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@]1(O)[C@H]2[C@@H](c3ccccc3)[N@H+](C)[C@H](c3ccccc3)[C@]23CCC[C@H]13	ZINC000226043051	242087806	/nfs/dbraw/zinc/08/78/06/242087806.db2.gz	XRCHLKKSTVBVGS-ZRNHHAHNSA-N	1	1	343.470	4.195	40	30		EIEBMO
Cl/C(C=NN1CC[NH+](Cc2ccccc2)CC1)=C\c1ccccc1	ZINC000238923923	564051519	/nfs/dbraw/zinc/05/15/19/564051519.db2.gz	QKKCESWVVGBVCJ-UHFFFAOYSA-N	1	1	339.870	4.070	40	30		EIEBMO
FC(F)(F)c1cccc(N2CCC(/[NH+]=C/N3CCCCCC3)=N2)c1	ZINC000100406851	206237604	/nfs/dbraw/zinc/23/76/04/206237604.db2.gz	UHKKLRYDLVCQJD-FYJGNVAPSA-N	1	1	338.377	4.133	40	30		EIEBMO
ClC(/C=N\N1CC[NH+](Cc2ccccc2)CC1)=C\c1ccccc1	ZINC000015658577	526923823	/nfs/dbraw/zinc/92/38/23/526923823.db2.gz	QKKCESWVVGBVCJ-MLCVWVIHSA-N	1	1	339.870	4.070	40	30		EIEBMO
C=CCOc1ccc(NC(=O)c2ccc(Cn3cc[nH+]c3C)cc2)cc1	ZINC000030940609	519039069	/nfs/dbraw/zinc/03/90/69/519039069.db2.gz	JYJDMMWNDTXYRE-UHFFFAOYSA-N	1	1	347.418	4.057	40	30		EIEBMO
C[C@@H](C#N)CCC[N@H+](Cc1ccccc1)[C@@H]1C[C@H](C)N(C)C[C@H]1C	ZINC000004728599	563509308	/nfs/dbraw/zinc/50/93/08/563509308.db2.gz	XKAPFDIMCVLRIR-WERVVEIQSA-N	1	1	327.516	4.157	40	30		EIEBMO
C[C@@H](C#N)CCC[N@@H+](Cc1ccccc1)[C@@H]1C[C@H](C)N(C)C[C@H]1C	ZINC000004728599	563509309	/nfs/dbraw/zinc/50/93/09/563509309.db2.gz	XKAPFDIMCVLRIR-WERVVEIQSA-N	1	1	327.516	4.157	40	30		EIEBMO
Cc1ccc(C[NH+]2CCN(/N=C\c3cccc4ccccc34)CC2)cc1	ZINC000028350703	202170174	/nfs/dbraw/zinc/17/01/74/202170174.db2.gz	WZJQLFKMZZZXBD-ULJHMMPZSA-N	1	1	343.474	4.300	40	30		EIEBMO
CC[NH+](CC)c1ccc(NC=C2C(=O)N(c3ccccc3)N=C2C)cc1	ZINC000408740505	563639484	/nfs/dbraw/zinc/63/94/84/563639484.db2.gz	LENTUNIGTQKOLQ-INKLHFNDSA-N	1	1	348.450	4.274	40	30		EIEBMO
C#C[C@@]1(O)[C@H]2[C@@H](c3ccccc3)[N@H+](C)[C@H](c3ccccc3)[C@]23CCC[C@H]13	ZINC000226043064	205108837	/nfs/dbraw/zinc/10/88/37/205108837.db2.gz	XRCHLKKSTVBVGS-DSWIYJMJSA-N	1	1	343.470	4.195	40	30		EIEBMO
CCc1ccc(/C=N\N2CC[NH+](Cc3ccc(C)cc3C)CC2)cc1	ZINC000019826221	258057133	/nfs/dbraw/zinc/05/71/33/258057133.db2.gz	SVADOTKRZCVIMD-KQWNVCNZSA-N	1	1	335.495	4.018	40	30		EIEBMO
CCCCCCCCNC(=S)N1CC[NH+](Cc2ccccc2)CC1	ZINC000100339504	206238554	/nfs/dbraw/zinc/23/85/54/206238554.db2.gz	RUAZUVPVHZCFSD-UHFFFAOYSA-N	1	1	347.572	4.039	40	30		EIEBMO
