smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C[NH+]2CCOCCOCC[NH+](Cc3ccc(OC)cc3)CCOCCOCC2)cc1	ZINC000008385794	552991391	/nfs/dbraw/zinc/99/13/91/552991391.db2.gz	CBTLSJLFFWNXDL-UHFFFAOYSA-N	2	2	502.652	3.088	50	0		KGAALP
O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc1-2)N1CCN(c2cccc[nH+]2)CC1	ZINC000008434759	553028820	/nfs/dbraw/zinc/02/88/20/553028820.db2.gz	AUQTVKHCRVOMOY-UHFFFAOYSA-N	2	2	616.769	3.070	50	0		KGAALP
COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@@H]2CCCO2)CC1	ZINC000011785512	553342644	/nfs/dbraw/zinc/34/26/44/553342644.db2.gz	XFZWFTUMPODPSP-GMQQYTKMSA-N	2	2	521.706	3.178	50	0		KGAALP
COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@@H]2CCCO2)CC1	ZINC000011785512	553342641	/nfs/dbraw/zinc/34/26/41/553342641.db2.gz	XFZWFTUMPODPSP-GMQQYTKMSA-N	2	2	521.706	3.178	50	0		KGAALP
COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@H]2CCCO2)CC1	ZINC000011785513	553342605	/nfs/dbraw/zinc/34/26/05/553342605.db2.gz	XFZWFTUMPODPSP-OYUWMTPXSA-N	2	2	521.706	3.178	50	0		KGAALP
COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@H]2CCCO2)CC1	ZINC000011785513	553342602	/nfs/dbraw/zinc/34/26/02/553342602.db2.gz	XFZWFTUMPODPSP-OYUWMTPXSA-N	2	2	521.706	3.178	50	0		KGAALP
Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1C	ZINC000012035575	1059557928	/nfs/dbraw/zinc/55/79/28/1059557928.db2.gz	MNOLYELUYQDBMI-DEOSSOPVSA-N	2	2	517.674	3.332	50	0		KGAALP
Cc1[nH]c2c(cccc2C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1C	ZINC000012035579	1059555904	/nfs/dbraw/zinc/55/59/04/1059555904.db2.gz	MNOLYELUYQDBMI-XMMPIXPASA-N	2	2	517.674	3.332	50	0		KGAALP
COc1ccccc1NC(=O)COc1cc(Br)c(C[NH2+]CCC[NH+]2CCOCC2)cc1OC	ZINC000013152817	553456867	/nfs/dbraw/zinc/45/68/67/553456867.db2.gz	ORIODWDGSVPLBH-UHFFFAOYSA-N	2	2	522.440	3.296	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014889145	1060021102	/nfs/dbraw/zinc/02/11/02/1060021102.db2.gz	XYLKEXVDZLAGDG-DEOSSOPVSA-N	2	2	532.607	3.182	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014889145	1060021078	/nfs/dbraw/zinc/02/10/78/1060021078.db2.gz	XYLKEXVDZLAGDG-DEOSSOPVSA-N	2	2	532.607	3.182	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014889147	1060021494	/nfs/dbraw/zinc/02/14/94/1060021494.db2.gz	XYLKEXVDZLAGDG-XMMPIXPASA-N	2	2	532.607	3.182	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014889147	1060021473	/nfs/dbraw/zinc/02/14/73/1060021473.db2.gz	XYLKEXVDZLAGDG-XMMPIXPASA-N	2	2	532.607	3.182	50	0		KGAALP
COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2	ZINC000014966139	553522719	/nfs/dbraw/zinc/52/27/19/553522719.db2.gz	CDXYGHKKYMDJJR-WIOPSUGQSA-N	2	2	516.082	3.495	50	0		KGAALP
COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2	ZINC000014966139	553522717	/nfs/dbraw/zinc/52/27/17/553522717.db2.gz	CDXYGHKKYMDJJR-WIOPSUGQSA-N	2	2	516.082	3.495	50	0		KGAALP
COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC[NH+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2	ZINC000014966139	553522714	/nfs/dbraw/zinc/52/27/14/553522714.db2.gz	CDXYGHKKYMDJJR-WIOPSUGQSA-N	2	2	516.082	3.495	50	0		KGAALP
COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC[NH+](Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2	ZINC000014966139	553522713	/nfs/dbraw/zinc/52/27/13/553522713.db2.gz	CDXYGHKKYMDJJR-WIOPSUGQSA-N	2	2	516.082	3.495	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014974149	1060021383	/nfs/dbraw/zinc/02/13/83/1060021383.db2.gz	ZFYWHIPDLFDKPU-NRFANRHFSA-N	2	2	518.580	3.253	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014974149	1060021364	/nfs/dbraw/zinc/02/13/64/1060021364.db2.gz	ZFYWHIPDLFDKPU-NRFANRHFSA-N	2	2	518.580	3.253	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014974153	1059133731	/nfs/dbraw/zinc/13/37/31/1059133731.db2.gz	ZFYWHIPDLFDKPU-OAQYLSRUSA-N	2	2	518.580	3.253	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014974153	1059133720	/nfs/dbraw/zinc/13/37/20/1059133720.db2.gz	ZFYWHIPDLFDKPU-OAQYLSRUSA-N	2	2	518.580	3.253	50	0		KGAALP
Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2c1C	ZINC000014991215	1059559767	/nfs/dbraw/zinc/55/97/67/1059559767.db2.gz	KJLXQAJPLVEJFH-VWLOTQADSA-N	2	2	517.674	3.332	50	0		KGAALP
Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2c1C	ZINC000014991215	1059559748	/nfs/dbraw/zinc/55/97/48/1059559748.db2.gz	KJLXQAJPLVEJFH-VWLOTQADSA-N	2	2	517.674	3.332	50	0		KGAALP
Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)cc2c1C	ZINC000014991218	1060022391	/nfs/dbraw/zinc/02/23/91/1060022391.db2.gz	KJLXQAJPLVEJFH-RUZDIDTESA-N	2	2	517.674	3.332	50	0		KGAALP
Cc1[nH]c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)cc2c1C	ZINC000014991218	1060022362	/nfs/dbraw/zinc/02/23/62/1060022362.db2.gz	KJLXQAJPLVEJFH-RUZDIDTESA-N	2	2	517.674	3.332	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014992848	1059559628	/nfs/dbraw/zinc/55/96/28/1059559628.db2.gz	UZQCESIULMPTLR-VWLOTQADSA-N	2	2	500.643	3.387	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014992848	1059559608	/nfs/dbraw/zinc/55/96/08/1059559608.db2.gz	UZQCESIULMPTLR-VWLOTQADSA-N	2	2	500.643	3.387	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014992851	1059559452	/nfs/dbraw/zinc/55/94/52/1059559452.db2.gz	UZQCESIULMPTLR-RUZDIDTESA-N	2	2	500.643	3.387	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014992851	1059559431	/nfs/dbraw/zinc/55/94/31/1059559431.db2.gz	UZQCESIULMPTLR-RUZDIDTESA-N	2	2	500.643	3.387	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000015006235	1060022267	/nfs/dbraw/zinc/02/22/67/1060022267.db2.gz	ULTIROGBAPNDCO-QHCPKHFHSA-N	2	2	518.580	3.253	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000015006235	1060022244	/nfs/dbraw/zinc/02/22/44/1060022244.db2.gz	ULTIROGBAPNDCO-QHCPKHFHSA-N	2	2	518.580	3.253	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000015006238	1060022143	/nfs/dbraw/zinc/02/21/43/1060022143.db2.gz	ULTIROGBAPNDCO-HSZRJFAPSA-N	2	2	518.580	3.253	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000015006238	1060022122	/nfs/dbraw/zinc/02/21/22/1060022122.db2.gz	ULTIROGBAPNDCO-HSZRJFAPSA-N	2	2	518.580	3.253	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000015067806	1060023073	/nfs/dbraw/zinc/02/30/73/1060023073.db2.gz	FVEMVKSUDIBGBZ-LUFJGRFYSA-N	2	2	511.066	3.287	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000015067806	1060023051	/nfs/dbraw/zinc/02/30/51/1060023051.db2.gz	FVEMVKSUDIBGBZ-LUFJGRFYSA-N	2	2	511.066	3.287	50	0		KGAALP
C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000015067809	1060023446	/nfs/dbraw/zinc/02/34/46/1060023446.db2.gz	FVEMVKSUDIBGBZ-XJCKULRNSA-N	2	2	511.066	3.287	50	0		KGAALP
C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000015067809	1060023427	/nfs/dbraw/zinc/02/34/27/1060023427.db2.gz	FVEMVKSUDIBGBZ-XJCKULRNSA-N	2	2	511.066	3.287	50	0		KGAALP
O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1)N1CCC([NH+]2CCCCC2)CC1	ZINC000015864320	553538855	/nfs/dbraw/zinc/53/88/55/553538855.db2.gz	OSGYWUQJLCWTPN-UHFFFAOYSA-N	2	2	517.721	3.049	50	0		KGAALP
COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(=O)NCCc1ccccc1	ZINC000016448677	553565113	/nfs/dbraw/zinc/56/51/13/553565113.db2.gz	POIDSQUZYKNHEI-UHFFFAOYSA-N	2	2	520.468	3.007	50	0		KGAALP
Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12	ZINC000020136004	553593479	/nfs/dbraw/zinc/59/34/79/553593479.db2.gz	VATODHSKJMFCJI-UHFFFAOYSA-N	2	2	501.631	3.443	50	0		KGAALP
Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12	ZINC000020136212	553593856	/nfs/dbraw/zinc/59/38/56/553593856.db2.gz	UIBPEAUSYHJYNL-UHFFFAOYSA-N	2	2	514.674	3.358	50	0		KGAALP
CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)[N@H+](C3Cc4ccccc4C3)C2)CC1	ZINC000020780730	553698082	/nfs/dbraw/zinc/69/80/82/553698082.db2.gz	QMNNZPNNGQVKEW-IAPPQJPRSA-N	2	2	518.702	3.148	50	0		KGAALP
CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)[N@@H+](C3Cc4ccccc4C3)C2)CC1	ZINC000020780730	553698081	/nfs/dbraw/zinc/69/80/81/553698081.db2.gz	QMNNZPNNGQVKEW-IAPPQJPRSA-N	2	2	518.702	3.148	50	0		KGAALP
c1cc(C[NH+]2CCN(c3ccccn3)CC2)n(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)c1	ZINC000021880749	553720251	/nfs/dbraw/zinc/72/02/51/553720251.db2.gz	KDKJMDVPITUXBD-UHFFFAOYSA-N	2	2	500.676	3.368	50	0		KGAALP
O=C(NCCCCCCNC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1	ZINC000022064237	553725508	/nfs/dbraw/zinc/72/55/08/553725508.db2.gz	ACURDRQXKIRSTR-UHFFFAOYSA-N	2	2	522.690	3.071	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12	ZINC000035907811	554092037	/nfs/dbraw/zinc/09/20/37/554092037.db2.gz	SVENFPQIDNYJNJ-ZCYQVOJMSA-N	2	2	502.581	3.017	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000035907811	554092033	/nfs/dbraw/zinc/09/20/33/554092033.db2.gz	SVENFPQIDNYJNJ-ZCYQVOJMSA-N	2	2	502.581	3.017	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12	ZINC000035907819	554091954	/nfs/dbraw/zinc/09/19/54/554091954.db2.gz	AZJPFXDTYIRVQO-AHWVRZQESA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000035907819	554091952	/nfs/dbraw/zinc/09/19/52/554091952.db2.gz	AZJPFXDTYIRVQO-AHWVRZQESA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000035908035	554092437	/nfs/dbraw/zinc/09/24/37/554092437.db2.gz	GYQUMYNVKBJEGT-ZCYQVOJMSA-N	2	2	520.571	3.156	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000035908035	554092433	/nfs/dbraw/zinc/09/24/33/554092433.db2.gz	GYQUMYNVKBJEGT-ZCYQVOJMSA-N	2	2	520.571	3.156	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@@H]12	ZINC000035908051	554092259	/nfs/dbraw/zinc/09/22/59/554092259.db2.gz	MJNCCEMAUJEBTE-AHWVRZQESA-N	2	2	516.608	3.059	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12	ZINC000035908051	554092257	/nfs/dbraw/zinc/09/22/57/554092257.db2.gz	MJNCCEMAUJEBTE-AHWVRZQESA-N	2	2	516.608	3.059	50	0		KGAALP
COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000035911136	554094455	/nfs/dbraw/zinc/09/44/55/554094455.db2.gz	GJPBTDWTSZJUHN-XNMGPUDCSA-N	2	2	513.082	3.050	50	0		KGAALP
COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000035911136	554094451	/nfs/dbraw/zinc/09/44/51/554094451.db2.gz	GJPBTDWTSZJUHN-XNMGPUDCSA-N	2	2	513.082	3.050	50	0		KGAALP
O=c1cc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)nc(N2CC[NH+](Cc3ccccc3Cl)CC2)[nH]1	ZINC000035926842	554100934	/nfs/dbraw/zinc/10/09/34/554100934.db2.gz	URHPREQSTBTNKD-UHFFFAOYSA-N	2	2	511.045	3.202	50	0		KGAALP
CC[NH+](CC)CCN1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2	ZINC000036027444	554140778	/nfs/dbraw/zinc/14/07/78/554140778.db2.gz	CPWOHZHKXXICCI-FQEVSTJZSA-N	2	2	505.512	3.272	50	0		KGAALP
CC[NH+](CC)CCN1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2	ZINC000036027445	554140758	/nfs/dbraw/zinc/14/07/58/554140758.db2.gz	CPWOHZHKXXICCI-HXUWFJFHSA-N	2	2	505.512	3.272	50	0		KGAALP
O=C(NCC[NH+]1CCCCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1	ZINC000036255047	554210607	/nfs/dbraw/zinc/21/06/07/554210607.db2.gz	YRGQIDPRDXYKRQ-QHCPKHFHSA-N	2	2	505.501	3.368	50	0		KGAALP
O=C(NCC[NH+]1CCCCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1	ZINC000036255048	554210629	/nfs/dbraw/zinc/21/06/29/554210629.db2.gz	YRGQIDPRDXYKRQ-HSZRJFAPSA-N	2	2	505.501	3.368	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1	ZINC000036256057	554211038	/nfs/dbraw/zinc/21/10/38/554211038.db2.gz	OARGYOWAOZZGNQ-QHCPKHFHSA-N	2	2	511.494	3.149	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1	ZINC000036256060	554210886	/nfs/dbraw/zinc/21/08/86/554210886.db2.gz	OARGYOWAOZZGNQ-HSZRJFAPSA-N	2	2	511.494	3.149	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1	ZINC000036256067	554210943	/nfs/dbraw/zinc/21/09/43/554210943.db2.gz	LNEFNBJNDTYLMQ-QHCPKHFHSA-N	2	2	511.494	3.149	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1	ZINC000036256070	554210959	/nfs/dbraw/zinc/21/09/59/554210959.db2.gz	LNEFNBJNDTYLMQ-HSZRJFAPSA-N	2	2	511.494	3.149	50	0		KGAALP
