smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000001507679	557270693	/nfs/dbraw/zinc/27/06/93/557270693.db2.gz	BQDSOBROADHSRZ-CPJSGKAGSA-N	-1	0	413.434	-0.275	50	0		HBAARM
CNS(=O)(=O)c1cc([O-])c2c(c1)cc(S(=O)(=O)NC)cc2S(=O)(=O)NC	ZINC000002058079	568844045	/nfs/dbraw/zinc/84/40/45/568844045.db2.gz	RGJZPSDICVDSMA-UHFFFAOYSA-N	-1	0	423.494	-0.730	50	0		HBAARM
Cc1c2ccc(O)cc2oc(=O)c1CCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000002110828	569283987	/nfs/dbraw/zinc/28/39/87/569283987.db2.gz	QAAKQZNJWDLTCT-UHFFFAOYSA-N	-1	0	419.390	-0.827	50	0	biogenic	HBAARM
Cn1c([O-])c([C@@H]2c3ccc(O)cc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	ZINC000002124244	569285844	/nfs/dbraw/zinc/28/58/44/569285844.db2.gz	VHUCLRCNVDJOTL-NSHDSACASA-N	-1	0	414.374	-0.306	50	0	biogenic	HBAARM
Cn1c([O-])c([C@H]2c3ccc(O)cc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	ZINC000002124246	569285887	/nfs/dbraw/zinc/28/58/87/569285887.db2.gz	VHUCLRCNVDJOTL-LLVKDONJSA-N	-1	0	414.374	-0.306	50	0	biogenic	HBAARM
Nn1c(=O)c(CCC(=O)[O-])nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	ZINC000002305869	557335858	/nfs/dbraw/zinc/33/58/58/557335858.db2.gz	DADKPDSIRVHAMF-UHFFFAOYSA-N	-1	0	407.408	-0.129	50	0		HBAARM
CCOC(=O)c1cnn(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000002564894	557356845	/nfs/dbraw/zinc/35/68/45/557356845.db2.gz	BGNQYGRXEXDAIQ-UHFFFAOYSA-N	-1	0	414.400	-0.086	50	0	in-vitro	HBAARM
CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[n-]c1=O	ZINC000003659170	132267967	/nfs/dbraw/zinc/26/79/67/132267967.db2.gz	ULMXSPJZIXQBBU-UHFFFAOYSA-N	-1	0	421.454	-0.275	50	0		HBAARM
CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000003985257	568931250	/nfs/dbraw/zinc/93/12/50/568931250.db2.gz	AEMXOSDDYZTSCV-FZMZJTMJSA-N	-1	0	404.423	-0.190	50	0	biogenic	HBAARM
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000003995352	557504252	/nfs/dbraw/zinc/50/42/52/557504252.db2.gz	DVKQVRZMKBDMDH-UUOKFMHZSA-N	-1	0	408.105	-0.055	50	0	in-vitro	HBAARM
C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)[O-]	ZINC000004085405	568940200	/nfs/dbraw/zinc/94/02/00/568940200.db2.gz	ATJCLTITNBGZNB-NWDGAFQWSA-N	-1	0	405.407	-0.094	50	0	biogenic	HBAARM
C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)[O-]	ZINC000004085407	568940154	/nfs/dbraw/zinc/94/01/54/568940154.db2.gz	ATJCLTITNBGZNB-RYUDHWBXSA-N	-1	0	405.407	-0.094	50	0	biogenic	HBAARM
O=C([O-])CNC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	ZINC000004552283	557566363	/nfs/dbraw/zinc/56/63/63/557566363.db2.gz	OMESMPHRMKTBON-AWEZNQCLSA-N	-1	0	403.395	-0.436	50	0		HBAARM