C=CCn1cc(C[N@H+](Cc2ccncc2)Cc2ccc(C)cc2)c(C)n1	ZINC000013989351	519278277	/nfs/dbraw/zinc/27/82/77/519278277.db2.gz	CIEGXULXJAAKTD-UHFFFAOYSA-N	1	1	346.478	4.283	40	30		EIEBMO
C=CCn1cc(C[N@@H+](Cc2ccncc2)Cc2ccc(C)cc2)c(C)n1	ZINC000013989351	519278283	/nfs/dbraw/zinc/27/82/83/519278283.db2.gz	CIEGXULXJAAKTD-UHFFFAOYSA-N	1	1	346.478	4.283	40	30		EIEBMO
CCCCCNc1ccc(C#N)c(OCC[N@H+]2CCCC[C@H]2C)c1	ZINC000004522451	563757268	/nfs/dbraw/zinc/75/72/68/563757268.db2.gz	GEBPRIZEKVVPEZ-QGZVFWFLSA-N	1	1	329.488	4.414	40	30		EIEBMO
C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)C1	ZINC000038849883	563922386	/nfs/dbraw/zinc/92/23/86/563922386.db2.gz	KDXZYMGMODAHAM-QGZVFWFLSA-N	1	1	347.462	4.237	40	30		EIEBMO
C=CC[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1cccc(C)c1C)C2	ZINC000004857196	564005418	/nfs/dbraw/zinc/00/54/18/564005418.db2.gz	PZFHMZZFEJRUSX-AYHJJNSGSA-N	1	1	343.540	4.161	40	30		EIEBMO
N#Cc1ccc2[nH]c([C@H]3CC[N@H+](Cc4ccccc4Cl)C3)nc2c1	ZINC000035446831	564083559	/nfs/dbraw/zinc/08/35/59/564083559.db2.gz	DTZFRIKHCNUTEA-HNNXBMFYSA-N	1	1	336.826	4.077	40	30	biogenic,in-vitro	EIEBMO
N#Cc1ccc2nc([C@H]3CC[N@@H+](Cc4ccccc4Cl)C3)[nH]c2c1	ZINC000035446831	564083560	/nfs/dbraw/zinc/08/35/60/564083560.db2.gz	DTZFRIKHCNUTEA-HNNXBMFYSA-N	1	1	336.826	4.077	40	30	biogenic,in-vitro	EIEBMO
N=C(Nc1ccccc1)SCCSC(=[NH2+])Nc1ccccc1	ZINC000017289775	526828008	/nfs/dbraw/zinc/82/80/08/526828008.db2.gz	MSEHOXBNMYCQJH-UHFFFAOYSA-N	1	1	330.482	4.146	40	30		EIEBMO
CC[NH+](CC)c1ccc(NC=C2C(=O)N(c3ccccc3)N=C2C)cc1	ZINC000408740507	563639543	/nfs/dbraw/zinc/63/95/43/563639543.db2.gz	LENTUNIGTQKOLQ-QCBCRBAMSA-N	1	1	348.450	4.274	40	30		EIEBMO
C#C[C@@]1(O)[C@H]2CCC[C@]23[C@H]1[C@H](c1ccccc1)[N@H+](C)[C@H]3c1ccccc1	ZINC000036644205	213107001	/nfs/dbraw/zinc/10/70/01/213107001.db2.gz	XRCHLKKSTVBVGS-FSDTYVLISA-N	1	1	343.470	4.195	40	30		EIEBMO
C#C[C@@]1(O)[C@H]2CCC[C@]23[C@H]1[C@@H](c1ccccc1)[N@H+](C)[C@H]3c1ccccc1	ZINC000036644204	213107184	/nfs/dbraw/zinc/10/71/84/213107184.db2.gz	XRCHLKKSTVBVGS-PAXOCGFSSA-N	1	1	343.470	4.195	40	30		EIEBMO
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1[N@@H+](CCc1ccccc1)Cc1ccccc1	ZINC000006927344	564015077	/nfs/dbraw/zinc/01/50/77/564015077.db2.gz	PSTFDYKKBTVVQV-JPKQVFOTSA-N	1	1	334.463	4.360	40	30		EIEBMO