CC[NH+]1CCN(C(=O)CCN(CCC[NH+]2CCOCC2)c2nc(-c3cccs3)nc3ccccc32)CC1	ZINC000037384666	554238829	/nfs/dbraw/zinc/23/88/29/554238829.db2.gz	AQWCUAGUURATOX-UHFFFAOYSA-N	2	2	522.719	3.441	50	0		KGAALP
COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(C)cc1	ZINC000059608410	554410989	/nfs/dbraw/zinc/41/09/89/554410989.db2.gz	QDFZYIWNOOTMRC-UHFFFAOYSA-N	2	2	553.441	3.438	50	0		KGAALP
CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCC(=O)NCc1ccccc1	ZINC000059627036	554415511	/nfs/dbraw/zinc/41/55/11/554415511.db2.gz	UEDYHBWOFFZFBE-UHFFFAOYSA-N	2	2	567.468	3.197	50	0		KGAALP
COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCC(=O)Nc1ccccc1C	ZINC000059630845	554416322	/nfs/dbraw/zinc/41/63/22/554416322.db2.gz	BJWMMGDMFRLQOH-UHFFFAOYSA-N	2	2	553.441	3.438	50	0		KGAALP
CC(C)C[C@H](C[N@H+]1CCC[C@H]1C(=O)COc1ccc2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)NC(=O)C[NH3+]	ZINC000070665192	553595826	/nfs/dbraw/zinc/59/58/26/553595826.db2.gz	QYLQHUXGLGXYAI-BWKNWUBXSA-N	2	2	563.651	3.133	50	0	biogenic	KGAALP
CC(C)C[C@H](C[N@@H+]1CCC[C@H]1C(=O)COc1ccc2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)NC(=O)C[NH3+]	ZINC000070665192	553595824	/nfs/dbraw/zinc/59/58/24/553595824.db2.gz	QYLQHUXGLGXYAI-BWKNWUBXSA-N	2	2	563.651	3.133	50	0	biogenic	KGAALP
COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)co1)CC2	ZINC000070666107	553597930	/nfs/dbraw/zinc/59/79/30/553597930.db2.gz	ZBKFVIGWLZBWFS-UHFFFAOYSA-N	2	2	547.652	3.375	50	0	biogenic	KGAALP
COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)co1)CC2	ZINC000070666107	553597926	/nfs/dbraw/zinc/59/79/26/553597926.db2.gz	ZBKFVIGWLZBWFS-UHFFFAOYSA-N	2	2	547.652	3.375	50	0	biogenic	KGAALP
COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1	ZINC000097943150	553768239	/nfs/dbraw/zinc/76/82/39/553768239.db2.gz	WPHXYKUPFJRJDK-AZGAKELHSA-N	2	2	550.700	3.264	50	0		KGAALP
COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1	ZINC000097943150	553768235	/nfs/dbraw/zinc/76/82/35/553768235.db2.gz	WPHXYKUPFJRJDK-AZGAKELHSA-N	2	2	550.700	3.264	50	0		KGAALP
CC[NH+]1CCN(C(=O)CCN(CCC[NH+]2CCOCC2)c2nc(-c3ccc(OC)cc3)nc3ccccc32)CC1	ZINC000098009819	554071451	/nfs/dbraw/zinc/07/14/51/554071451.db2.gz	PZDMCJXKXGBLSH-UHFFFAOYSA-N	2	2	546.716	3.388	50	0		KGAALP
O=C(CCN(CCC[NH+]1CCOCC1)c1nc(-c2ccccc2Cl)nc2ccccc21)NCC[NH+]1CCOCC1	ZINC000098009845	554071593	/nfs/dbraw/zinc/07/15/93/554071593.db2.gz	RFOZCEMWAOJVKM-UHFFFAOYSA-N	2	2	567.134	3.317	50	0		KGAALP
COc1cc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc(Br)c1O	ZINC000098045247	554131331	/nfs/dbraw/zinc/13/13/31/554131331.db2.gz	YSLDXXPYHUAAGK-UHFFFAOYSA-N	2	2	546.462	3.448	50	0		KGAALP
COc1cc(C[NH+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)cc(OC)c1OC	ZINC000102322539	554912141	/nfs/dbraw/zinc/91/21/41/554912141.db2.gz	XQWHNKCIPIPORT-OFNKIYASSA-N	2	2	539.702	3.488	50	0		KGAALP
COc1cc(C[NH+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)cc(OC)c1OC	ZINC000102322539	554912139	/nfs/dbraw/zinc/91/21/39/554912139.db2.gz	XQWHNKCIPIPORT-OFNKIYASSA-N	2	2	539.702	3.488	50	0		KGAALP
COc1cc(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc(OC)c1OC	ZINC000102322539	554912136	/nfs/dbraw/zinc/91/21/36/554912136.db2.gz	XQWHNKCIPIPORT-OFNKIYASSA-N	2	2	539.702	3.488	50	0		KGAALP
COc1cc(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc(OC)c1OC	ZINC000102322539	554912133	/nfs/dbraw/zinc/91/21/33/554912133.db2.gz	XQWHNKCIPIPORT-OFNKIYASSA-N	2	2	539.702	3.488	50	0		KGAALP
O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCCC2)c(Cl)c1)c1ccc(OC[C@@H](O)C[NH+]2CCCC2)c(Cl)c1	ZINC000102629579	554989145	/nfs/dbraw/zinc/98/91/45/554989145.db2.gz	OBMPSPOYMXVKIW-BGYRXZFFSA-N	2	2	573.539	3.497	50	0		KGAALP
Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)c2)n1	ZINC000102636490	1059019291	/nfs/dbraw/zinc/01/92/91/1059019291.db2.gz	AIKYKRFZZCBLSB-LJAQVGFWSA-N	2	2	558.727	3.095	50	0		KGAALP
Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)c2)n1	ZINC000102636490	1059019268	/nfs/dbraw/zinc/01/92/68/1059019268.db2.gz	AIKYKRFZZCBLSB-LJAQVGFWSA-N	2	2	558.727	3.095	50	0		KGAALP
Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)c2)n1	ZINC000102636492	1059019161	/nfs/dbraw/zinc/01/91/61/1059019161.db2.gz	AIKYKRFZZCBLSB-GDLZYMKVSA-N	2	2	558.727	3.095	50	0		KGAALP
Cc1cc(C)n(Cc2cccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)c2)n1	ZINC000102636492	1059019139	/nfs/dbraw/zinc/01/91/39/1059019139.db2.gz	AIKYKRFZZCBLSB-GDLZYMKVSA-N	2	2	558.727	3.095	50	0		KGAALP
COc1ccc(C[N@@H+]2C[C@H](C(=O)NCC[NH+]3CCOCC3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC	ZINC000102725750	555021527	/nfs/dbraw/zinc/02/15/27/555021527.db2.gz	YELCIKNYKSAWSX-RPLLCQBOSA-N	2	2	537.701	3.158	50	0		KGAALP
COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[NH+]3CCOCC3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC	ZINC000102725750	555021526	/nfs/dbraw/zinc/02/15/26/555021526.db2.gz	YELCIKNYKSAWSX-RPLLCQBOSA-N	2	2	537.701	3.158	50	0		KGAALP
COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH]c[nH+]3)C2)cc1OC	ZINC000102781498	555066235	/nfs/dbraw/zinc/06/62/35/555066235.db2.gz	OYRNUSTUXAINLT-BJKOFHAPSA-N	2	2	531.657	3.351	50	0		KGAALP
COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH]c[nH+]3)C2)cc1OC	ZINC000102781498	555066232	/nfs/dbraw/zinc/06/62/32/555066232.db2.gz	OYRNUSTUXAINLT-BJKOFHAPSA-N	2	2	531.657	3.351	50	0		KGAALP
COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C2)cc1OC	ZINC000102781498	555066230	/nfs/dbraw/zinc/06/62/30/555066230.db2.gz	OYRNUSTUXAINLT-BJKOFHAPSA-N	2	2	531.657	3.351	50	0		KGAALP
COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C2)cc1OC	ZINC000102781498	555066226	/nfs/dbraw/zinc/06/62/26/555066226.db2.gz	OYRNUSTUXAINLT-BJKOFHAPSA-N	2	2	531.657	3.351	50	0		KGAALP
COCc1cc(N2CC[NH+](Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)o2)n1	ZINC000103369120	555366143	/nfs/dbraw/zinc/36/61/43/555366143.db2.gz	PEMHDOBPGOOGMD-UHFFFAOYSA-N	2	2	536.702	3.218	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@H]12	ZINC000104919490	571387548	/nfs/dbraw/zinc/38/75/48/571387548.db2.gz	MJNCCEMAUJEBTE-AOYPEHQESA-N	2	2	516.608	3.059	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@H]12	ZINC000104919494	571387602	/nfs/dbraw/zinc/38/76/02/571387602.db2.gz	MJNCCEMAUJEBTE-AZGAKELHSA-N	2	2	516.608	3.059	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000104919804	571387771	/nfs/dbraw/zinc/38/77/71/571387771.db2.gz	GYQUMYNVKBJEGT-ILBGXUMGSA-N	2	2	520.571	3.156	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000104919804	571387769	/nfs/dbraw/zinc/38/77/69/571387769.db2.gz	GYQUMYNVKBJEGT-ILBGXUMGSA-N	2	2	520.571	3.156	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000104919806	571387723	/nfs/dbraw/zinc/38/77/23/571387723.db2.gz	GYQUMYNVKBJEGT-UKILVPOCSA-N	2	2	520.571	3.156	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000104919806	571387722	/nfs/dbraw/zinc/38/77/22/571387722.db2.gz	GYQUMYNVKBJEGT-UKILVPOCSA-N	2	2	520.571	3.156	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12	ZINC000104920308	571387853	/nfs/dbraw/zinc/38/78/53/571387853.db2.gz	AZJPFXDTYIRVQO-AOYPEHQESA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000104920308	571387852	/nfs/dbraw/zinc/38/78/52/571387852.db2.gz	AZJPFXDTYIRVQO-AOYPEHQESA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12	ZINC000104920310	571387748	/nfs/dbraw/zinc/38/77/48/571387748.db2.gz	AZJPFXDTYIRVQO-AZGAKELHSA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000104920310	571387746	/nfs/dbraw/zinc/38/77/46/571387746.db2.gz	AZJPFXDTYIRVQO-AZGAKELHSA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12	ZINC000104920999	571388019	/nfs/dbraw/zinc/38/80/19/571388019.db2.gz	SVENFPQIDNYJNJ-ILBGXUMGSA-N	2	2	502.581	3.017	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000104920999	571388017	/nfs/dbraw/zinc/38/80/17/571388017.db2.gz	SVENFPQIDNYJNJ-ILBGXUMGSA-N	2	2	502.581	3.017	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12	ZINC000104921003	571388035	/nfs/dbraw/zinc/38/80/35/571388035.db2.gz	SVENFPQIDNYJNJ-UKILVPOCSA-N	2	2	502.581	3.017	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000104921003	571388033	/nfs/dbraw/zinc/38/80/33/571388033.db2.gz	SVENFPQIDNYJNJ-UKILVPOCSA-N	2	2	502.581	3.017	50	0		KGAALP
