smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C=O)CC2)c1	ZINC000003834177	562929616	/nfs/dbraw/zinc/92/96/16/562929616.db2.gz	VVZXKVGDWVTRBJ-DEOSSOPVSA-N	1	0	492.601	2.451	1	30		JEEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NC[C@@H](O)CNC(=O)c1ccccc1	ZINC000013456612	562965219	/nfs/dbraw/zinc/96/52/19/562965219.db2.gz	QNSSIFVGSNDYPB-DEOSSOPVSA-N	1	0	492.624	2.249	1	30		JEEFRO
CN1CCN(c2cc(OCC[NH+](C)C)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1	ZINC000014956199	563007666	/nfs/dbraw/zinc/00/76/66/563007666.db2.gz	VHYATNVHRQOGIX-UHFFFAOYSA-N	1	0	458.954	2.338	1	30		JEEFRO
N#Cc1ncnc2c1ncn2C[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000022937569	563019035	/nfs/dbraw/zinc/01/90/35/563019035.db2.gz	KDUZGAXQXAUBIR-JOCHJYFZSA-N	1	0	453.550	2.466	1	30		JEEFRO
CC(C)(c1ccccc1)c1cccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCCC2)c1	ZINC000027523297	563045211	/nfs/dbraw/zinc/04/52/11/563045211.db2.gz	AUZXWPFBEPQORA-JOCHJYFZSA-N	1	0	485.654	2.335	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3ccccc32)CC1	ZINC000027977700	563053509	/nfs/dbraw/zinc/05/35/09/563053509.db2.gz	VOCCLRPMIJJWDH-FQEVSTJZSA-N	1	0	459.616	2.189	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc(OC)c3ccccc32)CC1	ZINC000027984346	563053627	/nfs/dbraw/zinc/05/36/27/563053627.db2.gz	QWGNBJPOFWBNHY-FQEVSTJZSA-N	1	0	489.642	2.198	1	30		JEEFRO
Cc1[nH]cnc1C#CCNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1	ZINC000028563980	563069050	/nfs/dbraw/zinc/06/90/50/563069050.db2.gz	AWCXYHRDQYLOQJ-UKILVPOCSA-N	1	0	455.562	2.336	1	30		JEEFRO
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/[NH+]=C/N4CCOCC4)c2cc1C3	ZINC000053045625	563204971	/nfs/dbraw/zinc/20/49/71/563204971.db2.gz	STFXTOYYXLBTPJ-MDQJKVKYSA-N	1	0	460.490	2.072	1	30		JEEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[NH2+]CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000003818009	562929052	/nfs/dbraw/zinc/92/90/52/562929052.db2.gz	NWEMVUGYMZFTLT-UNMCSNQZSA-N	1	0	455.536	2.379	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3ccc(C)cc32)CC1	ZINC000027898673	563053093	/nfs/dbraw/zinc/05/30/93/563053093.db2.gz	UUHZTACKHSOMBN-OAQYLSRUSA-N	1	0	473.643	2.497	1	30		JEEFRO
C[C@H]1CCCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899237	563053179	/nfs/dbraw/zinc/05/31/79/563053179.db2.gz	RETRXFANOJIGIU-FXAWDEMLSA-N	1	0	488.658	2.007	1	30		JEEFRO
COc1nc2c(CCN3CC[C@H]([NH2+]Cc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F	ZINC000045302730	563186749	/nfs/dbraw/zinc/18/67/49/563186749.db2.gz	XXOKHJCIWLQCAX-RBBKRZOGSA-N	1	0	493.539	2.188	1	30		JEEFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	ZINC000008436988	562939212	/nfs/dbraw/zinc/93/92/12/562939212.db2.gz	HUKYPYXOBINMND-HYUJHOPRSA-N	1	0	469.619	2.308	1	30	in-vitro	JEEFRO
Cc1ccccc1-c1cc(C2CCN(C(=O)CNC(=O)[C@H](NC(N)=[NH2+])C3CCCCC3)CC2)[nH]n1	ZINC000013579778	562975624	/nfs/dbraw/zinc/97/56/24/562975624.db2.gz	WOHFHFBHDZCIKD-XMMPIXPASA-N	1	0	479.629	2.430	1	30		JEEFRO