O=C([O-])CNC(=O)CNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	ZINC000004552284	557566338	/nfs/dbraw/zinc/56/63/38/557566338.db2.gz	OMESMPHRMKTBON-CQSZACIVSA-N	-1	0	403.395	-0.436	50	0		HBAARM
CCCC(=O)O[C@@H]1[C@@H]2O[P@@](=O)([O-])OC[C@H]2O[C@@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000004556926	557567824	/nfs/dbraw/zinc/56/78/24/557567824.db2.gz	WDVIGZGWJSZZDQ-HPWZHBRHSA-N	-1	0	415.299	-0.173	50	0		HBAARM
Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000004654944	557576271	/nfs/dbraw/zinc/57/62/71/557576271.db2.gz	YUFCOOWNNHGGOD-UMMCILCDSA-N	-1	0	424.104	-0.762	50	0	in-vitro	HBAARM
CC(=O)NC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)N=C1[O-]	ZINC000008575038	557795414	/nfs/dbraw/zinc/79/54/14/557795414.db2.gz	UWMXAVZNSVNMHZ-UHFFFAOYSA-N	-1	0	413.437	-0.188	50	0		HBAARM
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000008647915	557798255	/nfs/dbraw/zinc/79/82/55/557798255.db2.gz	KBVULDQKXUWUNV-YJNKXOJESA-N	-1	0	406.340	-0.639	50	0		HBAARM
O=S(=O)([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000008660421	557799031	/nfs/dbraw/zinc/79/90/31/557799031.db2.gz	ZUEJJBKBTNSMGJ-XNIJJKJLSA-N	-1	0	423.407	-0.572	50	0		HBAARM
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1	ZINC000008918145	571154436	/nfs/dbraw/zinc/15/44/36/571154436.db2.gz	UHBNXRWXLCGWSC-NSHDSACASA-N	-1	0	414.459	-0.545	50	0	biogenic	HBAARM
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1	ZINC000008918273	571154359	/nfs/dbraw/zinc/15/43/59/571154359.db2.gz	ZFUCKRCASZBBCY-JQWIXIFHSA-N	-1	0	414.459	-0.417	50	0	biogenic	HBAARM
Cc1ccccc1OC[C@H](O)Cn1c(NCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000009015213	571211346	/nfs/dbraw/zinc/21/13/46/571211346.db2.gz	CHFURNLXGWRBRT-LLVKDONJSA-N	-1	0	403.395	-0.332	50	0		HBAARM
Cc1ccccc1OC[C@@H](O)Cn1c(NCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000009015214	571211367	/nfs/dbraw/zinc/21/13/67/571211367.db2.gz	CHFURNLXGWRBRT-NSHDSACASA-N	-1	0	403.395	-0.332	50	0		HBAARM
COC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000009033321	571212706	/nfs/dbraw/zinc/21/27/06/571212706.db2.gz	UBRHYUKQNCYFNL-UXXRCYHCSA-N	-1	0	421.424	-0.410	50	0	biogenic	HBAARM
Cc1cccc(OC[C@H](O)Cn2c(NCC(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000009089530	571220359	/nfs/dbraw/zinc/22/03/59/571220359.db2.gz	SNYKZLNDTOPHNP-LLVKDONJSA-N	-1	0	403.395	-0.332	50	0		HBAARM
Cc1cccc(OC[C@@H](O)Cn2c(NCC(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000009089531	571220418	/nfs/dbraw/zinc/22/04/18/571220418.db2.gz	SNYKZLNDTOPHNP-NSHDSACASA-N	-1	0	403.395	-0.332	50	0		HBAARM
Cc1ccc(OC[C@H](O)Cn2c(NCC(=O)[O-])nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009290850	571245582	/nfs/dbraw/zinc/24/55/82/571245582.db2.gz	QONVLBPOVIGRQX-GFCCVEGCSA-N	-1	0	417.422	-0.321	50	0		HBAARM
