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@@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C[N@@H+](C)CC2)c1ccccc1	ZINC000020528343	525125325	/nfs/dbraw/zinc/12/53/25/525125325.db2.gz	WKMYSWNNSHHJGM-GOSISDBHSA-N	1	1	442.588	4.578	40	30		IJEBMO
Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1	ZINC000585295063	568632689	/nfs/dbraw/zinc/63/26/89/568632689.db2.gz	YVDWFSPCSQLGBR-DEOSSOPVSA-N	1	1	444.587	4.917	40	30		IJEBMO
Cc1nn(C(C)C)c(C)c1C[N@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1	ZINC000585295063	568632690	/nfs/dbraw/zinc/63/26/90/568632690.db2.gz	YVDWFSPCSQLGBR-DEOSSOPVSA-N	1	1	444.587	4.917	40	30		IJEBMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000085867278	534452420	/nfs/dbraw/zinc/45/24/20/534452420.db2.gz	QJALQDMFCVLXKM-PDFBARFQSA-N	1	1	438.612	4.520	40	30		IJEBMO
C[N@H+]1CCc2nc(SCC(=O)OCc3ccccc3)c(C#N)c(-c3cccs3)c2C1	ZINC000020458513	524002135	/nfs/dbraw/zinc/00/21/35/524002135.db2.gz	JGBQFJHYGXREKU-UHFFFAOYSA-N	1	1	435.574	4.505	40	30		IJEBMO
C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1	ZINC000038855769	518939626	/nfs/dbraw/zinc/93/96/26/518939626.db2.gz	LRCYYFNTMDVVSG-UHFFFAOYSA-N	1	1	446.378	4.760	40	30		IJEBMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000085889064	534451961	/nfs/dbraw/zinc/45/19/61/534451961.db2.gz	NXYQZNKEFFIDPK-PDFBARFQSA-N	1	1	438.612	4.520	40	30		IJEBMO
CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@@H+](Cc3cccc(C#N)c3)C2)cc1	ZINC000020503445	525947827	/nfs/dbraw/zinc/94/78/27/525947827.db2.gz	HFWBAEQZVZJYNF-RBBKRZOGSA-N	1	1	427.573	4.728	40	30	biogenic,in-vitro	IJEBMO
COc1ccc(CC[N@@H+](C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	ZINC000065739555	523940063	/nfs/dbraw/zinc/94/00/63/523940063.db2.gz	AREHFLBSUIDYNI-AREMUKBSSA-N	1	1	440.584	4.703	40	30	in-vitro	IJEBMO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CC=C(c2ccc(Cl)cc2)CC1	ZINC000012885709	525347974	/nfs/dbraw/zinc/34/79/74/525347974.db2.gz	QCNKAZWHIYYSCC-SDLUQVTBSA-N	1	1	441.999	4.956	40	30		IJEBMO
N#Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)c(F)c1	ZINC000014273636	557433309	/nfs/dbraw/zinc/43/33/09/557433309.db2.gz	VZPCISLSIHBIKX-UHFFFAOYSA-N	1	1	448.929	4.925	40	30		IJEBMO
COc1ccc(/N=C2/c3cc(Br)ccc3N(C[NH+]3CCCCCC3)C2=O)cc1	ZINC000101560124	568791895	/nfs/dbraw/zinc/79/18/95/568791895.db2.gz	RUNRQMDUOTZADI-FLFQWRMESA-N	1	1	442.357	4.759	40	30		IJEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000057774150	518330718	/nfs/dbraw/zinc/33/07/18/518330718.db2.gz	RFQMMVIMEAYNKJ-OFVILXPXSA-N	1	1	445.588	4.538	40	30		IJEBMO
O/N=C1\C[C@@H]2[NH2+][C@H](c3ccccc3OCCOCCOc3ccccc32)[C@H]1c1ccccc1	ZINC000036556687	527590124	/nfs/dbraw/zinc/59/01/24/527590124.db2.gz	VKKWQGOIAYICRL-WNBKGHPTSA-N	1	1	444.531	4.864	40	30		IJEBMO
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2cccc(C)c2)C1	ZINC000019234961	568853522	/nfs/dbraw/zinc/85/35/22/568853522.db2.gz	NZVQETRLKXDXCZ-NDEPHWFRSA-N	1	1	440.591	4.579	40	30		IJEBMO
