smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c(=O)c2nc3cc(-c4ccc5nc6[nH]c(=O)[nH]c(=O)c6nc5c4)ccc3nc2[nH]1	ZINC000001593201	555705213	/nfs/dbraw/zinc/70/52/13/555705213.db2.gz	KIMSTZNLOHPNGE-UHFFFAOYSA-N	0	0	426.352	0.300	40	5		ICBBRN
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000001681629	568877832	/nfs/dbraw/zinc/87/78/32/568877832.db2.gz	BRSNNJIJEZWSBU-GXCBOPRBSA-N	0	0	434.434	0.221	40	5		ICBBRN
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000004720755	556823036	/nfs/dbraw/zinc/82/30/36/556823036.db2.gz	BRSNNJIJEZWSBU-XQCUEUFKSA-N	0	0	434.434	0.221	40	5		ICBBRN
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000004720756	556823032	/nfs/dbraw/zinc/82/30/32/556823032.db2.gz	BRSNNJIJEZWSBU-MZXFEWSRSA-N	0	0	434.434	0.221	40	5		ICBBRN
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000004720757	556894855	/nfs/dbraw/zinc/89/48/55/556894855.db2.gz	BRSNNJIJEZWSBU-YPHNTLSLSA-N	0	0	434.434	0.221	40	5		ICBBRN
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccccc2[N+](=O)[O-])n1	ZINC000004720758	556894880	/nfs/dbraw/zinc/89/48/80/556894880.db2.gz	NYKLJFUOUDMWDF-XQCUEUFKSA-N	0	0	434.434	0.221	40	5		ICBBRN
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccccc2[N+](=O)[O-])n1	ZINC000004720760	556894836	/nfs/dbraw/zinc/89/48/36/556894836.db2.gz	NYKLJFUOUDMWDF-MZXFEWSRSA-N	0	0	434.434	0.221	40	5		ICBBRN
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccccc2[N+](=O)[O-])n1	ZINC000004720761	556894806	/nfs/dbraw/zinc/89/48/06/556894806.db2.gz	NYKLJFUOUDMWDF-GXCBOPRBSA-N	0	0	434.434	0.221	40	5		ICBBRN
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccccc2[N+](=O)[O-])n1	ZINC000004720762	556894714	/nfs/dbraw/zinc/89/47/14/556894714.db2.gz	NYKLJFUOUDMWDF-YPHNTLSLSA-N	0	0	434.434	0.221	40	5		ICBBRN
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004879998	557399538	/nfs/dbraw/zinc/39/95/38/557399538.db2.gz	KNMYYGDKEDVLRB-VLXAULBPSA-N	0	0	428.354	0.074	40	5		ICBBRN
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004879999	557399578	/nfs/dbraw/zinc/39/95/78/557399578.db2.gz	KNMYYGDKEDVLRB-VPWBDBDCSA-N	0	0	428.354	0.074	40	5		ICBBRN
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004880001	557399551	/nfs/dbraw/zinc/39/95/51/557399551.db2.gz	KNMYYGDKEDVLRB-ZWUHOBOKSA-N	0	0	428.354	0.074	40	5		ICBBRN
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004880002	557399510	/nfs/dbraw/zinc/39/95/10/557399510.db2.gz	KNMYYGDKEDVLRB-RSUWNVLCSA-N	0	0	428.354	0.074	40	5		ICBBRN
O=C(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1O)c1ccc([N+](=O)[O-])cc1	ZINC000004975132	557420685	/nfs/dbraw/zinc/42/06/85/557420685.db2.gz	PQYWNZDKESUMSN-JHJVBQTASA-N	0	0	445.306	0.969	40	5		ICBBRN
O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1O)c1ccc([N+](=O)[O-])cc1	ZINC000004975133	557420766	/nfs/dbraw/zinc/42/07/66/557420766.db2.gz	PQYWNZDKESUMSN-FRRDWIJNSA-N	0	0	445.306	0.969	40	5		ICBBRN
O=C(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O)c1ccc([N+](=O)[O-])cc1	ZINC000004975134	557420819	/nfs/dbraw/zinc/42/08/19/557420819.db2.gz	PQYWNZDKESUMSN-YNEHKIRRSA-N	0	0	445.306	0.969	40	5		ICBBRN
O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O)c1ccc([N+](=O)[O-])cc1	ZINC000004975135	557420756	/nfs/dbraw/zinc/42/07/56/557420756.db2.gz	PQYWNZDKESUMSN-RWMBFGLXSA-N	0	0	445.306	0.969	40	5		ICBBRN
C/C=C(/C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	ZINC000005132534	556033221	/nfs/dbraw/zinc/03/32/21/556033221.db2.gz	AABILZKQMVKFHP-HCUGMSESSA-N	0	0	427.494	0.971	40	5		ICBBRN