Cc1ccc(OC[C@@H](O)Cn2c(NCC(=O)[O-])nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009290851	571245670	/nfs/dbraw/zinc/24/56/70/571245670.db2.gz	QONVLBPOVIGRQX-LBPRGKRZSA-N	-1	0	417.422	-0.321	50	0		HBAARM
Cc1ccccc1OC[C@H](O)Cn1c(NCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000009292703	571245764	/nfs/dbraw/zinc/24/57/64/571245764.db2.gz	HBWHIFIMRRZGHU-GFCCVEGCSA-N	-1	0	417.422	-0.321	50	0		HBAARM
Cc1ccccc1OC[C@@H](O)Cn1c(NCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000009292704	571245718	/nfs/dbraw/zinc/24/57/18/571245718.db2.gz	HBWHIFIMRRZGHU-LBPRGKRZSA-N	-1	0	417.422	-0.321	50	0		HBAARM
Cc1cccc(OC[C@H](O)Cn2c(NCC(=O)[O-])nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000009292716	571245684	/nfs/dbraw/zinc/24/56/84/571245684.db2.gz	WRCLWBDRDWHQEV-GFCCVEGCSA-N	-1	0	417.422	-0.321	50	0		HBAARM
Cc1cccc(OC[C@@H](O)Cn2c(NCC(=O)[O-])nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000009292717	571245789	/nfs/dbraw/zinc/24/57/89/571245789.db2.gz	WRCLWBDRDWHQEV-LBPRGKRZSA-N	-1	0	417.422	-0.321	50	0		HBAARM
NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000009329691	571248594	/nfs/dbraw/zinc/24/85/94/571248594.db2.gz	ZZAPZXRMBSSRCE-CVEARBPZSA-N	-1	0	424.413	-0.082	50	0	biogenic	HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C)cc3C)[C@H]2SC1	ZINC000009431587	571258389	/nfs/dbraw/zinc/25/83/89/571258389.db2.gz	VMMRPZCPXPBATR-XJKSGUPXSA-N	-1	0	408.436	-0.198	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C)cc3C)[C@H]2SC1	ZINC000009431589	571258372	/nfs/dbraw/zinc/25/83/72/571258372.db2.gz	VMMRPZCPXPBATR-CZUORRHYSA-N	-1	0	408.436	-0.198	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1	ZINC000009431591	571258346	/nfs/dbraw/zinc/25/83/46/571258346.db2.gz	VMMRPZCPXPBATR-BBRMVZONSA-N	-1	0	408.436	-0.198	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C)cc3C)[C@@H]2SC1	ZINC000009431593	571258332	/nfs/dbraw/zinc/25/83/32/571258332.db2.gz	VMMRPZCPXPBATR-CJNGLKHVSA-N	-1	0	408.436	-0.198	50	0		HBAARM
COc1cccc2c1Oc1[nH]c(=O)n(C)c(=O)c1[C@@H]2c1c(=O)[nH]c(=O)n(C)c1[O-]	ZINC000009448998	571259861	/nfs/dbraw/zinc/25/98/61/571259861.db2.gz	FJRVDXALBFTIRJ-VIFPVBQESA-N	-1	0	400.347	-0.539	50	0		HBAARM
Cn1c2nc(NCCC(=O)[O-])n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000010272102	571298866	/nfs/dbraw/zinc/29/88/66/571298866.db2.gz	RWXQRAJCOVESDK-NSHDSACASA-N	-1	0	403.395	-0.250	50	0		HBAARM
Cn1c2nc(NCCC(=O)[O-])n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000010272103	571298900	/nfs/dbraw/zinc/29/89/00/571298900.db2.gz	RWXQRAJCOVESDK-LLVKDONJSA-N	-1	0	403.395	-0.250	50	0		HBAARM
CCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-])ccc12	ZINC000011866886	559264428	/nfs/dbraw/zinc/26/44/28/559264428.db2.gz	IANKJBJUGPLOEB-UHFFFAOYSA-N	-1	0	419.390	-0.833	50	0		HBAARM
COC(=O)c1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)n2N)cc1	ZINC000012347558	568493955	/nfs/dbraw/zinc/49/39/55/568493955.db2.gz	DEOSFROOIHOIKD-UHFFFAOYSA-N	-1	0	407.408	-0.113	50	0		HBAARM
COC(=O)c1ccccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)n1N	ZINC000012347570	568493941	/nfs/dbraw/zinc/49/39/41/568493941.db2.gz	IGLSBBWRZWNFLJ-UHFFFAOYSA-N	-1	0	407.408	-0.113	50	0		HBAARM
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000012367766	558388731	/nfs/dbraw/zinc/38/87/31/558388731.db2.gz	KBVULDQKXUWUNV-XQLPTFJDSA-N	-1	0	406.340	-0.639	50	0		HBAARM
Nc1[nH]c(=O)[nH]c(=O)c1-c1c(-c2ccc3c(c2)OCCO3)nc2[nH]c(=O)[nH]c([O-])c1-2	ZINC000012375215	558391610	/nfs/dbraw/zinc/39/16/10/558391610.db2.gz	YCPJCTLIINFXQW-UHFFFAOYSA-N	-1	0	410.346	-0.392	50	0		HBAARM
Cn1c2nc(N3CCN(c4ccccc4F)CC3)n(CC(=O)[O-])c2c(=O)[nH]c1=O	ZINC000012443289	132360236	/nfs/dbraw/zinc/36/02/36/132360236.db2.gz	LWSRQCQRZYRINO-UHFFFAOYSA-N	-1	0	402.386	-0.026	50	0		HBAARM
Cn1c2nc(N3CCN(c4ccccc4F)CC3)n(CC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000012443311	132360259	/nfs/dbraw/zinc/36/02/59/132360259.db2.gz	FXYKQCAVIZADMS-UHFFFAOYSA-N	-1	0	416.413	-0.016	50	0		HBAARM
CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000012889911	535090870	/nfs/dbraw/zinc/09/08/70/535090870.db2.gz	FCPFBSUGGHHDIH-NHYWBVRUSA-N	-1	0	405.411	-0.376	50	0	biogenic	HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(Cl)cnn3C)[C@@H]2SC1	ZINC000013958146	558608261	/nfs/dbraw/zinc/60/82/61/558608261.db2.gz	HMWXGLJYOWGGTI-XPTSAGLGSA-N	-1	0	414.827	-0.011	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(Cl)cnn3C)[C@H]2SC1	ZINC000013958148	558608247	/nfs/dbraw/zinc/60/82/47/558608247.db2.gz	HMWXGLJYOWGGTI-LKFCYVNXSA-N	-1	0	414.827	-0.011	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c(Cl)cnn3C)[C@@H]2SC1	ZINC000013958150	558608181	/nfs/dbraw/zinc/60/81/81/558608181.db2.gz	HMWXGLJYOWGGTI-OTYXRUKQSA-N	-1	0	414.827	-0.011	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c(Cl)cnn3C)[C@H]2SC1	ZINC000013958152	558608164	/nfs/dbraw/zinc/60/81/64/558608164.db2.gz	HMWXGLJYOWGGTI-YMTOWFKASA-N	-1	0	414.827	-0.011	50	0		HBAARM
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)ccc12	ZINC000015020086	558703188	/nfs/dbraw/zinc/70/31/88/558703188.db2.gz	PAMBMLAUEGWIPT-DZQJYWQESA-N	-1	0	418.376	-0.893	50	0	in-vitro	HBAARM
O=S(=O)(c1ccc2c(c1)S(=O)(=O)[N-]C=N2)N1CCN(c2ncccn2)CC1	ZINC000015682375	568968747	/nfs/dbraw/zinc/96/87/47/568968747.db2.gz	MSOQXVMKFLIYAN-UHFFFAOYSA-N	-1	0	408.465	-0.061	50	0		HBAARM