N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)cn2)cn1	ZINC000585293425	569583086	/nfs/dbraw/zinc/58/30/86/569583086.db2.gz	HERGCFWAAYSGHJ-DEOSSOPVSA-N	1	1	440.551	5.145	40	30		IJEBMO
N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)cn2)cn1	ZINC000585293425	569583087	/nfs/dbraw/zinc/58/30/87/569583087.db2.gz	HERGCFWAAYSGHJ-DEOSSOPVSA-N	1	1	440.551	5.145	40	30		IJEBMO
COc1cc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)ccc1O	ZINC000022056453	522327838	/nfs/dbraw/zinc/32/78/38/522327838.db2.gz	CAAKRPRWCVWYAO-SANMLTNESA-N	1	1	440.584	4.790	40	30	in-vitro	IJEBMO
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@H+](Cc2cccc(C)n2)C1	ZINC000019236189	568853812	/nfs/dbraw/zinc/85/38/12/568853812.db2.gz	JFVCKCASJKGKPQ-MUUNZHRXSA-N	1	1	440.591	4.579	40	30		IJEBMO
CC[N@@H+](CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1	ZINC000022059075	520295981	/nfs/dbraw/zinc/29/59/81/520295981.db2.gz	ACFBHRDVWZCUKG-MUUNZHRXSA-N	1	1	449.591	4.532	40	30	in-vitro	IJEBMO
Cc1ccc(/C(=N\c2ccccc2)NC(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000036293407	525941644	/nfs/dbraw/zinc/94/16/44/525941644.db2.gz	GRJLADMXYIUYDJ-UHFFFAOYSA-N	1	1	428.605	4.766	40	30		IJEBMO
Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1	ZINC000585295064	568632209	/nfs/dbraw/zinc/63/22/09/568632209.db2.gz	YVDWFSPCSQLGBR-XMMPIXPASA-N	1	1	444.587	4.917	40	30		IJEBMO
Cc1nn(C(C)C)c(C)c1C[N@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1	ZINC000585295064	568632212	/nfs/dbraw/zinc/63/22/12/568632212.db2.gz	YVDWFSPCSQLGBR-XMMPIXPASA-N	1	1	444.587	4.917	40	30		IJEBMO
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@H+](Cc2cccc(C)n2)C1	ZINC000019236188	568853804	/nfs/dbraw/zinc/85/38/04/568853804.db2.gz	JFVCKCASJKGKPQ-NDEPHWFRSA-N	1	1	440.591	4.579	40	30		IJEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000227306179	569183201	/nfs/dbraw/zinc/18/32/01/569183201.db2.gz	RFQMMVIMEAYNKJ-SQJMNOBHSA-N	1	1	445.588	4.538	40	30		IJEBMO
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2cccc(Cl)c2)C1	ZINC000019014209	568852799	/nfs/dbraw/zinc/85/27/99/568852799.db2.gz	DXSVVXQIQDADHH-MHZLTWQESA-N	1	1	443.978	4.586	40	30		IJEBMO
Cc1cc2c(c3c1C(=O)/C(=C/c1ccco1)O3)CN(C[C@@H]1CCC[N@H+]3CCCC[C@H]13)CO2	ZINC000032502309	569461915	/nfs/dbraw/zinc/46/19/15/569461915.db2.gz	KTDDRKXHYSUAPM-GDWUGHFKSA-N	1	1	434.536	4.621	40	30		IJEBMO
C=CCn1ncc(C[N@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C	ZINC000019219912	568853829	/nfs/dbraw/zinc/85/38/29/568853829.db2.gz	VCSLNEYSIFFOQV-IBGZPJMESA-N	1	1	444.501	4.684	40	30		IJEBMO
C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1	ZINC000038855767	518939858	/nfs/dbraw/zinc/93/98/58/518939858.db2.gz	YTGNSMHNBIPXBE-UHFFFAOYSA-N	1	1	446.378	4.760	40	30		IJEBMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000085889069	534451332	/nfs/dbraw/zinc/45/13/32/534451332.db2.gz	NXYQZNKEFFIDPK-UVNKEFLNSA-N	1	1	438.612	4.520	40	30		IJEBMO
