smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@@H](C(=O)C=Cc2ccccc2)C1	ZINC000254047443	717169563	/nfs/dbraw/zinc/16/95/63/717169563.db2.gz	ZHAKLYFQWBJDPB-TVDQZMRLSA-N	1	0	376.520	4.200	3	30		GIEFRO
C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C1=Cc2cc(OC)c(O)cc2CC1	ZINC000085630781	291137109	/nfs/dbraw/zinc/13/71/09/291137109.db2.gz	QHAXGIFJVNYPPV-MRXNPFEDSA-N	1	0	387.520	4.065	1	30	biogenic,in-vitro	GIEFRO
C=CCOc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCC[NH+](C)C)[nH]c4c2c1	ZINC000027548647	203784362	/nfs/dbraw/zinc/78/43/62/203784362.db2.gz	AGEBYBNJQHTEFD-UHFFFAOYSA-N	1	0	393.447	4.096	1	30		GIEFRO
CCCCCCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CC[NH2+]CC1	ZINC000038146052	205035407	/nfs/dbraw/zinc/03/54/07/205035407.db2.gz	VDSSBOCEFCWZQA-FQEVSTJZSA-N	1	0	385.552	4.026	3	30		GIEFRO
COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(C[NH+]3CCCCC3)c1)O2	ZINC000040900711	205074076	/nfs/dbraw/zinc/07/40/76/205074076.db2.gz	CTQFKVDVFZCNFM-UUYOSTAYSA-N	1	0	379.456	4.306	1	30		GIEFRO
C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)(C)Cc1c[nH]c2ccccc12	ZINC000026724680	203784107	/nfs/dbraw/zinc/78/41/07/203784107.db2.gz	IKUGRSUJJGQDNY-HXUWFJFHSA-N	1	0	378.516	4.247	1	30		GIEFRO
COC(=O)C1=C(C)N(Cc2ccccc2)C(=[NH+]CC2CC2)N[C@H]1c1ccccc1	ZINC000036379142	205015197	/nfs/dbraw/zinc/01/51/97/205015197.db2.gz	ZHRJSGYSJZWNKZ-QFIPXVFZSA-N	1	0	389.499	4.046	3	30		GIEFRO
C[C@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@@H]1c1ccc(N(C)C)cc1	ZINC000061944361	205183955	/nfs/dbraw/zinc/18/39/55/205183955.db2.gz	WJGIEDHMNLLFDO-IAAUVJCUSA-N	1	0	380.536	4.307	3	30		GIEFRO
CC[NH+](CC)CCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O	ZINC000084713328	205399269	/nfs/dbraw/zinc/39/92/69/205399269.db2.gz	AAGGVYSSHNZWQJ-ZHZULCJRSA-N	1	0	394.515	4.413	1	30		GIEFRO
Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)C[NH2+]Cc3ccc(C#N)cc3)C[C@@H]1O2	ZINC000095556713	205496852	/nfs/dbraw/zinc/49/68/52/205496852.db2.gz	APYHOIIVUFRATC-OHEPNIRZSA-N	1	0	390.483	4.190	1	30		GIEFRO
COc1cc(C(F)(F)F)ccc1-c1cccc2c(CCNC(N)=[NH2+])cccc21	ZINC000095594994	205502922	/nfs/dbraw/zinc/50/29/22/205502922.db2.gz	PVKWDOWNWNUNEL-UHFFFAOYSA-N	1	0	387.405	4.350	1	30		GIEFRO
CC1CCN(c2cc(C3CC[NH2+]CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1	ZINC000029046860	581091379	/nfs/dbraw/zinc/09/13/79/581091379.db2.gz	WRQHIXFOIZGJDI-UHFFFAOYSA-N	1	0	392.503	4.107	1	30		GIEFRO
O=C(/C=C/c1ccc(C[NH2+]CCCn2c3ccccc3c3ccccc32)cc1)NO	ZINC000013528181	581101707	/nfs/dbraw/zinc/10/17/07/581101707.db2.gz	VIWINSAOXLBVQK-CCEZHUSRSA-N	1	0	399.494	4.493	1	30		GIEFRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2	ZINC000028825409	717116309	/nfs/dbraw/zinc/11/63/09/717116309.db2.gz	CTQWKDVVICRICO-AIZNXBIQSA-N	1	0	390.507	4.471	1	30		GIEFRO
N#Cc1cccc(NC(=O)NCCC[C@@H]2C[C@H](Cc3ccccc3)CC[NH2+]2)c1	ZINC000003976511	204021998	/nfs/dbraw/zinc/02/19/98/204021998.db2.gz	FFTNCZSASXDDKK-PZJWPPBQSA-N	1	0	376.504	4.071	1	30		GIEFRO