N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CC[C@@H]([NH3+])C4)n3)cc2)CCCCC1	ZINC000013676374	562983347	/nfs/dbraw/zinc/98/33/47/562983347.db2.gz	HUKHYYRAYGNCKY-GOSISDBHSA-N	1	0	452.584	2.420	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(OC)cc3c2)CC1	ZINC000027898885	563053088	/nfs/dbraw/zinc/05/30/88/563053088.db2.gz	GFXLSWRPRQBKSR-JOCHJYFZSA-N	1	0	489.642	2.198	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(C)ccc3c2)CC1	ZINC000027900425	563053324	/nfs/dbraw/zinc/05/33/24/563053324.db2.gz	RJEMJMDHQOPNKQ-QFIPXVFZSA-N	1	0	473.643	2.497	1	30		JEEFRO
CCCCCOC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027978144	563053505	/nfs/dbraw/zinc/05/35/05/563053505.db2.gz	ASZOHPXOTKKEAN-LJQANCHMSA-N	1	0	477.631	2.340	1	30		JEEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[NH2+]CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028371611	563062426	/nfs/dbraw/zinc/06/24/26/563062426.db2.gz	NWEMVUGYMZFTLT-RBBKRZOGSA-N	1	0	455.536	2.379	1	30		JEEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1	ZINC000029127290	563095612	/nfs/dbraw/zinc/09/56/12/563095612.db2.gz	PKAHVQVVTFCKDQ-PZJWPPBQSA-N	1	0	463.542	2.318	1	30		JEEFRO
CCCCCCCC[C@H]([NH2+][C@H](C)C(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccccc1	ZINC000034801765	563115715	/nfs/dbraw/zinc/11/57/15/563115715.db2.gz	BVLFHPOFMVUZAF-GIVPXCGWSA-N	1	0	490.649	2.345	1	30		JEEFRO
CCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCC[NH+]3CCN(C)CC3)C1=O)CCO2	ZINC000040901244	563154848	/nfs/dbraw/zinc/15/48/48/563154848.db2.gz	XARZDOMMXPFIPT-NJNXFGOHSA-N	1	0	457.575	2.254	1	30		JEEFRO
COc1nc2c(CCN3CC[C@H]([NH2+]Cc4cc5c(c(C#N)c4)OCC5)[C@H](O)C3)ccnc2cc1F	ZINC000045162479	563172916	/nfs/dbraw/zinc/17/29/16/563172916.db2.gz	JXJGYIRCWINEBP-JTHBVZDNSA-N	1	0	477.540	2.352	1	30		JEEFRO
COc1nc2c(CCN3CC[C@@H]([NH2+]Cc4cc5c(c(C#N)c4)OCC5)[C@@H](O)C3)ccnc2cc1F	ZINC000059686597	563209131	/nfs/dbraw/zinc/20/91/31/563209131.db2.gz	JXJGYIRCWINEBP-GGAORHGYSA-N	1	0	477.540	2.352	1	30		JEEFRO
CC[NH+]1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1	ZINC000013488786	562968386	/nfs/dbraw/zinc/96/83/86/562968386.db2.gz	QYVIVSNKIUQWOU-NGSHPTGOSA-N	1	0	481.593	2.179	1	30		JEEFRO
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCc2ncc[nH]2)c1C3	ZINC000026990641	563038759	/nfs/dbraw/zinc/03/87/59/563038759.db2.gz	LLCHTZAARYCASI-SRJVOSNGSA-N	1	0	471.473	2.353	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(OC)cc3c2)CC1	ZINC000027898887	563053188	/nfs/dbraw/zinc/05/31/88/563053188.db2.gz	GFXLSWRPRQBKSR-QFIPXVFZSA-N	1	0	489.642	2.198	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NC1CCCCC1	ZINC000027985139	563053725	/nfs/dbraw/zinc/05/37/25/563053725.db2.gz	AEPDLFSIAYCLQX-HXUWFJFHSA-N	1	0	488.658	2.055	1	30		JEEFRO
COCCN(C)c1cc(N2CCOCC2)[nH+]cc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2	ZINC000028646609	563073324	/nfs/dbraw/zinc/07/33/24/563073324.db2.gz	JQFPERQSGOQPBB-UHFFFAOYSA-N	1	0	488.548	2.169	1	30		JEEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc31)nc2OC	ZINC000029045038	563092273	/nfs/dbraw/zinc/09/22/73/563092273.db2.gz	RIWBFIGRXDQHHP-LJQANCHMSA-N	1	0	471.565	2.457	1	30		JEEFRO
