smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1cc(Br)ccc1[O-]	ZINC000045822092	524073759	/nfs/dbraw/zinc/07/37/59/524073759.db2.gz	RZLZFRGDODQILZ-QGZVFWFLSA-N	-1	3	404.264	2.492	50	10		HECAHM
COc1cc(OC)c(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)cc1Cl	ZINC000013654313	558558693	/nfs/dbraw/zinc/55/86/93/558558693.db2.gz	ZNNXWBTUWVXUAA-SERMCNLOSA-N	-1	3	413.883	2.058	50	10		HECAHM
COc1ccc(N(CC(=O)[O-])CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1	ZINC000034926492	558787839	/nfs/dbraw/zinc/78/78/39/558787839.db2.gz	NTUSNIXSZKBLPI-UHFFFAOYSA-N	-1	3	411.502	2.367	50	10		HECAHM
COc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1[O-]	ZINC000004657717	558872176	/nfs/dbraw/zinc/87/21/76/558872176.db2.gz	JWKBLHQWACRJPB-ZEKCGQBESA-N	-1	3	409.427	2.472	50	10		HECAHM
COc1ccccc1CC[N-]S(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(N(C)C)cc1	ZINC000248048045	559260647	/nfs/dbraw/zinc/26/06/47/559260647.db2.gz	MUTKJWXDGDEPTR-SFTDATJTSA-N	-1	3	419.547	2.210	50	10		HECAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCN(C)CC2)cc1	ZINC000022589490	568771184	/nfs/dbraw/zinc/77/11/84/568771184.db2.gz	KGNMKWBFZKWHFH-HXUWFJFHSA-N	-1	3	420.554	2.159	50	10		HECAHM
COc1ccc2[nH]c([C@H](C)NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])nc2c1	ZINC000170598447	569242560	/nfs/dbraw/zinc/24/25/60/569242560.db2.gz	NVUKRLRQDVDJGU-JTQLQIEISA-N	-1	3	404.448	2.140	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3[O-])[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O	ZINC000245234390	571219013	/nfs/dbraw/zinc/21/90/13/571219013.db2.gz	APXRCPCJZBJNDW-RQXXJAGISA-N	-1	3	418.490	2.316	50	10		HECAHM
O=C(COc1ccccc1)[N-]N1C(=O)/C(=C/c2ccc([N+](=O)[O-])o2)SC1=S	ZINC000028628988	568798782	/nfs/dbraw/zinc/79/87/82/568798782.db2.gz	FZAQQWPOGXVVMQ-WQLSENKSSA-N	-1	3	405.413	2.499	50	10		HECAHM
O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc([O-])c(O)c2o1	ZINC000019370031	569124409	/nfs/dbraw/zinc/12/44/09/569124409.db2.gz	JTLVZXSRKQAEIN-UHFFFAOYSA-N	-1	3	410.426	2.251	50	10	biogenic	HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000013144114	558522698	/nfs/dbraw/zinc/52/26/98/558522698.db2.gz	QVVUVUFAZOMDEA-LVBDUCALSA-N	-1	3	408.454	2.461	50	10		HECAHM
O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21	ZINC000010912846	558561937	/nfs/dbraw/zinc/56/19/37/558561937.db2.gz	BNESRQRJIMUXMW-QFIPXVFZSA-N	-1	3	401.422	2.301	50	10		HECAHM
COc1ccc(N2CCN(CCCn3c(=O)c4cccnc4[n-]c3=S)CC2)cc1	ZINC000020618235	568638233	/nfs/dbraw/zinc/63/82/33/568638233.db2.gz	MTLRKPKUSXGNGX-UHFFFAOYSA-N	-1	3	411.531	2.301	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000169300039	569065909	/nfs/dbraw/zinc/06/59/09/569065909.db2.gz	QRYRWGOVFXJNOH-ZQAYVECASA-N	-1	3	424.453	2.080	50	10		HECAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000103003761	560836426	/nfs/dbraw/zinc/83/64/26/560836426.db2.gz	CXSBRJVTNIVWIT-MFCZKXCZSA-N	-1	3	400.818	2.339	50	10		HECAHM
