smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000003775335	562927745	/nfs/dbraw/zinc/92/77/45/562927745.db2.gz	RNHJTAXNCDLQMS-WRQPYSRYSA-N	0	1	458.511	0.542	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1	ZINC000003830401	194361932	/nfs/dbraw/zinc/36/19/32/194361932.db2.gz	UOCJDOLVGGIYIQ-GDZNZVCISA-N	0	1	462.513	0.041	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc(O)cc1	ZINC000003830401	194361929	/nfs/dbraw/zinc/36/19/29/194361929.db2.gz	UOCJDOLVGGIYIQ-GDZNZVCISA-N	0	1	462.513	0.041	1	0		JCAFMN
CN(C)S(=O)(=O)N(C)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000003842369	562929625	/nfs/dbraw/zinc/92/96/25/562929625.db2.gz	MCDBKPBDTVBVTL-AWEZNQCLSA-N	0	1	453.496	0.591	1	0		JCAFMN
CSc1nc2c(c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)n1)C(=O)CO2	ZINC000005811971	562935021	/nfs/dbraw/zinc/93/50/21/562935021.db2.gz	RLZHGVQDSNKBEQ-ZCTGUTNYSA-N	0	1	455.445	0.337	1	0		JCAFMN
CC1=C(C(=O)N[C@@H](CC(C)C)C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	ZINC000005923688	562935842	/nfs/dbraw/zinc/93/58/42/562935842.db2.gz	ZLJYBKRBVGRTQA-YJPQMCDFSA-N	0	1	460.556	0.976	1	0		JCAFMN
CC1=C(C(=O)N[C@@H](CC(C)C)C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1	ZINC000005923690	562935811	/nfs/dbraw/zinc/93/58/11/562935811.db2.gz	ZLJYBKRBVGRTQA-GXYOHSSGSA-N	0	1	460.556	0.976	1	0		JCAFMN
Cc1cc2n[nH]c(CCc3ccc4c(c3)CCO4)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000006718933	562938266	/nfs/dbraw/zinc/93/82/66/562938266.db2.gz	HIEZZNIBPMPDFY-PFKOEMKTSA-N	0	1	456.495	0.770	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccccc3)C(=O)[O-])c(=O)n21	ZINC000013489267	562968536	/nfs/dbraw/zinc/96/85/36/562968536.db2.gz	LNEWWTVZMKUCQV-ROUUACIJSA-N	0	1	496.549	0.942	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccccc3)C(=O)[O-])c(=O)n21	ZINC000013489268	562968617	/nfs/dbraw/zinc/96/86/17/562968617.db2.gz	LNEWWTVZMKUCQV-MSOLQXFVSA-N	0	1	496.549	0.942	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccccc3)C(=O)[O-])c(=O)n21	ZINC000013489269	562968621	/nfs/dbraw/zinc/96/86/21/562968621.db2.gz	LNEWWTVZMKUCQV-ZWKOTPCHSA-N	0	1	496.549	0.942	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccccc3)C(=O)[O-])c(=O)n21	ZINC000013489270	562968603	/nfs/dbraw/zinc/96/86/03/562968603.db2.gz	LNEWWTVZMKUCQV-QZTJIDSGSA-N	0	1	496.549	0.942	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSCC(C)C)C(=O)[O-])c(=O)n21	ZINC000013489311	562968610	/nfs/dbraw/zinc/96/86/10/562968610.db2.gz	KGLVPMPARREKLR-HOTGVXAUSA-N	0	1	476.559	0.539	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSCC(C)C)C(=O)[O-])c(=O)n21	ZINC000013489312	562968606	/nfs/dbraw/zinc/96/86/06/562968606.db2.gz	KGLVPMPARREKLR-JKSUJKDBSA-N	0	1	476.559	0.539	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSCC(C)C)C(=O)[O-])c(=O)n21	ZINC000013489313	562968552	/nfs/dbraw/zinc/96/85/52/562968552.db2.gz	KGLVPMPARREKLR-CVEARBPZSA-N	0	1	476.559	0.539	1	0		JCAFMN
Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSCC(C)C)C(=O)[O-])c(=O)n21	ZINC000013489314	562968600	/nfs/dbraw/zinc/96/86/00/562968600.db2.gz	KGLVPMPARREKLR-HZPDHXFCSA-N	0	1	476.559	0.539	1	0		JCAFMN
CCCSC[C@@H](C(=O)[O-])n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2	ZINC000013489327	562968582	/nfs/dbraw/zinc/96/85/82/562968582.db2.gz	JALTUBIQJMNRRE-GJZGRUSLSA-N	0	1	462.532	0.293	1	0		JCAFMN
CCCSC[C@H](C(=O)[O-])n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2	ZINC000013489328	562968529	/nfs/dbraw/zinc/96/85/29/562968529.db2.gz	JALTUBIQJMNRRE-LSDHHAIUSA-N	0	1	462.532	0.293	1	0		JCAFMN
CCCSC[C@@H](C(=O)[O-])n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2	ZINC000013489329	562968576	/nfs/dbraw/zinc/96/85/76/562968576.db2.gz	JALTUBIQJMNRRE-CABCVRRESA-N	0	1	462.532	0.293	1	0		JCAFMN
CCCSC[C@H](C(=O)[O-])n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2	ZINC000013489330	562968562	/nfs/dbraw/zinc/96/85/62/562968562.db2.gz	JALTUBIQJMNRRE-HUUCEWRRSA-N	0	1	462.532	0.293	1	0		JCAFMN
Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])ccc1C(N)=[NH2+]	ZINC000013490338	562969253	/nfs/dbraw/zinc/96/92/53/562969253.db2.gz	FJEFRQXMVIMNDT-MJGOQNOKSA-N	0	1	458.563	0.706	1	0		JCAFMN
Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1C(N)=[NH2+]	ZINC000013490339	562969251	/nfs/dbraw/zinc/96/92/51/562969251.db2.gz	QCZYJMVOQJCMHZ-MSOLQXFVSA-N	0	1	458.563	0.706	1	0		JCAFMN
[NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-]	ZINC000013491436	562969482	/nfs/dbraw/zinc/96/94/82/562969482.db2.gz	OCAIFHUWTIDPNU-KSZLIROESA-N	0	1	482.578	0.258	1	0		JCAFMN
[NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-]	ZINC000013491438	562969510	/nfs/dbraw/zinc/96/95/10/562969510.db2.gz	SXEPQMCBOLFWSB-OTWHNJEPSA-N	0	1	496.605	0.648	1	0		JCAFMN
[NH3+]CCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-]	ZINC000013491439	562969477	/nfs/dbraw/zinc/96/94/77/562969477.db2.gz	ITQNWOLLNYNACX-KSZLIROESA-N	0	1	480.562	0.034	1	0		JCAFMN
O=C(c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)c1)N1CCC[C@H]1C(=O)N1CCCC1	ZINC000013528061	562971830	/nfs/dbraw/zinc/97/18/30/562971830.db2.gz	QEMZRJPMHSRLOX-VXKWHMMOSA-N	0	1	481.597	0.950	1	0		JCAFMN
COc1ccccc1N1CCN(CCNc2ccn3c(nc4c3c(=O)n(C)c(=O)n4C)n2)CC1	ZINC000013560944	562975469	/nfs/dbraw/zinc/97/54/69/562975469.db2.gz	QBQLALHPBJWYAP-UHFFFAOYSA-N	0	1	464.530	0.523	1	0		JCAFMN
COc1ccccc1N1CCN(CCCNc2ccn3c(nc4c3c(=O)n(C)c(=O)n4C)n2)CC1	ZINC000013560947	562975503	/nfs/dbraw/zinc/97/55/03/562975503.db2.gz	XIXQLRQXQQAYSG-UHFFFAOYSA-N	0	1	478.557	0.913	1	0		JCAFMN
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CC(F)(F)C[NH3+])C(=O)[O-])cc1	ZINC000013604301	562978607	/nfs/dbraw/zinc/97/86/07/562978607.db2.gz	AVMOJIXENQBMTQ-ZDUSSCGKSA-N	0	1	475.460	0.388	1	0		JCAFMN
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC(F)(F)C[NH3+])C(=O)[O-])cc1	ZINC000013604303	562978629	/nfs/dbraw/zinc/97/86/29/562978629.db2.gz	AVMOJIXENQBMTQ-CYBMUJFWSA-N	0	1	475.460	0.388	1	0		JCAFMN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000013673874	562982917	/nfs/dbraw/zinc/98/29/17/562982917.db2.gz	HLSSOACOJFPTPF-UQOYHGSASA-N	0	1	496.612	0.660	1	0		JCAFMN
Nc1nc(=O)c(CCC[C@@H](C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(N)[nH]1	ZINC000013687210	562984524	/nfs/dbraw/zinc/98/45/24/562984524.db2.gz	AWYPXHGWECVZMX-LLVKDONJSA-N	0	1	479.423	0.615	1	0		JCAFMN
Nc1nc(=O)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(N)[nH]1	ZINC000013687215	562984483	/nfs/dbraw/zinc/98/44/83/562984483.db2.gz	AWYPXHGWECVZMX-NSHDSACASA-N	0	1	479.423	0.615	1	0		JCAFMN
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(cc4c(c2NC(=O)CN)OCO4)nc1-3	ZINC000013832885	563000078	/nfs/dbraw/zinc/00/00/78/563000078.db2.gz	DDKBTHCWKLNKSP-QHCPKHFHSA-N	0	1	464.434	0.706	1	0		JCAFMN
CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(cc4c(c2NC(=O)CN)OCO4)nc1-3	ZINC000013832886	563000168	/nfs/dbraw/zinc/00/01/68/563000168.db2.gz	DDKBTHCWKLNKSP-HSZRJFAPSA-N	0	1	464.434	0.706	1	0		JCAFMN
O=C([O-])COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000013883270	563004265	/nfs/dbraw/zinc/00/42/65/563004265.db2.gz	RNHJTAXNCDLQMS-KSNURAHNSA-N	0	1	458.511	0.542	1	0		JCAFMN
CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000013977016	563005081	/nfs/dbraw/zinc/00/50/81/563005081.db2.gz	MCDBKPBDTVBVTL-CQSZACIVSA-N	0	1	453.496	0.591	1	0		JCAFMN
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](N)C(=O)N[C@@H](C)C(=O)N1	ZINC000014960537	563008380	/nfs/dbraw/zinc/00/83/80/563008380.db2.gz	QYSCOHAPCWUIOV-XRDOCWIKSA-N	0	1	474.693	0.643	1	0		JCAFMN
CN(C)S(=O)(=O)CC(=O)N(C)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979510	563011006	/nfs/dbraw/zinc/01/10/06/563011006.db2.gz	UAKGCWPAZQCGTD-OAHLLOKOSA-N	0	1	495.533	0.203	1	0		JCAFMN
CN(C)S(=O)(=O)CC(=O)N(C)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979513	563010886	/nfs/dbraw/zinc/01/08/86/563010886.db2.gz	UAKGCWPAZQCGTD-HNNXBMFYSA-N	0	1	495.533	0.203	1	0		JCAFMN
CN(C(=O)CS(C)(=O)=O)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979516	563010951	/nfs/dbraw/zinc/01/09/51/563010951.db2.gz	PFFFBBACUGSVPN-CQSZACIVSA-N	0	1	466.491	0.356	1	0		JCAFMN
CN(C(=O)CS(C)(=O)=O)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979519	563010955	/nfs/dbraw/zinc/01/09/55/563010955.db2.gz	PFFFBBACUGSVPN-AWEZNQCLSA-N	0	1	466.491	0.356	1	0		JCAFMN
CN(C(=O)CS(C)(=O)=O)[C@@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979522	563010862	/nfs/dbraw/zinc/01/08/62/563010862.db2.gz	GGIRLYFGDGYQBO-OAHLLOKOSA-N	0	1	480.518	0.746	1	0		JCAFMN
CN(C(=O)CS(C)(=O)=O)[C@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979525	563010892	/nfs/dbraw/zinc/01/08/92/563010892.db2.gz	GGIRLYFGDGYQBO-HNNXBMFYSA-N	0	1	480.518	0.746	1	0		JCAFMN
CS(=O)(=O)CC(=O)N[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979528	563010967	/nfs/dbraw/zinc/01/09/67/563010967.db2.gz	PWUGNIFZHYPQQA-CYBMUJFWSA-N	0	1	452.464	0.014	1	0		JCAFMN