COc1cccc2c1Oc1[nH]c(=O)n(C)c(=O)c1[C@H]2c1c(=O)[nH]c(=O)n(C)c1[O-]	ZINC000016956665	558810130	/nfs/dbraw/zinc/81/01/30/558810130.db2.gz	FJRVDXALBFTIRJ-SECBINFHSA-N	-1	0	400.347	-0.127	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3nn(C)cc3Cl)[C@@H]2SC1	ZINC000017090124	558818683	/nfs/dbraw/zinc/81/86/83/558818683.db2.gz	WYCFTMKDCJUVRN-HZMBPMFUSA-N	-1	0	414.827	-0.011	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3nn(C)cc3Cl)[C@H]2SC1	ZINC000017090125	558818660	/nfs/dbraw/zinc/81/86/60/558818660.db2.gz	WYCFTMKDCJUVRN-IINYFYTJSA-N	-1	0	414.827	-0.011	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3nn(C)cc3Cl)[C@@H]2SC1	ZINC000017090126	558818764	/nfs/dbraw/zinc/81/87/64/558818764.db2.gz	WYCFTMKDCJUVRN-YGRLFVJLSA-N	-1	0	414.827	-0.011	50	0		HBAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3nn(C)cc3Cl)[C@H]2SC1	ZINC000017090127	558818766	/nfs/dbraw/zinc/81/87/66/558818766.db2.gz	WYCFTMKDCJUVRN-QMTHXVAHSA-N	-1	0	414.827	-0.011	50	0		HBAARM
CCn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)cc3C(=O)[O-])CC2)c(C)n1	ZINC000020614936	558392124	/nfs/dbraw/zinc/39/21/24/558392124.db2.gz	ZTSZXXMKAJREFU-UHFFFAOYSA-N	-1	0	410.456	-0.210	50	0		HBAARM
CCCC(=O)O[C@@H]1[C@@H]2O[P@@](=O)([O-])OC[C@@H]2O[C@@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000025759222	558649006	/nfs/dbraw/zinc/64/90/06/558649006.db2.gz	WDVIGZGWJSZZDQ-SVKBUJEASA-N	-1	0	415.299	-0.173	50	0		HBAARM
NC(=O)[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)nnn2[O-])c1ccccc1	ZINC000026219529	558657295	/nfs/dbraw/zinc/65/72/95/558657295.db2.gz	PIHUDDFGJDBQDK-HNNXBMFYSA-N	-1	0	405.392	-0.283	50	0		HBAARM
NC(=O)[C@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)nnn2[O-])c1ccccc1	ZINC000026219530	558657286	/nfs/dbraw/zinc/65/72/86/558657286.db2.gz	PIHUDDFGJDBQDK-OAHLLOKOSA-N	-1	0	405.392	-0.283	50	0		HBAARM
CCCC(=O)O[C@H]1[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]2CO[P@@](=O)([O-])O[C@H]21	ZINC000028711394	558703969	/nfs/dbraw/zinc/70/39/69/558703969.db2.gz	WDVIGZGWJSZZDQ-ZRFIDHNTSA-N	-1	0	415.299	-0.173	50	0		HBAARM
O=C([O-])CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000032072215	527611860	/nfs/dbraw/zinc/61/18/60/527611860.db2.gz	ZEAHUPANASDWLQ-UHFFFAOYSA-N	-1	0	401.416	-0.360	50	0		HBAARM
COCCNC(=O)CN1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)[O-])CC1	ZINC000033253199	558921271	/nfs/dbraw/zinc/92/12/71/558921271.db2.gz	QHQHTDKZHWDHKS-UHFFFAOYSA-N	-1	0	414.484	-0.359	50	0		HBAARM
COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1	ZINC000033253293	558921199	/nfs/dbraw/zinc/92/11/99/558921199.db2.gz	ABUBBKKQOIAUNO-UHFFFAOYSA-N	-1	0	414.484	-0.359	50	0		HBAARM
