEFMO
C=CC[N@H+]1CCc2c(Cl)c(O)c(O)cc2[C@H](c2ccc(O)cc2)C1	ZINC000027323515	201386992	/nfs/dbraw/zinc/38/69/92/201386992.db2.gz	VDHWYWSLUYRNGE-INIZCTEOSA-N	1	1	345.826	3.633	1	30		EHEFMO
C=CCc1cc2c3c(c1O)-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4	ZINC000169307287	527246282	/nfs/dbraw/zinc/24/62/82/527246282.db2.gz	QRFXBFJZNPSLQZ-MRXNPFEDSA-N	1	1	335.403	3.602	1	30		EHEFMO
C=CCc1cc2c3c(c1O)-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4	ZINC000169307287	527246288	/nfs/dbraw/zinc/24/62/88/527246288.db2.gz	QRFXBFJZNPSLQZ-MRXNPFEDSA-N	1	1	335.403	3.602	1	30		EHEFMO
C[N@H+]1CC[C@H](c2c[nH]c3ccc(-n4cnc5cc(C#N)ccc54)cc32)C1	ZINC000026470698	202144261	/nfs/dbraw/zinc/14/42/61/202144261.db2.gz	QTEUJQNPMLXVLL-HNNXBMFYSA-N	1	1	341.418	3.798	1	30		EHEFMO
CC(=NNC(N)=[NH2+])c1sc(-c2ccc(-c3ccccc3)cc2)nc1C	ZINC000103245267	204069115	/nfs/dbraw/zinc/06/91/15/204069115.db2.gz	KVKQMBZAUJUEIM-YDZHTSKRSA-N	1	1	349.463	3.993	1	30		EHEFMO
CCCCCCCCNC1=[NH+]C(C)(C)N=C(NCc2ccccc2)N1	ZINC000044431201	202522213	/nfs/dbraw/zinc/52/22/13/202522213.db2.gz	PPWRGRSKKNAWNK-UHFFFAOYSA-N	1	1	343.519	3.778	1	30		EHEFMO
C=CC[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cc(C)cc(C)c1)C2	ZINC000004887875	210313689	/nfs/dbraw/zinc/31/36/89/210313689.db2.gz	WLUAZQOLMDIMEI-YQQQUEKLSA-N	1	1	327.472	3.996	1	30		EHEFMO
Cc1ccc(/C=N\N2CC[NH+](Cc3ccc(C)cc3C)CC2)s1	ZINC000013111225	563688199	/nfs/dbraw/zinc/68/81/99/563688199.db2.gz	RWJWQVGTKBUHNR-MOSHPQCFSA-N	1	1	327.497	3.825	1	30		EHEFMO
C[C@@H]1CCC[C@@H](C)[NH+]1CC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000009997800	211139265	/nfs/dbraw/zinc/13/92/65/211139265.db2.gz	XRIJSVGOEPWBKT-CHWSQXEVSA-N	1	1	331.485	3.700	1	30		EHEFMO
CCCCC[N@@H+](C)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@H]12	ZINC000053230485	214170717	/nfs/dbraw/zinc/17/07/17/214170717.db2.gz	KJPHFOMMCVAENK-HHLYQMBXSA-N	1	1	349.515	3.944	1	30		EHEFMO
Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=S)Nc1cccnc1	ZINC000036380234	213092099	/nfs/dbraw/zinc/09/20/99/213092099.db2.gz	NJLGZVPQXPZQFS-AEFFLSMTSA-N	1	1	338.480	3.615	3	30		EHEFMO
Cc1[nH+]ccn1/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1	ZINC000072101485	216008508	/nfs/dbraw/zinc/00/85/08/216008508.db2.gz	UHDPYFMYSMHLEW-SILNSSARSA-N	1	1	328.759	3.716	1	30		EHEFMO
Cc1[nH+]ccn1/C(=N\O)c1cccnc1Oc1ccc(C)c2c1CCC2	ZINC000072186147	216066899	/nfs/dbraw/zinc/06/68/99/216066899.db2.gz	UOEMPULVKLNIHM-NMWGTECJSA-N	1	1	348.406	3.860	1	30		EHEFMO
CN1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(C#N)cc32)CC1	ZINC000022459431	212298748	/nfs/dbraw/zinc/29/87/48/212298748.db2.gz	PSBWDCHOGUBLQH-SFHVURJKSA-N	1	1	335.476	3.554	1	30		EHEFMO
N#Cc1cccc(-c2nc3sc(C[N@@H+]4CC=CCC4)cc3c(N)n2)c1	ZINC000118600776	221161110	/nfs/dbraw/zinc/16/11/10/221161110.db2.gz	BIXBUGXIDIEPGI-UHFFFAOYSA-N	1	1	347.447	3.574	1	30		EHEFMO
