smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1CNC(=S)N1N=C1C[C@H](c2ccc(Cl)cc2)[NH2+][C@@H](c2ccc(Cl)cc2)C1	ZINC000045355626	563132603	/nfs/dbraw/zinc/13/26/03/563132603.db2.gz	LXTJGEZBFLIMEE-QZTJIDSGSA-N	1	1	433.364	4.232	1	30		IIEFMO
COc1ccc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC	ZINC000082151764	563173247	/nfs/dbraw/zinc/17/32/47/563173247.db2.gz	MOHIPCKXXCQYJQ-VWLOTQADSA-N	1	1	426.557	4.487	1	30		IIEFMO
CCCCCCC[N@H+]1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](CO)C1	ZINC000009574456	562973419	/nfs/dbraw/zinc/97/34/19/562973419.db2.gz	WVNRQLPWQFLZGA-RXVVDRJESA-N	1	1	428.577	4.018	1	30		IIEFMO
N#Cc1cnc2ccc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000028604120	563059636	/nfs/dbraw/zinc/05/96/36/563059636.db2.gz	SMVPOWYTXTZCMY-UHFFFAOYSA-N	1	1	425.895	4.387	1	30		IIEFMO
C[N@@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1	ZINC000045167215	563122341	/nfs/dbraw/zinc/12/23/41/563122341.db2.gz	YKGAALQDKCDQKX-UHFFFAOYSA-N	1	1	443.526	4.445	1	30		IIEFMO
C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022450934	563025576	/nfs/dbraw/zinc/02/55/76/563025576.db2.gz	GWFIDOKEVUDHAB-YZIHRLCOSA-N	1	1	435.612	4.457	1	30		IIEFMO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022450934	563025577	/nfs/dbraw/zinc/02/55/77/563025577.db2.gz	GWFIDOKEVUDHAB-YZIHRLCOSA-N	1	1	435.612	4.457	1	30		IIEFMO
C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022450934	563025579	/nfs/dbraw/zinc/02/55/79/563025579.db2.gz	GWFIDOKEVUDHAB-YZIHRLCOSA-N	1	1	435.612	4.457	1	30		IIEFMO
CN1CC[NH+](Cc2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1	ZINC000028958179	563070506	/nfs/dbraw/zinc/07/05/06/563070506.db2.gz	OQXYQZMSUBLQAU-UHFFFAOYSA-N	1	1	428.584	4.146	1	30		IIEFMO
C=C(C)C[N@@H+]1CC[C@@]23c4c5c(OC)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5	ZINC000028523503	563056282	/nfs/dbraw/zinc/05/62/82/563056282.db2.gz	ILJDFKSSKHJSNQ-ORZNUPDKSA-N	1	1	428.532	4.042	1	30		IIEFMO
N#Cc1ccc([C@H](c2cccnc2)[NH+]2CCC(NC(=O)c3ccc(F)cc3F)CC2)cc1	ZINC000072186325	563168275	/nfs/dbraw/zinc/16/82/75/563168275.db2.gz	KRGJTEZZIDDFHB-XMMPIXPASA-N	1	1	432.474	4.215	1	30		IIEFMO
COc1ccc2c(c1OCc1ccc(F)cc1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687530	563175762	/nfs/dbraw/zinc/17/57/62/563175762.db2.gz	YKMCDRJVHXKYMH-BVFVYWQFSA-N	1	1	437.511	4.031	1	30		IIEFMO
COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCCc1ccc(O)c(/C=N/O)n1)CC2	ZINC000095575047	563185513	/nfs/dbraw/zinc/18/55/13/563185513.db2.gz	SBGQSOCRQDSAMF-RBABYGSYSA-N	1	1	447.535	4.193	1	30		IIEFMO
O=C(Nc1cccc(F)c1)N1CCCC[N@H+]2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095874511	563194791	/nfs/dbraw/zinc/19/47/91/563194791.db2.gz	DOLYNPQUDYQKRG-KKUQBAQOSA-N	1	1	447.554	4.044	1	30		IIEFMO