COc1ccc(/C=C2\SC(=S)N(CC(=O)[N-]C3=NCCS3)C2=O)cc1OC	ZINC000008819406	571121292	/nfs/dbraw/zinc/12/12/92/571121292.db2.gz	UTSUCWGDEUOVLT-JYRVWZFOSA-N	-1	3	423.541	2.124	50	10		HECAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1c[nH]cn1	ZINC000100190985	559131729	/nfs/dbraw/zinc/13/17/29/559131729.db2.gz	CHQYABRKEOPDKI-PDGQHHTCSA-N	-1	3	424.486	2.391	50	10		HECAHM
COc1cc(OC)c(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)cc1Cl	ZINC000102480595	560811733	/nfs/dbraw/zinc/81/17/33/560811733.db2.gz	ZNNXWBTUWVXUAA-LCFDYFRESA-N	-1	3	413.883	2.058	50	10		HECAHM
CCN1c2ccccc2/C(=C2/SC(=S)N([N-]C(=O)c3ccncc3)C2=O)C1=O	ZINC000001090174	568769292	/nfs/dbraw/zinc/76/92/92/568769292.db2.gz	GKAXTSKOZPGFCZ-PFONDFGASA-N	-1	3	410.480	2.365	50	10		HECAHM
COc1ccc2[nH]c([C@@H](C)NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])nc2c1	ZINC000170598448	569242581	/nfs/dbraw/zinc/24/25/81/569242581.db2.gz	NVUKRLRQDVDJGU-SNVBAGLBSA-N	-1	3	404.448	2.140	50	10		HECAHM
COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccn(C)c4)CC3)c2c1	ZINC000032935398	525648413	/nfs/dbraw/zinc/64/84/13/525648413.db2.gz	PHNRAKTUWMPBDJ-UHFFFAOYSA-N	-1	3	415.515	2.399	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cccc(OC)c1[O-])[NH2+][C@@]2(CC(C)C)C(=O)[O-]	ZINC000019848806	558295152	/nfs/dbraw/zinc/29/51/52/558295152.db2.gz	WJCIXUMIZZRTKY-ACTFIFLWSA-N	-1	3	418.490	2.316	50	10		HECAHM
O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1	ZINC000025286236	558636843	/nfs/dbraw/zinc/63/68/43/558636843.db2.gz	COXUMQOUEHNIFM-UHFFFAOYSA-N	-1	3	410.879	2.281	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000245235648	569055247	/nfs/dbraw/zinc/05/52/47/569055247.db2.gz	MOQAUDDKBXNPOO-FSTVOOFJSA-N	-1	3	410.426	2.084	50	10		HECAHM
COc1ccc(CC(=O)c2ccc([O-])c(CN3CCN(C)CC3)c2O)cc1OC	ZINC000022854461	569066358	/nfs/dbraw/zinc/06/63/58/569066358.db2.gz	XPGHZGAQTYULHK-UHFFFAOYSA-N	-1	3	400.475	2.288	50	10		HECAHM
C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3c([O-])ccc4ccccc43)CC2)C[C@@H](C)O1	ZINC000037175921	569239516	/nfs/dbraw/zinc/23/95/16/569239516.db2.gz	UMZAVEKJYLYGQI-IAGOWNOFSA-N	-1	3	419.547	2.017	50	10		HECAHM
CCCCOC(=O)c1ccc(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)cc1	ZINC000009423030	571257464	/nfs/dbraw/zinc/25/74/64/571257464.db2.gz	BZKMUWLVGBEPSG-YPOUMIDOSA-N	-1	3	419.503	2.345	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000013139849	558521724	/nfs/dbraw/zinc/52/17/24/558521724.db2.gz	QRYRWGOVFXJNOH-LVBDUCALSA-N	-1	3	424.453	2.080	50	10		HECAHM
CCN(Cc1cc(Br)ccc1[O-])C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O	ZINC000072304700	558757396	/nfs/dbraw/zinc/75/73/96/558757396.db2.gz	GGLZIFNZWCJXFD-SFHVURJKSA-N	-1	3	424.295	2.224	50	10		HECAHM
COCCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC	ZINC000004736919	559036613	/nfs/dbraw/zinc/03/66/13/559036613.db2.gz	FFAUIDNNTABSPL-ATVHPVEESA-N	-1	3	402.476	2.462	50	10		HECAHM