O=C1C[C@H](c2cccc(Cl)c2)CC2=[NH+][C@@H]3CCCC[C@@H]3NC=C12	ZINC000059349330	564050700	/nfs/dbraw/zinc/05/07/00/564050700.db2.gz	XPZRWRFTSAZIRS-XOKHGSTOSA-N	1	1	328.843	4.026	40	30		EIEBMO
C[C@@H](C#N)CCC[N@H+](Cc1ccccc1)[C@@H]1C[C@@H](C)N(C)C[C@@H]1C	ZINC000013509656	564020054	/nfs/dbraw/zinc/02/00/54/564020054.db2.gz	XKAPFDIMCVLRIR-RCLSDMTESA-N	1	1	327.516	4.157	40	30		EIEBMO
C[C@@H](C#N)CCC[N@@H+](Cc1ccccc1)[C@@H]1C[C@@H](C)N(C)C[C@@H]1C	ZINC000013509656	564020055	/nfs/dbraw/zinc/02/00/55/564020055.db2.gz	XKAPFDIMCVLRIR-RCLSDMTESA-N	1	1	327.516	4.157	40	30		EIEBMO
O=C1C[C@H](c2cccc(Cl)c2)CC2=[NH+][C@H]3CCCC[C@H]3NC=C12	ZINC000250127100	564118694	/nfs/dbraw/zinc/11/86/94/564118694.db2.gz	XPZRWRFTSAZIRS-XYPHTWIQSA-N	1	1	328.843	4.026	40	30		EIEBMO
CN(C)/C=[NH+]/c1c(C#N)c(-c2ccccc2)cn1-c1ccc(F)cc1	ZINC000409418170	564012223	/nfs/dbraw/zinc/01/22/23/564012223.db2.gz	UZRXUMMBSXUXNJ-OEAKJJBVSA-N	1	1	332.382	4.376	40	30		EIEBMO
CCCOc1ccccc1/C=N\c1sc2c(c1C#N)CC[N@@H+](C)C2	ZINC000408600942	563496052	/nfs/dbraw/zinc/49/60/52/563496052.db2.gz	HMNRBKJBYPFJKB-MTJSOVHGSA-N	1	1	339.464	4.147	40	30		EIEBMO
CCCOc1ccccc1/C=N\c1sc2c(c1C#N)CC[N@H+](C)C2	ZINC000408600942	563496054	/nfs/dbraw/zinc/49/60/54/563496054.db2.gz	HMNRBKJBYPFJKB-MTJSOVHGSA-N	1	1	339.464	4.147	40	30		EIEBMO
O/N=C1/[C@H]([N@@H+](CCc2ccccc2)Cc2ccccc2)[C@@H]2CC[C@H]1C2	ZINC000006927343	563592025	/nfs/dbraw/zinc/59/20/25/563592025.db2.gz	PSTFDYKKBTVVQV-OFAWVNTQSA-N	1	1	334.463	4.360	40	30		EIEBMO
C[C@@H](C#N)CCC[N@H+](Cc1ccccc1)[C@H]1C[C@H](C)N(C)C[C@H]1C	ZINC000004728597	210262084	/nfs/dbraw/zinc/26/20/84/210262084.db2.gz	XKAPFDIMCVLRIR-BNDYYXHWSA-N	1	1	327.516	4.157	40	30		EIEBMO
C[C@@H](C#N)CCC[N@@H+](Cc1ccccc1)[C@H]1C[C@H](C)N(C)C[C@H]1C	ZINC000004728597	210262087	/nfs/dbraw/zinc/26/20/87/210262087.db2.gz	XKAPFDIMCVLRIR-BNDYYXHWSA-N	1	1	327.516	4.157	40	30		EIEBMO
C#C[C@@]1(O)[C@@H]2CCC[C@@]23[C@@H]1[C@@H](c1ccccc1)[N@H+](C)[C@@H]3c1ccccc1	ZINC000226043030	533277713	/nfs/dbraw/zinc/27/77/13/533277713.db2.gz	XRCHLKKSTVBVGS-QMOXEECBSA-N	1	1	343.470	4.195	40	30		EIEBMO
C=CCOc1cccc(NC(=O)c2ccc(Cn3cc[nH+]c3C)cc2)c1	ZINC000030940791	519056731	/nfs/dbraw/zinc/05/67/31/519056731.db2.gz	HYOKMTOHWWSUJM-UHFFFAOYSA-N	1	1	347.418	4.057	40	30		EIEBMO