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21)OC	ZINC000007998416	562948785	/nfs/dbraw/zinc/94/87/85/562948785.db2.gz	AIEBPYISGPAQIU-GVVBTTHSSA-N	1	1	431.577	4.002	1	30		IIEFMO
N#CCCC[N@@H+](CCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000013438588	562986159	/nfs/dbraw/zinc/98/61/59/562986159.db2.gz	OSAUGWDHZYWLTI-AREMUKBSSA-N	1	1	432.612	4.068	1	30		IIEFMO
C=CCN1C[C@H]2[N@@H+](Cc3ccc(OC)cc3OC)C[C@@H]1CC[C@]21Cc2ccccc2CO1	ZINC000040953949	563114385	/nfs/dbraw/zinc/11/43/85/563114385.db2.gz	FZPKMCRWIWTZRY-RNJDCESWSA-N	1	1	434.580	4.050	1	30		IIEFMO
C=CC[N@H+]1C[C@H]2N(Cc3ccc(OC)cc3OC)C[C@@H]1CC[C@]21Cc2ccccc2CO1	ZINC000040953949	563114387	/nfs/dbraw/zinc/11/43/87/563114387.db2.gz	FZPKMCRWIWTZRY-RNJDCESWSA-N	1	1	434.580	4.050	1	30		IIEFMO
C=CC[N@@H+]1C[C@H]2N(Cc3ccc(OC)cc3OC)C[C@@H]1CC[C@]21Cc2ccccc2CO1	ZINC000040953949	563114388	/nfs/dbraw/zinc/11/43/88/563114388.db2.gz	FZPKMCRWIWTZRY-RNJDCESWSA-N	1	1	434.580	4.050	1	30		IIEFMO
COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCCc1ccnc(/C=N/O)c1O)CC2	ZINC000095573280	563185087	/nfs/dbraw/zinc/18/50/87/563185087.db2.gz	VPVGQINAOQRXHE-GLYRRZRCSA-N	1	1	447.535	4.193	1	30		IIEFMO
CCCC[N@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O	ZINC000040461598	563103782	/nfs/dbraw/zinc/10/37/82/563103782.db2.gz	AAXGNXOJOSOUQQ-AREMUKBSSA-N	1	1	441.579	4.206	1	30		IIEFMO
CCCC[N@@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O	ZINC000040461598	563103783	/nfs/dbraw/zinc/10/37/83/563103783.db2.gz	AAXGNXOJOSOUQQ-AREMUKBSSA-N	1	1	441.579	4.206	1	30		IIEFMO
CCCC[N@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O	ZINC000013863878	563013433	/nfs/dbraw/zinc/01/34/33/563013433.db2.gz	AAXGNXOJOSOUQQ-SANMLTNESA-N	1	1	441.579	4.206	1	30		IIEFMO
CCCC[N@@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O	ZINC000013863878	563013434	/nfs/dbraw/zinc/01/34/34/563013434.db2.gz	AAXGNXOJOSOUQQ-SANMLTNESA-N	1	1	441.579	4.206	1	30		IIEFMO
CN(c1ccc(F)c(Cl)c1)c1c(C#N)cnc2ccc(NCC[NH+]3CCOCC3)cc21	ZINC000028604166	563059657	/nfs/dbraw/zinc/05/96/57/563059657.db2.gz	WRIDXMIWUUFSOV-UHFFFAOYSA-N	1	1	439.922	4.411	1	30		IIEFMO
OC[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@@H+]12	ZINC000095603357	563193495	/nfs/dbraw/zinc/19/34/95/563193495.db2.gz	CHIYZMKJZBAWLO-HJOGWXRNSA-N	1	1	434.546	4.405	1	30		IIEFMO
O=C1CNC(=S)N1N=C1C[C@@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)C1	ZINC000045355630	563132644	/nfs/dbraw/zinc/13/26/44/563132644.db2.gz	LXTJGEZBFLIMEE-ROUUACIJSA-N	1	1	433.364	4.232	1	30		IIEFMO