COc1ccc(N2CCN(C(=O)CSc3nc4cc(C)[nH]c4c(=O)[n-]3)CC2)cc1	ZINC000057521081	568849967	/nfs/dbraw/zinc/84/99/67/568849967.db2.gz	KAQZZUGHWBVSQN-UHFFFAOYSA-N	-1	3	413.503	2.009	50	10		HECAHM
CCOc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1[O-]	ZINC000245296173	569055568	/nfs/dbraw/zinc/05/55/68/569055568.db2.gz	KZXJWBQRSPEOQL-MHORFTMASA-N	-1	3	410.426	2.003	50	10		HECAHM
COc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(C)=O)c1O	ZINC000009260448	571243723	/nfs/dbraw/zinc/24/37/23/571243723.db2.gz	MGMDTIYWSZRKCQ-KRWDZBQOSA-N	-1	3	403.460	2.470	50	10		HECAHM
COc1cc(OC)c(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)cc1Cl	ZINC000102480589	560811757	/nfs/dbraw/zinc/81/17/57/560811757.db2.gz	ZNNXWBTUWVXUAA-HQQGHWSLSA-N	-1	3	413.883	2.058	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(OC)cc1[O-])[NH2+][C@@]2(CC(C)C)C(=O)[O-]	ZINC000019848804	569431059	/nfs/dbraw/zinc/43/10/59/569431059.db2.gz	APXRCPCJZBJNDW-VDNWNZSNSA-N	-1	3	418.490	2.316	50	10		HECAHM
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)[N-]C1=NCCS1	ZINC000001767873	557285706	/nfs/dbraw/zinc/28/57/06/557285706.db2.gz	NSEIKEDIIWTOAI-JYRVWZFOSA-N	-1	3	421.525	2.226	50	10		HECAHM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccccc3F)N3CCOCC3)ccc21	ZINC000022735634	557808177	/nfs/dbraw/zinc/80/81/77/557808177.db2.gz	AMJLWXJVHPRNSI-HXUWFJFHSA-N	-1	3	419.522	2.170	50	10		HECAHM
COc1ccccc1NC(=S)NN=c1nc(N2CCCC2)nc(N2CCCC2)[n-]1	ZINC000004331128	558262840	/nfs/dbraw/zinc/26/28/40/558262840.db2.gz	ISRATRXLVFXWBM-UHFFFAOYSA-N	-1	3	414.539	2.394	50	10		HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000013133420	558520568	/nfs/dbraw/zinc/52/05/68/558520568.db2.gz	YNBOUNHVJFIIOE-JFNLIGNMSA-N	-1	3	424.453	2.474	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(OC)cc1[O-])[NH2+][C@]2(CC(C)C)C(=O)[O-]	ZINC000230010592	568801756	/nfs/dbraw/zinc/80/17/56/568801756.db2.gz	APXRCPCJZBJNDW-ORGXJRBJSA-N	-1	3	418.490	2.316	50	10		HECAHM
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C)c2)c1	ZINC000012525814	568842890	/nfs/dbraw/zinc/84/28/90/568842890.db2.gz	XLVJOVQASIWDIY-UHFFFAOYSA-N	-1	3	412.489	2.262	50	10		HECAHM
CCOc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1[O-]	ZINC000020131130	558337295	/nfs/dbraw/zinc/33/72/95/558337295.db2.gz	KZXJWBQRSPEOQL-XSLAGTTESA-N	-1	3	410.426	2.003	50	10		HECAHM
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc4c(cc3[O-])OCO4)CC2)c1	ZINC000025315336	558637556	/nfs/dbraw/zinc/63/75/56/558637556.db2.gz	CCRWGAPKIKCEDQ-UHFFFAOYSA-N	-1	3	404.488	2.244	50	10		HECAHM
COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)c1n[nH]c(=O)c2ccccc21	ZINC000095465459	568623422	/nfs/dbraw/zinc/62/34/22/568623422.db2.gz	YYQWNACUWWTELY-UHFFFAOYSA-N	-1	3	401.806	2.098	50	10		HECAHM