CS(=O)(=O)CC(=O)N[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979531	563010871	/nfs/dbraw/zinc/01/08/71/563010871.db2.gz	PWUGNIFZHYPQQA-ZDUSSCGKSA-N	0	1	452.464	0.014	1	0		JCAFMN
CN(C)S(=O)(=O)N(C)[C@@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979551	563011002	/nfs/dbraw/zinc/01/10/02/563011002.db2.gz	NGPDRSZWMWPTBP-OAHLLOKOSA-N	0	1	467.523	0.981	1	0		JCAFMN
CN(C)S(=O)(=O)N(C)[C@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979554	563010980	/nfs/dbraw/zinc/01/09/80/563010980.db2.gz	NGPDRSZWMWPTBP-HNNXBMFYSA-N	0	1	467.523	0.981	1	0		JCAFMN
CN1CCCN([C@@H]2CCCn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc32)S1(=O)=O	ZINC000014979557	563011010	/nfs/dbraw/zinc/01/10/10/563011010.db2.gz	LUKWPQJBONDYSK-OAHLLOKOSA-N	0	1	465.507	0.735	1	0		JCAFMN
CN([C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCOCC1	ZINC000014979571	563011093	/nfs/dbraw/zinc/01/10/93/563011093.db2.gz	IUWUIPCTVGUKAL-MRXNPFEDSA-N	0	1	495.533	0.362	1	0		JCAFMN
CN([C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCOCC1	ZINC000014979574	563011119	/nfs/dbraw/zinc/01/11/19/563011119.db2.gz	IUWUIPCTVGUKAL-INIZCTEOSA-N	0	1	495.533	0.362	1	0		JCAFMN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1	ZINC000016051779	581097231	/nfs/dbraw/zinc/09/72/31/581097231.db2.gz	HKHDKHYGWWMUEY-MOPGFXCFSA-N	0	1	458.563	0.986	1	0		JCAFMN
C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2n[nH]c(-c3ccc(Cl)s3)n2)C1=O	ZINC000016052224	563012981	/nfs/dbraw/zinc/01/29/81/563012981.db2.gz	FKCQUVAGEOSYRU-QWRGUYRKSA-N	0	1	488.979	0.313	1	0	in-vivo	JCAFMN
COc1cc(/C=c2\[nH]c(=O)/c(=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)cc(OC)c1OC	ZINC000016997756	563013333	/nfs/dbraw/zinc/01/33/33/563013333.db2.gz	ATZHJCWTPDJGSA-DUGOVBPYSA-N	0	1	470.478	0.772	1	0		JCAFMN
COc1cc(OC)c(OC)cc1/C=c1\[nH]c(=O)/c(=C/c2cc(OC)c(OC)cc2OC)[nH]c1=O	ZINC000016998886	556199330	/nfs/dbraw/zinc/19/93/30/556199330.db2.gz	JVLZRQTWAAABHL-DUGOVBPYSA-N	0	1	470.478	0.772	1	0		JCAFMN
CSc1nc2c(c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)n1)C(=O)CO2	ZINC000017213926	563013774	/nfs/dbraw/zinc/01/37/74/563013774.db2.gz	RLZHGVQDSNKBEQ-XZBIERFOSA-N	0	1	455.445	0.337	1	0		JCAFMN
CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)NC1=O	ZINC000026252993	563024542	/nfs/dbraw/zinc/02/45/42/563024542.db2.gz	SNNXINXTVBZGKR-IPMKNSEASA-N	0	1	496.524	0.112	1	0		JCAFMN
CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)N(C)C(C)=O	ZINC000026276662	563025297	/nfs/dbraw/zinc/02/52/97/563025297.db2.gz	UVBOXTLBOKIXQQ-RMXWXBJUSA-N	0	1	496.572	0.098	1	0		JCAFMN
CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nnc[nH]1)C3)N(C)C(C)=O	ZINC000026280118	563025391	/nfs/dbraw/zinc/02/53/91/563025391.db2.gz	WLMGTNFJEKXUEK-KKTRPPJXSA-N	0	1	495.584	0.703	1	0		JCAFMN
CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1c[nH]nn1)C3)N(C)C(C)=O	ZINC000026284295	563025512	/nfs/dbraw/zinc/02/55/12/563025512.db2.gz	PRNAJBBNAVROIQ-CXTHYWKRSA-N	0	1	495.584	0.703	1	0		JCAFMN
COc1ccccc1N1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1	ZINC000026642934	563031581	/nfs/dbraw/zinc/03/15/81/563031581.db2.gz	OZAXJINUJRJQJM-UHFFFAOYSA-N	0	1	467.574	0.865	1	0		JCAFMN
Cn1c(=O)cc(N2CCN(CCCOc3ccc(NS(C)(=O)=O)cc3)CC2)n(C)c1=O	ZINC000027074060	563038866	/nfs/dbraw/zinc/03/88/66/563038866.db2.gz	RQJSXXOXZRWEFZ-UHFFFAOYSA-N	0	1	451.549	0.047	1	0		JCAFMN
CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@H](CC(C)C)[NH2+]C)C(=O)N[C@H](C)[P@](=O)([O-])O	ZINC000027324847	563042995	/nfs/dbraw/zinc/04/29/95/563042995.db2.gz	JBAGDBFXESATDF-VGWMRTNUSA-N	0	1	450.517	0.830	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329378	563043065	/nfs/dbraw/zinc/04/30/65/563043065.db2.gz	YONVZZNIHJZHNS-GLJUWKHASA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329378	563043064	/nfs/dbraw/zinc/04/30/64/563043064.db2.gz	YONVZZNIHJZHNS-GLJUWKHASA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329383	563043052	/nfs/dbraw/zinc/04/30/52/563043052.db2.gz	YONVZZNIHJZHNS-DEYYWGMASA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329383	563043050	/nfs/dbraw/zinc/04/30/50/563043050.db2.gz	YONVZZNIHJZHNS-DEYYWGMASA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329386	563043220	/nfs/dbraw/zinc/04/32/20/563043220.db2.gz	YONVZZNIHJZHNS-LBTNJELSSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329386	563043218	