CC(C)[N@@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1	ZINC000168212088	562851281	/nfs/dbraw/zinc/85/12/81/562851281.db2.gz	LXFOLMYKSYSZQS-LURJZOHASA-N	2	2	562.719	3.323	50	0	in-vitro	KGAALP
CC(C)[N@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1	ZINC000168212088	562851280	/nfs/dbraw/zinc/85/12/80/562851280.db2.gz	LXFOLMYKSYSZQS-LURJZOHASA-N	2	2	562.719	3.323	50	0	in-vitro	KGAALP
COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000169677630	571555132	/nfs/dbraw/zinc/55/51/32/571555132.db2.gz	GJPBTDWTSZJUHN-AHKZPQOWSA-N	2	2	513.082	3.050	50	0		KGAALP
COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000169677630	571555129	/nfs/dbraw/zinc/55/51/29/571555129.db2.gz	GJPBTDWTSZJUHN-AHKZPQOWSA-N	2	2	513.082	3.050	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@@H]12	ZINC000169677725	571555401	/nfs/dbraw/zinc/55/54/01/571555401.db2.gz	MJNCCEMAUJEBTE-RSXGOPAZSA-N	2	2	516.608	3.059	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12	ZINC000169677725	571555400	/nfs/dbraw/zinc/55/54/00/571555400.db2.gz	MJNCCEMAUJEBTE-RSXGOPAZSA-N	2	2	516.608	3.059	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12	ZINC000169677979	571555534	/nfs/dbraw/zinc/55/55/34/571555534.db2.gz	SVENFPQIDNYJNJ-NOZRDPDXSA-N	2	2	502.581	3.017	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000169677979	571555533	/nfs/dbraw/zinc/55/55/33/571555533.db2.gz	SVENFPQIDNYJNJ-NOZRDPDXSA-N	2	2	502.581	3.017	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12	ZINC000169679034	571556070	/nfs/dbraw/zinc/55/60/70/571556070.db2.gz	AZJPFXDTYIRVQO-RSXGOPAZSA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000169679034	571556069	/nfs/dbraw/zinc/55/60/69/571556069.db2.gz	AZJPFXDTYIRVQO-RSXGOPAZSA-N	2	2	516.608	3.407	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169679107	571556269	/nfs/dbraw/zinc/55/62/69/571556269.db2.gz	GYQUMYNVKBJEGT-NOZRDPDXSA-N	2	2	520.571	3.156	50	0		KGAALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169679107	571556266	/nfs/dbraw/zinc/55/62/66/571556266.db2.gz	GYQUMYNVKBJEGT-NOZRDPDXSA-N	2	2	520.571	3.156	50	0		KGAALP
O=c1cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c1O	ZINC000225420568	571787895	/nfs/dbraw/zinc/78/78/95/571787895.db2.gz	KLGWAXFRHBLJDU-YADHBBJMSA-N	2	2	537.060	3.098	50	0		KGAALP
O=c1cc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c1O	ZINC000225420568	571787889	/nfs/dbraw/zinc/78/78/89/571787889.db2.gz	KLGWAXFRHBLJDU-YADHBBJMSA-N	2	2	537.060	3.098	50	0		KGAALP
COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000230138037	572184604	/nfs/dbraw/zinc/18/46/04/572184604.db2.gz	GJPBTDWTSZJUHN-BDYUSTAISA-N	2	2	513.082	3.050	50	0		KGAALP
COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000230138037	572184602	/nfs/dbraw/zinc/18/46/02/572184602.db2.gz	GJPBTDWTSZJUHN-BDYUSTAISA-N	2	2	513.082	3.050	50	0		KGAALP
COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000230138040	572184561	/nfs/dbraw/zinc/18/45/61/572184561.db2.gz	GJPBTDWTSZJUHN-VPUSJEBWSA-N	2	2	513.082	3.050	50	0		KGAALP
COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2	ZINC000230138040	572184559	/nfs/dbraw/zinc/18/45/59/572184559.db2.gz	GJPBTDWTSZJUHN-VPUSJEBWSA-N	2	2	513.082	3.050	50	0		KGAALP