CC#CCn1c2c(nc1N1CCC[C@@H]([NH3+])C1)n(C)c(=O)n(Cc1cccc3ccccc31)c2=O	ZINC000029045479	563092353	/nfs/dbraw/zinc/09/23/53/563092353.db2.gz	FATTVMQWGBCRGN-HXUWFJFHSA-N	1	0	456.550	2.049	1	30		JEEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1O	ZINC000029127221	563095548	/nfs/dbraw/zinc/09/55/48/563095548.db2.gz	SLPRBNYHIRCQPB-RBUKOAKNSA-N	1	0	479.541	2.024	1	30		JEEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1O	ZINC000029127224	563095553	/nfs/dbraw/zinc/09/55/53/563095553.db2.gz	SLPRBNYHIRCQPB-RTBURBONSA-N	1	0	479.541	2.024	1	30		JEEFRO
COc1cc(CC(=O)NCC[NH2+]C[C@@H](O)COc2ccccc2C#N)nc(-c2ccc(Cl)cc2)n1	ZINC000029212656	563098632	/nfs/dbraw/zinc/09/86/32/563098632.db2.gz	QNEHTNFZZYQXTJ-OAQYLSRUSA-N	1	0	495.967	2.365	1	30		JEEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1	ZINC000040979490	563162363	/nfs/dbraw/zinc/16/23/63/563162363.db2.gz	UMNUGEIXQBLVCO-FQEVSTJZSA-N	1	0	479.338	2.491	1	30		JEEFRO
CCCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCN3CC[NH+](C)CC3)C1=O)CCO2	ZINC000045495139	563195447	/nfs/dbraw/zinc/19/54/47/563195447.db2.gz	VQCRADFYXYZCIN-NJNXFGOHSA-N	1	0	457.575	2.254	1	30		JEEFRO
C[NH2+]CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1	ZINC000013440713	562963048	/nfs/dbraw/zinc/96/30/48/562963048.db2.gz	LNMKFTOPZCDAED-UHFFFAOYSA-N	1	0	496.383	2.303	1	30		JEEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNS(=O)(=O)c1ccccc1	ZINC000013456630	562965217	/nfs/dbraw/zinc/96/52/17/562965217.db2.gz	TWQBBECAKYKSEO-UHFFFAOYSA-N	1	0	498.653	2.436	1	30		JEEFRO
C=C1C[C@@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)OC1=O	ZINC000013724975	562984770	/nfs/dbraw/zinc/98/47/70/562984770.db2.gz	AYJLAUNORPKULA-NOJKVUSZSA-N	1	0	453.535	2.213	1	30		JEEFRO
N#Cc1ccccc1Cn1c(=O)c2cc(F)c(N3CCOCC3)cc2nc1N1CCC[C@@H]([NH3+])C1	ZINC000014961092	563008348	/nfs/dbraw/zinc/00/83/48/563008348.db2.gz	SUVWKEOODLERME-LJQANCHMSA-N	1	0	462.529	2.220	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCCCCC1	ZINC000027897377	563053079	/nfs/dbraw/zinc/05/30/79/563053079.db2.gz	PHKDCMOEQTYIPM-HXUWFJFHSA-N	1	0	488.658	2.009	1	30		JEEFRO
CCCCN(CC)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027896906	563053108	/nfs/dbraw/zinc/05/31/08/563053108.db2.gz	HLIDKUVUNQTOTO-HXUWFJFHSA-N	1	0	490.674	2.255	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(C#N)cccc32)CC1	ZINC000027901196	563053342	/nfs/dbraw/zinc/05/33/42/563053342.db2.gz	DTQJJXLZTSKIAX-NRFANRHFSA-N	1	0	484.626	2.061	1	30		JEEFRO
COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](C[NH2+]Cc4cc(C#N)c5c(c4)OCCO5)C3)c2n1	ZINC000045231246	563181337	/nfs/dbraw/zinc/18/13/37/563181337.db2.gz	VVJICEFEIGKXFC-PGRDOPGGSA-N	1	0	493.539	2.045	1	30		JEEFRO
C[NH2+]COc1c2cc(c3c1O[C@H](O)CC3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626607	291471005	/nfs/dbraw/zinc/47/10/05/291471005.db2.gz	AMAXBIXNZPAHNK-BWKNWUBXSA-N	1	0	495.572	2.393	1	30	biogenic,in-vitro	JEEFRO