/nfs/dbraw/zinc/04/32/18/563043218.db2.gz	YONVZZNIHJZHNS-LBTNJELSSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329391	563043156	/nfs/dbraw/zinc/04/31/56/563043156.db2.gz	YONVZZNIHJZHNS-IYOUNJFTSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)OCO2	ZINC000027329391	563043154	/nfs/dbraw/zinc/04/31/54/563043154.db2.gz	YONVZZNIHJZHNS-IYOUNJFTSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330777	563043180	/nfs/dbraw/zinc/04/31/80/563043180.db2.gz	VBTSWKSDPOGNAS-VCBZYWHSSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330777	563043178	/nfs/dbraw/zinc/04/31/78/563043178.db2.gz	VBTSWKSDPOGNAS-VCBZYWHSSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330781	563043121	/nfs/dbraw/zinc/04/31/21/563043121.db2.gz	VBTSWKSDPOGNAS-DOXZYTNZSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330781	563043120	/nfs/dbraw/zinc/04/31/20/563043120.db2.gz	VBTSWKSDPOGNAS-DOXZYTNZSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330785	563043208	/nfs/dbraw/zinc/04/32/08/563043208.db2.gz	VBTSWKSDPOGNAS-CLCXKQKWSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330785	563043207	/nfs/dbraw/zinc/04/32/07/563043207.db2.gz	VBTSWKSDPOGNAS-CLCXKQKWSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330789	563043133	/nfs/dbraw/zinc/04/31/33/563043133.db2.gz	VBTSWKSDPOGNAS-KHYOSLBOSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)CCO2	ZINC000027330789	563043132	/nfs/dbraw/zinc/04/31/32/563043132.db2.gz	VBTSWKSDPOGNAS-KHYOSLBOSA-N	0	1	488.551	0.270	1	0		JCAFMN
O=C(c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)c1)N1CCC[C@@H]1C(=O)N1CCCC1	ZINC000027522086	563045112	/nfs/dbraw/zinc/04/51/12/563045112.db2.gz	QEMZRJPMHSRLOX-YADHBBJMSA-N	0	1	481.597	0.950	1	0		JCAFMN
CNC(=O)[C@@H](Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1	ZINC000027628666	563047551	/nfs/dbraw/zinc/04/75/51/563047551.db2.gz	UWYVWDFZUZQMQE-HXUWFJFHSA-N	0	1	469.567	0.508	1	0		JCAFMN
CNC(=O)[C@H](Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1	ZINC000027628671	563047494	/nfs/dbraw/zinc/04/74/94/563047494.db2.gz	UWYVWDFZUZQMQE-FQEVSTJZSA-N	0	1	469.567	0.508	1	0		JCAFMN
Cn1cnc2c1c(=O)n(C[C@@H](O)CN1CCN(CCCSc3ccccc3)CC1)c(=O)n2C	ZINC000027711013	563049759	/nfs/dbraw/zinc/04/97/59/563049759.db2.gz	FGACXCBYUROJBZ-SFHVURJKSA-N	0	1	472.615	0.595	1	0		JCAFMN
Cn1cnc2c1c(=O)n(C[C@H](O)CN1CCN(CCCSc3ccccc3)CC1)c(=O)n2C	ZINC000027711018	563049713	/nfs/dbraw/zinc/04/97/13/563049713.db2.gz	FGACXCBYUROJBZ-GOSISDBHSA-N	0	1	472.615	0.595	1	0		JCAFMN
Cn1cnc2c1c(=O)n(C[C@@H](O)CN1CCN(CCCOc3ccc(Cl)cc3)CC1)c(=O)n2C	ZINC000027711874	563049802	/nfs/dbraw/zinc/04/98/02/563049802.db2.gz	GQJLGVCVAOOFRL-SFHVURJKSA-N	0	1	490.992	0.535	1	0		JCAFMN
Cn1cnc2c1c(=O)n(C[C@H](O)CN1CCN(CCCOc3ccc(Cl)cc3)CC1)c(=O)n2C	ZINC000027711879	563049866	/nfs/dbraw/zinc/04/98/66/563049866.db2.gz	GQJLGVCVAOOFRL-GOSISDBHSA-N	0	1	490.992	0.535	1	0		JCAFMN
Cc1ccc(SCCCN2CCN(C[C@@H](O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	ZINC000027729207	563050579	/nfs/dbraw/zinc/05/05/79/563050579.db2.gz	LQBMLOHCOYDOHH-LJQANCHMSA-N	0	1	486.642	0.903	1	0		JCAFMN
Cc1ccc(SCCCN2CCN(C[C@H](O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	ZINC000027729213	563050525	/nfs/dbraw/zinc/05/05/25/563050525.db2.gz	LQBMLOHCOYDOHH-IBGZPJMESA-N	0	1	486.642	0.903	1	0		JCAFMN
Cc1ccc(SCCCN2CCN(C[C@@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1	ZINC000027729220	563050584	/nfs/dbraw/zinc/05/05/84/563050584.db2.gz	HSARPIOVQFUEKJ-LJQANCHMSA-N	0	1	486.642	0.903	1	0		JCAFMN
Cc1ccc(SCCCN2CCN(C[C@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1	ZINC000027729226	563050586	/nfs/dbraw/zinc/05/05/86/563050586.db2.gz	HSARPIOVQFUEKJ-IBGZPJMESA-N	0	1	486.642	0.903	1	0		JCAFMN
Cn1cnc2c1c(=O)n(CCCN1CCN(C[C@@H](O)CSc3ccccc3)CC1)c(=O)n2C	ZINC000027732433	563050762	/nfs/dbraw/zinc/05/07/62/563050762.db2.gz	SUMABVIDRDXLFQ-GOSISDBHSA-N	0	1	472.615	0.595	1	0		JCAFMN
Cn1cnc2c1c(=O)n(CCCN1CCN(C[C@H](O)CSc3ccccc3)CC1)c(=O)n2C	ZINC000027732439	563050754	/nfs/dbraw/zinc/05/07/54/563050754.db2.gz	SUMABVIDRDXLFQ-SFHVURJKSA-N	0	1	472.615	0.595	1	0		JCAFMN
Cn1c2ncn(C[C@@H](O)CN3CCN(CCCOc4ccc(Cl)cc4)CC3)c2c(=O)n(C)c1=O	ZINC000027737411	563050958	/nfs/dbraw/zinc/05/09/58/563050958.db2.gz	VREWYSNDBWCNLV-SFHVURJKSA-N	0	1	490.992	0.535	1	0		JCAFMN
Cn1c2ncn(C[C@H](O)CN3CCN(CCCOc4ccc(Cl)cc4)CC3)c2c(=O)n(C)c1=O	ZINC000027737420	563051006	/nfs/dbraw/zinc/05/10/06/563051006.db2.gz	VREWYSNDBWCNLV-GOSISDBHSA-N	0	1	490.992	0.535	1	0		JCAFMN
COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3c(OC)cc(OC)cc3OC)[nH]c2=O)c(OC)c1	ZINC000028008526	563054669	/nfs/dbraw/zinc/05/46/69/563054669.db2.gz	XVUKCZZKZBBWLP-WHYMJUELSA-N	0	1	470.478	0.772	1	0		JCAFMN
CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(N3CCN(C)CC3)cc2)CCCCC1	ZINC000028132080	563057410	/nfs/dbraw/zinc/05/74/10/563057410.db2.gz	AZQAMPHCMREHBF-KNQAVFIVSA-N	0	1	471.558	0.375	1	0		JCAFMN
COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1	ZINC000028226127	563058125	/nfs/dbraw/zinc/05/81/25/563058125.db2.gz	KFRIMCWQVDNABD-UHFFFAOYSA-N	0	1	476.540	0.715	1	0		JCAFMN
CCS(=O)(=O)Nc1cccc([C@@H]([NH3+])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]23)c1	ZINC000028255426	563059075	/nfs/dbraw/zinc/05/90/75/563059075.db2.gz	GPCIGUWQQJXPDQ-MCIONIFRSA-N	0	1	490.460	0.838	1	0		JCAFMN
CS(=O)(=O)Nc1cccc([C@@H]([NH3+])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]23)c1	ZINC000028257121	563059259	/nfs/dbraw/zinc/05/92/59/563059259.db2.gz	QCXFJQRETGMFEM-UPJWGTAASA-N	0	1	476.433	0.448	1	0		JCAFMN
NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@@H]([NH2+]Cc3ccccc3)C(=O)[O-])cc2c1	ZINC000028378542	563062823	/nfs/dbraw/zinc/06/28/23/563062823.db2.gz	LPIULLLBJOGCKR-LJQANCHMSA-N	0	1	454.487	0.934	1	0		JCAFMN
NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@H]([NH2+]Cc3ccccc3)C(=O)[O-])cc2c1	ZINC000028378549	563062788	/nfs/dbraw/zinc/06/27/88/563062788.db2.gz	LPIULLLBJOGCKR-IBGZPJMESA-N	0	1	454.487	0.934	1	0		JCAFMN
COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1	ZINC000028526467	563067982	/nfs/dbraw/zinc/06/79/82/563067982.db2.gz	YURORGKOASJSBH-OVXHWVBHSA-N	0	1	457.483	0.134	1	0		JCAFMN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@@H]1CCCC(=O)N1	ZINC000028639838	563072060	/nfs/dbraw/zinc/07/20/60/563072060.db2.gz	QMIJXNVCZSVRKE-BZSNNMDCSA-N	0	1	458.563	0.630	1	0		JCAFMN
O=C1[C@H]2[C@H]3CS(=O)(=O)C[C@H]3[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	ZINC000028772040	563079211	/nfs/dbraw/zinc/07/92/11/563079211.db2.gz	RIGCUDJUYAAHDM-MHGIMSBQSA-N	0	1	467.979	0.308	1	0		JCAFMN
OC[C@@]12CN[C@@H]([C@H](n3cnc4c3ncnc4NCc3cccc(I)c3)O1)[C@@H]2O	ZINC000028864996	563083573	/nfs/dbraw/zinc/08/35/73/563083573.db2.gz	JIAPKIWZYOTZQP-KBEZCGTCSA-N	0	1	494.293	0.636	1	0		JCAFMN
COC(=O)C[C@H](O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C	ZINC000029337538	563100855	/nfs/dbraw/zinc/10/08/55/563100855.db2.gz	WPCJLXAJUWMSDE-GPHNJDIKSA-N	0	1	495.621	0.689	1	0		JCAFMN
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC(=O)NCC(=O)[O-])c1Br	ZINC000029400456	563102513	/nfs/dbraw/zinc/10/25/13/563102513.db2.gz	HYTDLSONLNVXKF-UHFFFAOYSA-N	0	1	454.281	0.973	1	0		JCAFMN
CC(C)[C@H](N)C(=O)OCC(CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H](N)C(C)C	ZINC000029487172	563105652	/nfs/dbraw/zinc/10/56/52/563105652.db2.gz	BUJCBKFRNASPSP-KBPBESRZSA-N	0	1	451.528	0.173	1	0		JCAFMN
CC[C@H](C)[C@H](N)C(=O)OCC(CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H](N)[C@@H](C)CC	ZINC000029549010	563106211	/nfs/dbraw/zinc/10/62/11/563106211.db2.gz	RBHOGQILJNHZHG-SDADXPQNSA-N	0	1	479.582	0.954	1	0		JCAFMN
CC[C@@H](C)[C@H](N)C(=O)OCC(CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H](N)[C@H](C)CC	ZINC000029549013	563106227	/nfs/dbraw/zinc/10/62/27/563106227.db2.gz	RBHOGQILJNHZHG-VDERGJSUSA-N	0	1	479.582	0.954	1	0		JCAFMN
CCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)C(=O)[O-]	ZINC000029571398	563107729	/nfs/dbraw/zinc/10/77/29/563107729.db2.gz	UOOFXIFSMLAVLL-AWEZNQCLSA-N	0	1	487.604	0.049	1	0		JCAFMN
COc1cc(O)c(C(=O)c2cc(O)cc(O)c2)c(O[C@@H]2O[C@@H](CO)[C@H](OC(C)=O)[C@H]2O)c1	ZINC000033829950	291438539	/nfs/dbraw/zinc/43/85/39/291438539.db2.gz	NIQGBYBENNVZGD-NASSWSRMSA-N	0	1	450.396	0.432	1	0	biogenic,in-vitro	JCAFMN
COc1cc(O)c2c(c1)oc(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c(OC)c2=O	ZINC000033830051	560088988	/nfs/dbraw/zinc/08/89/88/560088988.db2.gz	AMYHLRMWVVIQBZ-BPAZWDACSA-N	0	1	476.434	0.362	1	0	biogenic,in-vitro	JCAFMN
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	ZINC000033830759	560088609	/nfs/dbraw/zinc/08/86/09/560088609.db2.gz	KSWNCDDLOQQQKB-PFKOEMKTSA-N	0	1	488.445	0.924	1	0	biogenic,in-vitro	JCAFMN
COc1ccc(-c2cc([O-])c3c(=O)cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc1	ZINC000033830759	560088607	/nfs/dbraw/zinc/08/86/07/560088607.db2.gz	KSWNCDDLOQQQKB-PFKOEMKTSA-N	0	1	488.445	0.924	1	0	biogenic,in-vitro	JCAFMN