CO[C@H](C[C@H](CC[N@@H+](C)CCCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1	ZINC000064528058	563154755	/nfs/dbraw/zinc/15/47/55/563154755.db2.gz	VNXRIINFDPLDNI-NZQKXSOJSA-N	1	1	434.527	4.427	1	30	in-vitro	IIEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O	ZINC000027737936	563046478	/nfs/dbraw/zinc/04/64/78/563046478.db2.gz	LENOIHWVGXSICW-NHCUHLMSSA-N	1	1	432.973	4.007	1	30		IIEFMO
COc1ccc(/C=C/C(=O)c2c(O)c(C3CC[NH+](C)CC3)c(OC)cc2OC)c(OC)c1	ZINC000028871211	563067574	/nfs/dbraw/zinc/06/75/74/563067574.db2.gz	UMWWUIWRZBGCBP-VQHVLOKHSA-N	1	1	441.524	4.132	1	30		IIEFMO
C#Cc1cccc(Nc2ncnc3nc(Nc4ccc(C[NH+]5CCOCC5)cc4)sc32)c1	ZINC000034874890	563088355	/nfs/dbraw/zinc/08/83/55/563088355.db2.gz	VLZLKHGQUWVLCJ-UHFFFAOYSA-N	1	1	442.548	4.387	1	30		IIEFMO
COc1cc(Cc2c[nH+]c(N)nc2N)ccc1OCc1ccc(-c2ccccc2C#N)cc1	ZINC000045322137	563130385	/nfs/dbraw/zinc/13/03/85/563130385.db2.gz	FYVJYBLHLLCEEZ-UHFFFAOYSA-N	1	1	437.503	4.358	1	30		IIEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O	ZINC000027737930	563046435	/nfs/dbraw/zinc/04/64/35/563046435.db2.gz	LENOIHWVGXSICW-RTWAWAEBSA-N	1	1	432.973	4.007	1	30		IIEFMO
C=C1CN(Br)CCC[NH+](Cc2ccccc2)CCCN(Br)C1	ZINC000029132427	563075745	/nfs/dbraw/zinc/07/57/45/563075745.db2.gz	BHBFSXMWYBHLGW-UHFFFAOYSA-N	1	1	431.216	4.062	1	30		IIEFMO
COc1ccc(CC[N@@H+](C)CCC[C@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC	ZINC000033975090	563085208	/nfs/dbraw/zinc/08/52/08/563085208.db2.gz	VLSLFQMGJUJBQJ-AREMUKBSSA-N	1	1	438.568	4.383	1	30		IIEFMO
C=C(C(=O)OCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	ZINC000073298293	563172208	/nfs/dbraw/zinc/17/22/08/563172208.db2.gz	HHMDRUQTXXVEEN-KWOQKUFVSA-N	1	1	436.596	4.250	1	30		IIEFMO
COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCCc1ccc(O)c(/C=N/O)n1)CC2	ZINC000095575046	563185500	/nfs/dbraw/zinc/18/55/00/563185500.db2.gz	SBGQSOCRQDSAMF-XOTBCMANSA-N	1	1	447.535	4.193	1	30		IIEFMO
C#Cc1cccc(C(=O)NCCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c1	ZINC000028868993	563067354	/nfs/dbraw/zinc/06/73/54/563067354.db2.gz	UTCVZDGBUSLXBQ-UHFFFAOYSA-N	1	1	430.379	4.307	1	30		IIEFMO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1C[NH+]1CCN(C)CC1	ZINC000045202414	563124951	/nfs/dbraw/zinc/12/49/51/563124951.db2.gz	SPEKELPWIRCKLE-UHFFFAOYSA-N	1	1	440.547	4.234	1	30		IIEFMO
CCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000073256865	563171429	/nfs/dbraw/zinc/17/14/29/563171429.db2.gz	HIDLSPPSGBLVJB-UYXZNNOOSA-N	1	1	441.568	4.188	1	30		IIEFMO
Cc1cccc(C(=O)Nc2ccnc(N(C)CCC[N@@H+](C)Cc3cccc(C#N)c3)c2)c1	ZINC000045167521	563122380	/nfs/dbraw/zinc/12/23/80/563122380.db2.gz	QRKJQZCIOREQIN-UHFFFAOYSA-N	1	1	427.552	4.472	1	30		IIEFMO