O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(O)c([O-])cc2o1	ZINC000019370022	569124528	/nfs/dbraw/zinc/12/45/28/569124528.db2.gz	WAABALYPLUVPJC-UHFFFAOYSA-N	-1	3	410.426	2.251	50	10		HECAHM
CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cc(Br)ccc1[O-]	ZINC000045822091	524073673	/nfs/dbraw/zinc/07/36/73/524073673.db2.gz	RZLZFRGDODQILZ-KRWDZBQOSA-N	-1	3	404.264	2.492	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3[O-])[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]2C1=O	ZINC000245257071	569055611	/nfs/dbraw/zinc/05/56/11/569055611.db2.gz	WJCIXUMIZZRTKY-GEYWLOKFSA-N	-1	3	418.490	2.316	50	10		HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000169298255	569065715	/nfs/dbraw/zinc/06/57/15/569065715.db2.gz	YNBOUNHVJFIIOE-NWFVXXGESA-N	-1	3	424.453	2.474	50	10		HECAHM
O=S(=O)([N-]c1ccc2c(c1)OCO2)c1ccc(N2CCCCS2(=O)=O)cc1	ZINC000005135969	132302159	/nfs/dbraw/zinc/30/21/59/132302159.db2.gz	JJEVAGCPQGJMNN-UHFFFAOYSA-N	-1	3	410.473	2.146	50	10		HECAHM
O=C(Cn1ccc(=O)[nH]c1=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21	ZINC000010912848	558561992	/nfs/dbraw/zinc/56/19/92/558561992.db2.gz	BNESRQRJIMUXMW-JOCHJYFZSA-N	-1	3	401.422	2.301	50	10		HECAHM
COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1	ZINC000009571126	571268901	/nfs/dbraw/zinc/26/89/01/571268901.db2.gz	QWPWKLWKBJLWCK-UHFFFAOYSA-N	-1	3	413.381	2.168	50	10		HECAHM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1CCN(Cc2ccccc2)CC1	ZINC000020623315	558394425	/nfs/dbraw/zinc/39/44/25/558394425.db2.gz	APJBMVSDJFQFSO-UHFFFAOYSA-N	-1	3	408.454	2.400	50	10		HECAHM
COc1ccc(N2CCN(C(=O)CCC[N-]S(=O)(=O)c3cccs3)CC2)cc1	ZINC000004734467	559033850	/nfs/dbraw/zinc/03/38/50/559033850.db2.gz	KKTLIBFLXJNKEI-UHFFFAOYSA-N	-1	3	423.560	2.164	50	10		HECAHM
N=C1Nc2nc3cc4c(cc3n2[C@H](c2cc(O)c([O-])c(Cl)c2)N1)OCCCO4	ZINC000012506245	568839251	/nfs/dbraw/zinc/83/92/51/568839251.db2.gz	KGKIWMBOHOKQJW-MRXNPFEDSA-N	-1	3	401.810	2.359	50	10		HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000248203869	569057670	/nfs/dbraw/zinc/05/76/70/569057670.db2.gz	YNBOUNHVJFIIOE-OVCNXMPXSA-N	-1	3	424.453	2.474	50	10		HECAHM
COc1ccc(C2=NN(C(C)=O)[C@H](c3cccc(NS(C)(=O)=O)c3)C2)c([O-])c1	ZINC000252510899	569291643	/nfs/dbraw/zinc/29/16/43/569291643.db2.gz	ZRAQXAMIRASIKS-SFHVURJKSA-N	-1	3	403.460	2.470	50	10		HECAHM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3cccs3)N3CCN(C)CC3)ccc21	ZINC000022735776	557808257	/nfs/dbraw/zinc/80/82/57/557808257.db2.gz	AHBQBYKYGSGHCB-IBGZPJMESA-N	-1	3	420.604	2.007	50	10		HECAHM
N=C1Nc2nc3cc4c(cc3n2[C@@H](c2cc(O)c([O-])c(Cl)c2)N1)OCCCO4	ZINC000012506243	568839211	/nfs/dbraw/zinc/83/92/11/568839211.db2.gz	KGKIWMBOHOKQJW-INIZCTEOSA-N	-1	3	401.810	2.359	50	10		HECAHM