O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)CC1)N1CC[NH+](CCO)CC1	ZINC000247764046	572245039	/nfs/dbraw/zinc/24/50/39/572245039.db2.gz	JKIHDTVGDCUXPT-UHFFFAOYSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1)N1CC[NH+](CCO)CC1	ZINC000247802246	572244918	/nfs/dbraw/zinc/24/49/18/572244918.db2.gz	WLCCNDICVSPXFQ-UHFFFAOYSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](CCO)CC1	ZINC000247803503	572245097	/nfs/dbraw/zinc/24/50/97/572245097.db2.gz	XJOKIFDNYNDXIX-FQEVSTJZSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](CCO)CC1	ZINC000247803503	572245095	/nfs/dbraw/zinc/24/50/95/572245095.db2.gz	XJOKIFDNYNDXIX-FQEVSTJZSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](CCO)CC1	ZINC000247803506	572244979	/nfs/dbraw/zinc/24/49/79/572244979.db2.gz	XJOKIFDNYNDXIX-HXUWFJFHSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CC[NH+](CCO)CC1	ZINC000247803506	572244978	/nfs/dbraw/zinc/24/49/78/572244978.db2.gz	XJOKIFDNYNDXIX-HXUWFJFHSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](CCO)CC1	ZINC000253616050	572301346	/nfs/dbraw/zinc/30/13/46/572301346.db2.gz	OETUIPLLOAUQCI-FQEVSTJZSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](CCO)CC1	ZINC000253616050	572301345	/nfs/dbraw/zinc/30/13/45/572301345.db2.gz	OETUIPLLOAUQCI-FQEVSTJZSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](CCO)CC1	ZINC000253616051	572301371	/nfs/dbraw/zinc/30/13/71/572301371.db2.gz	OETUIPLLOAUQCI-HXUWFJFHSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CC[NH+](CCO)CC1	ZINC000253616051	572301370	/nfs/dbraw/zinc/30/13/70/572301370.db2.gz	OETUIPLLOAUQCI-HXUWFJFHSA-N	2	2	526.479	3.137	50	0		KGAALP
O=C([C@@H]1CCC[N@H+](Cc2cccc(OC(F)(F)F)c2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1	ZINC000257180522	1059079431	/nfs/dbraw/zinc/07/94/31/1059079431.db2.gz	KYEIAYOOPHNJAF-JOCHJYFZSA-N	2	2	533.595	3.437	50	0		KGAALP
O=C([C@@H]1CCC[N@@H+](Cc2cccc(OC(F)(F)F)c2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1	ZINC000257180522	1059079414	/nfs/dbraw/zinc/07/94/14/1059079414.db2.gz	KYEIAYOOPHNJAF-JOCHJYFZSA-N	2	2	533.595	3.437	50	0		KGAALP
O=C([C@H]1CCC[N@H+](Cc2cccc(OC(F)(F)F)c2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1	ZINC000257180523	1059079550	/nfs/dbraw/zinc/07/95/50/1059079550.db2.gz	KYEIAYOOPHNJAF-QFIPXVFZSA-N	2	2	533.595	3.437	50	0		KGAALP
O=C([C@H]1CCC[N@@H+](Cc2cccc(OC(F)(F)F)c2)CCC(=O)NCC1)N1CCN(c2cccc[nH+]2)CC1	ZINC000257180523	1059079530	/nfs/dbraw/zinc/07/95/30/1059079530.db2.gz	KYEIAYOOPHNJAF-QFIPXVFZSA-N	2	2	533.595	3.437	50	0		KGAALP
COc1cccc(C[N@H+]2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C[C@@H]32)c1OC	ZINC000257181700	1059080162	/nfs/dbraw/zinc/08/01/62/1059080162.db2.gz	FWDSHKSLXGKPTI-CYXNTTPDSA-N	2	2	549.716	3.335	50	0		KGAALP
COc1cccc(C[N@@H+]2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C[C@@H]32)c1OC	ZINC000257181700	1059080147	/nfs/dbraw/zinc/08/01/47/1059080147.db2.gz	FWDSHKSLXGKPTI-CYXNTTPDSA-N	2	2	549.716	3.335	50	0		KGAALP
COc1ccc(C[N@H+]2CCC[C@@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1	ZINC000257182909	1059081124	/nfs/dbraw/zinc/08/11/24/1059081124.db2.gz	QLKYDWXDDCPLLJ-RUZDIDTESA-N	2	2	503.647	3.365	50	0		KGAALP
COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1	ZINC000257182909	1059081108	/nfs/dbraw/zinc/08/11/08/1059081108.db2.gz	QLKYDWXDDCPLLJ-RUZDIDTESA-N	2	2	503.647	3.365	50	0		KGAALP
COc1ccc(C[N@H+]2CCC[C@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1	ZINC000257182911	1059547419	/nfs/dbraw/zinc/54/74/19/1059547419.db2.gz	QLKYDWXDDCPLLJ-VWLOTQADSA-N	2	2	503.647	3.365	50	0		KGAALP
COc1ccc(C[N@@H+]2CCC[C@H](C(=O)NCc3ccccc3)CCNC(=O)CC2)cc1Cn1cc[nH+]c1	ZINC000257182911	1059547403	/nfs/dbraw/zinc/54/74/03/1059547403.db2.gz	QLKYDWXDDCPLLJ-VWLOTQADSA-N	2	2	503.647	3.365	50	0		KGAALP
Cc1ncsc1C[N@H+]1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C[C@@H]21	ZINC000257191227	1059549374	/nfs/dbraw/zinc/54/93/74/1059549374.db2.gz	PNLMFNJLGJXSCL-ZLNRFVROSA-N	2	2	510.708	3.082	50	0		KGAALP