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](Cc3cccc(C#N)c3)C2)cc1	ZINC000020503249	525946957	/nfs/dbraw/zinc/94/69/57/525946957.db2.gz	JYGPRMBZNFBKTI-RBBKRZOGSA-N	1	1	427.573	4.728	40	30	biogenic,in-vitro	IJEBMO
Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2CCOCc2ccccc2)n1	ZINC000585294456	568633241	/nfs/dbraw/zinc/63/32/41/568633241.db2.gz	RQJWNUCKRHXCOI-XMMPIXPASA-N	1	1	428.540	4.539	40	30		IJEBMO
N#Cc1ccccc1COc1ccccc1C(=S)N1CC[NH+](Cc2ccccc2)CC1	ZINC000033734408	569246303	/nfs/dbraw/zinc/24/63/03/569246303.db2.gz	UOQWEMIJNGUGGQ-UHFFFAOYSA-N	1	1	427.573	4.631	40	30		IJEBMO
N#Cc1c(=O)[nH]c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1-c1ccccc1	ZINC000019646212	569325051	/nfs/dbraw/zinc/32/50/51/569325051.db2.gz	SZZJHBFKTZAPCM-UHFFFAOYSA-N	1	1	447.542	4.632	40	30		IJEBMO
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2cccc(C)c2)C1	ZINC000019234962	518923977	/nfs/dbraw/zinc/92/39/77/518923977.db2.gz	NZVQETRLKXDXCZ-MUUNZHRXSA-N	1	1	440.591	4.579	40	30		IJEBMO
CC(C)(O)C#Cc1ccc(C[N@@H+]2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc1	ZINC000072395571	519331544	/nfs/dbraw/zinc/33/15/44/519331544.db2.gz	QHWGSMFABNLENG-FCHUYYIVSA-N	1	1	435.518	4.853	40	30		IJEBMO
Cc1cc(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2Cl)ccc1Br	ZINC000016282251	556596781	/nfs/dbraw/zinc/59/67/81/556596781.db2.gz	CQBNNLBMLIEXSB-UHFFFAOYSA-N	1	1	446.128	4.501	40	30		IJEBMO
C=CCSc1nnc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)s1	ZINC000225176692	556681534	/nfs/dbraw/zinc/68/15/34/556681534.db2.gz	BEICNNFXYXFSJC-UHFFFAOYSA-N	1	1	443.425	4.974	40	30		IJEBMO
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2cccc(Cl)c2)C1	ZINC000019014211	568853202	/nfs/dbraw/zinc/85/32/02/568853202.db2.gz	DXSVVXQIQDADHH-HHHXNRCGSA-N	1	1	443.978	4.586	40	30		IJEBMO
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccc(C)n2)C1	ZINC000019236194	568853595	/nfs/dbraw/zinc/85/35/95/568853595.db2.gz	NBEDSNMSKJTAMX-NDEPHWFRSA-N	1	1	440.591	4.579	40	30		IJEBMO
CC[N@@H+](CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1	ZINC000022059071	520296143	/nfs/dbraw/zinc/29/61/43/520296143.db2.gz	ACFBHRDVWZCUKG-NDEPHWFRSA-N	1	1	449.591	4.532	40	30	in-vitro	IJEBMO
C=CCOc1ccc(Br)cc1C(=S)N1CC[NH+](Cc2ccccc2)CC1	ZINC000108273575	569252857	/nfs/dbraw/zinc/25/28/57/569252857.db2.gz	AUUAHXLNTJWEMQ-UHFFFAOYSA-N	1	1	431.399	4.507	40	30		IJEBMO
COc1cc(CC[N@@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)ccc1O	ZINC000022056448	522327810	/nfs/dbraw/zinc/32/78/10/522327810.db2.gz	CAAKRPRWCVWYAO-AREMUKBSSA-N	1	1	440.584	4.790	40	30	in-vitro	IJEBMO
C=CCn1nc(C)c(-c2cc(C(=O)Nc3ccc(C[NH+]4CCCCCC4)cc3)[nH]n2)c1C	ZINC000019578223	568854510	/nfs/dbraw/zinc/85/45/10/568854510.db2.gz	JMUOCHKHCCSIJL-UHFFFAOYSA-N	1	1	432.572	4.704	40	30		IJEBMO