N#Cc1ccc(C[NH+]2CCC3(CCN(C(=O)c4cccc(F)c4)CC3)CC2)cc1	ZINC000004237957	204034537	/nfs/dbraw/zinc/03/45/37/204034537.db2.gz	LIYGNSSACMLEQT-UHFFFAOYSA-N	1	0	391.490	4.216	1	30		GIEFRO
C[C@H]1C(=NO)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H]1c1ccc(N(C)C)cc1	ZINC000006576676	204184480	/nfs/dbraw/zinc/18/44/80/204184480.db2.gz	WJGIEDHMNLLFDO-QKCPIRFBSA-N	1	0	380.536	4.307	3	30		GIEFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2	ZINC000101152129	717144589	/nfs/dbraw/zinc/14/45/89/717144589.db2.gz	CTQWKDVVICRICO-JKHIJQBDSA-N	1	0	390.507	4.471	1	30		GIEFRO
C[NH2+]C/C(=C\CCC(=O)[O-])CCCCCCC[C@H](C=O)[C@@H]1C=C(CC[NH3+])CC1	ZINC000085489190	291137093	/nfs/dbraw/zinc/13/70/93/291137093.db2.gz	YFQPQWKUHBPYIB-CDSBAEHZSA-N	1	0	392.584	4.228	1	30	biogenic,in-vitro	GIEFRO
O=C1N(C[C@H]2CO2)c2ccccc2C12CC[NH+](CC1CCCCCCC1)CC2	ZINC000028528253	204875773	/nfs/dbraw/zinc/87/57/73/204875773.db2.gz	SIVRWHNYRCMUQF-FQEVSTJZSA-N	1	0	382.548	4.126	1	30		GIEFRO
CC[N@+]1(C)CC[C@](O)(/C=C/c2ccccc2)[C@@H](C(=O)C=Cc2ccccc2)C1	ZINC000254047430	717169580	/nfs/dbraw/zinc/16/95/80/717169580.db2.gz	ZHAKLYFQWBJDPB-GJMQVXKFSA-N	1	0	376.520	4.200	3	30		GIEFRO
COc1ccc2c(c1)/C(=N\OCC[NH+]1CCCCC1)c1c-2cnc2ccccc12	ZINC000064553509	222074072	/nfs/dbraw/zinc/07/40/72/222074072.db2.gz	XNYOXLFGJXQVPI-SHHOIMCASA-N	1	0	387.483	4.479	1	30		GIEFRO
N#Cc1ccc(C[N@H+]2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1	ZINC000003955774	204022782	/nfs/dbraw/zinc/02/27/82/204022782.db2.gz	GUKBUJLDXORZQN-UHFFFAOYSA-N	1	0	389.499	4.435	1	30		GIEFRO
O=C(/C=C/c1ccc(C[N@@H+]2CCC[C@H](c3c[nH]c4ccccc43)C2)cc1)NO	ZINC000049069725	205125021	/nfs/dbraw/zinc/12/50/21/205125021.db2.gz	ULWWEFQRNUGZPN-CVTTXWKISA-N	1	0	375.472	4.066	1	30		GIEFRO
C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@@H]1c1ccc(N(C)C)cc1	ZINC000061944362	205184462	/nfs/dbraw/zinc/18/44/62/205184462.db2.gz	WJGIEDHMNLLFDO-HMOKWFRKSA-N	1	0	380.536	4.307	1	30		GIEFRO
CC(C)N1CCN=C1[NH+]=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1	ZINC000072119667	205304394	/nfs/dbraw/zinc/30/43/94/205304394.db2.gz	OZQDGEJORZSZQJ-UHFFFAOYSA-N	1	0	382.339	4.327	1	30		GIEFRO
C#Cc1cccc(Nc2cc[nH+]c3cc(OCCOC)c(OCCOC)cc23)c1	ZINC000049067862	206209104	/nfs/dbraw/zinc/20/91/04/206209104.db2.gz	ZQYQKUIFZATHRG-UHFFFAOYSA-N	1	0	392.455	4.010	1	30		GIEFRO
CC[N+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1	ZINC000001613991	717088496	/nfs/dbraw/zinc/08/84/96/717088496.db2.gz	ZHAKLYFQWBJDPB-CBOBOAMNSA-N	1	0	376.520	4.200	1	30		GIEFRO
CCCCCCCC[NH+]1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1	ZINC000043023913	205082147	/nfs/dbraw/zinc/08/21/47/205082147.db2.gz	WXLTUTVHDITKRP-UHFFFAOYSA-N	1	0	395.975	4.486	1	30		GIEFRO
N=C(Nc1ccc2c(c1)CCCCN2CC[NH+]1CCCCC1)c1cccs1	ZINC000084604670	205396409	/nfs/dbraw/zinc/39/64/09/205396409.db2.gz	TZSSPPPATLBEEG-UHFFFAOYSA-N	1	0	382.577	4.414	1	30		GIEFRO
CC[N@+]1(C)CC[C@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1	ZINC000254047438	717169388	/nfs/dbraw/zinc/16/93/88/717169388.db2.gz	ZHAKLYFQWBJDPB-JRQXOODLSA-N	1	0	376.520	4.200	3	30		GIEFRO