Cc1ncsc1C[N@@H+]1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C[C@@H]21	ZINC000257191227	1059549354	/nfs/dbraw/zinc/54/93/54/1059549354.db2.gz	PNLMFNJLGJXSCL-ZLNRFVROSA-N	2	2	510.708	3.082	50	0		KGAALP
O=C([C@@H]1C[C@H]2C(=O)NCCCCCC[N@H+](Cc3cccc(F)c3)[C@H]2C1)N1CCN(c2cccc[nH+]2)CC1	ZINC000257194594	1059083751	/nfs/dbraw/zinc/08/37/51/1059083751.db2.gz	UIIFGLCNFOGNDI-ARMFNRFLSA-N	2	2	507.654	3.457	50	0		KGAALP
O=C([C@@H]1C[C@H]2C(=O)NCCCCCC[N@@H+](Cc3cccc(F)c3)[C@H]2C1)N1CCN(c2cccc[nH+]2)CC1	ZINC000257194594	1059083726	/nfs/dbraw/zinc/08/37/26/1059083726.db2.gz	UIIFGLCNFOGNDI-ARMFNRFLSA-N	2	2	507.654	3.457	50	0		KGAALP
O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCN(c2cccc[nH+]2)CC1	ZINC000257196835	1059549921	/nfs/dbraw/zinc/54/99/21/1059549921.db2.gz	YYOMEWMQAMELSP-OSSDZZHWSA-N	2	2	516.690	3.311	50	0		KGAALP
O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCN(c2cccc[nH+]2)CC1	ZINC000257196835	1059549901	/nfs/dbraw/zinc/54/99/01/1059549901.db2.gz	YYOMEWMQAMELSP-OSSDZZHWSA-N	2	2	516.690	3.311	50	0		KGAALP
C[NH2+]N1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3cccc(Br)c3)CC2)CC1	ZINC000261490885	572109748	/nfs/dbraw/zinc/10/97/48/572109748.db2.gz	MOYWUHRLRBMQCA-UHFFFAOYSA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1	ZINC000261490978	572109637	/nfs/dbraw/zinc/10/96/37/572109637.db2.gz	UMIIUHDPMUVYJC-UHFFFAOYSA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1	ZINC000261492701	572110804	/nfs/dbraw/zinc/11/08/04/572110804.db2.gz	QDLAXZXSAWSXOV-IBGZPJMESA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1	ZINC000261492701	572110802	/nfs/dbraw/zinc/11/08/02/572110802.db2.gz	QDLAXZXSAWSXOV-IBGZPJMESA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1	ZINC000261492702	572110918	/nfs/dbraw/zinc/11/09/18/572110918.db2.gz	QDLAXZXSAWSXOV-LJQANCHMSA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1	ZINC000261492702	572110915	/nfs/dbraw/zinc/11/09/15/572110915.db2.gz	QDLAXZXSAWSXOV-LJQANCHMSA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1	ZINC000261492723	572110776	/nfs/dbraw/zinc/11/07/76/572110776.db2.gz	USYODZWCXUGSRG-IBGZPJMESA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1	ZINC000261492723	572110772	/nfs/dbraw/zinc/11/07/72/572110772.db2.gz	USYODZWCXUGSRG-IBGZPJMESA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1	ZINC000261492724	572110754	/nfs/dbraw/zinc/11/07/54/572110754.db2.gz	USYODZWCXUGSRG-LJQANCHMSA-N	2	2	511.468	3.279	50	0		KGAALP
C[NH2+]N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1	ZINC000261492724	572110752	/nfs/dbraw/zinc/11/07/52/572110752.db2.gz	USYODZWCXUGSRG-LJQANCHMSA-N	2	2	511.468	3.279	50	0		KGAALP
COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)nn1	ZINC000299770837	572135721	/nfs/dbraw/zinc/13/57/21/572135721.db2.gz	MWCPPSMGYWUXIR-AHWVRZQESA-N	2	2	508.667	3.184	50	0		KGAALP
COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)nn1	ZINC000299770837	572135716	/nfs/dbraw/zinc/13/57/16/572135716.db2.gz	MWCPPSMGYWUXIR-AHWVRZQESA-N	2	2	508.667	3.184	50	0		KGAALP
COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3nc[nH+]c(N)c23)ccc1NC(=O)OC(C)(C)C	ZINC000653884606	562916907	/nfs/dbraw/zinc/91/69/07/562916907.db2.gz	GMPQGWXPDRNCBL-UHFFFAOYSA-N	3	2	510.643	3.457	50	0	in-vitro	KGAALP
COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C	ZINC000653884606	562916906	/nfs/dbraw/zinc/91/69/06/562916906.db2.gz	GMPQGWXPDRNCBL-UHFFFAOYSA-N	2	2	510.643	3.457	50	0	in-vitro	KGAALP
COCCN1CC(=O)N[C@H]2C[N@@H+](CCCn3cc[nH+]c3C)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O	ZINC000952865765	1059641266	/nfs/dbraw/zinc/64/12/66/1059641266.db2.gz	SGSZVQYPPGIEOF-IZEXYCQBSA-N	2	2	605.736	3.190	50	0		KGAALP
COCCN1CC(=O)N[C@H]2C[N@H+](CCCn3cc[nH+]c3C)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O	ZINC000952865765	1059641259	/nfs/dbraw/zinc/64/12/59/1059641259.db2.gz	SGSZVQYPPGIEOF-IZEXYCQBSA-N	2	2	605.736	3.190	50	0		KGAALP