CCCNC(=O)c1ccccc1N1CC[NH+](CCCCN2CC(=O)N3CCC[C@@H]3C2=O)CC1	ZINC000013861499	563002459	/nfs/dbraw/zinc/00/24/59/563002459.db2.gz	FCJKFSYFNPRAFL-JOCHJYFZSA-N	1	0	455.603	2.137	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OC1CCCCC1	ZINC000027898964	563053169	/nfs/dbraw/zinc/05/31/69/563053169.db2.gz	URHTZVZHWKSAET-FQEVSTJZSA-N	1	0	489.642	2.482	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccccc3c2OC)CC1	ZINC000027978201	563053489	/nfs/dbraw/zinc/05/34/89/563053489.db2.gz	PDGFBCAKRSSDMF-FQEVSTJZSA-N	1	0	489.642	2.198	1	30		JEEFRO
CC[C@@]1(OC(=O)C[n+]2cccc(CO)c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000040391551	563137841	/nfs/dbraw/zinc/13/78/41/563137841.db2.gz	WWUCVTXSYNEUGK-NDEPHWFRSA-N	1	0	498.515	2.111	1	30		JEEFRO
C=CC[C@]1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCC[NH2+]1	ZINC000045338221	563190741	/nfs/dbraw/zinc/19/07/41/563190741.db2.gz	BPNZSNBHBMBOPX-AREMUKBSSA-N	1	0	481.572	2.099	1	30		JEEFRO
CCn1c2cc(OC[C@@H]([NH3+])Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049088230	563201650	/nfs/dbraw/zinc/20/16/50/563201650.db2.gz	YFXZFROOGCONFB-INIZCTEOSA-N	1	0	461.526	2.155	1	30		JEEFRO
CCn1c2cc(OC[C@H]([NH3+])Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000034285194	581095493	/nfs/dbraw/zinc/09/54/93/581095493.db2.gz	YFXZFROOGCONFB-MRXNPFEDSA-N	1	0	461.526	2.155	1	30	in-vitro	JEEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[NH2+]CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000004636313	562933513	/nfs/dbraw/zinc/93/35/13/562933513.db2.gz	NWEMVUGYMZFTLT-IFMALSPDSA-N	1	0	455.536	2.379	1	30		JEEFRO
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@@H+]1CCCC[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026189747	563024311	/nfs/dbraw/zinc/02/43/11/563024311.db2.gz	ZJGOPHCTTVSBRX-GTAWCEEGSA-N	1	0	469.673	2.258	1	30		JEEFRO
C[C@H]1CCCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899244	563053170	/nfs/dbraw/zinc/05/31/70/563053170.db2.gz	RETRXFANOJIGIU-PXNSSMCTSA-N	1	0	488.658	2.007	1	30		JEEFRO
C[C@@H]1CCCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899240	563053172	/nfs/dbraw/zinc/05/31/72/563053172.db2.gz	RETRXFANOJIGIU-XLIONFOSSA-N	1	0	488.658	2.007	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(OC)ccc3c2)CC1	ZINC000027901562	563053426	/nfs/dbraw/zinc/05/34/26/563053426.db2.gz	QPNVCGYDYGFOTE-JOCHJYFZSA-N	1	0	489.642	2.198	1	30		JEEFRO
CCCCCOC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027978150	563053480	/nfs/dbraw/zinc/05/34/80/563053480.db2.gz	ASZOHPXOTKKEAN-IBGZPJMESA-N	1	0	477.631	2.340	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(C)cc3c2)CC1	ZINC000027977881	563053494	/nfs/dbraw/zinc/05/34/94/563053494.db2.gz	PIEKZVIURCOVMS-QFIPXVFZSA-N	1	0	473.643	2.497	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(OC)cccc32)CC1	ZINC000027984329	563053645	/nfs/dbraw/zinc/05/36/45/563053645.db2.gz	ASGWRISJDQISQP-FQEVSTJZSA-N	1	0	489.642	2.198	1	30		JEEFRO
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC[NH3+]	ZINC000028016015	563055086	/nfs/dbraw/zinc/05/50/86/563055086.db2.gz	LTUSQXXSNQKQCI-FKBYEOEOSA-N	1	0	476.618	2.281	1	30		JEEFRO