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)cc3o2)cc1	ZINC000033831953	560087917	/nfs/dbraw/zinc/08/79/17/560087917.db2.gz	LADIAAQZFHPJSX-PFKOEMKTSA-N	0	1	488.445	0.924	1	0	biogenic,in-vitro	JCAFMN
COc1ccc(-c2cc([O-])c3c(=O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)cc-3o2)cc1	ZINC000033831953	560087916	/nfs/dbraw/zinc/08/79/16/560087916.db2.gz	LADIAAQZFHPJSX-PFKOEMKTSA-N	0	1	488.445	0.924	1	0	biogenic,in-vitro	JCAFMN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1	ZINC000034016419	563111827	/nfs/dbraw/zinc/11/18/27/563111827.db2.gz	DSEQCUGXKCOSSU-MOPGFXCFSA-N	0	1	456.547	0.762	1	0	in-vitro	JCAFMN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CSCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1	ZINC000036107675	563122256	/nfs/dbraw/zinc/12/22/56/563122256.db2.gz	CVXTYANSLXWBAU-MSOLQXFVSA-N	0	1	476.603	0.897	1	0		JCAFMN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2SCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1	ZINC000036107676	563122308	/nfs/dbraw/zinc/12/23/08/563122308.db2.gz	NGBYJTYPQOSTRK-VGSWGCGISA-N	0	1	476.603	0.897	1	0		JCAFMN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2COCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1	ZINC000036107680	563122269	/nfs/dbraw/zinc/12/22/69/563122269.db2.gz	ZPKLFVDLNHYURJ-MSOLQXFVSA-N	0	1	460.535	0.180	1	0		JCAFMN
Cn1nc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1C(N)=[NH2+]	ZINC000036107707	563122278	/nfs/dbraw/zinc/12/22/78/563122278.db2.gz	UCIJITPGDYFDEK-SJORKVTESA-N	0	1	459.551	0.101	1	0		JCAFMN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])nc1	ZINC000036107717	563122305	/nfs/dbraw/zinc/12/23/05/563122305.db2.gz	AMHJOKFBBNRPEB-MOPGFXCFSA-N	0	1	456.547	0.762	1	0		JCAFMN
CC(C)[C@@H](NCC(=O)[O-])C(=O)NC1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccccc2C1	ZINC000036179042	563123517	/nfs/dbraw/zinc/12/35/17/563123517.db2.gz	DMLHWKHAUAYLLT-OAQYLSRUSA-N	0	1	465.554	0.939	1	0		JCAFMN
CC(C)[C@@H](NCC(=O)[O-])C(=O)N[C@]1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccncc2C1	ZINC000036179065	563123505	/nfs/dbraw/zinc/12/35/05/563123505.db2.gz	ZJMYARLVRTXNSZ-HYBUGGRVSA-N	0	1	466.542	0.334	1	0		JCAFMN
CC(C)[C@@H](NCC(=O)[O-])C(=O)N[C@@]1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccncc2C1	ZINC000036179068	563123520	/nfs/dbraw/zinc/12/35/20/563123520.db2.gz	ZJMYARLVRTXNSZ-YKSBVNFPSA-N	0	1	466.542	0.334	1	0		JCAFMN
CC(C)[C@@H](NCC(=O)[O-])C(=O)N[C@]1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2cccnc2C1	ZINC000036179085	563123535	/nfs/dbraw/zinc/12/35/35/563123535.db2.gz	LYYIHOVBKSYKLS-HYBUGGRVSA-N	0	1	466.542	0.334	1	0		JCAFMN
CC(C)[C@@H](NCC(=O)[O-])C(=O)N[C@@]1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2cccnc2C1	ZINC000036179088	563123528	/nfs/dbraw/zinc/12/35/28/563123528.db2.gz	LYYIHOVBKSYKLS-YKSBVNFPSA-N	0	1	466.542	0.334	1	0		JCAFMN
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(=O)N1CCOCC1	ZINC000036518542	563130595	/nfs/dbraw/zinc/13/05/95/563130595.db2.gz	TYGGXTQYDZIYQW-UHFFFAOYSA-N	0	1	473.505	0.428	1	0		JCAFMN
CN1CCN(C(=O)CN2CCn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)CC1	ZINC000036518552	563130720	/nfs/dbraw/zinc/13/07/20/563130720.db2.gz	SDTFNZLHIZHKSU-UHFFFAOYSA-N	0	1	486.548	0.343	1	0		JCAFMN
CN(C)S(=O)(=O)N1CCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C	ZINC000036520080	563130723	/nfs/dbraw/zinc/13/07/23/563130723.db2.gz	YBWWORBMGASKAD-UHFFFAOYSA-N	0	1	453.496	0.375	1	0		JCAFMN
CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C	ZINC000036925340	563130842	/nfs/dbraw/zinc/13/08/42/563130842.db2.gz	WBRPRBQVFUBZTE-UHFFFAOYSA-N	0	1	467.885	0.648	1	0		JCAFMN
Cn1c2nc3n(ccc(=O)n3CCCN3CCN(c4cccc(Cl)c4)CC3)c2c(=O)n(C)c1=O	ZINC000039109700	563136182	/nfs/dbraw/zinc/13/61/82/563136182.db2.gz	JDZPUIZBTRXVIX-UHFFFAOYSA-N	0	1	483.960	0.912	1	0		JCAFMN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000039808685	563136962	/nfs/dbraw/zinc/13/69/62/563136962.db2.gz	OXKJSGGTHFMGDT-UFYCRDLUSA-N	0	1	468.558	0.117	1	0		JCAFMN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000039811439	563136905	/nfs/dbraw/zinc/13/69/05/563136905.db2.gz	GNUCSNWOCQFMMC-UFYCRDLUSA-N	0	1	468.558	0.117	1	0		JCAFMN
