smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1Nc2ccc(F)cc2[C@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3)n[n+]12	ZINC000261363010	570167705	/nfs/dbraw/zinc/16/77/05/570167705.db2.gz	ONOHYXVTBRWHTD-XMMPIXPASA-O	1	2	458.498	3.647	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1C#N	ZINC000408571055	570204614	/nfs/dbraw/zinc/20/46/14/570204614.db2.gz	NCOQQHMHGFYYCJ-LCCOKPKOSA-N	1	2	454.486	3.705	40	30		JHEBLO
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O	ZINC000013387760	555393783	/nfs/dbraw/zinc/39/37/83/555393783.db2.gz	PCUVEZUCSRWRGP-NRFANRHFSA-N	1	2	467.909	3.919	40	30		JHEBLO
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)ccc1O	ZINC000013387760	555393786	/nfs/dbraw/zinc/39/37/86/555393786.db2.gz	PCUVEZUCSRWRGP-NRFANRHFSA-N	1	2	467.909	3.919	40	30		JHEBLO
C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408565353	570203161	/nfs/dbraw/zinc/20/31/61/570203161.db2.gz	BUABIOOSZQSWQY-KKNBWQJFSA-N	1	2	457.914	3.872	40	30		JHEBLO
N#Cc1cccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c1	ZINC000015676038	555936050	/nfs/dbraw/zinc/93/60/50/555936050.db2.gz	SHWQQDJKEREXHN-IBGZPJMESA-N	1	2	456.422	3.571	40	30	biogenic,in-vitro	JHEBLO
N#Cc1cccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c1	ZINC000015676038	555936051	/nfs/dbraw/zinc/93/60/51/555936051.db2.gz	SHWQQDJKEREXHN-IBGZPJMESA-N	1	2	456.422	3.571	40	30	biogenic,in-vitro	JHEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301395	569790351	/nfs/dbraw/zinc/79/03/51/569790351.db2.gz	YWDSHRYHEKFNSY-WGAFTOFOSA-N	1	2	471.648	3.767	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301409	569790354	/nfs/dbraw/zinc/79/03/54/569790354.db2.gz	YWDSHRYHEKFNSY-ORQAUUSJSA-N	1	2	471.648	3.767	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C(=O)OC)cc1	ZINC000261364405	570168587	/nfs/dbraw/zinc/16/85/87/570168587.db2.gz	LHMKWSGKCSFQPP-JOCHJYFZSA-O	1	2	463.539	3.505	40	30		JHEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC	ZINC000408569739	570204494	/nfs/dbraw/zinc/20/44/94/570204494.db2.gz	XNRNIGTUXKWXOF-ITVLPCRDSA-N	1	2	488.338	3.591	40	30		JHEBLO
CC(C)(C)c1ccc(Oc2ccc(/C=N/NC(=S)NCC[NH+]3CCOCC3)cc2[N+](=O)[O-])cc1	ZINC000014359810	555798681	/nfs/dbraw/zinc/79/86/81/555798681.db2.gz	GPSOSDDFYNCBBC-YZSQISJMSA-N	1	2	485.610	3.815	40	30		JHEBLO
COc1ccc(/C=C\C(=O)CCN2CC[NH+](CCC(=O)/C=C\c3ccc(OC)cc3)CC2)cc1	ZINC000031872182	556409145	/nfs/dbraw/zinc/40/91/45/556409145.db2.gz	UBGZRFOVNGZRIX-UIYSNZQUSA-N	1	2	462.590	3.966	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cn(C(C)=O)c2ccccc12	ZINC000261366130	570169372	/nfs/dbraw/zinc/16/93/72/570169372.db2.gz	XNSOHTLMRQQWIT-DEOSSOPVSA-O	1	2	472.550	3.943	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573490	570205248	/nfs/dbraw/zinc/20/52/48/570205248.db2.gz	SZIZLMUQDFSVOQ-XWXRBBKJSA-N	1	2	454.486	3.705	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573490	570205249	/nfs/dbraw/zinc/20/52/49/570205249.db2.gz	SZIZLMUQDFSVOQ-XWXRBBKJSA-N	1	2	454.486	3.705	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(C(=O)OC)cc1	ZINC000261364406	570168573	/nfs/dbraw/zinc/16/85/73/570168573.db2.gz	LHMKWSGKCSFQPP-QFIPXVFZSA-O	1	2	463.539	3.505	40	30		JHEBLO