COCCNC(=O)CN1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1	ZINC000033259937	558928763	/nfs/dbraw/zinc/92/87/63/558928763.db2.gz	DUUHLCVBDKCAFG-UHFFFAOYSA-N	-1	0	414.484	-0.359	50	0		HBAARM
Cn1c2c(nc(S(=O)(=O)CCC(=O)[O-])n2Cc2ccccc2)c(=O)n(C)c1=O	ZINC000033274153	559034545	/nfs/dbraw/zinc/03/45/45/559034545.db2.gz	XMSFTXXSTWENBG-UHFFFAOYSA-N	-1	0	406.420	-0.270	50	0		HBAARM
Cn1c2c(nc(S(=O)(=O)CCC(=O)[O-])n2Cc2ccc(F)cc2)c(=O)n(C)c1=O	ZINC000033274155	559034573	/nfs/dbraw/zinc/03/45/73/559034573.db2.gz	OIVZSXDANGDEIE-UHFFFAOYSA-N	-1	0	424.410	-0.131	50	0		HBAARM
Cn1c2c(nc(S(=O)(=O)CCC(=O)[O-])n2CCc2ccccc2)c(=O)n(C)c1=O	ZINC000033274169	559034564	/nfs/dbraw/zinc/03/45/64/559034564.db2.gz	IGWVOMZCVLQIMZ-UHFFFAOYSA-N	-1	0	420.447	-0.075	50	0		HBAARM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(-n2nnc(C(=O)[O-])c2N)cc1	ZINC000033435972	559192481	/nfs/dbraw/zinc/19/24/81/559192481.db2.gz	BYWXAHGJHOPMNG-UHFFFAOYSA-N	-1	0	407.368	-0.966	50	0		HBAARM
Cn1c2c(nc(S(=O)(=O)CC(=O)[O-])n2Cc2ccc(F)cc2)c(=O)n(C)c1=O	ZINC000040488438	527093369	/nfs/dbraw/zinc/09/33/69/527093369.db2.gz	DWTJJXGOBNPTGZ-UHFFFAOYSA-N	-1	0	410.383	-0.521	50	0		HBAARM
O=C([O-])CNC(=O)CNC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O	ZINC000061718295	559293034	/nfs/dbraw/zinc/29/30/34/559293034.db2.gz	KIFATLAFVOYOAQ-UHFFFAOYSA-N	-1	0	423.223	-0.010	50	0		HBAARM
COCC(=O)Nc1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-]	ZINC000064589876	569069110	/nfs/dbraw/zinc/06/91/10/569069110.db2.gz	YSWRRKJEDHNCEZ-UHFFFAOYSA-N	-1	0	420.466	-0.050	50	0		HBAARM
C[C@H]1SC[C@@H](C(=O)N[C@H](CC(=O)N2CCC[C@H]2C(=O)[O-])Cc2c[nH]cn2)NC1=O	ZINC000071773462	558911244	/nfs/dbraw/zinc/91/12/44/558911244.db2.gz	KKMIYNGUHHOSMX-XWUBHJNHSA-N	-1	0	423.495	-0.477	50	0		HBAARM
CCOc1ccc(S(=O)(=O)[N-]C(=O)CCc2nc3c([nH]2)n(C)c(=O)[nH]c3=O)cc1	ZINC000072310860	558778120	/nfs/dbraw/zinc/77/81/20/558778120.db2.gz	CVBDEDPMQQQJFD-UHFFFAOYSA-N	-1	0	421.435	-0.214	50	0		HBAARM
CC[C@@H](C)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000072314043	558841603	/nfs/dbraw/zinc/84/16/03/558841603.db2.gz	FBPXLZBJQOTYQQ-KCJUWKMLSA-N	-1	0	413.481	-0.410	50	0		HBAARM
CC[C@H](C)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000072314044	558841571	/nfs/dbraw/zinc/84/15/71/558841571.db2.gz	FBPXLZBJQOTYQQ-KWQFWETISA-N	-1	0	413.481	-0.410	50	0		HBAARM
CC[C@@H](C)NC(=O)[C@H]1CSCN1S(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000072314045	559165296	/nfs/dbraw/zinc/16/52/96/559165296.db2.gz	FBPXLZBJQOTYQQ-LDYMZIIASA-N	-1	0	413.481	-0.410	50	0		HBAARM