N#Cc1ccc(-c2ccc3oc(CC[N@@H+]4CCC[C@@H]4CO)cc3c2)cc1	ZINC000013589382	211588080	/nfs/dbraw/zinc/58/80/80/211588080.db2.gz	JFCPJZQAWZEYPU-HXUWFJFHSA-N	1	1	346.430	3.971	1	30		EHEFMO
C=CCc1cc2c3c(c1O)-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4	ZINC000169307286	527246063	/nfs/dbraw/zinc/24/60/63/527246063.db2.gz	QRFXBFJZNPSLQZ-INIZCTEOSA-N	1	1	335.403	3.602	1	30		EHEFMO
C=CCc1cc2c3c(c1O)-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4	ZINC000169307286	527246068	/nfs/dbraw/zinc/24/60/68/527246068.db2.gz	QRFXBFJZNPSLQZ-INIZCTEOSA-N	1	1	335.403	3.602	1	30		EHEFMO
C=CCc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4	ZINC000169307289	527246645	/nfs/dbraw/zinc/24/66/45/527246645.db2.gz	VASUSDPDLHDKFQ-QGZVFWFLSA-N	1	1	349.430	3.905	1	30		EHEFMO
C=CCc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4	ZINC000169307289	527246648	/nfs/dbraw/zinc/24/66/48/527246648.db2.gz	VASUSDPDLHDKFQ-QGZVFWFLSA-N	1	1	349.430	3.905	1	30		EHEFMO
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCC[N@H+]4C5)[C@@H]3CC2)[C@H]1O	ZINC000031555048	560089556	/nfs/dbraw/zinc/08/95/56/560089556.db2.gz	MGAZMNWJFPAAIU-AFROGUPUSA-N	1	1	343.511	3.578	1	30	biogenic,in-vitro	EHEFMO
C[C@@H]1CCC[C@H](C)[N@H+]1CC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000009997798	211138665	/nfs/dbraw/zinc/13/86/65/211138665.db2.gz	XRIJSVGOEPWBKT-BETUJISGSA-N	1	1	331.485	3.700	1	30		EHEFMO
C[C@@H]1CCC[C@H](C)[N@@H+]1CC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000009997798	211138671	/nfs/dbraw/zinc/13/86/71/211138671.db2.gz	XRIJSVGOEPWBKT-BETUJISGSA-N	1	1	331.485	3.700	1	30		EHEFMO
CC(=O)O[C@@]1(C#Cc2cccc3ccccc23)C[C@@H](C)[N@H+](C)C[C@@H]1C	ZINC000169296689	527118212	/nfs/dbraw/zinc/11/82/12/527118212.db2.gz	RENBHJFCFJUFID-JKSBSHDWSA-N	1	1	335.447	3.853	1	30		EHEFMO
Cc1cccc(-n2nc(-c3ccccc3)c(C=O)c2/[NH+]=C/N(C)C)c1	ZINC000102394258	219199498	/nfs/dbraw/zinc/19/94/98/219199498.db2.gz	YDKHCGRLHYOPRK-KGENOOAVSA-N	1	1	332.407	3.882	1	30		EHEFMO
Cc1[nH+]ccn1/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C	ZINC000072185749	216067238	/nfs/dbraw/zinc/06/72/38/216067238.db2.gz	SZQLYFGUCCPOMP-PYCFMQQDSA-N	1	1	336.395	3.988	1	30		EHEFMO
C=CCOc1ccc2c3c1-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4	ZINC000169307284	526896853	/nfs/dbraw/zinc/89/68/53/526896853.db2.gz	RKCHVECLPZIUBK-INIZCTEOSA-N	1	1	335.403	3.732	1	30		EHEFMO
C=CCOc1ccc2c3c1-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4	ZINC000169307284	526896856	/nfs/dbraw/zinc/89/68/56/526896856.db2.gz	RKCHVECLPZIUBK-INIZCTEOSA-N	1	1	335.403	3.732	1	30		EHEFMO
CN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(C#N)cc32)CC1	ZINC000022459427	212297557	/nfs/dbraw/zinc/29/75/57/212297557.db2.gz	PSBWDCHOGUBLQH-GOSISDBHSA-N	1	1	335.476	3.554	1	30		EHEFMO
C=C(OC)[C@@H]1C[C@@]23CCC[N@H+]4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]43	ZINC000095911245	560058269	/nfs/dbraw/zinc/05/82/69/560058269.db2.gz	AHWGYLIRHAITAO-PQZYZXGRSA-N	1	1	336.479	3.917	1	30	biogenic,in-vitro	EHEFMO