C=CC[N@@H+](C)Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1	ZINC000013602079	206246406	/nfs/dbraw/zinc/24/64/06/206246406.db2.gz	PKPFOKUGGNZCHJ-XMMPIXPASA-N	1	0	397.515	4.409	1	30		GIEFRO
N#Cc1c2[nH]c3ccccc3n2c(=O)c(C[NH+]2CCCCC2)c1-c1ccccc1	ZINC000001654912	206388147	/nfs/dbraw/zinc/38/81/47/206388147.db2.gz	SCKRKOIKKSEPRH-UHFFFAOYSA-N	1	0	382.467	4.305	1	30		GIEFRO
CC(C)(Cc1cc2ccccc2s1)[NH2+]C[C@H](O)COc1ccccc1C#N	ZINC000028564458	207344036	/nfs/dbraw/zinc/34/40/36/207344036.db2.gz	QDANYWJDGOEFMO-SFHVURJKSA-N	1	0	380.513	4.124	1	30		GIEFRO
CCCOc1ccc(-c2scc(-c3ccccc3)c2CC(=O)NC(N)=[NH2+])cc1	ZINC000028826081	207349837	/nfs/dbraw/zinc/34/98/37/207349837.db2.gz	RGQVUAAPNNDCJY-UHFFFAOYSA-N	1	0	393.512	4.213	1	30		GIEFRO
Cc1ccc2cc(-c3ccc(-c4ccccc4)n3CC(=O)NC(N)=[NH2+])ccc2c1	ZINC000029039640	207353332	/nfs/dbraw/zinc/35/33/32/207353332.db2.gz	VHMDEZXQPVNARH-UHFFFAOYSA-N	1	0	382.467	4.084	1	30		GIEFRO
Cc1[nH]c2ccccc2c1CC[N@@H+]1CCC[C@@H]1c1ccc(/C=C/C(=O)NO)cc1	ZINC000049066399	207706774	/nfs/dbraw/zinc/70/67/74/207706774.db2.gz	VZPCYGNNHOMJRA-UQNNOOFXSA-N	1	0	389.499	4.375	1	30		GIEFRO
Cc1ccc(C#Cc2ccc(C(=O)N3CCC(c4cccc(C[NH3+])c4)CC3)o2)cc1	ZINC000073197099	209110468	/nfs/dbraw/zinc/11/04/68/209110468.db2.gz	YZDYODKENHYBRI-UHFFFAOYSA-N	1	0	398.506	4.466	1	30		GIEFRO
CCCCCCCCc1cn(-c2ccc(CC[NH+]3CCC(O)CC3)cc2)nn1	ZINC000103275252	208424720	/nfs/dbraw/zinc/42/47/20/208424720.db2.gz	RAGSUALTAJFGRN-UHFFFAOYSA-N	1	0	384.568	4.170	1	30		GIEFRO
N#Cc1cccc(NC(=O)NCCC[N@H+]2CCC[C@@H](Cc3cccc(F)c3)C2)c1	ZINC000029393870	207360369	/nfs/dbraw/zinc/36/03/69/207360369.db2.gz	HLHXMMQPQUWWII-FQEVSTJZSA-N	1	0	394.494	4.164	1	30		GIEFRO
CC(C)[NH+](C[C@@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1)C(C)C	ZINC000028891035	207351388	/nfs/dbraw/zinc/35/13/88/207351388.db2.gz	XTODNPAJTHLIEA-DGXIYAMASA-N	1	0	381.516	4.441	1	30		GIEFRO
CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O	ZINC000058581994	207782298	/nfs/dbraw/zinc/78/22/98/207782298.db2.gz	MDCWHDJKHZDQAN-XKZIYDEJSA-N	1	0	376.407	4.176	1	30		GIEFRO
N#Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(Cc5ccccc5F)C[C@H]3[NH2+]4)cc2)c1	ZINC000100106019	208371526	/nfs/dbraw/zinc/37/15/26/208371526.db2.gz	GRVXKYZPBUYVDA-LNWKWYTESA-N	1	0	383.470	4.304	1	30		GIEFRO
CC(C)[NH+](CCOc1nc2cccnc2nc1C#Cc1cccc(F)c1)C(C)C	ZINC000072181523	209109905	/nfs/dbraw/zinc/10/99/05/209109905.db2.gz	JGKHGVCLHIRHIP-UHFFFAOYSA-N	1	0	392.478	4.061	1	30		GIEFRO
C1CN(C(NC23CC4CC(CC(C4)C2)C3)=[NH+]C23CC4CC(CC(C4)C2)C3)CCO1	ZINC000027199345	207323646	/nfs/dbraw/zinc/32/36/46/207323646.db2.gz	CFQLSWSHYAOKLQ-UHFFFAOYSA-N	1	0	397.607	4.202	1	30		GIEFRO
Cc1cccc(-c2ccc(-c3csc4ccccc43)n2C=C(O)NC(N)=[NH2+])c1	ZINC000029040159	207352690	/nfs/dbraw/zinc/35/26/90/207352690.db2.gz	SEYLCBXAYCPCGN-UHFFFAOYSA-N	1	0	388.496	4.145	1	30		GIEFRO
Cc1[nH]c2ccccc2c1CC[N@@H+]1CCC[C@H]1c1ccc(/C=C/C(=O)NO)cc1	ZINC000049066401	207706883	/nfs/dbraw/zinc/70/68/83/207706883.db2.gz	VZPCYGNNHOMJRA-YYVWFHOOSA-N	1	0	389.499	4.375	1	30		GIEFRO
CC1(C)O[C@@]23CC[C@@H]1[C@H]([NH3+])[C@H]2C#CCc1cc(O)ccc1C[C@@H]1CCC[C@H]3C1	ZINC000085543213	291135981	/nfs/dbraw/zinc/13/59/81/291135981.db2.gz	FFYDLCAMURRTDH-NSDWJGMTSA-N	1	0	379.544	4.202	1	30	biogenic,in-vitro	GIEFRO