C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3c([O-])ccc4ccccc43)CC2)C[C@H](C)O1	ZINC000037175915	569239519	/nfs/dbraw/zinc/23/95/19/569239519.db2.gz	UMZAVEKJYLYGQI-CALCHBBNSA-N	-1	3	419.547	2.017	50	10		HECAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCN(C)CC2)cc1	ZINC000022589484	568771289	/nfs/dbraw/zinc/77/12/89/568771289.db2.gz	KGNMKWBFZKWHFH-FQEVSTJZSA-N	-1	3	420.554	2.159	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000245235649	569055261	/nfs/dbraw/zinc/05/52/61/569055261.db2.gz	MOQAUDDKBXNPOO-SVQXRNPESA-N	-1	3	410.426	2.084	50	10		HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000248203867	569057719	/nfs/dbraw/zinc/05/77/19/569057719.db2.gz	YNBOUNHVJFIIOE-MIVHDCIWSA-N	-1	3	424.453	2.474	50	10		HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000169293983	569065631	/nfs/dbraw/zinc/06/56/31/569065631.db2.gz	QVVUVUFAZOMDEA-ZQAYVECASA-N	-1	3	408.454	2.461	50	10		HECAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cccs2)N2CCN(C)CC2)cc1	ZINC000022589496	568771138	/nfs/dbraw/zinc/77/11/38/568771138.db2.gz	XWHKEAMQBVAEMV-SFHVURJKSA-N	-1	3	408.593	2.081	50	10		HECAHM
CN(C)c1ccc(CNC(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)cc1	ZINC000012588985	568867619	/nfs/dbraw/zinc/86/76/19/568867619.db2.gz	WEXCFURIRNTZAY-UHFFFAOYSA-N	-1	3	410.518	2.425	50	10		HECAHM
CCOC(=O)Cc1csc(NC(=O)Nc2ccc([O-])c(CN3CCOCC3)c2)n1	ZINC000084793523	568959865	/nfs/dbraw/zinc/95/98/65/568959865.db2.gz	MONJNBGVSNHTHH-UHFFFAOYSA-N	-1	3	420.491	2.431	50	10		HECAHM
CCCCOC(=O)c1ccc(N=Cc2c(C)[n-]n([C@H]3CCS(=O)(=O)C3)c2=O)cc1	ZINC000009423031	571257423	/nfs/dbraw/zinc/25/74/23/571257423.db2.gz	BZKMUWLVGBEPSG-BOFQVRIASA-N	-1	3	419.503	2.345	50	10		HECAHM
COc1cc(OC)c(N=Cc2c(C)[n-]n([C@@H]3CCS(=O)(=O)C3)c2=O)cc1Cl	ZINC000013654311	558558686	/nfs/dbraw/zinc/55/86/86/558558686.db2.gz	ZNNXWBTUWVXUAA-OYGDSYQHSA-N	-1	3	413.883	2.058	50	10		HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000248197120	569057666	/nfs/dbraw/zinc/05/76/66/569057666.db2.gz	QVVUVUFAZOMDEA-KCESLBEFSA-N	-1	3	408.454	2.461	50	10		HECAHM
CCOc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)c1[O-]	ZINC000169704737	569141087	/nfs/dbraw/zinc/14/10/87/569141087.db2.gz	KZXJWBQRSPEOQL-BDXSIMOUSA-N	-1	3	410.426	2.003	50	10		HECAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCOCC2)cc1	ZINC000022665964	557715489	/nfs/dbraw/zinc/71/54/89/557715489.db2.gz	YNDLRFZDLSPAOB-LJQANCHMSA-N	-1	3	407.511	2.244	50	10		HECAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000103003758	560836363	/nfs/dbraw/zinc/83/63/63/560836363.db2.gz	CXSBRJVTNIVWIT-ASKKUZCQSA-N	-1	3	400.818	2.339	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000013138674	558521737	/nfs/dbraw/zinc/52/17/37/558521737.db2.gz	MOQAUDDKBXNPOO-FSBGXSNOSA-N	-1	3	410.426	2.084	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cccc(OC)c1[O-])[NH2+][C@]2(CC(C)C)C(=O)[O-]	ZINC000230010608	568801807	/nfs/dbraw/zinc/80/18/07/568801807.db2.gz	WJCIXUMIZZRTKY-DOWNOZBLSA-N	-1	3	418.490	2.316	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3[O-])[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O	ZINC000245257070	569055581	/nfs/dbraw/zinc/05/55/81/569055581.db2.gz	WJCIXUMIZZRTKY-DVSDUFGPSA-N	-1	3	418.490	2.316	50	10		HECAHM