CCCCn1cc(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)n1	ZINC000585294279	557233978	/nfs/dbraw/zinc/23/39/78/557233978.db2.gz	PFPUZMRKEXQIGM-XMMPIXPASA-N	1	1	444.587	4.828	40	30		IJEBMO
CCCCn1cc(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)n1	ZINC000585294279	557233982	/nfs/dbraw/zinc/23/39/82/557233982.db2.gz	PFPUZMRKEXQIGM-XMMPIXPASA-N	1	1	444.587	4.828	40	30		IJEBMO
O/N=C1\C[C@@H]2[NH2+][C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@@H]1c1ccccc1	ZINC000015085763	568642235	/nfs/dbraw/zinc/64/22/35/568642235.db2.gz	VKKWQGOIAYICRL-UPXWBLNBSA-N	1	1	444.531	4.864	40	30		IJEBMO
C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1	ZINC000038855765	518939809	/nfs/dbraw/zinc/93/98/09/518939809.db2.gz	HEWDRKXYXZWTQJ-UHFFFAOYSA-N	1	1	446.378	4.760	40	30		IJEBMO
C=CCSc1nnc(NC(=O)C2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)s1	ZINC000225427728	556682469	/nfs/dbraw/zinc/68/24/69/556682469.db2.gz	GJNDMOULPVQIDF-UHFFFAOYSA-N	1	1	443.425	4.974	40	30		IJEBMO
CCCn1c(C)cc(C[N@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C	ZINC000585295297	569583906	/nfs/dbraw/zinc/58/39/06/569583906.db2.gz	TZKQPUBOSBSRNT-IBGZPJMESA-N	1	1	434.613	5.361	40	30		IJEBMO
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3cnc4ccccc4c3)C2)c1	ZINC000020503308	526694372	/nfs/dbraw/zinc/69/43/72/526694372.db2.gz	FCKLPIYAAGMNOE-XUZZJYLKSA-N	1	1	432.527	4.554	40	30	biogenic,in-vitro	IJEBMO
CCCCc1ncc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)[nH]1	ZINC000585295004	568633584	/nfs/dbraw/zinc/63/35/84/568633584.db2.gz	XURSCOATUPRUAO-QFIPXVFZSA-N	1	1	430.560	4.588	40	30		IJEBMO
C=CCn1ncc(C[N@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C	ZINC000019219915	568853737	/nfs/dbraw/zinc/85/37/37/568853737.db2.gz	VCSLNEYSIFFOQV-LJQANCHMSA-N	1	1	444.501	4.684	40	30		IJEBMO
N#Cc1ccc(Nc2cnc([C@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)cn2)cn1	ZINC000585293428	569583098	/nfs/dbraw/zinc/58/30/98/569583098.db2.gz	HERGCFWAAYSGHJ-XMMPIXPASA-N	1	1	440.551	5.145	40	30		IJEBMO
N#Cc1ccc(Nc2cnc([C@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)cn2)cn1	ZINC000585293428	569583099	/nfs/dbraw/zinc/58/30/99/569583099.db2.gz	HERGCFWAAYSGHJ-XMMPIXPASA-N	1	1	440.551	5.145	40	30		IJEBMO
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccc(C)n2)C1	ZINC000019236195	568853766	/nfs/dbraw/zinc/85/37/66/568853766.db2.gz	NBEDSNMSKJTAMX-MUUNZHRXSA-N	1	1	440.591	4.579	40	30		IJEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000057774155	518331034	/nfs/dbraw/zinc/33/10/34/518331034.db2.gz	RFQMMVIMEAYNKJ-BWKNWUBXSA-N	1	1	445.588	4.538	40	30		IJEBMO
C[C@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C[N@@H+](C)CC2)c1ccccc1	ZINC000020528345	524975819	/nfs/dbraw/zinc/97/58/19/524975819.db2.gz	WKMYSWNNSHHJGM-SFHVURJKSA-N	1	1	442.588	4.578	40	30		IJEBMO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CC=C(c2ccc(Cl)cc2)CC1	ZINC000012885702	525348027	/nfs/dbraw/zinc/34/80/27/525348027.db2.gz	QCNKAZWHIYYSCC-WJXVZKHPSA-N	1	1	441.999	4.956	40	30		IJEBMO