N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CC[NH2+]2)c1	ZINC000036093275	207511808	/nfs/dbraw/zinc/51/18/08/207511808.db2.gz	FFTNCZSASXDDKK-FPOVZHCZSA-N	1	0	376.504	4.071	1	30		GIEFRO
C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1	ZINC000058480294	207779679	/nfs/dbraw/zinc/77/96/79/207779679.db2.gz	YIDBEUCIZSHDKE-XKJMNHKGSA-N	1	0	392.528	4.016	1	30		GIEFRO
Cc1c(C#N)c2nc3ccccc3n2c(N2CC[C@H]([NH+](C)C)C2)c1-c1ccccc1	ZINC000003817182	206493642	/nfs/dbraw/zinc/49/36/42/206493642.db2.gz	GBFXFTNXIIOARQ-IBGZPJMESA-N	1	0	395.510	4.475	1	30		GIEFRO
CC1CCN(c2cc(C3=CC[NH2+]CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1	ZINC000029047003	207353400	/nfs/dbraw/zinc/35/34/00/207353400.db2.gz	RQFFOLKOUGRFPD-UHFFFAOYSA-N	1	0	390.487	4.017	1	30		GIEFRO
C[N+]1(CCO)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000084618449	717135829	/nfs/dbraw/zinc/13/58/29/717135829.db2.gz	HWQNEOLBBSKQSE-BBPRHSGNSA-N	1	0	375.536	4.266	1	30		GIEFRO
C=CCN1CC[NH+]([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1	ZINC000022939504	206251948	/nfs/dbraw/zinc/25/19/48/206251948.db2.gz	PAIJMERJJOWHIB-XMMPIXPASA-N	1	0	391.559	4.062	1	30		GIEFRO
N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(C4CC[NH2+]CC4)cc2C3)cc1	ZINC000096270552	208300460	/nfs/dbraw/zinc/30/04/60/208300460.db2.gz	KZYAIFYHLSZDDZ-UHFFFAOYSA-N	1	0	383.451	4.442	1	30		GIEFRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)[C@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000027430565	206253772	/nfs/dbraw/zinc/25/37/72/206253772.db2.gz	RNTVEMBMXUXGLJ-WWBFXUPSSA-N	1	0	397.559	4.355	1	30		GIEFRO
CC[N+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@@H](C(=O)C=Cc2ccccc2)C1	ZINC000031817314	207386883	/nfs/dbraw/zinc/38/68/83/207386883.db2.gz	ZHAKLYFQWBJDPB-PHIGPULASA-N	1	0	376.520	4.200	1	30		GIEFRO
N#Cc1c2ccnn2c(Nc2ccccc2Cl)cc1N[C@H]1CC[C@H]([NH3+])CC1	ZINC000100095259	208371975	/nfs/dbraw/zinc/37/19/75/208371975.db2.gz	KYEZUJVLOFIWDC-OKILXGFUSA-N	1	0	380.883	4.285	1	30		GIEFRO
N#Cc1c(NC(=O)c2cc(OCCC[NH3+])ccc2Cl)sc2c1CCCC2	ZINC000103258766	208422371	/nfs/dbraw/zinc/42/23/71/208422371.db2.gz	YIPZUIYHJLEQOD-UHFFFAOYSA-N	1	0	389.908	4.132	1	30		GIEFRO
CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)c[nH+]c12	ZINC000003949078	581094476	/nfs/dbraw/zinc/09/44/76/581094476.db2.gz	FRVZOZPYRXEOAD-UHFFFAOYSA-N	1	0	381.863	4.435	1	30		GIEFRO
C[N@@+]1(CC(=O)c2ccc(I)cc2)CCCc2ccccc21	ZINC000254071213	717169864	/nfs/dbraw/zinc/16/98/64/717169864.db2.gz	RJYGNZIGNQIWJA-FQEVSTJZSA-N	1	0	392.260	4.057	1	30		GIEFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2	ZINC000101152135	717144635	/nfs/dbraw/zinc/14/46/35/717144635.db2.gz	CTQWKDVVICRICO-NUNAXRQHSA-N	1	0	390.507	4.471	1	30		GIEFRO
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C#CCCc3ccccc3)cc1)[N@@H+]2C	ZINC000195426296	212075838	/nfs/dbraw/zinc/07/58/38/212075838.db2.gz	ZOIJNZDRMQITDU-ZYQDXHPFSA-N	1	0	387.523	4.410	1	30		GIEFRO