C=CCc1cccc2c1O[C@H](CN1CC[NH+](C[C@H]3COc4cccc(CC=C)c4O3)CC1)CO2	ZINC000019365916	556345821	/nfs/dbraw/zinc/34/58/21/556345821.db2.gz	VSRFRAFEHVKQNN-PSWAGMNNSA-N	1	2	462.590	3.741	40	30		JHEBLO
C=CCc1cccc2c1O[C@H](C[NH+]1CCN(C[C@H]3COc4cccc(CC=C)c4O3)CC1)CO2	ZINC000019365916	556345822	/nfs/dbraw/zinc/34/58/22/556345822.db2.gz	VSRFRAFEHVKQNN-PSWAGMNNSA-N	1	2	462.590	3.741	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301391	569790376	/nfs/dbraw/zinc/79/03/76/569790376.db2.gz	XELPLLAYOKGQOU-UIJGKTELSA-N	1	2	475.611	3.516	40	30		JHEBLO
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918512	569863364	/nfs/dbraw/zinc/86/33/64/569863364.db2.gz	WVKNKNKVHAFAEV-LVXVQSLMSA-N	1	2	478.637	3.768	40	30		JHEBLO
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918512	569863365	/nfs/dbraw/zinc/86/33/65/569863365.db2.gz	WVKNKNKVHAFAEV-LVXVQSLMSA-N	1	2	478.637	3.768	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OCC)c(OC)c1	ZINC000261364887	570168710	/nfs/dbraw/zinc/16/87/10/570168710.db2.gz	OMIKOOVNHWXRLJ-HSZRJFAPSA-O	1	2	465.555	3.736	40	30		JHEBLO
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000009233282	519355322	/nfs/dbraw/zinc/35/53/22/519355322.db2.gz	FBZXTCSDQCEXNH-FQYNXLEYSA-N	1	2	483.659	3.767	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301462	569790336	/nfs/dbraw/zinc/79/03/36/569790336.db2.gz	BESXMKPBRCJEPO-BEXULBFXSA-N	1	2	471.648	3.685	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301381	569790395	/nfs/dbraw/zinc/79/03/95/569790395.db2.gz	XELPLLAYOKGQOU-VFVLKVLPSA-N	1	2	475.611	3.516	40	30		JHEBLO
COc1ccc2[nH]cc(CCNC(NC(O)=CSc3ccccn3)=[NH+]c3nc(C)cc(C)n3)c2c1	ZINC000018077343	556284170	/nfs/dbraw/zinc/28/41/70/556284170.db2.gz	FTJJKECKYSECKH-UHFFFAOYSA-N	1	2	489.605	3.897	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301458	569790374	/nfs/dbraw/zinc/79/03/74/569790374.db2.gz	BESXMKPBRCJEPO-WGAFTOFOSA-N	1	2	471.648	3.685	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1Cl)OCO2	ZINC000261361584	570167209	/nfs/dbraw/zinc/16/72/09/570167209.db2.gz	ACSSULXVSZITJO-OAQYLSRUSA-O	1	2	469.930	3.710	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OCC)c(OC)c1	ZINC000261364888	570168796	/nfs/dbraw/zinc/16/87/96/570168796.db2.gz	OMIKOOVNHWXRLJ-QHCPKHFHSA-O	1	2	465.555	3.736	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1C#N	ZINC000408571058	570204603	/nfs/dbraw/zinc/20/46/03/570204603.db2.gz	NCOQQHMHGFYYCJ-XWXRBBKJSA-N	1	2	454.486	3.705	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573478	570205224	/nfs/dbraw/zinc/20/52/24/570205224.db2.gz	SZIZLMUQDFSVOQ-LCCOKPKOSA-N	1	2	454.486	3.705	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573478	570205225	/nfs/dbraw/zinc/20/52/25/570205225.db2.gz	SZIZLMUQDFSVOQ-LCCOKPKOSA-N	1	2	454.486	3.705	40	30		JHEBLO
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000008740275	554642452	/nfs/dbraw/zinc/64/24/52/554642452.db2.gz	JCZWRYDTPWMMKC-PJAPCDKUSA-N	1	2	454.615	3.765	40	30	in-vitro	JHEBLO
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000008740275	554642453	/nfs/dbraw/zinc/64/24/53/554642453.db2.gz	JCZWRYDTPWMMKC-PJAPCDKUSA-N	1	2	454.615	3.765	40	30	in-vitro	JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1	ZINC000261361623	570167187	/nfs/dbraw/zinc/16/71/87/570167187.db2.gz	ALBUGRPBAYEMNB-SFHVURJKSA-O	1	2	474.360	3.864	40	30		JHEBLO