COc1ccc(CC[N@@H+](C)CCC[C@@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC	ZINC000033975091	563085237	/nfs/dbraw/zinc/08/52/37/563085237.db2.gz	VLSLFQMGJUJBQJ-SANMLTNESA-N	1	1	438.568	4.383	1	30		IIEFMO
COCC[NH+]1CCC(c2nc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)[nH]2)CC1	ZINC000040916417	563111444	/nfs/dbraw/zinc/11/14/44/563111444.db2.gz	FHLPPWQXRSKHLJ-QUPMIFSKSA-N	1	1	431.540	4.089	1	30		IIEFMO
COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC	ZINC000082151761	563173263	/nfs/dbraw/zinc/17/32/63/563173263.db2.gz	MOHIPCKXXCQYJQ-RUZDIDTESA-N	1	1	426.557	4.487	1	30		IIEFMO
N#Cc1cccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4C[NH+]5CCC4CC5)sc3c2)c1	ZINC000003938427	562939515	/nfs/dbraw/zinc/93/95/15/562939515.db2.gz	QNQOVTZANISRRO-FQEVSTJZSA-N	1	1	445.548	4.241	1	30		IIEFMO
N#CCCC[N@@H+](CCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000013438591	562986169	/nfs/dbraw/zinc/98/61/69/562986169.db2.gz	OSAUGWDHZYWLTI-SANMLTNESA-N	1	1	432.612	4.068	1	30		IIEFMO
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=[NH+]1	ZINC000095602622	563193187	/nfs/dbraw/zinc/19/31/87/563193187.db2.gz	SSQLUPVACAMCTQ-FQEVSTJZSA-N	1	1	431.927	4.362	1	30	in-vitro	IIEFMO
C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938799	563026546	/nfs/dbraw/zinc/02/65/46/563026546.db2.gz	GWFIDOKEVUDHAB-SWYRRKHMSA-N	1	1	435.612	4.457	1	30		IIEFMO
C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938799	563026547	/nfs/dbraw/zinc/02/65/47/563026547.db2.gz	GWFIDOKEVUDHAB-SWYRRKHMSA-N	1	1	435.612	4.457	1	30		IIEFMO
C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938799	563026548	/nfs/dbraw/zinc/02/65/48/563026548.db2.gz	GWFIDOKEVUDHAB-SWYRRKHMSA-N	1	1	435.612	4.457	1	30		IIEFMO
C[N@@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCO)C1CCCCC1	ZINC000045495144	563134303	/nfs/dbraw/zinc/13/43/03/563134303.db2.gz	DJVPXIWPGCQDDH-UHFFFAOYSA-N	1	1	445.567	4.307	1	30		IIEFMO
N#Cc1ccc([C@@H](c2cccnc2)[NH+]2CCC(NC(=O)c3cccc(F)c3F)CC2)cc1	ZINC000072185163	563168001	/nfs/dbraw/zinc/16/80/01/563168001.db2.gz	UTFMUFSYZYTQRD-DEOSSOPVSA-N	1	1	432.474	4.215	1	30		IIEFMO
COc1ccc2c(c1OCc1cccc(F)c1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687221	563175652	/nfs/dbraw/zinc/17/56/52/563175652.db2.gz	AETSQAWORGYMHV-BVFVYWQFSA-N	1	1	437.511	4.031	1	30		IIEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OC)Cc1c2ccccc2n(C)c1[C@@H]3O5	ZINC000013492430	562990660	/nfs/dbraw/zinc/99/06/60/562990660.db2.gz	GGPUEQWICZXJLV-NVSKSXHLSA-N	1	1	428.532	4.013	1	30		IIEFMO
N#Cc1cnc2cnc(NCCC[NH+]3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000028529655	563057389	/nfs/dbraw/zinc/05/73/89/563057389.db2.gz	NXVAWZCBOMXMGU-UHFFFAOYSA-N	1	1	440.910	4.172	1	30		IIEFMO