COc1cc(CC(=O)NCC[NH2+]C[C@H](O)COc2ccccc2C#N)nc(-c2ccc(Cl)cc2)n1	ZINC000029212661	563098605	/nfs/dbraw/zinc/09/86/05/563098605.db2.gz	QNEHTNFZZYQXTJ-NRFANRHFSA-N	1	0	495.967	2.365	1	30		JEEFRO
N#Cc1ncnc2c1ncn2C[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000022937566	563019023	/nfs/dbraw/zinc/01/90/23/563019023.db2.gz	KDUZGAXQXAUBIR-QFIPXVFZSA-N	1	0	453.550	2.466	1	30		JEEFRO
C[NH+](C)CCNC(=O)c1ccc(CN=Nc2ncnc3c2cnn3-c2cccc3[nH]cnc32)cc1	ZINC000026248886	563024424	/nfs/dbraw/zinc/02/44/24/563024424.db2.gz	QNUBZASKWDMCAQ-PNQUVVCRSA-N	1	0	468.525	2.429	1	30		JEEFRO
CCCC[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCNC(N)=[NH2+])C1=O	ZINC000026273342	563025205	/nfs/dbraw/zinc/02/52/05/563025205.db2.gz	YFMAUIVIQRTHEG-NHCUHLMSSA-N	1	0	482.629	2.026	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cc3ccccc3c(OC)c2)CC1	ZINC000027898052	563053083	/nfs/dbraw/zinc/05/30/83/563053083.db2.gz	RBEPOPRHHYZGLM-OAQYLSRUSA-N	1	0	489.642	2.198	1	30		JEEFRO
C[C@@H]1CCCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899234	563053180	/nfs/dbraw/zinc/05/31/80/563053180.db2.gz	RETRXFANOJIGIU-YLJYHZDGSA-N	1	0	488.658	2.007	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccccc3c2)CC1	ZINC000027901475	563053343	/nfs/dbraw/zinc/05/33/43/563053343.db2.gz	ZKDGARQABNKZEA-NRFANRHFSA-N	1	0	459.616	2.189	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccccc3c2OC)CC1	ZINC000027978196	563053482	/nfs/dbraw/zinc/05/34/82/563053482.db2.gz	PDGFBCAKRSSDMF-HXUWFJFHSA-N	1	0	489.642	2.198	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)OCc1ccccc1	ZINC000027979536	563053583	/nfs/dbraw/zinc/05/35/83/563053583.db2.gz	FVEVOQDJCHSDQD-OAQYLSRUSA-N	1	0	497.621	2.350	1	30		JEEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1	ZINC000029127289	563095608	/nfs/dbraw/zinc/09/56/08/563095608.db2.gz	PKAHVQVVTFCKDQ-TZIWHRDSSA-N	1	0	463.542	2.318	1	30		JEEFRO
CC(C)(c1ccccc1)c1cccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCCC2)c1	ZINC000013801833	562994219	/nfs/dbraw/zinc/99/42/19/562994219.db2.gz	AUZXWPFBEPQORA-QFIPXVFZSA-N	1	0	485.654	2.335	1	30		JEEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)N=c1sc(S(N)(=O)=O)nn1C	ZINC000013804389	562994877	/nfs/dbraw/zinc/99/48/77/562994877.db2.gz	RTYOHMFZZPUBBL-DARPEHSRSA-N	1	0	474.632	2.458	1	30		JEEFRO
COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2)c1	ZINC000014946202	563006778	/nfs/dbraw/zinc/00/67/78/563006778.db2.gz	MODZLDXHIYVFPM-VULFUBBASA-N	1	0	494.581	2.110	1	30		JEEFRO
Cc1ccc(-c2cc(CN(Cc3ccc(C#N)cc3)[C@H](CCCNC(N)=[NH2+])C(N)=O)no2)cc1	ZINC000029553934	563106482	/nfs/dbraw/zinc/10/64/82/563106482.db2.gz	NNBQUERMNBJEHO-JOCHJYFZSA-N	1	0	459.554	2.431	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3ccccc32)CC1	ZINC000027977697	563053510	/nfs/dbraw/zinc/05/35/10/563053510.db2.gz	VOCCLRPMIJJWDH-HXUWFJFHSA-N	1	0	459.616	2.189	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OCc1ccccc1	ZINC000027979531	563053563	/nfs/dbraw/zinc/05/35/63/563053563.db2.gz	FVEVOQDJCHSDQD-NRFANRHFSA-N	1	0	497.621	2.350	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(OC)cccc32)CC1	ZINC000027984323	563053635	/nfs/dbraw/zinc/05/36/35/563053635.db2.gz	ASGWRISJDQISQP-HXUWFJFHSA-N	1	0	489.642	2.198	1	30		JEEFRO