Cc1cc(N2CCCC2)c(F)cc1/C=[NH+]/OCc1ccccc1C#N	ZINC000408593538	563493452	/nfs/dbraw/zinc/49/34/52/563493452.db2.gz	AYUWOVWKRIERSZ-YDZHTSKRSA-N	1	1	337.398	4.157	40	30		EIEBMO
CC(C)Oc1ccccc1/C=N\c1sc2c(c1C#N)CC[N@@H+](C)C2	ZINC000408600527	563493661	/nfs/dbraw/zinc/49/36/61/563493661.db2.gz	CMLLAJBQIZYZIY-NHDPSOOVSA-N	1	1	339.464	4.145	40	30		EIEBMO
CC(C)Oc1ccccc1/C=N\c1sc2c(c1C#N)CC[N@H+](C)C2	ZINC000408600527	563493665	/nfs/dbraw/zinc/49/36/65/563493665.db2.gz	CMLLAJBQIZYZIY-NHDPSOOVSA-N	1	1	339.464	4.145	40	30		EIEBMO
C#C[C@]1(O)[C@@H]2CCC[C@@]23[C@@H]1[C@@H](c1ccccc1)[N@H+](C)[C@@H]3c1ccccc1	ZINC000226043042	242087351	/nfs/dbraw/zinc/08/73/51/242087351.db2.gz	XRCHLKKSTVBVGS-YYTJJFCCSA-N	1	1	343.470	4.195	40	30		EIEBMO
COc1cc(N2CCCCC2)ccc1/C=[NH+]/OCc1ccccc1C#N	ZINC000408597446	563495126	/nfs/dbraw/zinc/49/51/26/563495126.db2.gz	ZVXCAOYVRRAUID-HZHRSRAPSA-N	1	1	349.434	4.108	40	30		EIEBMO
C=CCc1cc(C[N@@H+](C)Cc2cccc3ncccc23)cc(OC)c1O	ZINC000012191740	211315624	/nfs/dbraw/zinc/31/56/24/211315624.db2.gz	VXLDNXSTURWYBN-UHFFFAOYSA-N	1	1	348.446	4.310	40	30		EIEBMO
C[C@@H](C#N)CCC[N@H+](Cc1ccccc1)[C@H]1C[C@@H](C)N(C)C[C@H]1C	ZINC000004728596	210261471	/nfs/dbraw/zinc/26/14/71/210261471.db2.gz	XKAPFDIMCVLRIR-XCJLJZCSSA-N	1	1	327.516	4.157	40	30		EIEBMO
C[C@@H](C#N)CCC[N@@H+](Cc1ccccc1)[C@H]1C[C@@H](C)N(C)C[C@H]1C	ZINC000004728596	210261474	/nfs/dbraw/zinc/26/14/74/210261474.db2.gz	XKAPFDIMCVLRIR-XCJLJZCSSA-N	1	1	327.516	4.157	40	30		EIEBMO
C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)C1	ZINC000038849884	213228890	/nfs/dbraw/zinc/22/88/90/213228890.db2.gz	KDXZYMGMODAHAM-KRWDZBQOSA-N	1	1	347.462	4.237	40	30		EIEBMO
O=C1C[C@H](c2cccc(Cl)c2)CC2=[NH+][C@H]3CCCC[C@@H]3NC=C12	ZINC000017067402	564024795	/nfs/dbraw/zinc/02/47/95/564024795.db2.gz	XPZRWRFTSAZIRS-COXVUDFISA-N	1	1	328.843	4.026	40	30		EIEBMO
C=C1[C@@H]2CC[C@]3(CC[C@H]4[C@]5(CCC[C@]4(C)C[N@H+](CC)C5)[C@H]3C2)[C@H]1O	ZINC000005734934	518669411	/nfs/dbraw/zinc/66/94/11/518669411.db2.gz	AHLMTXKXKINJFW-NGEYSQDSSA-N	1	1	329.528	4.242	40	30		EIEBMO
Clc1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1Cl	ZINC000015658684	526940661	/nfs/dbraw/zinc/94/06/61/526940661.db2.gz	VPLQVVWFZJGKDT-BKUYFWCQSA-N	1	1	348.277	4.145	40	30		EIEBMO