NC(=[NH2+])NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1cccc2ccccc21	ZINC000095539354	563180621	/nfs/dbraw/zinc/18/06/21/563180621.db2.gz	MOENHRSRNGVQFI-VWLOTQADSA-N	1	1	439.563	4.144	1	30		IIEFMO
C[NH+]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1	ZINC000096272937	563196871	/nfs/dbraw/zinc/19/68/71/563196871.db2.gz	HJDWTGMIRQXKFE-UHFFFAOYSA-N	1	1	436.922	4.498	1	30		IIEFMO
COc1ccc2c(c1OCc1ccccc1F)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687528	563175790	/nfs/dbraw/zinc/17/57/90/563175790.db2.gz	LKUHTGWXXHLPOR-ZTEVPRNISA-N	1	1	437.511	4.031	1	30		IIEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCC)Cc1c2ccccc2[nH]c1[C@@H]3O5	ZINC000013492439	562990673	/nfs/dbraw/zinc/99/06/73/562990673.db2.gz	DIAAKKARDRDKAQ-NVSKSXHLSA-N	1	1	428.532	4.393	1	30		IIEFMO
N#Cc1ccc2[nH]cc(CCC[N@@H+](C3CCC3)[C@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1	ZINC000040937447	563112956	/nfs/dbraw/zinc/11/29/56/563112956.db2.gz	XPYIYGNESFLQAX-LJQANCHMSA-N	1	1	446.526	4.068	1	30	in-vitro	IIEFMO
CCCCCCC[N@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](CO)C1	ZINC000049917620	563140748	/nfs/dbraw/zinc/14/07/48/563140748.db2.gz	WVNRQLPWQFLZGA-GHTZIAJQSA-N	1	1	428.577	4.018	1	30		IIEFMO
OC[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@@H+]12	ZINC000095876946	563194885	/nfs/dbraw/zinc/19/48/85/563194885.db2.gz	CHIYZMKJZBAWLO-KMDXXIMOSA-N	1	1	434.546	4.405	1	30		IIEFMO
C[N@@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1	ZINC000045190263	563123470	/nfs/dbraw/zinc/12/34/70/563123470.db2.gz	DFDDIGLLSFAKEV-UHFFFAOYSA-N	1	1	443.526	4.445	1	30		IIEFMO
OC[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@H+]21	ZINC000095876948	563194844	/nfs/dbraw/zinc/19/48/44/563194844.db2.gz	CHIYZMKJZBAWLO-VXNXHJTFSA-N	1	1	434.546	4.405	1	30		IIEFMO
C=CC[N@@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCOc1ccccc1	ZINC000026469451	563032060	/nfs/dbraw/zinc/03/20/60/563032060.db2.gz	XJKAQONIJUXQTN-UHFFFAOYSA-N	1	1	436.552	4.016	1	30		IIEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O	ZINC000040818468	563106956	/nfs/dbraw/zinc/10/69/56/563106956.db2.gz	LENOIHWVGXSICW-SFTDATJTSA-N	1	1	432.973	4.007	1	30		IIEFMO
N#Cc1ccc2[nH]cc(CCC[N@@H+](C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1	ZINC000040937449	563112951	/nfs/dbraw/zinc/11/29/51/563112951.db2.gz	XPYIYGNESFLQAX-IBGZPJMESA-N	1	1	446.526	4.068	1	30	in-vitro	IIEFMO
N#Cc1ccc([C@@H](c2cccnc2)[NH+]2CCC(NC(=O)c3c(F)cccc3F)CC2)cc1	ZINC000072185045	563167953	/nfs/dbraw/zinc/16/79/53/563167953.db2.gz	YDPUFILBTRXZID-DEOSSOPVSA-N	1	1	432.474	4.215	1	30		IIEFMO
C#Cc1ccc(C(=O)NCCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc1	ZINC000028868980	563067398	/nfs/dbraw/zinc/06/73/98/563067398.db2.gz	WOZSFGJKUOKIMV-UHFFFAOYSA-N	1	1	430.379	4.307	1	30		IIEFMO