CN(CCc1cccc2ccccc21)C(=O)[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+]	ZINC000028254721	563059141	/nfs/dbraw/zinc/05/91/41/563059141.db2.gz	NXPOETKTMZNMMZ-JRFVFWCSSA-N	1	0	479.625	2.384	1	30		JEEFRO
CC#CCn1c(N2CCC[C@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc31)nc2OC	ZINC000029045041	563092252	/nfs/dbraw/zinc/09/22/52/563092252.db2.gz	RIWBFIGRXDQHHP-IBGZPJMESA-N	1	0	471.565	2.457	1	30		JEEFRO
O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CC[NH2+]CC1)C1CCCC1	ZINC000040712459	563147563	/nfs/dbraw/zinc/14/75/63/563147563.db2.gz	CNUUKQMOXUBDIR-JOCHJYFZSA-N	1	0	480.650	2.208	1	30		JEEFRO
N#Cc1ccc(Cn2cncc2CN(CCN2CC[NH2+]CC2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1	ZINC000040974056	563161643	/nfs/dbraw/zinc/16/16/43/563161643.db2.gz	HICPZJOPGHLRGA-NDEPHWFRSA-N	1	0	497.647	2.311	1	30		JEEFRO
CC[C@]1(CNC(=[NH2+])NC)C#CC[C@H](Cc2cc(OC)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085628223	560068709	/nfs/dbraw/zinc/06/87/09/560068709.db2.gz	MPKFVBYCAZOQPA-KGCPGCNSSA-N	1	0	489.613	2.062	1	30	biogenic,in-vitro	JEEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NC[C@H](O)CNC(=O)c1ccccc1	ZINC000013456615	562965203	/nfs/dbraw/zinc/96/52/03/562965203.db2.gz	QNSSIFVGSNDYPB-XMMPIXPASA-N	1	0	492.624	2.249	1	30		JEEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1cccc(N)c1	ZINC000013456545	562965213	/nfs/dbraw/zinc/96/52/13/562965213.db2.gz	BSUMFPRTGJKVIE-UHFFFAOYSA-N	1	0	477.613	2.470	1	30		JEEFRO
Cc1cccc(-c2cc(C3CCN(C(=O)CNC(=O)[C@H](NC(N)=[NH2+])C4CCCCC4)CC3)[nH]n2)c1	ZINC000013579780	562975656	/nfs/dbraw/zinc/97/56/56/562975656.db2.gz	XYJBPEOHRBYXJR-XMMPIXPASA-N	1	0	479.629	2.430	1	30		JEEFRO
CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C(=O)NO)cc2)ccc1O	ZINC000026832967	563036359	/nfs/dbraw/zinc/03/63/59/563036359.db2.gz	QEUKHXXNKFPKOL-OFNKIYASSA-N	1	0	485.562	2.490	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cc3ccccc3c(OC)c2)CC1	ZINC000027898058	563053102	/nfs/dbraw/zinc/05/31/02/563053102.db2.gz	RBEPOPRHHYZGLM-NRFANRHFSA-N	1	0	489.642	2.198	1	30		JEEFRO
CCCCN(CC)C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027896914	563053117	/nfs/dbraw/zinc/05/31/17/563053117.db2.gz	HLIDKUVUNQTOTO-FQEVSTJZSA-N	1	0	490.674	2.255	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)OC1CCCCC1	ZINC000027898968	563053183	/nfs/dbraw/zinc/05/31/83/563053183.db2.gz	URHTZVZHWKSAET-HXUWFJFHSA-N	1	0	489.642	2.482	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccccc3c2)CC1	ZINC000027901473	563053352	/nfs/dbraw/zinc/05/33/52/563053352.db2.gz	ZKDGARQABNKZEA-OAQYLSRUSA-N	1	0	459.616	2.189	1	30		JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(OC)ccc3c2)CC1	ZINC000027901566	563053412	/nfs/dbraw/zinc/05/34/12/563053412.db2.gz	QPNVCGYDYGFOTE-QFIPXVFZSA-N	1	0	489.642	2.198	1	30		JEEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)nc2C	ZINC000029045780	563092432	/nfs/dbraw/zinc/09/24/32/563092432.db2.gz	JOAPVBJGWDLSMU-GOSISDBHSA-N	1	0	456.554	2.152	1	30		JEEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1F	ZINC000029127354	563095673	/nfs/dbraw/zinc/09/56/73/563095673.db2.gz	GDUAOAQYEQFHTK-UYAOXDASSA-N	1	0	481.532	2.457	1	30		JEEFRO