O=C1Nc2ccc(F)cc2[C@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3F)n[n+]12	ZINC000261366145	570169364	/nfs/dbraw/zinc/16/93/64/570169364.db2.gz	XOZQDFJNRORURQ-XMMPIXPASA-O	1	2	476.488	3.786	40	30		JHEBLO
C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408565352	570203205	/nfs/dbraw/zinc/20/32/05/570203205.db2.gz	BUABIOOSZQSWQY-JUBKJITFSA-N	1	2	457.914	3.872	40	30		JHEBLO
Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(C(F)(F)F)c2)NCCc2c[nH]c[nH+]2)n1	ZINC000018114567	556289164	/nfs/dbraw/zinc/28/91/64/556289164.db2.gz	XPPZDRASISYXQN-UHFFFAOYSA-N	1	2	462.505	3.833	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301464	569790429	/nfs/dbraw/zinc/79/04/29/569790429.db2.gz	BESXMKPBRCJEPO-LYZDYTFKSA-N	1	2	471.648	3.685	40	30		JHEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408564944	570202948	/nfs/dbraw/zinc/20/29/48/570202948.db2.gz	GSKVIRRETZFCHR-MAYPLETRSA-N	1	2	484.512	3.714	40	30		JHEBLO
COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408564944	570202949	/nfs/dbraw/zinc/20/29/49/570202949.db2.gz	GSKVIRRETZFCHR-MAYPLETRSA-N	1	2	484.512	3.714	40	30		JHEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC	ZINC000408569742	570204510	/nfs/dbraw/zinc/20/45/10/570204510.db2.gz	XNRNIGTUXKWXOF-JYRDAUFZSA-N	1	2	488.338	3.591	40	30		JHEBLO
C=CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12	ZINC000408575452	570205702	/nfs/dbraw/zinc/20/57/02/570205702.db2.gz	WGULEAMIYGEKQJ-ZHUQFMPJSA-N	1	2	458.312	3.582	40	30		JHEBLO
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O	ZINC000018166965	556297322	/nfs/dbraw/zinc/29/73/22/556297322.db2.gz	PCUVEZUCSRWRGP-OAQYLSRUSA-N	1	2	467.909	3.919	40	30		JHEBLO
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)ccc1O	ZINC000018166965	556297325	/nfs/dbraw/zinc/29/73/25/556297325.db2.gz	PCUVEZUCSRWRGP-OAQYLSRUSA-N	1	2	467.909	3.919	40	30		JHEBLO
COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)c1	ZINC000085387520	569709872	/nfs/dbraw/zinc/70/98/72/569709872.db2.gz	OJLVXKDPZIMHCG-DBOUEKNUSA-N	1	2	470.525	3.798	40	30		JHEBLO
COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)c1	ZINC000085387520	569709874	/nfs/dbraw/zinc/70/98/74/569709874.db2.gz	OJLVXKDPZIMHCG-DBOUEKNUSA-N	1	2	470.525	3.798	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(O)c(OC)c1	ZINC000261365690	570169200	/nfs/dbraw/zinc/16/92/00/570169200.db2.gz	UQOILTCPFZKXNA-SFHVURJKSA-O	1	2	474.360	3.864	40	30		JHEBLO
C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(C45CC6CC(CC(C6)C4)C5)n[nH]3)sc2C1	ZINC000408583443	570207289	/nfs/dbraw/zinc/20/72/89/570207289.db2.gz	URNHPZCCOCBRBH-UHFFFAOYSA-N	1	2	468.652	3.924	40	30		JHEBLO
C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(C45CC6CC(CC(C6)C4)C5)n[nH]3)sc2C1	ZINC000408583443	570207290	/nfs/dbraw/zinc/20/72/90/570207290.db2.gz	URNHPZCCOCBRBH-UHFFFAOYSA-N	1	2	468.652	3.924	40	30		JHEBLO
C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(C45CC6CC(CC(C6)C4)C5)[nH]3)sc2C1	ZINC000408583443	570207291	/nfs/dbraw/zinc/20/72/91/570207291.db2.gz	URNHPZCCOCBRBH-UHFFFAOYSA-N	1	2	468.652	3.924	40	30		JHEBLO
C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(C45CC6CC(CC(C6)C4)C5)[nH]3)sc2C1	ZINC000408583443	570207292	/nfs/dbraw/zinc/20/72/92/570207292.db2.gz	URNHPZCCOCBRBH-UHFFFAOYSA-N	1	2	468.652	3.924	40	30		JHEBLO