[NH3+]Cc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccsc4)o3)CC2)c1	ZINC000073276298	212058992	/nfs/dbraw/zinc/05/89/92/212058992.db2.gz	QXJVNLKLUBKSMD-UHFFFAOYSA-N	1	0	390.508	4.219	1	30		GIEFRO
C=CCN(CC=C)c1cccc([C@@]2(CC[NH+](C)C)Cc3ccccc3C(=O)O2)c1	ZINC000053229618	212056755	/nfs/dbraw/zinc/05/67/55/212056755.db2.gz	ZMWDHPRYLILSBJ-RUZDIDTESA-N	1	0	390.527	4.425	1	30		GIEFRO
C=CCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1	ZINC000022450891	209175862	/nfs/dbraw/zinc/17/58/62/209175862.db2.gz	PAIJMERJJOWHIB-DEOSSOPVSA-N	1	0	391.559	4.062	1	30		GIEFRO
C=CCSc1nnc2cc(C[NH+]3CCCC3)c(-c3ccc(Cl)cc3)nn21	ZINC000001659245	209167881	/nfs/dbraw/zinc/16/78/81/209167881.db2.gz	ACMHWQYHSAZIDC-UHFFFAOYSA-N	1	0	385.924	4.319	1	30		GIEFRO
C=CC[C@H]1C(=O)N(CC[NH+](C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1	ZINC000013450645	209164746	/nfs/dbraw/zinc/16/47/46/209164746.db2.gz	ZKDCTJVGBODVRR-YADHBBJMSA-N	1	0	378.516	4.122	1	30		GIEFRO
CC[C@H](C)[NH+](C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)[C@@H](C)CC	ZINC000043019006	210804704	/nfs/dbraw/zinc/80/47/04/210804704.db2.gz	RXWITBVOSKAWTE-KFHYGCGQSA-N	1	0	381.904	4.005	1	30		GIEFRO
N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CC[NH+]3CCCCC3)c2n1	ZINC000040429048	221923299	/nfs/dbraw/zinc/92/32/99/221923299.db2.gz	JGJYMHKQTUZDAV-UHFFFAOYSA-N	1	0	379.895	4.033	1	30		GIEFRO
C[N+]1(CCO)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000101505064	717145135	/nfs/dbraw/zinc/14/51/35/717145135.db2.gz	HWQNEOLBBSKQSE-QGEKHRGOSA-N	1	0	375.536	4.266	1	30		GIEFRO
C[NH+](C)CC(C)(C)Cn1c2ccc(/C=C/C(=O)NO)cc2nc1C1CCCCC1	ZINC000072114600	211070350	/nfs/dbraw/zinc/07/03/50/211070350.db2.gz	GCTHPZHZCFBMIR-ACCUITESSA-N	1	0	398.551	4.190	1	30		GIEFRO
COc1cc2cc(C(=O)CCC3CC[N+](C)(CC#N)CC3)sc2cc1OC	ZINC000013818064	717110022	/nfs/dbraw/zinc/11/00/22/717110022.db2.gz	KCWYZUQTPZAYAJ-UHFFFAOYSA-N	1	0	387.525	4.262	1	30		GIEFRO
COc1cc(C=CC(O)=CC(=O)CCCCCCC2CC[NH2+]CC2)ccc1O	ZINC000085630817	291137729	/nfs/dbraw/zinc/13/77/29/291137729.db2.gz	GGQITDLBRFBAJB-CSKARUKUSA-N	1	0	387.520	4.283	1	30	biogenic,in-vitro	GIEFRO
O[C@]1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)C[NH+]2CCC1CC2	ZINC000028757567	209179921	/nfs/dbraw/zinc/17/99/21/209179921.db2.gz	SNSMILBKVMLCNJ-OAQYLSRUSA-N	1	0	398.300	4.050	1	30		GIEFRO
[NH3+]Cc1cccc(C2CCN(C(=O)c3ccc(C#Cc4cccs4)o3)CC2)c1	ZINC000073276292	212059441	/nfs/dbraw/zinc/05/94/41/212059441.db2.gz	QZARTVKFUCEAMN-UHFFFAOYSA-N	1	0	390.508	4.219	1	30		GIEFRO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C#CCCc3ccccc3)cc1)[N@@H+]2C	ZINC000013491013	209163115	/nfs/dbraw/zinc/16/31/15/209163115.db2.gz	ZOIJNZDRMQITDU-LIONHTAISA-N	1	0	387.523	4.410	1	30		GIEFRO
CC[N@@+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1	ZINC000253867375	717169030	/nfs/dbraw/zinc/16/90/30/717169030.db2.gz	ZHAKLYFQWBJDPB-YJXBJOEUSA-N	1	0	376.520	4.200	1	30		GIEFRO
Cc1ccc(NC(=[NH+]c2ccc(Br)cc2)N2CCOCC2)cc1C	ZINC000013135796	210052930	/nfs/dbraw/zinc/05/29/30/210052930.db2.gz	UPTXRAZTDIKWML-UHFFFAOYSA-N	1	0	388.309	4.498	3	30		GIEFRO
C=CCCC(=O)N1C[C@H]2CC[N@@H+](C)[C@H]2C[C@H]1c1ccc(Br)cc1	ZINC000072136388	212058600	/nfs/dbraw/zinc/05/86/00/212058600.db2.gz	NXSIOJGXKDWVSF-NJAFHUGGSA-N	1	0	377.326	4.009	3	30		GIEFRO