CC[NH+](CC)CC1=C2C(=O)C(=O)C3=C([C@H](O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O	ZINC000029133972	563097721	/nfs/dbraw/zinc/09/77/21/563097721.db2.gz	HJVFYUFFKRPYJG-JCCOODGJSA-N	1	0	461.555	2.023	1	30		JEEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1ccncc1	ZINC000013456548	562965235	/nfs/dbraw/zinc/96/52/35/562965235.db2.gz	AFSOBRQDXCJSEM-UHFFFAOYSA-N	1	0	463.586	2.283	1	30		JEEFRO
C=C1C[C@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)OC1=O	ZINC000013724967	562984784	/nfs/dbraw/zinc/98/47/84/562984784.db2.gz	AYJLAUNORPKULA-NMPOJTJSSA-N	1	0	453.535	2.213	1	30		JEEFRO
CCCNC(=O)c1ccccc1N1CC[NH+](CCCCN2CC(=O)N3CCC[C@H]3C2=O)CC1	ZINC000013861500	563002504	/nfs/dbraw/zinc/00/25/04/563002504.db2.gz	FCJKFSYFNPRAFL-QFIPXVFZSA-N	1	0	455.603	2.137	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCCCCC1	ZINC000027897370	563053092	/nfs/dbraw/zinc/05/30/92/563053092.db2.gz	PHKDCMOEQTYIPM-FQEVSTJZSA-N	1	0	488.658	2.009	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(C)cc3c2)CC1	ZINC000027977873	563053483	/nfs/dbraw/zinc/05/34/83/563053483.db2.gz	PIEKZVIURCOVMS-JOCHJYFZSA-N	1	0	473.643	2.497	1	30		JEEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC1CCCCC1	ZINC000027985133	563053722	/nfs/dbraw/zinc/05/37/22/563053722.db2.gz	AEPDLFSIAYCLQX-FQEVSTJZSA-N	1	0	488.658	2.055	1	30		JEEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1F	ZINC000029127355	563095632	/nfs/dbraw/zinc/09/56/32/563095632.db2.gz	GDUAOAQYEQFHTK-AZUAARDMSA-N	1	0	481.532	2.457	1	30		JEEFRO
C[NH2+]COc1c2cc(cc1OCO)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626626	560069103	/nfs/dbraw/zinc/06/91/03/560069103.db2.gz	ZFGVRGGGPHOXJU-HXUWFJFHSA-N	1	0	469.534	2.078	1	30	biogenic,in-vitro	JEEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3ccc(C)cc32)CC1	ZINC000027898682	563053114	/nfs/dbraw/zinc/05/31/14/563053114.db2.gz	UUHZTACKHSOMBN-NRFANRHFSA-N	1	0	473.643	2.497	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(C)ccc3c2)CC1	ZINC000027900423	563053258	/nfs/dbraw/zinc/05/32/58/563053258.db2.gz	RJEMJMDHQOPNKQ-JOCHJYFZSA-N	1	0	473.643	2.497	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(C#N)cccc32)CC1	ZINC000027901192	563053345	/nfs/dbraw/zinc/05/33/45/563053345.db2.gz	DTQJJXLZTSKIAX-OAQYLSRUSA-N	1	0	484.626	2.061	1	30		JEEFRO
CC#CCn1c2c(nc1N1CCC[C@H]([NH3+])C1)n(C)c(=O)n(Cc1cccc3ccccc31)c2=O	ZINC000029045482	563092356	/nfs/dbraw/zinc/09/23/56/563092356.db2.gz	FATTVMQWGBCRGN-FQEVSTJZSA-N	1	0	456.550	2.049	1	30		JEEFRO
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@@H]31)O[C@@H]2CCCNC(N)=[NH2+]	ZINC000085594078	560064823	/nfs/dbraw/zinc/06/48/23/560064823.db2.gz	GHPTZIDJINQBFX-AFMZTLEVSA-N	1	0	485.537	2.349	1	30	biogenic,in-vitro	JEEFRO