CCOc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)c1[O-]	ZINC000245296176	569055588	/nfs/dbraw/zinc/05/55/88/569055588.db2.gz	KZXJWBQRSPEOQL-OWSLCNJRSA-N	-1	3	410.426	2.003	50	10		HECAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000103003764	560836442	/nfs/dbraw/zinc/83/64/42/560836442.db2.gz	CXSBRJVTNIVWIT-NLDJYOPPSA-N	-1	3	400.818	2.339	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245256538	569055517	/nfs/dbraw/zinc/05/55/17/569055517.db2.gz	QRYRWGOVFXJNOH-XWQURZDVSA-N	-1	3	424.453	2.080	50	10		HECAHM
COc1ccc(C2=NN(C(C)=O)[C@@H](c3cccc(NS(C)(=O)=O)c3)C2)c([O-])c1	ZINC000252510898	569291626	/nfs/dbraw/zinc/29/16/26/569291626.db2.gz	ZRAQXAMIRASIKS-GOSISDBHSA-N	-1	3	403.460	2.470	50	10		HECAHM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccccc3F)N3CCOCC3)ccc21	ZINC000022735638	557808187	/nfs/dbraw/zinc/80/81/87/557808187.db2.gz	AMJLWXJVHPRNSI-FQEVSTJZSA-N	-1	3	419.522	2.170	50	10		HECAHM
COc1ccccc1CC[N-]S(=O)(=O)[C@H]1CON(C)[C@@H]1c1ccc(N(C)C)cc1	ZINC000106610728	560892746	/nfs/dbraw/zinc/89/27/46/560892746.db2.gz	MUTKJWXDGDEPTR-LEWJYISDSA-N	-1	3	419.547	2.210	50	10		HECAHM
CCCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3[O-])[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]2C1=O	ZINC000245234392	571219081	/nfs/dbraw/zinc/21/90/81/571219081.db2.gz	APXRCPCJZBJNDW-SUWCGCSTSA-N	-1	3	418.490	2.316	50	10		HECAHM
COc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(C)=O)c1O	ZINC000009260449	571243717	/nfs/dbraw/zinc/24/37/17/571243717.db2.gz	MGMDTIYWSZRKCQ-QGZVFWFLSA-N	-1	3	403.460	2.470	50	10		HECAHM
COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@H]1c1ccc(N(C)C)cc1	ZINC000034738703	557448776	/nfs/dbraw/zinc/44/87/76/557448776.db2.gz	MUTKJWXDGDEPTR-RTWAWAEBSA-N	-1	3	419.547	2.210	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245256537	569055539	/nfs/dbraw/zinc/05/55/39/569055539.db2.gz	QRYRWGOVFXJNOH-KCESLBEFSA-N	-1	3	424.453	2.080	50	10		HECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000248197124	569057699	/nfs/dbraw/zinc/05/76/99/569057699.db2.gz	QVVUVUFAZOMDEA-XWQURZDVSA-N	-1	3	408.454	2.461	50	10		HECAHM
C[C@H]1CN(S(=O)(=O)N2CCN(Cc3c([O-])ccc4ccccc43)CC2)C[C@H](C)O1	ZINC000037175918	569239511	/nfs/dbraw/zinc/23/95/11/569239511.db2.gz	UMZAVEKJYLYGQI-IRXDYDNUSA-N	-1	3	419.547	2.017	50	10		HECAHM
CCN1c2ccccc2/C(=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)C1=O	ZINC000001090170	568769281	/nfs/dbraw/zinc/76/92/81/568769281.db2.gz	QSMXGYMYWDEQAI-PFONDFGASA-N	-1	3	410.480	2.365	50	10		HECAHM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3cccs3)N3CCN(C)CC3)ccc21	ZINC000022735779	557808394	/nfs/dbraw/zinc/80/83/94/557808394.db2.gz	AHBQBYKYGSGHCB-LJQANCHMSA-N	-1	3	420.604	2.007	50	10		HECAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cccs2)N2CCN(C)CC2)cc1	ZINC000022589503	568771318	/nfs/dbraw/zinc/77/13/18/568771318.db2.gz	XWHKEAMQBVAEMV-GOSISDBHSA-N	-1	3	408.593	2.081	50	10		HECAHM