COC(=O)N1c2c(cccc2OC)[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43	ZINC000040405440	563140021	/nfs/dbraw/zinc/14/00/21/563140021.db2.gz	BSCMCQIYAPFDSL-BAQUWZKJSA-N	0	1	456.495	0.961	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488931	563144644	/nfs/dbraw/zinc/14/46/44/563144644.db2.gz	VBTSWKSDPOGNAS-YZVOILCLSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488931	563144643	/nfs/dbraw/zinc/14/46/43/563144643.db2.gz	VBTSWKSDPOGNAS-YZVOILCLSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488933	563144629	/nfs/dbraw/zinc/14/46/29/563144629.db2.gz	VBTSWKSDPOGNAS-ZRGWGRIASA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488933	563144628	/nfs/dbraw/zinc/14/46/28/563144628.db2.gz	VBTSWKSDPOGNAS-ZRGWGRIASA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488935	563144634	/nfs/dbraw/zinc/14/46/34/563144634.db2.gz	VBTSWKSDPOGNAS-QMTMVMCOSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488935	563144633	/nfs/dbraw/zinc/14/46/33/563144633.db2.gz	VBTSWKSDPOGNAS-QMTMVMCOSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488937	563144619	/nfs/dbraw/zinc/14/46/19/563144619.db2.gz	VBTSWKSDPOGNAS-SPYBWZPUSA-N	0	1	488.551	0.270	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)CCO2	ZINC000040488937	563144618	/nfs/dbraw/zinc/14/46/18/563144618.db2.gz	VBTSWKSDPOGNAS-SPYBWZPUSA-N	0	1	488.551	0.270	1	0		JCAFMN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc(CNCC(N)=O)cc4)C3)[C@H](C)[C@H]12	ZINC000040503946	563144726	/nfs/dbraw/zinc/14/47/26/563144726.db2.gz	PUTFOTFAIAOYMJ-YBDLWFEBSA-N	0	1	474.583	0.551	1	0		JCAFMN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc([C@H](N)C(N)=O)cc4)C3)[C@H](C)[C@H]12	ZINC000040505489	563144889	/nfs/dbraw/zinc/14/48/89/563144889.db2.gz	WTSRLZNYMJARER-NKCNINDASA-N	0	1	460.556	0.462	1	0		JCAFMN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc([C@@H](N)C(N)=O)cc4)C3)[C@H](C)[C@H]12	ZINC000040505492	563144918	/nfs/dbraw/zinc/14/49/18/563144918.db2.gz	WTSRLZNYMJARER-TVDDANBDSA-N	0	1	460.556	0.462	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709532	563147481	/nfs/dbraw/zinc/14/74/81/563147481.db2.gz	YONVZZNIHJZHNS-SUNYJGFJSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709532	563147480	/nfs/dbraw/zinc/14/74/80/563147480.db2.gz	YONVZZNIHJZHNS-SUNYJGFJSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709534	563147458	/nfs/dbraw/zinc/14/74/58/563147458.db2.gz	YONVZZNIHJZHNS-QWQRMKEZSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709534	563147457	/nfs/dbraw/zinc/14/74/57/563147457.db2.gz	YONVZZNIHJZHNS-QWQRMKEZSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709536	563147443	/nfs/dbraw/zinc/14/74/43/563147443.db2.gz	YONVZZNIHJZHNS-PMUMKWKESA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709536	563147442	/nfs/dbraw/zinc/14/74/42/563147442.db2.gz	YONVZZNIHJZHNS-PMUMKWKESA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709538	563147550	/nfs/dbraw/zinc/14/75/50/563147550.db2.gz	YONVZZNIHJZHNS-HBUWYVDXSA-N	0	1	490.523	0.064	1	0		JCAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)OCO2	ZINC000040709538	563147549	/nfs/dbraw/zinc/14/75/49/563147549.db2.gz	YONVZZNIHJZHNS-HBUWYVDXSA-N	0	1	490.523	0.064	1	0		JCAFMN
O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)NCCN2CCOCC2)C1=O	ZINC000040859841	563149861	/nfs/dbraw/zinc/14/98/61/563149861.db2.gz	CLLCIXIENOCZAA-MRXNPFEDSA-N	0	1	476.580	0.698	1	0		JCAFMN
O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)NCCN2CCOCC2)C1=O	ZINC000040859843	563149846	/nfs/dbraw/zinc/14/98/46/563149846.db2.gz	CLLCIXIENOCZAA-INIZCTEOSA-N	0	1	476.580	0.698	1	0		JCAFMN
CN(C)CCN1C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@H]21	ZINC000040917408	563155926	/nfs/dbraw/zinc/15/59/26/563155926.db2.gz	CBVHABPIJRFHAV-UKRRQHHQSA-N	0	1	497.599	0.955	1	0		JCAFMN
CCN(C(=O)C(=O)N1CCOCC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000040950214	563159297	/nfs/dbraw/zinc/15/92/97/563159297.db2.gz	MABLQILTRUMWKO-UHFFFAOYSA-N	0	1	497.483	0.681	1	0		JCAFMN
CCN(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000040972337	563161288	/nfs/dbraw/zinc/16/12/88/563161288.db2.gz	SGHKDINHXLFACS-UHFFFAOYSA-N	0	1	455.446	0.910	1	0		JCAFMN
Cc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040976969	563162247	/nfs/dbraw/zinc/16/22/47/563162247.db2.gz	RAYBSVGKYHJFDG-HAYURNKSSA-N	0	1	486.612	0.935	1	0		JCAFMN
CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3ncnc4[nH]cnc43)C[C@H]2C)cn1	ZINC000045300830	563185680	/nfs/dbraw/zinc/18/56/80/563185680.db2.gz	QECHPDWVPLGWDK-OLZOCXBDSA-N	0	1	454.491	0.621	1	0		JCAFMN