CCN(CC)c1ccc(/C=[NH+]\NC(N)=S)c(OCc2ccc(I)cc2)c1	ZINC000409067358	570116916	/nfs/dbraw/zinc/11/69/16/570116916.db2.gz	XTQRHBQEFHWEAK-UUYOSTAYSA-N	1	2	482.391	3.884	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1	ZINC000261361620	570167282	/nfs/dbraw/zinc/16/72/82/570167282.db2.gz	ALBUGRPBAYEMNB-GOSISDBHSA-O	1	2	474.360	3.864	40	30		JHEBLO
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@]32C(=O)Nc3ccc(F)cc32)cc1	ZINC000261364218	570168414	/nfs/dbraw/zinc/16/84/14/570168414.db2.gz	KAVRRACRUSMAMA-RUZDIDTESA-O	1	2	472.525	3.955	40	30		JHEBLO
CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000261364735	570168714	/nfs/dbraw/zinc/16/87/14/570168714.db2.gz	NJHDJUBNFRSGLU-FQEVSTJZSA-O	1	2	489.350	3.619	40	30		JHEBLO
CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000261364736	570168817	/nfs/dbraw/zinc/16/88/17/570168817.db2.gz	NJHDJUBNFRSGLU-HXUWFJFHSA-O	1	2	489.350	3.619	40	30		JHEBLO
C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408565355	570203227	/nfs/dbraw/zinc/20/32/27/570203227.db2.gz	BUABIOOSZQSWQY-VJOOLPTMSA-N	1	2	457.914	3.872	40	30		JHEBLO
COc1ccc(/C=C/C(=O)CCN2CC[NH+](CCC(=O)/C=C/c3ccc(OC)cc3)CC2)cc1	ZINC000023477038	556074730	/nfs/dbraw/zinc/07/47/30/556074730.db2.gz	UBGZRFOVNGZRIX-LQIBPGRFSA-N	1	2	462.590	3.966	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301468	569790411	/nfs/dbraw/zinc/79/04/11/569790411.db2.gz	BESXMKPBRCJEPO-ORQAUUSJSA-N	1	2	471.648	3.685	40	30		JHEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408564943	570202885	/nfs/dbraw/zinc/20/28/85/570202885.db2.gz	GSKVIRRETZFCHR-IUVRIDBFSA-N	1	2	484.512	3.714	40	30		JHEBLO
COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	ZINC000408564943	570202886	/nfs/dbraw/zinc/20/28/86/570202886.db2.gz	GSKVIRRETZFCHR-IUVRIDBFSA-N	1	2	484.512	3.714	40	30		JHEBLO
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000009233286	519355524	/nfs/dbraw/zinc/35/55/24/519355524.db2.gz	FBZXTCSDQCEXNH-ZEHQZHRVSA-N	1	2	483.659	3.767	40	30		JHEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC	ZINC000408569737	570204468	/nfs/dbraw/zinc/20/44/68/570204468.db2.gz	XNRNIGTUXKWXOF-BPAHWYKVSA-N	1	2	488.338	3.591	40	30		JHEBLO
CN(C)c1ccc(C=[NH+]Nc2nnc(SCC(=O)Nc3ccccc3Br)[nH]2)cc1	ZINC000020215648	555711822	/nfs/dbraw/zinc/71/18/22/555711822.db2.gz	ALMMWMKLEPXZHP-SRZZPIQSSA-N	1	2	474.388	3.810	40	30		JHEBLO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1	ZINC000095116727	569722070	/nfs/dbraw/zinc/72/20/70/569722070.db2.gz	HYBPLOVNEWGFHP-FQEVSTJZSA-N	1	2	453.930	3.555	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301406	569790362	/nfs/dbraw/zinc/79/03/62/569790362.db2.gz	YWDSHRYHEKFNSY-LYZDYTFKSA-N	1	2	471.648	3.767	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301451	569790391	/nfs/dbraw/zinc/79/03/91/569790391.db2.gz	YADTXILTBIDZGA-LYZDYTFKSA-N	1	2	471.648	3.685	40	30		JHEBLO
O=C1Nc2ccc(F)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3)n[n+]12	ZINC000261363007	570167666	/nfs/dbraw/zinc/16/76/66/570167666.db2.gz	ONOHYXVTBRWHTD-DEOSSOPVSA-O	1	2	458.498	3.647	40	30		JHEBLO