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	ZINC000005132559	568904445	/nfs/dbraw/zinc/90/44/45/568904445.db2.gz	AABILZKQMVKFHP-LZUZPLOVSA-N	0	0	427.494	0.971	40	5		ICBBRN
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005519778	556057859	/nfs/dbraw/zinc/05/78/59/556057859.db2.gz	DDJIQUDESRUYJL-XZDPQHSOSA-N	0	0	443.365	0.292	40	5		ICBBRN
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005519779	556820519	/nfs/dbraw/zinc/82/05/19/556820519.db2.gz	DDJIQUDESRUYJL-LCGIIJARSA-N	0	0	443.365	0.292	40	5		ICBBRN
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005519784	556820504	/nfs/dbraw/zinc/82/05/04/556820504.db2.gz	DDJIQUDESRUYJL-UKMLZYKCSA-N	0	0	443.365	0.292	40	5		ICBBRN
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005519786	556820579	/nfs/dbraw/zinc/82/05/79/556820579.db2.gz	DDJIQUDESRUYJL-DRPJVOAASA-N	0	0	443.365	0.292	40	5		ICBBRN
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nonc21	ZINC000005706999	557282982	/nfs/dbraw/zinc/28/29/82/557282982.db2.gz	DACJPCIARMDNIA-SREFDEKSSA-N	0	0	447.389	0.033	40	5		ICBBRN
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nonc21	ZINC000005707000	557282848	/nfs/dbraw/zinc/28/28/48/557282848.db2.gz	DACJPCIARMDNIA-VGCIZADSSA-N	0	0	447.389	0.033	40	5		ICBBRN
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nonc21	ZINC000005707001	557282856	/nfs/dbraw/zinc/28/28/56/557282856.db2.gz	DACJPCIARMDNIA-ILFRQTMCSA-N	0	0	447.389	0.033	40	5		ICBBRN
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nonc21	ZINC000005707002	557282923	/nfs/dbraw/zinc/28/29/23/557282923.db2.gz	DACJPCIARMDNIA-RBFYFKTFSA-N	0	0	447.389	0.033	40	5		ICBBRN
COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]c1=O	ZINC000005723909	557459270	/nfs/dbraw/zinc/45/92/70/557459270.db2.gz	XIZZHMUBNKOJMX-CQSZACIVSA-N	0	0	438.352	0.865	40	5		ICBBRN
O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NC(CO)(CO)CO)c([N+](=O)[O-])c2)c1	ZINC000006444690	568906919	/nfs/dbraw/zinc/90/69/19/568906919.db2.gz	PXCDUIRDRBJPDO-UHFFFAOYSA-N	0	0	427.391	0.463	40	5		ICBBRN
O=C(COc1ccc([S@@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1	ZINC000009082890	569293497	/nfs/dbraw/zinc/29/34/97/569293497.db2.gz	XITCAOXRNXLVQA-BNKHSPDUSA-N	0	0	430.382	0.904	40	5		ICBBRN
O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1	ZINC000009082891	569293511	/nfs/dbraw/zinc/29/35/11/569293511.db2.gz	XITCAOXRNXLVQA-MSDCIOCKSA-N	0	0	430.382	0.904	40	5		ICBBRN
O=C(COc1ccc([S@@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1	ZINC000009082893	569293562	/nfs/dbraw/zinc/29/35/62/569293562.db2.gz	XITCAOXRNXLVQA-PGDKLEMZSA-N	0	0	430.382	0.904	40	5		ICBBRN
O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1	ZINC000009082897	569293528	/nfs/dbraw/zinc/29/35/28/569293528.db2.gz	XITCAOXRNXLVQA-DGXCBMPPSA-N	0	0	430.382	0.904	40	5		ICBBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	ZINC000009355943	569295810	/nfs/dbraw/zinc/29/58/10/569295810.db2.gz	JFMDESUBWXLELI-NLDJYOPPSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	ZINC000009355944	569295835	/nfs/dbraw/zinc/29/58/35/569295835.db2.gz	JFMDESUBWXLELI-QCBUCWTNSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)c([N+](=O)[O-])c1	ZINC000009356242	569295845	/nfs/dbraw/zinc/29/58/45/569295845.db2.gz	XPCQTJWFEXSYPN-NLDJYOPPSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)c([N+](=O)[O-])c1	ZINC000009356243	569295875	/nfs/dbraw/zinc/29/58/75/569295875.db2.gz	XPCQTJWFEXSYPN-QCBUCWTNSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	ZINC000009426247	569296184	/nfs/dbraw/zinc/29/61/84/569296184.db2.gz	QIBNAKCYMRPWJF-CQNRTFJUSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	ZINC000009426248	569296156	/nfs/dbraw/zinc/29/61/56/569296156.db2.gz	QIBNAKCYMRPWJF-NOUYOMCBSA-N	0	0	446.368	0.869	40	5		ICBBRN
CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1	ZINC000009487072	132319069	/nfs/dbraw/zinc/31/90/69/132319069.db2.gz	BXQJZILBJOAUSY-UYHHGJEOSA-N	0	0	430.417	0.994	40	5		ICBBRN
O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1	ZINC000009612492	569297418	/nfs/dbraw/zinc/29/74/18/569297418.db2.gz	QLARTDINWQSLSK-MRVPVSSYSA-N	0	0	445.397	0.604	40	5		ICBBRN
O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1	ZINC000009612493	569297473	/nfs/dbraw/zinc/29/74/73/569297473.db2.gz	QLARTDINWQSLSK-QMMMGPOBSA-N	0	0	445.397	0.604	40	5		ICBBRN
CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)c2)CC1	ZINC000010012457	132334024	/nfs/dbraw/zinc/33/40/24/132334024.db2.gz	OQBOLWCUZOJFOV-UHFFFAOYSA-N	0	0	439.538	0.981	40	5		ICBBRN
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000010040403	569220919	/nfs/dbraw/zinc/22/09/19/569220919.db2.gz	DHGIUTMHZJYXLK-UHFFFAOYSA-N	0	0	449.441	0.724	40	5		ICBBRN
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000010040911	569220881	/nfs/dbraw/zinc/22/08/81/569220881.db2.gz	YVKWMHRWBHOTIM-UHFFFAOYSA-N	0	0	449.441	0.724	40	5		ICBBRN
CCOC(=O)N1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)CC1	ZINC000010338467	569223583	/nfs/dbraw/zinc/22/35/83/569223583.db2.gz	CUXKXGFANCJODH-UHFFFAOYSA-N	0	0	428.467	0.970	40	5		ICBBRN
Cn1c2nnc(COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])n2c2ccccc2c1=O	ZINC000012552193	527126867	/nfs/dbraw/zinc/12/68/67/527126867.db2.gz	KSKTYANLPITPGG-UHFFFAOYSA-N	0	0	430.402	0.716	40	5		ICBBRN
COC(=O)C1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)CC1	ZINC000013676651	556709825	/nfs/dbraw/zinc/70/98/25/556709825.db2.gz	HEUMFLWPIZJVMF-UHFFFAOYSA-N	0	0	429.451	0.781	40	5		ICBBRN
Cn1c2c(c(=O)n(C)c1=O)[C@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(=O)N2	ZINC000014943892	527090645	/nfs/dbraw/zinc/09/06/45/527090645.db2.gz	RQZLGRFMUBKPJH-OAHLLOKOSA-N	0	0	427.295	0.132	40	5		ICBBRN
Cn1c2c(c(=O)n(C)c1=O)[C@@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(=O)N2	ZINC000014943894	527091069	/nfs/dbraw/zinc/09/10/69/527091069.db2.gz	RQZLGRFMUBKPJH-HNNXBMFYSA-N	0	0	427.295	0.132	40	5		ICBBRN
CC(=O)/N=c1\sc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc2n1N(C(C)=O)C(C)=O	ZINC000016138778	568871871	/nfs/dbraw/zinc/87/18/71/568871871.db2.gz	FYMRUAJYHOWBEV-NXVVXOECSA-N	0	0	433.362	0.941	40	5		ICBBRN
O=C(C(Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)N1CCOCC1)N1CCOCC1	ZINC000016431415	568900371	/nfs/dbraw/zinc/90/03/71/568900371.db2.gz	CMVPOGKXJMXLEL-UHFFFAOYSA-N	0	0	435.462	0.649	40	5		ICBBRN
C[C@@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@@H](C)CO	ZINC000016576494	568921519	/nfs/dbraw/zinc/92/15/19/568921519.db2.gz	WMQAUZBLCVGRRV-QWRGUYRKSA-N	0	0	425.467	0.031	40	5		ICBBRN
C[C@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@@H](C)CO	ZINC000016576495	568921522	/nfs/dbraw/zinc/92/15/22/568921522.db2.gz	WMQAUZBLCVGRRV-WDEREUQCSA-N	0	0	425.467	0.031	40	5		ICBBRN
C[C@H](CO)NC(=O)Cn1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N[C@@H](C)CO	ZINC000016576497	524558761	/nfs/dbraw/zinc/55/87/61/524558761.db2.gz	WMQAUZBLCVGRRV-MNOVXSKESA-N	0	0	425.467	0.031	40	5		ICBBRN
C[C@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@H](C)CO	ZINC000016576498	568921483	/nfs/dbraw/zinc/92/14/83/568921483.db2.gz	WMQAUZBLCVGRRV-GHMZBOCLSA-N	0	0	425.467	0.031	40	5		ICBBRN