C=CCN(CC=C)c1ccc([C@]2(CC[NH+](C)C)Cc3ccccc3C(=O)O2)cc1	ZINC000053230375	212056945	/nfs/dbraw/zinc/05/69/45/212056945.db2.gz	WQQCOMTYBPFZDK-VWLOTQADSA-N	1	0	390.527	4.425	1	30		GIEFRO
C=CCn1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)NC3CCCCC3)C[N@@H+](C)[C@@H]1C2	ZINC000027745895	209178562	/nfs/dbraw/zinc/17/85/62/209178562.db2.gz	OYVDLKGYUDVWEX-JMUQELJHSA-N	1	0	391.559	4.236	1	30		GIEFRO
C=CC[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@H](c2ccc(Cl)c(O)c2)C1	ZINC000027109481	209178455	/nfs/dbraw/zinc/17/84/55/209178455.db2.gz	UHMOYSQVGAZSCG-AWEZNQCLSA-N	1	0	380.271	4.286	1	30		GIEFRO
CC[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1	ZINC000169300336	211632579	/nfs/dbraw/zinc/63/25/79/211632579.db2.gz	CMIRZOSWWZPOEV-UIICQIBQSA-N	1	0	392.528	4.064	1	30		GIEFRO
Cc1cc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C#N)cc1	ZINC000096929253	211352894	/nfs/dbraw/zinc/35/28/94/211352894.db2.gz	CEWAIICUIUECEM-PGRDOPGGSA-N	1	0	388.515	4.182	1	30		GIEFRO
CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1	ZINC000072106554	222205358	/nfs/dbraw/zinc/20/53/58/222205358.db2.gz	LEWGDSJCKVEARW-HSZRJFAPSA-N	1	0	384.544	4.184	1	30		GIEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C3=CC[NH2+]CC3)cc2)c1	ZINC000013525681	210064879	/nfs/dbraw/zinc/06/48/79/210064879.db2.gz	YMDHLHZVVIBPIA-XMMPIXPASA-N	1	0	387.527	4.500	1	30		GIEFRO
Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)C[NH2+]Cc3ccc(C#N)cc3)C[C@@H]1O2	ZINC000095556714	211277344	/nfs/dbraw/zinc/27/73/44/211277344.db2.gz	APYHOIIVUFRATC-MPHOGZCYSA-N	1	0	390.483	4.190	1	30		GIEFRO
C[NH+](C)CCCNc1nc(NN=Cc2ccc(Cl)cc2)nc2ccccc21	ZINC000084708018	211173911	/nfs/dbraw/zinc/17/39/11/211173911.db2.gz	OFZHTZQJZTVLLB-OEAKJJBVSA-N	1	0	382.899	4.093	1	30		GIEFRO
N#Cc1c2nc3ccccc3n2c(NCC[NH3+])cc1-c1cccc(C(F)(F)F)c1	ZINC000072108143	211070448	/nfs/dbraw/zinc/07/04/48/211070448.db2.gz	SQKSRWLUYWLDPU-UHFFFAOYSA-N	1	0	395.388	4.416	1	30		GIEFRO
C#C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O[C@@H]3CC[NH2+]C3)C[C@H]12	ZINC000049803502	210865321	/nfs/dbraw/zinc/86/53/21/210865321.db2.gz	FYEMUKXNOWZVNL-YTFIHYEWSA-N	1	0	396.575	4.192	1	30		GIEFRO
CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1	ZINC000253867374	717169111	/nfs/dbraw/zinc/16/91/11/717169111.db2.gz	ZHAKLYFQWBJDPB-FHNOHMKPSA-N	1	0	376.520	4.200	3	30		GIEFRO
C=CCN(CC=C)c1cccc([C@]2(CC[NH+](C)C)Cc3ccccc3C(=O)O2)c1	ZINC000053229620	212056292	/nfs/dbraw/zinc/05/62/92/212056292.db2.gz	ZMWDHPRYLILSBJ-VWLOTQADSA-N	1	0	390.527	4.425	1	30		GIEFRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)[C@@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000027430560	209178194	/nfs/dbraw/zinc/17/81/94/209178194.db2.gz	RNTVEMBMXUXGLJ-YZMCDTNESA-N	1	0	397.559	4.355	1	30		GIEFRO
C#Cc1ccccc1Oc1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1	ZINC000169341290	209185714	/nfs/dbraw/zinc/18/57/14/209185714.db2.gz	SYRPMDVAUXTSFF-UHFFFAOYSA-N	1	0	376.500	4.499	1	30		GIEFRO