O=C1CNC(=S)N1N=C1C[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)C1	ZINC000045355622	563132632	/nfs/dbraw/zinc/13/26/32/563132632.db2.gz	LXTJGEZBFLIMEE-HDICACEKSA-N	1	1	433.364	4.232	1	30		IIEFMO
N#Cc1ccc([C@H](c2cccnc2)[NH+]2CCC(NC(=O)c3cc(F)ccc3F)CC2)cc1	ZINC000072102451	563162813	/nfs/dbraw/zinc/16/28/13/563162813.db2.gz	SZCJPADZLMILRQ-XMMPIXPASA-N	1	1	432.474	4.215	1	30		IIEFMO
COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCCc1ccnc(/C=N/O)c1O)CC2	ZINC000095573279	563185056	/nfs/dbraw/zinc/18/50/56/563185056.db2.gz	VPVGQINAOQRXHE-ISAGNRBTSA-N	1	1	447.535	4.193	1	30		IIEFMO
OC[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCC[N@@H+]12	ZINC000095876949	563194890	/nfs/dbraw/zinc/19/48/90/563194890.db2.gz	CHIYZMKJZBAWLO-WXFUMESZSA-N	1	1	434.546	4.405	1	30		IIEFMO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(CN2CC[NH+](C)CC2)c1	ZINC000045254987	563127235	/nfs/dbraw/zinc/12/72/35/563127235.db2.gz	AWKZERSILQVXCP-UHFFFAOYSA-N	1	1	426.524	4.494	1	30		IIEFMO
CCCCCC[NH+]=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000066103697	563158657	/nfs/dbraw/zinc/15/86/57/563158657.db2.gz	PDCJRODZGKBBSW-UHFFFAOYSA-N	1	1	426.348	4.064	1	30		IIEFMO
N#Cc1ccc([C@@H](c2cccnc2)[NH+]2CCC(NC(=O)c3cc(F)ccc3F)CC2)cc1	ZINC000072102452	563162827	/nfs/dbraw/zinc/16/28/27/563162827.db2.gz	SZCJPADZLMILRQ-DEOSSOPVSA-N	1	1	432.474	4.215	1	30		IIEFMO
COc1ccc2c(c1OCc1ccccc1C)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687852	563175913	/nfs/dbraw/zinc/17/59/13/563175913.db2.gz	KFXNOFGHTXRFSL-PBDKAQRYSA-N	1	1	433.548	4.200	1	30		IIEFMO
N#Cc1ccc([C@H](c2cccnc2)[NH+]2CCC(NC(=O)c3c(F)cccc3F)CC2)cc1	ZINC000072185046	563167978	/nfs/dbraw/zinc/16/79/78/563167978.db2.gz	YDPUFILBTRXZID-XMMPIXPASA-N	1	1	432.474	4.215	1	30		IIEFMO
C[N@@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1	ZINC000045227360	563125489	/nfs/dbraw/zinc/12/54/89/563125489.db2.gz	LKTLPWNADKOWPG-UHFFFAOYSA-N	1	1	443.526	4.445	1	30		IIEFMO
Cc1[nH]nc2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3C#CC(C)(C)O)cc12	ZINC000045351778	563132326	/nfs/dbraw/zinc/13/23/26/563132326.db2.gz	SLOGHVOSBVGLSQ-NRFANRHFSA-N	1	1	440.547	4.005	1	30		IIEFMO
N#Cc1ccc([C@H](c2cccnc2)[NH+]2CCC(NC(=O)c3cccc(F)c3F)CC2)cc1	ZINC000072185164	563167970	/nfs/dbraw/zinc/16/79/70/563167970.db2.gz	UTFMUFSYZYTQRD-XMMPIXPASA-N	1	1	432.474	4.215	1	30		IIEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O	ZINC000040818466	563106964	/nfs/dbraw/zinc/10/69/64/563106964.db2.gz	LENOIHWVGXSICW-LEWJYISDSA-N	1	1	432.973	4.007	1	30		IIEFMO