N#Cc1ccc(-c2nc3sc(C[N@@H+]4CC=CCC4)cc3c(N)n2)cc1	ZINC000118593464	221160697	/nfs/dbraw/zinc/16/06/97/221160697.db2.gz	NWQCURNMEYVHSM-UHFFFAOYSA-N	1	1	347.447	3.574	1	30		EHEFMO
C[C@H]1CCC(Nc2ccc(I)cc2Cl)=[NH+]1	ZINC000067980450	215264575	/nfs/dbraw/zinc/26/45/75/215264575.db2.gz	KLIBTBNNCGHLPY-ZETCQYMHSA-N	1	1	334.588	3.747	1	30		EHEFMO
Cc1[nH+]ccn1/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1	ZINC000072102742	216008304	/nfs/dbraw/zinc/00/83/04/216008304.db2.gz	OTERZDGZZZEPEP-SILNSSARSA-N	1	1	328.759	3.716	1	30		EHEFMO
C=CCc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4	ZINC000169307288	527246339	/nfs/dbraw/zinc/24/63/39/527246339.db2.gz	VASUSDPDLHDKFQ-KRWDZBQOSA-N	1	1	349.430	3.905	1	30		EHEFMO
C=CCc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4	ZINC000169307288	527246343	/nfs/dbraw/zinc/24/63/43/527246343.db2.gz	VASUSDPDLHDKFQ-KRWDZBQOSA-N	1	1	349.430	3.905	1	30		EHEFMO
CC(=O)O[C@]1(C#Cc2cccc3ccccc23)C[C@H](C)[N@H+](C)C[C@@H]1C	ZINC000169296692	527118540	/nfs/dbraw/zinc/11/85/40/527118540.db2.gz	RENBHJFCFJUFID-PNLZDCPESA-N	1	1	335.447	3.853	1	30		EHEFMO
CC(=O)O[C@]1(C#Cc2cccc3ccccc23)C[C@@H](C)[N@H+](C)C[C@@H]1C	ZINC000169296690	527118107	/nfs/dbraw/zinc/11/81/07/527118107.db2.gz	RENBHJFCFJUFID-GSHUGGBRSA-N	1	1	335.447	3.853	1	30		EHEFMO
C=CCOc1ccc2c3c1-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4	ZINC000169307285	526896924	/nfs/dbraw/zinc/89/69/24/526896924.db2.gz	RKCHVECLPZIUBK-MRXNPFEDSA-N	1	1	335.403	3.732	1	30		EHEFMO
C=CCOc1ccc2c3c1-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4	ZINC000169307285	526896928	/nfs/dbraw/zinc/89/69/28/526896928.db2.gz	RKCHVECLPZIUBK-MRXNPFEDSA-N	1	1	335.403	3.732	1	30		EHEFMO
C[C@H]1CCC[C@H](C)[NH+]1CC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000009997799	211139695	/nfs/dbraw/zinc/13/96/95/211139695.db2.gz	XRIJSVGOEPWBKT-STQMWFEESA-N	1	1	331.485	3.700	1	30		EHEFMO
C=C[C@H]1C[N@H+](C)[C@H]([C@@H](O)c2ccnc3ccc(OC)cc32)C[C@@H]1CC	ZINC000070454111	560048690	/nfs/dbraw/zinc/04/86/90/560048690.db2.gz	YQIZUZNENYMJNQ-PBFVBANWSA-N	1	1	340.467	3.809	1	30	biogenic,in-vitro	EHEFMO
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@H]4OCC[N@H+]4C5)[C@@H]3CC2)[C@H]1O	ZINC000038321631	560086279	/nfs/dbraw/zinc/08/62/79/560086279.db2.gz	MGAZMNWJFPAAIU-XEDCZFAGSA-N	1	1	343.511	3.578	1	30	biogenic,in-vitro	EHEFMO
C=C[C@H]1C[N@H+](C)[C@@H]([C@H](O)c2ccnc3ccc(OC)cc32)C[C@@H]1CC	ZINC000070454112	560048663	/nfs/dbraw/zinc/04/86/63/560048663.db2.gz	YQIZUZNENYMJNQ-VUEDXXQZSA-N	1	1	340.467	3.809	1	30	biogenic,in-vitro	EHEFMO
CCCCCCCNC1=[NH+]C(C)(C)N=C(NCc2ccc(C)cc2)N1	ZINC000049867570	214033851	/nfs/dbraw/zinc/03/38/51/214033851.db2.gz	CCYOCCMLTUKKPI-UHFFFAOYSA-N	1	1	343.519	3.696	1	30		EHEFMO
CC(=O)O[C@@]1(C#Cc2cccc3ccccc23)C[C@H](C)[N@H+](C)C[C@@H]1C	ZINC000169296691	527117655	/nfs/dbraw/zinc/11/76/55/527117655.db2.gz	RENBHJFCFJUFID-HOIFWPIMSA-N	1	1	335.447	3.853	1	30		EHEFMO