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@@H+]1CC/C=C/[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026252129	563024393	/nfs/dbraw/zinc/02/43/93/563024393.db2.gz	IGMRZKGOYNCNFL-WJVAHIQNSA-N	1	0	467.657	2.034	1	30		JEEFRO
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[NH+](C)C	ZINC000027080028	563039004	/nfs/dbraw/zinc/03/90/04/563039004.db2.gz	PBARLDDNWMKXCA-GCJKJVERSA-N	1	0	473.618	2.211	1	30		JEEFRO
CCCCCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899209	563053173	/nfs/dbraw/zinc/05/31/73/563053173.db2.gz	TYVCMGCTVBHFHQ-HXUWFJFHSA-N	1	0	490.674	2.303	1	30		JEEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc(OC)c3ccccc32)CC1	ZINC000027984340	563053640	/nfs/dbraw/zinc/05/36/40/563053640.db2.gz	QWGNBJPOFWBNHY-HXUWFJFHSA-N	1	0	489.642	2.198	1	30		JEEFRO
C=CCN([C@H]1C[NH2+]C[C@@H]1N(CC=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000029056112	563093553	/nfs/dbraw/zinc/09/35/53/563093553.db2.gz	IIGGAFXBINDJHD-VXKWHMMOSA-N	1	0	461.609	2.081	1	30		JEEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1	ZINC000034000606	563111634	/nfs/dbraw/zinc/11/16/34/563111634.db2.gz	UMNUGEIXQBLVCO-HXUWFJFHSA-N	1	0	479.338	2.491	1	30		JEEFRO
COc1ccc2ncc(C#N)c(CCN3CCC([NH2+]Cc4cnc5c(c4)OCCO5)CC3)c2n1	ZINC000045168214	563173564	/nfs/dbraw/zinc/17/35/64/563173564.db2.gz	YFDNZCOLQRSXSW-UHFFFAOYSA-N	1	0	460.538	2.473	1	30		JEEFRO
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1ccccc1)[NH2+]C[C@@H](N)CS	ZINC000026579869	563031296	/nfs/dbraw/zinc/03/12/96/563031296.db2.gz	LPXFKFJILUUIHP-PSWRPDDJSA-N	1	0	498.759	2.161	1	30		JEEFRO
CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1ccccc1)[NH2+]C[C@@H](N)CS	ZINC000026579870	563031324	/nfs/dbraw/zinc/03/13/24/563031324.db2.gz	LPXFKFJILUUIHP-WSWWRLHASA-N	1	0	498.759	2.161	1	30		JEEFRO
CCCCCCNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899211	563053186	/nfs/dbraw/zinc/05/31/86/563053186.db2.gz	TYVCMGCTVBHFHQ-FQEVSTJZSA-N	1	0	490.674	2.303	1	30		JEEFRO
Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(S(=O)(=O)NCCCNC(N)=[NH2+])CC1	ZINC000028136095	563057626	/nfs/dbraw/zinc/05/76/26/563057626.db2.gz	JCRNPEXYZRJZPT-UHFFFAOYSA-N	1	0	488.445	2.071	1	30		JEEFRO
C/C(=N\NC(N)=[NH2+])[C@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841543	563108584	/nfs/dbraw/zinc/10/85/84/563108584.db2.gz	AWLRZHKRHJDGHC-FZSFCWCNSA-N	1	0	463.538	2.438	1	30		JEEFRO
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC[NH3+])C(C)C	ZINC000028006081	563054477	/nfs/dbraw/zinc/05/44/77/563054477.db2.gz	YFFIKGWBJWHXNP-FKBYEOEOSA-N	1	0	476.618	2.281	1	30		JEEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[NH2+]CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028371617	563062359	/nfs/dbraw/zinc/06/23/59/563062359.db2.gz	NWEMVUGYMZFTLT-IRLDBZIGSA-N	1	0	455.536	2.379	1	30		JEEFRO
C=CC[C@@]1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCC[NH2+]1	ZINC000045338219	563190672	/nfs/dbraw/zinc/19/06/72/563190672.db2.gz	BPNZSNBHBMBOPX-SANMLTNESA-N	1	0	481.572	2.099	1	30		JEEFRO