[NH3+]Cc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC2)c1	ZINC000029126082	209180097	/nfs/dbraw/zinc/18/00/97/209180097.db2.gz	UZSGUSIDARCQKM-UHFFFAOYSA-N	1	0	384.479	4.158	1	30		GIEFRO
C=CCN(CC=C)c1ccc([C@@]2(CC[NH+](C)C)Cc3ccccc3C(=O)O2)cc1	ZINC000053230307	212057926	/nfs/dbraw/zinc/05/79/26/212057926.db2.gz	WQQCOMTYBPFZDK-RUZDIDTESA-N	1	0	390.527	4.425	1	30		GIEFRO
CC(C)(C)c1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1	ZINC000072112765	211069374	/nfs/dbraw/zinc/06/93/74/211069374.db2.gz	OBWNLXZLIGARLU-OUKQBFOZSA-N	1	0	391.515	4.316	1	30		GIEFRO
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=[NH2+])Nc1ccccc1I)C2	ZINC000026487789	210498624	/nfs/dbraw/zinc/49/86/24/210498624.db2.gz	IHGPGLBRYYVGAG-WHCBVINPSA-N	1	0	397.304	4.233	1	30		GIEFRO
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(C3=CC[NH2+]CC3)cc2)c1	ZINC000013525685	210064471	/nfs/dbraw/zinc/06/44/71/210064471.db2.gz	YMDHLHZVVIBPIA-DEOSSOPVSA-N	1	0	387.527	4.500	1	30		GIEFRO
C[C@H]1C(=NO)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@@H]1c1ccc(N(C)C)cc1	ZINC000169302522	211632564	/nfs/dbraw/zinc/63/25/64/211632564.db2.gz	WJGIEDHMNLLFDO-ZMMDUFCOSA-N	1	0	380.536	4.307	1	30		GIEFRO
C[N+]1(CCO)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000101505061	717145194	/nfs/dbraw/zinc/14/51/94/717145194.db2.gz	HWQNEOLBBSKQSE-NPJOHQOCSA-N	1	0	375.536	4.266	1	30		GIEFRO
N#Cc1cccc(NC(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)c1	ZINC000013443458	221267844	/nfs/dbraw/zinc/26/78/44/221267844.db2.gz	DFMMVTOIQOKHSC-UHFFFAOYSA-N	1	0	376.504	4.025	1	30		GIEFRO
CC(C)(Cc1csc2ccccc12)[NH2+]C[C@H](O)COc1ccccc1C#N	ZINC000028135172	221668748	/nfs/dbraw/zinc/66/87/48/221668748.db2.gz	ASDMJRBFLBNVOI-SFHVURJKSA-N	1	0	380.513	4.124	1	30		GIEFRO
Cc1cc(C#N)ccc1N1CCc2c1[nH+]ccc2-n1ccc(-c2ccccn2)n1	ZINC000040847164	221931947	/nfs/dbraw/zinc/93/19/47/221931947.db2.gz	ZSQYYVUYZLNMEG-UHFFFAOYSA-N	1	0	378.439	4.204	1	30		GIEFRO
C[N@@H+]1CCC[C@@H]1CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21	ZINC000084596726	222317939	/nfs/dbraw/zinc/31/79/39/222317939.db2.gz	SCXDPWFTCCNXNE-LJQANCHMSA-N	1	0	382.577	4.412	1	30		GIEFRO
CC[N+]1(C)CC[C@](O)(/C=C/c2ccccc2)[C@@H](C(=O)C=Cc2ccccc2)C1	ZINC000016952807	221374061	/nfs/dbraw/zinc/37/40/61/221374061.db2.gz	ZHAKLYFQWBJDPB-XTWDTTDXSA-N	1	0	376.520	4.200	1	30		GIEFRO
C[C@@H]1CC(Cc2ccc(F)cc2)C[C@@H](C)[NH+]1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028225921	212108901	/nfs/dbraw/zinc/10/89/01/212108901.db2.gz	WFBYLXILHXZFDH-IAGOWNOFSA-N	1	0	391.490	4.079	1	30		GIEFRO
CCCCN(CC)c1cc(C)[nH+]c2c1NC(=O)CN2c1ccc(C#N)cc1C	ZINC000014975074	221322909	/nfs/dbraw/zinc/32/29/09/221322909.db2.gz	WRICDWRVYZJBJC-UHFFFAOYSA-N	1	0	377.492	4.287	1	30		GIEFRO
N#Cc1c(-c2ccccc2)nc(=S)[nH]c1N1CC[NH+](Cc2ccccc2)CC1	ZINC000096910387	136187769	/nfs/dbraw/zinc/18/77/69/136187769.db2.gz	RREGOGDKQPNONJ-UHFFFAOYSA-N	1	0	387.512	4.000	1	30		GIEFRO
O=C(/C=C/c1ccc(C[NH2+]CCn2c3ccccc3c3ccccc32)cc1)NO	ZINC000013528120	221271433	/nfs/dbraw/zinc/27/14/33/221271433.db2.gz	ATSUJKLLCSXMLV-BUHFOSPRSA-N	1	0	385.467	4.103	1	30		GIEFRO