CC[C@H](C)NC(=O)[C@H]1CSCN1S(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000072314046	558841659	/nfs/dbraw/zinc/84/16/59/558841659.db2.gz	FBPXLZBJQOTYQQ-GZMMTYOYSA-N	-1	0	413.481	-0.410	50	0		HBAARM
COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(-n2nnn(CC(N)=O)c2=O)cc1	ZINC000077100200	571311233	/nfs/dbraw/zinc/31/12/33/571311233.db2.gz	BWWPBHJVKIZIMD-UHFFFAOYSA-N	-1	0	422.398	-0.137	50	0		HBAARM
CCCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)N1CCO[C@H](C(N)=O)C1	ZINC000095445405	568611853	/nfs/dbraw/zinc/61/18/53/568611853.db2.gz	WMXADLKVUGOZDS-ZDUSSCGKSA-N	-1	0	421.497	-0.278	50	0		HBAARM
CCCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)N1CCO[C@@H](C(N)=O)C1	ZINC000095445406	568611831	/nfs/dbraw/zinc/61/18/31/568611831.db2.gz	WMXADLKVUGOZDS-CYBMUJFWSA-N	-1	0	421.497	-0.278	50	0		HBAARM
Nc1[nH]c(N2CCOCC2)nc(=O)c1C1=C([O-])N(c2ccc3c(c2)OCO3)C(=O)C1	ZINC000096336847	568736724	/nfs/dbraw/zinc/73/67/24/568736724.db2.gz	FTIVEQMIHWUILT-NSHDSACASA-N	-1	0	413.390	-0.036	50	0		HBAARM
O=C1NCCCN1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000097166180	558998726	/nfs/dbraw/zinc/99/87/26/558998726.db2.gz	DVKOANJALZSBFV-UHFFFAOYSA-N	-1	0	404.470	-0.684	50	0		HBAARM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)n1nc(OC[C@H](C)O)n(C)c1=O	ZINC000098050685	559126219	/nfs/dbraw/zinc/12/62/19/559126219.db2.gz	DUXDBOLTMWLLPK-VIFPVBQESA-N	-1	0	414.396	-0.925	50	0		HBAARM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)n1nc(OC[C@@H](C)O)n(C)c1=O	ZINC000098050686	559126231	/nfs/dbraw/zinc/12/62/31/559126231.db2.gz	DUXDBOLTMWLLPK-SECBINFHSA-N	-1	0	414.396	-0.925	50	0		HBAARM
Nc1[nH]c(N2CCOCC2)nc(=O)c1C1=C([O-])N(c2ccc3c(c2)OCO3)C(=O)C1	ZINC000100257884	559190458	/nfs/dbraw/zinc/19/04/58/559190458.db2.gz	FTIVEQMIHWUILT-LLVKDONJSA-N	-1	0	413.390	-0.036	50	0		HBAARM
CN(C)S(=O)(=O)N1CCN(Cc2c([O-])occ(CN3CCOCC3)c2=O)CC1	ZINC000101374234	560793571	/nfs/dbraw/zinc/79/35/71/560793571.db2.gz	QJYQQBDDJAVPEC-UHFFFAOYSA-N	-1	0	416.500	-0.898	50	0		HBAARM
O=C([O-])[C@@H]1CSCN1C(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1	ZINC000226535342	569039931	/nfs/dbraw/zinc/03/99/31/569039931.db2.gz	LQXFXFUJEOAJKR-WXHSDQCUSA-N	-1	0	404.441	-0.064	50	0		HBAARM
O=C([O-])[C@@H]1CSCN1C(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1	ZINC000226535351	569039961	/nfs/dbraw/zinc/03/99/61/569039961.db2.gz	LQXFXFUJEOAJKR-RTXFEEFZSA-N	-1	0	404.441	-0.064	50	0		HBAARM
Cn1c(=O)[nH]c(=O)c2nc(CCC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])c(=O)[nH]c21	ZINC000240465945	568730356	/nfs/dbraw/zinc/73/03/56/568730356.db2.gz	GBQHBSIAQLFSAZ-GFCCVEGCSA-N	-1	0	413.390	-0.121	50	0		HBAARM