CCN(CC)c1ccc(C=C2CCC(=CN=Nc3ncnc(N)c3[N+](=O)[O-])C2[NH+]2CCOCC2)cc1	ZINC000012576633	556076073	/nfs/dbraw/zinc/07/60/73/556076073.db2.gz	OJEDTEMRQPQHJP-XRGDGHGBSA-N	1	2	492.584	3.675	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573483	570205234	/nfs/dbraw/zinc/20/52/34/570205234.db2.gz	SZIZLMUQDFSVOQ-MRUCXIIBSA-N	1	2	454.486	3.705	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573483	570205235	/nfs/dbraw/zinc/20/52/35/570205235.db2.gz	SZIZLMUQDFSVOQ-MRUCXIIBSA-N	1	2	454.486	3.705	40	30		JHEBLO
CC[NH+]1CCN(CC(=O)N=C2Nc3ccccc3N=C(C)[C@H]2c2ccc(OC)c(OC)c2)CC1	ZINC000023352612	556048185	/nfs/dbraw/zinc/04/81/85/556048185.db2.gz	MQKVKDPWJXWAFR-VWLOTQADSA-N	1	2	463.582	3.568	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(C)ccc1OC(C)=O	ZINC000261363972	570168252	/nfs/dbraw/zinc/16/82/52/570168252.db2.gz	IUZYWUAFNHURBU-HSZRJFAPSA-O	1	2	463.539	3.562	40	30		JHEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408564941	570202915	/nfs/dbraw/zinc/20/29/15/570202915.db2.gz	GSKVIRRETZFCHR-AHNGBTAHSA-N	1	2	484.512	3.714	40	30		JHEBLO
COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	ZINC000408564941	570202916	/nfs/dbraw/zinc/20/29/16/570202916.db2.gz	GSKVIRRETZFCHR-AHNGBTAHSA-N	1	2	484.512	3.714	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301441	569790441	/nfs/dbraw/zinc/79/04/41/569790441.db2.gz	YADTXILTBIDZGA-WGAFTOFOSA-N	1	2	471.648	3.685	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1Cl)OCO2	ZINC000261361583	570167277	/nfs/dbraw/zinc/16/72/77/570167277.db2.gz	ACSSULXVSZITJO-NRFANRHFSA-O	1	2	469.930	3.710	40	30		JHEBLO
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000009233291	519355774	/nfs/dbraw/zinc/35/57/74/519355774.db2.gz	FBZXTCSDQCEXNH-YOXMEHSTSA-N	1	2	483.659	3.767	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301445	569790380	/nfs/dbraw/zinc/79/03/80/569790380.db2.gz	YADTXILTBIDZGA-BEXULBFXSA-N	1	2	471.648	3.685	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301388	569790431	/nfs/dbraw/zinc/79/04/31/569790431.db2.gz	XELPLLAYOKGQOU-LDSXRLKVSA-N	1	2	475.611	3.516	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(Br)o1	ZINC000261361642	570167184	/nfs/dbraw/zinc/16/71/84/570167184.db2.gz	AIHAIQBJNRRUTP-GOSISDBHSA-O	1	2	460.333	3.684	40	30		JHEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408564942	570202923	/nfs/dbraw/zinc/20/29/23/570202923.db2.gz	GSKVIRRETZFCHR-CNOGLUJGSA-N	1	2	484.512	3.714	40	30		JHEBLO
COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408564942	570202924	/nfs/dbraw/zinc/20/29/24/570202924.db2.gz	GSKVIRRETZFCHR-CNOGLUJGSA-N	1	2	484.512	3.714	40	30		JHEBLO
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@H]2c1ccco1	ZINC000010342262	520264780	/nfs/dbraw/zinc/26/47/80/520264780.db2.gz	RFBCFDZGSCQTOE-VWLOTQADSA-N	1	2	459.550	3.978	40	30		JHEBLO
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@H]2c1ccco1	ZINC000010342262	520264785	/nfs/dbraw/zinc/26/47/85/520264785.db2.gz	RFBCFDZGSCQTOE-VWLOTQADSA-N	1	2	459.550	3.978	40	30		JHEBLO
C(#CCN1CC[NH+](CC#CCOCCCOc2ccccc2)CC1)COCCCOc1ccccc1	ZINC000019909930	555537487	/nfs/dbraw/zinc/53/74/87/555537487.db2.gz	SOEJOKUIKJFIMV-UHFFFAOYSA-N	1	2	490.644	3.582	40	30		JHEBLO
O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1	ZINC000409116030	570133993	/nfs/dbraw/zinc/13/39/93/570133993.db2.gz	LEJXGFGSFWLIBS-BEUUIEDKSA-N	1	2	492.645	3.850	40	30		JHEBLO
COc1ccc(/C=C/C(=O)CCN2CC[NH+](CCC(=O)/C=C\c3ccc(OC)cc3)CC2)cc1	ZINC000022040098	555865512	/nfs/dbraw/zinc/86/55/12/555865512.db2.gz	UBGZRFOVNGZRIX-INWPEIIHSA-N	1	2	462.590	3.966	40	30		JHEBLO