O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1	ZINC000002262324	569325334	/nfs/dbraw/zinc/32/53/34/569325334.db2.gz	LOQSDXNFYFUPMV-RCCKNPSSSA-N	-1	3	418.497	2.403	50	10		HECAHM
COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1ccc(N(C)C)cc1	ZINC000034738702	557448790	/nfs/dbraw/zinc/44/87/90/557448790.db2.gz	MUTKJWXDGDEPTR-NHCUHLMSSA-N	-1	3	419.547	2.210	50	10		HECAHM
CCN(Cc1cc(Br)ccc1[O-])C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O	ZINC000072304699	558757382	/nfs/dbraw/zinc/75/73/82/558757382.db2.gz	GGLZIFNZWCJXFD-GOSISDBHSA-N	-1	3	424.295	2.224	50	10		HECAHM
CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl	ZINC000012885600	569019371	/nfs/dbraw/zinc/01/93/71/569019371.db2.gz	TVFDVNZYZJHHMW-UHFFFAOYSA-N	-1	3	418.880	2.284	50	10		HECAHM
COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(I)c1[O-]	ZINC000008663700	571099616	/nfs/dbraw/zinc/09/96/16/571099616.db2.gz	CMQREXITLAMMOC-BJMVGYQFSA-N	-1	3	418.212	2.112	50	10		HECAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCOCC2)cc1	ZINC000022665969	557715556	/nfs/dbraw/zinc/71/55/56/557715556.db2.gz	YNDLRFZDLSPAOB-IBGZPJMESA-N	-1	3	407.511	2.244	50	10		HECAHM
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000010961818	132346935	/nfs/dbraw/zinc/34/69/35/132346935.db2.gz	NZWORQXMHPHHEW-UHFFFAOYSA-N	-1	3	406.486	2.339	50	10		HECAHM
O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1	ZINC000025664896	558646926	/nfs/dbraw/zinc/64/69/26/558646926.db2.gz	HGBAQBPTNPFVGK-UHFFFAOYSA-N	-1	3	416.499	2.116	50	10		HECAHM
CCOC(=O)c1c[n-]nc1S(=O)(=O)N(C)Cc1ccc(N2CCCCC2)cc1	ZINC000032895734	521567705	/nfs/dbraw/zinc/56/77/05/521567705.db2.gz	UAOHQNHJPAPNBE-UHFFFAOYSA-N	-1	3	406.508	2.397	50	10		HECAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000015276743	558730064	/nfs/dbraw/zinc/73/00/64/558730064.db2.gz	CXSBRJVTNIVWIT-ROYATCLZSA-N	-1	3	400.818	2.339	50	10		HECAHM
COc1cc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc(Br)c1[O-]	ZINC000023249358	558545947	/nfs/dbraw/zinc/54/59/47/558545947.db2.gz	IUBITIPGGOEYSA-LCYFTJDESA-N	-1	3	412.309	2.381	50	10		HECAHM
COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCN(c4ccccn4)CC3)c2oc1=O	ZINC000095475891	568629917	/nfs/dbraw/zinc/62/99/17/568629917.db2.gz	ONWFBUDGDYFYJX-UHFFFAOYSA-N	-1	3	423.469	2.240	50	10		HECAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1	ZINC000012942235	569028707	/nfs/dbraw/zinc/02/87/07/569028707.db2.gz	AZFWEWNREJKJFG-UHFFFAOYSA-N	-1	3	417.896	2.471	50	10		HECAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2cccc(OC)c2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000169307598	569066522	/nfs/dbraw/zinc/06/65/22/569066522.db2.gz	MOQAUDDKBXNPOO-WBYLCXCBSA-N	-1	3	410.426	2.084	50	10		HECAHM