C[C@@H](C#N)CCC[N@H+](Cc1ccccc1)[C@@H]1C[C@@H](C)N(C)C[C@H]1C	ZINC000004728598	210262013	/nfs/dbraw/zinc/26/20/13/210262013.db2.gz	XKAPFDIMCVLRIR-ANTGDGSKSA-N	1	1	327.516	4.157	40	30		EIEBMO
C[C@@H](C#N)CCC[N@@H+](Cc1ccccc1)[C@@H]1C[C@@H](C)N(C)C[C@H]1C	ZINC000004728598	210262015	/nfs/dbraw/zinc/26/20/15/210262015.db2.gz	XKAPFDIMCVLRIR-ANTGDGSKSA-N	1	1	327.516	4.157	40	30		EIEBMO
O=C1C[C@H](c2cccc(Cl)c2)CC2=[NH+][C@@H]3CCCC[C@H]3NC=C12	ZINC000250127098	257843432	/nfs/dbraw/zinc/84/34/32/257843432.db2.gz	XPZRWRFTSAZIRS-KBRIMQKVSA-N	1	1	328.843	4.026	40	30		EIEBMO
COC(=O)C(C)(C)C#C/C=C/C[N@@H+](C)Cc1cccc2ccccc21	ZINC000022054126	522749859	/nfs/dbraw/zinc/74/98/59/522749859.db2.gz	WMUIXNIIZJVJPG-WEVVVXLNSA-N	1	1	335.447	4.030	40	30	in-vitro	EIEBMO
C/C(=N/N1CC[NH+](Cc2ccc(C)cc2)CC1)c1ccccc1Cl	ZINC000025575283	564056248	/nfs/dbraw/zinc/05/62/48/564056248.db2.gz	DGHBYWFUZOBFRN-XLNRJJMWSA-N	1	1	341.886	4.190	40	30		EIEBMO
CCCCCNc1ccc(C#N)c(OCC[N@H+]2CCCC[C@@H]2C)c1	ZINC000001661194	564082094	/nfs/dbraw/zinc/08/20/94/564082094.db2.gz	GEBPRIZEKVVPEZ-KRWDZBQOSA-N	1	1	329.488	4.414	40	30		EIEBMO
CCCCCCCCCc1cccc(N2C(=N)NC(=[NH2+])NC2(C)C)c1	ZINC000001609235	564130203	/nfs/dbraw/zinc/13/02/03/564130203.db2.gz	OYCWDHDJTHQWFU-UHFFFAOYSA-N	1	1	343.519	4.165	40	30		EIEBMO
[NH2+]=C(Cc1ccc(Cl)cc1Cl)NOC(=O)C=Cc1ccccc1	ZINC000004905774	526814593	/nfs/dbraw/zinc/81/45/93/526814593.db2.gz	OYSISDOFNKKCRD-RMKNXTFCSA-N	1	1	349.217	4.065	40	30		EIEBMO
N#Cc1ccccc1CO/[NH+]=C/c1ccc(N2CCCCC2)c(F)c1	ZINC000408593522	257895262	/nfs/dbraw/zinc/89/52/62/257895262.db2.gz	AMZQYSQWBJEEHH-OEAKJJBVSA-N	1	1	337.398	4.238	40	30		EIEBMO
COc1cc2c(cc1OC)C(Nc1ccc(C)cc1C)=[NH+]C(C)(C)C2	ZINC000001438370	564065591	/nfs/dbraw/zinc/06/55/91/564065591.db2.gz	NTAMGNMGZJNTBN-UHFFFAOYSA-N	1	1	338.451	4.323	40	30		EIEBMO
CN(C)c1ccc(/C=C/C=[NH+]/c2ccc(N3CCOCC3)cc2)cc1	ZINC000408931867	564008042	/nfs/dbraw/zinc/00/80/42/564008042.db2.gz	RGQRSJKNZKKPCP-WABGWXMBSA-N	1	1	335.451	4.005	40	30		EIEBMO
C[C@@H]1CCC[C@H](C)[N@@H+]1CC#C[C@@](O)(c1ccccc1)C1CCCC1	ZINC000096194502	564145997	/nfs/dbraw/zinc/14/59/97/564145997.db2.gz	ATYQNPRNSQFWAE-XQBPLPMBSA-N	1	1	325.496	4.331	40	30		EIEBMO