COc1ccc(/C=C/C(=O)CC[NH+]2CCN(CCC(=O)/C=C\c3ccc(OC)cc3)CC2)cc1	ZINC000022040098	555865515	/nfs/dbraw/zinc/86/55/15/555865515.db2.gz	UBGZRFOVNGZRIX-INWPEIIHSA-N	1	2	462.590	3.966	40	30		JHEBLO
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCC[NH+]3CCOCC3)C4)C2=O)cc1OC	ZINC000095916627	569729406	/nfs/dbraw/zinc/72/94/06/569729406.db2.gz	VGFFJCTUKPPANR-OYKKKHCWSA-N	1	2	480.561	3.503	40	30		JHEBLO
CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000261365523	570169071	/nfs/dbraw/zinc/16/90/71/570169071.db2.gz	SWYLDOAWWAHMTO-OAQYLSRUSA-O	1	2	485.387	3.870	40	30		JHEBLO
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000009239862	519355082	/nfs/dbraw/zinc/35/50/82/519355082.db2.gz	FBZXTCSDQCEXNH-LNCBQNKISA-N	1	2	483.659	3.767	40	30		JHEBLO
COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)cc1	ZINC000028182410	556316061	/nfs/dbraw/zinc/31/60/61/556316061.db2.gz	YBRLGEGOMYIAEI-DBOUEKNUSA-N	1	2	470.525	3.798	40	30		JHEBLO
COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)cc1	ZINC000028182410	556316066	/nfs/dbraw/zinc/31/60/66/556316066.db2.gz	YBRLGEGOMYIAEI-DBOUEKNUSA-N	1	2	470.525	3.798	40	30		JHEBLO
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118918499	569863376	/nfs/dbraw/zinc/86/33/76/569863376.db2.gz	JCZWRYDTPWMMKC-IKBNIAOCSA-N	1	2	454.615	3.765	40	30		JHEBLO
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118918499	569863377	/nfs/dbraw/zinc/86/33/77/569863377.db2.gz	JCZWRYDTPWMMKC-IKBNIAOCSA-N	1	2	454.615	3.765	40	30		JHEBLO
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918596	569863422	/nfs/dbraw/zinc/86/34/22/569863422.db2.gz	OTISSVUPJCZLPE-JYUUKTJCSA-N	1	2	496.652	3.724	40	30		JHEBLO
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918596	569863423	/nfs/dbraw/zinc/86/34/23/569863423.db2.gz	OTISSVUPJCZLPE-JYUUKTJCSA-N	1	2	496.652	3.724	40	30		JHEBLO
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918597	569863458	/nfs/dbraw/zinc/86/34/58/569863458.db2.gz	OTISSVUPJCZLPE-BCHOCSQLSA-N	1	2	496.652	3.724	40	30		JHEBLO
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918597	569863459	/nfs/dbraw/zinc/86/34/59/569863459.db2.gz	OTISSVUPJCZLPE-BCHOCSQLSA-N	1	2	496.652	3.724	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(C)c1OC(C)=O	ZINC000261364924	570168788	/nfs/dbraw/zinc/16/87/88/570168788.db2.gz	OSKBCYDEDITIHY-QHCPKHFHSA-O	1	2	463.539	3.562	40	30		JHEBLO
CCN(CC)c1ccc(C=[NH+]Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(O)c1	ZINC000012601170	195046452	/nfs/dbraw/zinc/04/64/52/195046452.db2.gz	JVIIJRVKTBGUJL-PXLXIMEGSA-N	1	2	463.560	3.623	40	30		JHEBLO
C=CCc1cccc2c1O[C@H](CN1CC[NH+](C[C@@H]3COc4cccc(CC=C)c4O3)CC1)CO2	ZINC000019365917	556345686	/nfs/dbraw/zinc/34/56/86/556345686.db2.gz	VSRFRAFEHVKQNN-DNQXCXABSA-N	1	2	462.590	3.741	40	30		JHEBLO
CCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n[nH]1	ZINC000408582734	570207112	/nfs/dbraw/zinc/20/71/12/570207112.db2.gz	PQZSRNVNQZPJAZ-UHFFFAOYSA-N	1	2	454.581	3.522	40	30		JHEBLO
CCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n[nH]1	ZINC000408582734	570207113	/nfs/dbraw/zinc/20/71/13/570207113.db2.gz	PQZSRNVNQZPJAZ-UHFFFAOYSA-N	1	2	454.581	3.522	40	30		JHEBLO
CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n1	ZINC000408582734	570207114	/nfs/dbraw/zinc/20/71/14/570207114.db2.gz	PQZSRNVNQZPJAZ-UHFFFAOYSA-N	1	2	454.581	3.522	40	30		JHEBLO
CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n1	ZINC000408582734	570207115	/nfs/dbraw/zinc/20/71/15/570207115.db2.gz	PQZSRNVNQZPJAZ-UHFFFAOYSA-N	1	2	454.581	3.522	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301455	569790403	/nfs/dbraw/zinc/79/04/03/569790403.db2.gz	YADTXILTBIDZGA-ORQAUUSJSA-N	1	2	471.648	3.685	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(Br)o1	ZINC000261361644	570167205	/nfs/dbraw/zinc/16/72/05/570167205.db2.gz	AIHAIQBJNRRUTP-SFHVURJKSA-O	1	2	460.333	3.684	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(O)c(OC)c1	ZINC000261365689	570169244	/nfs/dbraw/zinc/16/92/44/570169244.db2.gz	UQOILTCPFZKXNA-GOSISDBHSA-O	1	2	474.360	3.864	40	30		JHEBLO
CCOC(=O)c1c(OCc2ccc(C#N)cc2)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1C	ZINC000013534581	555488311	/nfs/dbraw/zinc/48/83/11/555488311.db2.gz	DJMMJELAGOICNC-UHFFFAOYSA-N	1	2	486.572	3.610	40	30		JHEBLO
C=CCc1cccc2c1O[C@@H](CN1CC[NH+](C[C@H]3COc4cccc(CC=C)c4O3)CC1)CO2	ZINC000019365914	556345857	/nfs/dbraw/zinc/34/58/57/556345857.db2.gz	VSRFRAFEHVKQNN-ZEQRLZLVSA-N	1	2	462.590	3.741	40	30		JHEBLO
C[NH+]1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCC#N)sc3c2)CC1	ZINC000096601905	569742363	/nfs/dbraw/zinc/74/23/63/569742363.db2.gz	QPOHQZGUAMJYNL-UHFFFAOYSA-N	1	2	451.577	3.552	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301400	569790409	/nfs/dbraw/zinc/79/04/09/569790409.db2.gz	YWDSHRYHEKFNSY-BEXULBFXSA-N	1	2	471.648	3.767	40	30		JHEBLO
CNc1c(I)cc(C=[NH+]Nc2ccccn2)cc1I	ZINC000408740597	570031898	/nfs/dbraw/zinc/03/18/98/570031898.db2.gz	HHIPEUNJBLRLCQ-QGMBQPNBSA-N	1	2	478.075	3.779	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)c(OCC)c1	ZINC000261364420	570168546	/nfs/dbraw/zinc/16/85/46/570168546.db2.gz	LJHYNGPCVMTNDL-XMMPIXPASA-O	1	2	493.565	3.652	40	30		JHEBLO
CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21	ZINC000261365522	570169061	/nfs/dbraw/zinc/16/90/61/570169061.db2.gz	SWYLDOAWWAHMTO-NRFANRHFSA-O	1	2	485.387	3.870	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cn(C(C)=O)c2ccccc12	ZINC000261366131	570169473	/nfs/dbraw/zinc/16/94/73/570169473.db2.gz	XNSOHTLMRQQWIT-XMMPIXPASA-O	1	2	472.550	3.943	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1C#N	ZINC000408571057	570204623	/nfs/dbraw/zinc/20/46/23/570204623.db2.gz	NCOQQHMHGFYYCJ-QCFZNSIKSA-N	1	2	454.486	3.705	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573486	570205253	/nfs/dbraw/zinc/20/52/53/570205253.db2.gz	SZIZLMUQDFSVOQ-QCFZNSIKSA-N	1	2	454.486	3.705	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)cc1	ZINC000408573486	570205254	/nfs/dbraw/zinc/20/52/54/570205254.db2.gz	SZIZLMUQDFSVOQ-QCFZNSIKSA-N	1	2	454.486	3.705	40	30		JHEBLO
C=CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12	ZINC000408575447	570205677	/nfs/dbraw/zinc/20/56/77/570205677.db2.gz	WGULEAMIYGEKQJ-YEAIFNLESA-N	1	2	458.312	3.582	40	30		JHEBLO
CC[NH+]1CCN(CC(=O)N=C2Nc3ccccc3N=C(C)[C@@H]2c2ccc(OC)c(OC)c2)CC1	ZINC000023352609	556048219	/nfs/dbraw/zinc/04/82/19/556048219.db2.gz	MQKVKDPWJXWAFR-RUZDIDTESA-N	1	2	463.582	3.568	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(C)ccc1OC(C)=O	ZINC000261363973	570168280	/nfs/dbraw/zinc/16/82/80/570168280.db2.gz	IUZYWUAFNHURBU-QHCPKHFHSA-O	1	2	463.539	3.562	40	30		JHEBLO