N#Cc1ccc2c(c1)C[N@@H+](CCC1CCC(NC(=O)c3cc4c[nH]ccc-4n3)CC1)CC2	ZINC000045229294	563125839	/nfs/dbraw/zinc/12/58/39/563125839.db2.gz	XCRGSKYMIHQZQI-UHFFFAOYSA-N	1	1	427.552	4.172	1	30		IIEFMO
CC(=O)N1CC[NH+](CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1	ZINC000045351955	563132317	/nfs/dbraw/zinc/13/23/17/563132317.db2.gz	KEBDGBLZUWTDQL-HWKANZROSA-N	1	1	428.540	4.054	1	30		IIEFMO
CCCCCCC[N@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@@H](CO)C1	ZINC000058570517	563144765	/nfs/dbraw/zinc/14/47/65/563144765.db2.gz	WVNRQLPWQFLZGA-WIYYLYMNSA-N	1	1	428.577	4.018	1	30		IIEFMO
OC[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCC[N@@H+]12	ZINC000095876947	563194880	/nfs/dbraw/zinc/19/48/80/563194880.db2.gz	CHIYZMKJZBAWLO-SMIHKQSGSA-N	1	1	434.546	4.405	1	30		IIEFMO
COc1ccc(C#CC(C)(C)[NH3+])cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ncc21	ZINC000028565838	563058198	/nfs/dbraw/zinc/05/81/98/563058198.db2.gz	OAVQAUQHQJNYKR-UHFFFAOYSA-N	1	1	434.450	4.139	1	30		IIEFMO
C[N@@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1	ZINC000045201294	563124721	/nfs/dbraw/zinc/12/47/21/563124721.db2.gz	MSUGJELGIIRTLE-UHFFFAOYSA-N	1	1	443.526	4.445	1	30		IIEFMO
N#Cc1ccc([C@@H](c2cccnc2)[NH+]2CCC(NC(=O)c3ccc(F)cc3F)CC2)cc1	ZINC000072186326	563168294	/nfs/dbraw/zinc/16/82/94/563168294.db2.gz	KRGJTEZZIDDFHB-DEOSSOPVSA-N	1	1	432.474	4.215	1	30		IIEFMO
CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1ccc(N)[nH+]c1	ZINC000085630726	291381090	/nfs/dbraw/zinc/38/10/90/291381090.db2.gz	SUOSACNWPQMYMW-MDZDMXLPSA-N	1	1	440.540	4.191	1	30	biogenic,in-vitro	IIEFMO
NC(=[NH2+])NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1	ZINC000013440195	562986237	/nfs/dbraw/zinc/98/62/37/562986237.db2.gz	LPIIJPUTCIWQJL-VWLOTQADSA-N	1	1	439.563	4.144	1	30		IIEFMO
c1ccc2nc(N3CC[NH+](CCCCCNC4=Nc5ccccc5OC4)CC3)ccc2c1	ZINC000026399991	563031860	/nfs/dbraw/zinc/03/18/60/563031860.db2.gz	AJJDVTHYWZXRCC-UHFFFAOYSA-N	1	1	429.568	4.430	1	30		IIEFMO
CC(C)[N@@H+](CCc1c2ccccc2[nH]c1C(C)(C)O)Cc1ccc(/C=C/C(=O)NO)cc1	ZINC000072113200	563163530	/nfs/dbraw/zinc/16/35/30/563163530.db2.gz	MRFBLUAPKSWGQC-BUHFOSPRSA-N	1	1	435.568	4.367	1	30		IIEFMO
O=C(/C=C(/C[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)SCCO)c1ccccc1	ZINC000013734699	563002262	/nfs/dbraw/zinc/00/22/62/563002262.db2.gz	JRUVHLFZMXLTIT-PGMHBOJBSA-N	1	1	431.985	4.116	1	30		IIEFMO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[NH+]1CCN(C)CC1	ZINC000045229573	563125930	/nfs/dbraw/zinc/12/59/30/563125930.db2.gz	YZXGGGVPIGFRIF-UHFFFAOYSA-N	1	1	440.547	4.234	1	30		IIEFMO
CCCCCNC(=S)Nc1cc(C=CC(=O)NO)ccc1SCC[NH+](CC)CC	ZINC000096939279	563200016	/nfs/dbraw/zinc/20/00/16/563200016.db2.gz	QZLNNHDYXVNXSB-ZRDIBKRKSA-N	1	1	438.663	4.116	1	30		IIEFMO