COc1cc(=O)c2c(O)cc(-c3c(OC)cccc3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc-2c1	ZINC000045352022	563191910	/nfs/dbraw/zinc/19/19/10/563191910.db2.gz	PJZYAXBUMUMREC-CZIXKKEKSA-N	0	1	476.434	0.362	1	0		JCAFMN
COc1cc(O)c2c(=O)cc(-c3c(OC)cccc3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc2c1	ZINC000045352022	563191909	/nfs/dbraw/zinc/19/19/09/563191909.db2.gz	PJZYAXBUMUMREC-CZIXKKEKSA-N	0	1	476.434	0.362	1	0		JCAFMN
COc1ccc(-c2cc(O)c3c(=O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc-3o2)cc1	ZINC000045495316	563195570	/nfs/dbraw/zinc/19/55/70/563195570.db2.gz	AMNQXXJPHNXOHG-QJLVSEQISA-N	0	1	460.435	0.698	1	0		JCAFMN
CN(C)CCN1C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCC[C@H]21	ZINC000049552094	563203006	/nfs/dbraw/zinc/20/30/06/563203006.db2.gz	CBVHABPIJRFHAV-DZGCQCFKSA-N	0	1	497.599	0.955	1	0		JCAFMN
CN(C)CCN1C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCC[C@@H]21	ZINC000049552095	563203031	/nfs/dbraw/zinc/20/30/31/563203031.db2.gz	CBVHABPIJRFHAV-ZFWWWQNUSA-N	0	1	497.599	0.955	1	0		JCAFMN
CN(C)CCN1C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@@H]21	ZINC000049552096	563203020	/nfs/dbraw/zinc/20/30/20/563203020.db2.gz	CBVHABPIJRFHAV-HIFRSBDPSA-N	0	1	497.599	0.955	1	0		JCAFMN
N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCCC(=O)OCc2ccccc2)C1=O	ZINC000058569087	563207526	/nfs/dbraw/zinc/20/75/26/563207526.db2.gz	HZMFVVWJWUHNEI-RTWAWAEBSA-N	0	1	494.548	0.440	1	0		JCAFMN
N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCC(=O)OCc2ccccc2)C1=O	ZINC000058575160	563207596	/nfs/dbraw/zinc/20/75/96/563207596.db2.gz	RETPIOCFNJSBIJ-PMACEKPBSA-N	0	1	480.521	0.050	1	0		JCAFMN
CN(C)S(=O)(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	ZINC000058575509	563207666	/nfs/dbraw/zinc/20/76/66/563207666.db2.gz	UOFGXMDVJQLSIB-KBPBESRZSA-N	0	1	471.486	0.446	1	0		JCAFMN
C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)OCc1ccccc1	ZINC000058583200	563207891	/nfs/dbraw/zinc/20/78/91/563207891.db2.gz	BHVKXGWLKBNZIN-YYWHXJBOSA-N	0	1	494.548	0.438	1	0		JCAFMN
CN(C)C(=O)C(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	ZINC000058592653	563208245	/nfs/dbraw/zinc/20/82/45/563208245.db2.gz	WBMNCNFOEYRXFC-KBPBESRZSA-N	0	1	463.441	0.255	1	0		JCAFMN
C[N@H+]1CCC[C@@H]1C(=O)NC/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1	ZINC000058603522	563208425	/nfs/dbraw/zinc/20/84/25/563208425.db2.gz	QCXLPHYWFHGXKW-ZKPKEMSMSA-N	0	1	484.578	0.734	1	0		JCAFMN
COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O	ZINC000085595378	560063966	/nfs/dbraw/zinc/06/39/66/560063966.db2.gz	STZVQSWQWJABHG-MYWQATCXSA-N	0	1	499.516	0.922	1	0	biogenic,in-vitro	JCAFMN
COc1cc(/C=C(\CC(C)C)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O	ZINC000085595409	560063921	/nfs/dbraw/zinc/06/39/21/560063921.db2.gz	WPFZSRHPAKBAAT-HVOHEZAKSA-N	0	1	465.499	0.725	1	0	biogenic,in-vitro	JCAFMN
COc1cc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3O[C@]2(O)CNC32CCCC2)ccc1O	ZINC000085595414	560063973	/nfs/dbraw/zinc/06/39/73/560063973.db2.gz	XJMPUCQKJGDPTO-WAXKPPSXSA-N	0	1	463.483	0.622	1	0	biogenic,in-vitro	JCAFMN
COc1cc(O)c2c(c1)occ(-c1cc(OC)c(OC)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)c2=O	ZINC000095485947	560062021	/nfs/dbraw/zinc/06/20/21/560062021.db2.gz	ZANXAICNHIDFPY-VOHHZYNPSA-N	0	1	490.461	0.706	1	0	biogenic,in-vitro	JCAFMN
CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@](C)(C3OC(=O)C=C3C)[C@H]3[C@@]4(O)OC[C@@]23[C@@H]1[C@@H](C)[C@H]4O	ZINC000095909377	560059761	/nfs/dbraw/zinc/05/97/61/560059761.db2.gz	OTNSHYRETRNONW-KIBZZZOKSA-N	0	1	480.510	0.215	1	0	biogenic,in-vitro	JCAFMN
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c([O-])c3c2=O)cc1	ZINC000095913700	560056458	/nfs/dbraw/zinc/05/64/58/560056458.db2.gz	XKNZYDKRYPYTHS-YWPLBBIESA-N	0	1	476.434	0.362	1	0	biogenic,in-vitro	JCAFMN
CC(C)C[C@](O)(C(=O)O[C@@](CC(C)C)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O)[C@H](C)O	ZINC000095914822	560055456	/nfs/dbraw/zinc/05/54/56/560055456.db2.gz	LPPLEGZMMDYART-YLROGBTJSA-N	0	1	471.591	0.772	1	0	biogenic,in-vitro	JCAFMN
COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O	ZINC000004004079	562931829	/nfs/dbraw/zinc/93/18/29/562931829.db2.gz	XXZBDXWTSMSKRM-UHFFFAOYSA-N	0	1	451.501	0.432	3	0		JCAFMN
COc1ccc(CN2C[C@H](n3cnc4c3ncnc4N3CCN(C)CC3)O[C@H](CO)C2)cc1	ZINC000061906310	563210465	/nfs/dbraw/zinc/21/04/65/563210465.db2.gz	BDOXSBGYTKBLQY-VQTJNVASSA-N	0	1	453.547	0.979	3	0		JCAFMN