O=C(/C=C/c1ccc(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)cc1)NO	ZINC000013528232	221272087	/nfs/dbraw/zinc/27/20/87/221272087.db2.gz	RNLNNSDEUMOJEY-MDZDMXLPSA-N	1	0	375.472	4.066	1	30		GIEFRO
C[NH+](C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3nc4ccccc4n32)C1	ZINC000053298456	222009223	/nfs/dbraw/zinc/00/92/23/222009223.db2.gz	TTXWWBFJFKHBOR-IBGZPJMESA-N	1	0	381.483	4.166	1	30		GIEFRO
C[C@@H]1CC(Cc2ccc(F)cc2)C[C@H](C)[N@H+]1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028225925	212109474	/nfs/dbraw/zinc/10/94/74/212109474.db2.gz	WFBYLXILHXZFDH-XEWABKELSA-N	1	0	391.490	4.079	1	30		GIEFRO
C[C@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@H]1c1ccc(N(C)C)cc1	ZINC000013150404	221262527	/nfs/dbraw/zinc/26/25/27/221262527.db2.gz	WJGIEDHMNLLFDO-UPQFZMOLSA-N	1	0	380.536	4.307	3	30		GIEFRO
C[N@+]1(CC(=O)c2ccc(I)cc2)CCCc2ccccc21	ZINC000254071217	717169793	/nfs/dbraw/zinc/16/97/93/717169793.db2.gz	RJYGNZIGNQIWJA-HXUWFJFHSA-N	1	0	392.260	4.057	1	30		GIEFRO
CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCCC2)C[NH+]2CCC1CC2	ZINC000029047341	212109482	/nfs/dbraw/zinc/10/94/82/212109482.db2.gz	XELSLLUJXUXNOB-JWQCQUIFSA-N	1	0	381.560	4.349	1	30		GIEFRO
COc1cc2c(cc1OC)C(=O)C(C1CC[N+](C)(Cc3ccccc3)CC1)=C2	ZINC000036286906	221849566	/nfs/dbraw/zinc/84/95/66/221849566.db2.gz	PNVKWWHBNADAIC-UHFFFAOYSA-N	1	0	378.492	4.340	1	30		GIEFRO
C#C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCC[NH2+]C)C[C@H]12	ZINC000049803187	222003188	/nfs/dbraw/zinc/00/31/88/222003188.db2.gz	AQPJDSJOVJEDDW-MBSIOFBMSA-N	1	0	398.591	4.440	1	30		GIEFRO
C=CC[N@@H+](C)Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1	ZINC000013602077	212098899	/nfs/dbraw/zinc/09/88/99/212098899.db2.gz	PKPFOKUGGNZCHJ-DEOSSOPVSA-N	1	0	397.515	4.409	1	30		GIEFRO
Cc1cc(C)c(-[n+]2ccn(CC(=O)c3ccc(Br)cc3)c2)c(C)c1	ZINC000040952977	221935054	/nfs/dbraw/zinc/93/50/54/221935054.db2.gz	QOVQPNSCYASYST-UHFFFAOYSA-N	1	0	384.297	4.335	1	30		GIEFRO
CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)C[NH+](C)C	ZINC000072120455	222207609	/nfs/dbraw/zinc/20/76/09/222207609.db2.gz	NOSXUGQNMJRXTB-SXOVAMJMSA-N	1	0	398.551	4.042	1	30		GIEFRO
Cc1ccccc1C#Cc1ccc(C(=O)N2CCC(c3cccc(C[NH3+])c3)CC2)o1	ZINC000073388527	222271296	/nfs/dbraw/zinc/27/12/96/222271296.db2.gz	WRPZVFJUGKFRRQ-UHFFFAOYSA-N	1	0	398.506	4.466	1	30		GIEFRO
CC[NH+](CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)c1ccccc1	ZINC000084403354	212149709	/nfs/dbraw/zinc/14/97/09/212149709.db2.gz	JISATZHCUTWAMQ-DEOSSOPVSA-N	1	0	389.499	4.256	1	30		GIEFRO
N#Cc1ccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)cc1	ZINC000013443484	221267708	/nfs/dbraw/zinc/26/77/08/221267708.db2.gz	PNUJVCPETLATLT-UHFFFAOYSA-N	1	0	394.494	4.164	1	30		GIEFRO
CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O	ZINC000058575869	222054109	/nfs/dbraw/zinc/05/41/09/222054109.db2.gz	UVIQSPHHDMCVDK-XKZIYDEJSA-N	1	0	376.407	4.176	1	30		GIEFRO
N#Cc1ccc(-c2cnc3nc(N4CCC([NH+]5CCCCC5)CC4)oc3c2)cc1	ZINC000073296384	222269791	/nfs/dbraw/zinc/26/97/91/222269791.db2.gz	GEZPPVOYIBDUOD-UHFFFAOYSA-N	1	0	387.487	4.216	1	30		GIEFRO