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@]32C(=O)Nc3ccc(F)cc32)cc1	ZINC000261364219	570168408	/nfs/dbraw/zinc/16/84/08/570168408.db2.gz	KAVRRACRUSMAMA-VWLOTQADSA-O	1	2	472.525	3.955	40	30		JHEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC	ZINC000408569744	570204504	/nfs/dbraw/zinc/20/45/04/570204504.db2.gz	XNRNIGTUXKWXOF-QJVOSDODSA-N	1	2	488.338	3.591	40	30		JHEBLO
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@@H]2c1ccco1	ZINC000010342263	520264338	/nfs/dbraw/zinc/26/43/38/520264338.db2.gz	RFBCFDZGSCQTOE-RUZDIDTESA-N	1	2	459.550	3.978	40	30		JHEBLO
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@@H]2c1ccco1	ZINC000010342263	520264346	/nfs/dbraw/zinc/26/43/46/520264346.db2.gz	RFBCFDZGSCQTOE-RUZDIDTESA-N	1	2	459.550	3.978	40	30		JHEBLO
C[N@@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1	ZINC000020464094	524012738	/nfs/dbraw/zinc/01/27/38/524012738.db2.gz	SQIVDRVCJNLIIJ-WMZOPIPTSA-N	1	2	457.412	3.682	40	30	biogenic,in-vitro	JHEBLO
C[N@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1	ZINC000020464094	524012742	/nfs/dbraw/zinc/01/27/42/524012742.db2.gz	SQIVDRVCJNLIIJ-WMZOPIPTSA-N	1	2	457.412	3.682	40	30	biogenic,in-vitro	JHEBLO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Cl)c1	ZINC000095116726	569722090	/nfs/dbraw/zinc/72/20/90/569722090.db2.gz	HYBPLOVNEWGFHP-HXUWFJFHSA-N	1	2	453.930	3.555	40	30		JHEBLO
C[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1C#N	ZINC000408571056	570204646	/nfs/dbraw/zinc/20/46/46/570204646.db2.gz	NCOQQHMHGFYYCJ-MRUCXIIBSA-N	1	2	454.486	3.705	40	30		JHEBLO
C=CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12	ZINC000408575440	570205674	/nfs/dbraw/zinc/20/56/74/570205674.db2.gz	WGULEAMIYGEKQJ-FSODHHQYSA-N	1	2	458.312	3.582	40	30		JHEBLO
CCN(CC)S(=O)(=O)c1ccc(N[NH+]=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)nc1	ZINC000009635493	520799119	/nfs/dbraw/zinc/79/91/19/520799119.db2.gz	JBPOHDLORZNGAO-NLRVBDNBSA-N	1	2	481.626	3.652	40	30		JHEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301383	569790443	/nfs/dbraw/zinc/79/04/43/569790443.db2.gz	XELPLLAYOKGQOU-ZILRHYJXSA-N	1	2	475.611	3.516	40	30		JHEBLO
C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408565354	570203229	/nfs/dbraw/zinc/20/32/29/570203229.db2.gz	BUABIOOSZQSWQY-SIOMPCOHSA-N	1	2	457.914	3.872	40	30		JHEBLO
C=CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12	ZINC000408575443	570205691	/nfs/dbraw/zinc/20/56/91/570205691.db2.gz	WGULEAMIYGEKQJ-JDPKWCEZSA-N	1	2	458.312	3.582	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC(C)=O)c(OCC)c1	ZINC000261364419	570168562	/nfs/dbraw/zinc/16/85/62/570168562.db2.gz	LJHYNGPCVMTNDL-DEOSSOPVSA-O	1	2	493.565	3.652	40	30		JHEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(C)c1OC(C)=O	ZINC000261364923	570168726	/nfs/dbraw/zinc/16/87/26/570168726.db2.gz	OSKBCYDEDITIHY-HSZRJFAPSA-O	1	2	463.539	3.562	40	30		JHEBLO
O=C1Nc2ccc(F)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3F)n[n+]12	ZINC000261366144	570169345	/nfs/dbraw/zinc/16/93/45/570169345.db2.gz	XOZQDFJNRORURQ-DEOSSOPVSA-O	1	2	476.488	3.786	40	30		JHEBLO