Cn1c(=O)[nH]c(=O)c2nc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(=O)[nH]c21	ZINC000240465946	568730314	/nfs/dbraw/zinc/73/03/14/568730314.db2.gz	GBQHBSIAQLFSAZ-LBPRGKRZSA-N	-1	0	413.390	-0.121	50	0		HBAARM
O=C([O-])[C@@H]1CSCN1C(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1	ZINC000247392781	559069651	/nfs/dbraw/zinc/06/96/51/559069651.db2.gz	LQXFXFUJEOAJKR-DRZSPHRISA-N	-1	0	404.441	-0.064	50	0		HBAARM
O=C([O-])[C@@H]1CSCN1C(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1	ZINC000247392789	559049824	/nfs/dbraw/zinc/04/98/24/559049824.db2.gz	LQXFXFUJEOAJKR-UHTWSYAYSA-N	-1	0	404.441	-0.064	50	0		HBAARM
Cc1c(C(=O)NN=C2c3ccccc3N(CC(=O)[O-])C2=O)nnn1-c1nonc1N	ZINC000253483624	569251101	/nfs/dbraw/zinc/25/11/01/569251101.db2.gz	KLPIAYMPVWEGGD-UHFFFAOYSA-N	-1	0	411.338	-0.894	50	0		HBAARM
O=C(CC[N-]S(=O)(=O)c1c(F)cccc1F)N1CC(N2C(=O)CNC2=O)C1	ZINC000390829452	568591917	/nfs/dbraw/zinc/59/19/17/568591917.db2.gz	YYCXQYVPTBRDMC-UHFFFAOYSA-N	-1	0	402.379	-0.604	50	0		HBAARM
Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)n1-c1nc[nH]n1	ZINC000409415417	559251155	/nfs/dbraw/zinc/25/11/55/559251155.db2.gz	GSZSIEJZYQIKJR-GFCCVEGCSA-N	-1	0	411.378	-0.335	50	0		HBAARM
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)n1-c1nc[nH]n1	ZINC000409415418	559251178	/nfs/dbraw/zinc/25/11/78/559251178.db2.gz	GSZSIEJZYQIKJR-LBPRGKRZSA-N	-1	0	411.378	-0.335	50	0		HBAARM
Cc1c(C)[n+]([O-])c([C@H](c2cccc(O)c2)c2c([O-])[nH]c(=O)[nH]c2=O)n1-c1nc[nH]n1	ZINC000409415537	559251229	/nfs/dbraw/zinc/25/12/29/559251229.db2.gz	NZIQHLNOGAGKKK-GFCCVEGCSA-N	-1	0	411.378	-0.335	50	0		HBAARM
Cc1c(C)[n+]([O-])c([C@@H](c2cccc(O)c2)c2c([O-])[nH]c(=O)[nH]c2=O)n1-c1nc[nH]n1	ZINC000409415538	559251286	/nfs/dbraw/zinc/25/12/86/559251286.db2.gz	NZIQHLNOGAGKKK-LBPRGKRZSA-N	-1	0	411.378	-0.335	50	0		HBAARM
COCC(=O)N1C[C@@H]2CN(C(=O)Cn3c(=O)oc4ccccc43)C[C@]2(C(=O)[O-])C1	ZINC000426399176	569072716	/nfs/dbraw/zinc/07/27/16/569072716.db2.gz	HOUCOTBTUYQELA-BUXKBTBVSA-N	-1	0	403.391	-0.388	50	0		HBAARM
COCC(=O)N1C[C@@H]2CN(C(=O)c3nc4ccccc4[nH]c3=O)C[C@]2(C(=O)[O-])C1	ZINC000426580656	569073454	/nfs/dbraw/zinc/07/34/54/569073454.db2.gz	FQAHDZQQAFUAQL-NSPYISDASA-N	-1	0	400.391	-0.445	50	0		HBAARM
O=C(CNC(=O)CSc1nc2ccccc2c2nnnn21)N=c1nc[n-]s1	ZINC000526062139	569239902	/nfs/dbraw/zinc/23/99/02/569239902.db2.gz	BHPPAPKHALMQKU-UHFFFAOYSA-N	-1	0	401.437	-0.207	50	0		HBAARM
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CC[C@H]12	ZINC000585091607	560740224	/nfs/dbraw/zinc/74/02/24/560740224.db2.gz	PPHWTRSAJNHYDQ-SCZZXKLOSA-N	-1	0	422.452	-0.855	50	0		HBAARM
NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000670438882	568885334	/nfs/dbraw/zinc/88/53/34/568885334.db2.gz	CWBKAGRVOSLVRD-UKRRQHHQSA-N	-1	0	409.464	-0.037	50	0		HBAARM