CCCCn1cc(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)n1	ZINC000585294275	557234313	/nfs/dbraw/zinc/23/43/13/557234313.db2.gz	PFPUZMRKEXQIGM-DEOSSOPVSA-N	1	1	444.587	4.828	40	30		IJEBMO
CCCCn1cc(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)n1	ZINC000585294275	557234315	/nfs/dbraw/zinc/23/43/15/557234315.db2.gz	PFPUZMRKEXQIGM-DEOSSOPVSA-N	1	1	444.587	4.828	40	30		IJEBMO
C=CCc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OC	ZINC000014396135	557434970	/nfs/dbraw/zinc/43/49/70/557434970.db2.gz	HAGXRRZKUJGGPC-UHFFFAOYSA-N	1	1	426.560	4.971	40	30		IJEBMO
CCCn1c(C)cc(C[N@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C	ZINC000585295298	569583909	/nfs/dbraw/zinc/58/39/09/569583909.db2.gz	TZKQPUBOSBSRNT-LJQANCHMSA-N	1	1	434.613	5.361	40	30		IJEBMO
C=CCSc1nnc(NC(=O)C2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)s1	ZINC000223305577	557218894	/nfs/dbraw/zinc/21/88/94/557218894.db2.gz	IKZSOGVQZCLQTG-UHFFFAOYSA-N	1	1	443.425	4.974	40	30		IJEBMO
C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)c1	ZINC000030940740	568865872	/nfs/dbraw/zinc/86/58/72/568865872.db2.gz	MOISATLPTNHPGZ-UHFFFAOYSA-N	1	1	429.358	4.865	40	30		IJEBMO
Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2CCOCc2ccccc2)n1	ZINC000585294455	557234526	/nfs/dbraw/zinc/23/45/26/557234526.db2.gz	RQJWNUCKRHXCOI-DEOSSOPVSA-N	1	1	428.540	4.539	40	30		IJEBMO
CN(C)c1ccc(/C=[NH+]\Nc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCC4)cc1	ZINC000096448562	557838178	/nfs/dbraw/zinc/83/81/78/557838178.db2.gz	QLKWXINIEMDSJO-MYYYXRDXSA-N	1	1	435.597	4.964	40	30		IJEBMO
O/N=C1\C[C@@H]2[NH2+][C@H](c3ccccc3OCCOCCOc3ccccc32)[C@@H]1c1ccccc1	ZINC000015085759	568642096	/nfs/dbraw/zinc/64/20/96/568642096.db2.gz	VKKWQGOIAYICRL-NXPRPJLFSA-N	1	1	444.531	4.864	40	30		IJEBMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000085867284	534452175	/nfs/dbraw/zinc/45/21/75/534452175.db2.gz	QJALQDMFCVLXKM-UVNKEFLNSA-N	1	1	438.612	4.520	40	30		IJEBMO
COc1ccc(CC[N@@H+](C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	ZINC000065739557	523941337	/nfs/dbraw/zinc/94/13/37/523941337.db2.gz	AREHFLBSUIDYNI-SANMLTNESA-N	1	1	440.584	4.703	40	30	in-vitro	IJEBMO
O/N=C1\C[C@@H]2[NH2+][C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@H]1c1ccccc1	ZINC000036556685	527588672	/nfs/dbraw/zinc/58/86/72/527588672.db2.gz	VKKWQGOIAYICRL-XTZAUBIASA-N	1	1	444.531	4.864	40	30		IJEBMO
C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1	ZINC000030940569	568865737	/nfs/dbraw/zinc/86/57/37/568865737.db2.gz	DQNORDRORSRYGQ-UHFFFAOYSA-N	1	1	429.358	4.865	40	30		IJEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1	ZINC000227306170	569183208	/nfs/dbraw/zinc/18/32/08/569183208.db2.gz	RFQMMVIMEAYNKJ-PXDATVDWSA-N	1	1	445.588	4.538	40	30		IJEBMO