CC(=O)OCCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c1nc1ccccn1c2=O	ZINC000016741230	556990831	/nfs/dbraw/zinc/99/08/31/556990831.db2.gz	AJZGSVVFCWDXHR-AWEZNQCLSA-N	0	0	425.445	0.601	40	5		ICBBRN
CC(=O)OCCn1c(=N)c(C(=O)NC[C@H]2CCCO2)cc2c1nc1ccccn1c2=O	ZINC000016741231	556990836	/nfs/dbraw/zinc/99/08/36/556990836.db2.gz	AJZGSVVFCWDXHR-CQSZACIVSA-N	0	0	425.445	0.601	40	5		ICBBRN
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Cc1nn(C)cc1[C@@H]1C(C(N)=O)=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n21	ZINC000017102093	569173918	/nfs/dbraw/zinc/17/39/18/569173918.db2.gz	YNXJDWDBMVAFLK-YBYKNVHQSA-N	0	0	438.469	0.671	40	5		ICBBRN
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COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)c([N+](=O)[O-])c1	ZINC000169683808	568997600	/nfs/dbraw/zinc/99/76/00/568997600.db2.gz	XPCQTJWFEXSYPN-KSVNGYGVSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@@H]3O2)c([N+](=O)[O-])c1	ZINC000169683809	568997578	/nfs/dbraw/zinc/99/75/78/568997578.db2.gz	XPCQTJWFEXSYPN-ZKNHNOBHSA-N	0	0	446.368	0.869	40	5		ICBBRN
CCOC(=O)N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)CC1	ZINC000220025793	556645055	/nfs/dbraw/zinc/64/50/55/556645055.db2.gz	YUSLPPZLBSJLAE-UHFFFAOYSA-N	0	0	428.467	0.970	40	5		ICBBRN
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCCN1CCOCC1)S(C)(=O)=O	ZINC000220391980	557135587	/nfs/dbraw/zinc/13/55/87/557135587.db2.gz	ZJDDNSRBYBSEMA-HNNXBMFYSA-N	0	0	428.511	0.896	40	5		ICBBRN
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COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCN1CCOCC1)S(C)(=O)=O	ZINC000222370929	568640162	/nfs/dbraw/zinc/64/01/62/568640162.db2.gz	AZSTVLLXWIVVKD-UHFFFAOYSA-N	0	0	444.510	0.598	40	5		ICBBRN
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCN1CCOCC1)S(C)(=O)=O	ZINC000222376558	568639512	/nfs/dbraw/zinc/63/95/12/568639512.db2.gz	HEQXNICGLQWHSK-UHFFFAOYSA-N	0	0	428.511	0.898	40	5		ICBBRN
CC[C@@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000222525779	568650296	/nfs/dbraw/zinc/65/02/96/568650296.db2.gz	JWEQDCRSTMDGHB-KRWDZBQOSA-N	0	0	428.511	0.978	40	5		ICBBRN
CC[C@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000222525846	568650281	/nfs/dbraw/zinc/65/02/81/568650281.db2.gz	JWEQDCRSTMDGHB-QGZVFWFLSA-N	0	0	428.511	0.978	40	5		ICBBRN
CC[C@@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000222539732	568652022	/nfs/dbraw/zinc/65/20/22/568652022.db2.gz	CJZIDEHQYRMDNY-INIZCTEOSA-N	0	0	428.511	0.896	40	5		ICBBRN
CC[C@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000222539805	568651896	/nfs/dbraw/zinc/65/18/96/568651896.db2.gz	CJZIDEHQYRMDNY-MRXNPFEDSA-N	0	0	428.511	0.896	40	5		ICBBRN
CC[C@@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222547977	568652547	/nfs/dbraw/zinc/65/25/47/568652547.db2.gz	YMJFEZHJQQDTNG-HNNXBMFYSA-N	0	0	444.510	0.596	40	5		ICBBRN
CC[C@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222548038	568652675	/nfs/dbraw/zinc/65/26/75/568652675.db2.gz	YMJFEZHJQQDTNG-OAHLLOKOSA-N	0	0	444.510	0.596	40	5		ICBBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1	ZINC000226649467	569427262	/nfs/dbraw/zinc/42/72/62/569427262.db2.gz	JFMDESUBWXLELI-KSVNGYGVSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@@H]2O1	ZINC000226649477	569427291	/nfs/dbraw/zinc/42/72/91/569427291.db2.gz	JFMDESUBWXLELI-ZKNHNOBHSA-N	0	0	446.368	0.869	40	5		ICBBRN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1	ZINC000226654795	569427326	/nfs/dbraw/zinc/42/73/26/569427326.db2.gz	QIBNAKCYMRPWJF-NCLAMWEWSA-N	0	0	446.368	0.869	40	5		ICBBRN
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