smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(NCc1ccco1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCc3ccco3)ccc1-2	ZINC000001956086	551735775	/nfs/dbraw/zinc/73/57/75/551735775.db2.gz	LGNZRCULSRHOTF-UHFFFAOYSA-N	0	2	513.553	3.037	50	30		KGEALN
O=[N+]([O-])c1ccc(O)c(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(I)cc2)c1	ZINC000002181598	551785032	/nfs/dbraw/zinc/78/50/32/551785032.db2.gz	VEHFOWHDHJBCJC-UFWORHAWSA-N	0	2	518.231	3.421	50	30		KGEALN
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1cccnc1	ZINC000002395149	552109967	/nfs/dbraw/zinc/10/99/67/552109967.db2.gz	HDMFLSCHCMHVHU-UHFFFAOYSA-N	0	2	536.643	3.465	50	30		KGEALN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000002948167	552228489	/nfs/dbraw/zinc/22/84/89/552228489.db2.gz	KRFQIDBUXLRMDR-MHWRWJLKSA-N	0	2	516.291	3.287	50	30		KGEALN
Cc1c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C	ZINC000008680904	553112017	/nfs/dbraw/zinc/11/20/17/553112017.db2.gz	DUFWHRDRGNYOTB-UHFFFAOYSA-N	0	2	505.328	3.206	50	30		KGEALN
Oc1c(Br)cc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	ZINC000008872383	553173334	/nfs/dbraw/zinc/17/33/34/553173334.db2.gz	MYCGGPJWWUJILY-WSDLNYQXSA-N	0	2	541.248	3.375	50	30		KGEALN
COC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC1=O)CCCC2	ZINC000012080327	553351035	/nfs/dbraw/zinc/35/10/35/553351035.db2.gz	AWYJVWIOYDKHHJ-IMQYADFFSA-N	0	2	515.573	3.272	50	30		KGEALN
COC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC1=O)CCCC2	ZINC000012080327	553351033	/nfs/dbraw/zinc/35/10/33/553351033.db2.gz	AWYJVWIOYDKHHJ-IMQYADFFSA-N	0	2	515.573	3.272	50	30		KGEALN
COC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC1=O)CCCC2	ZINC000012080328	553351030	/nfs/dbraw/zinc/35/10/30/553351030.db2.gz	AWYJVWIOYDKHHJ-BRUSPLQXSA-N	0	2	515.573	3.272	50	30		KGEALN
COC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC1=O)CCCC2	ZINC000012080328	553351025	/nfs/dbraw/zinc/35/10/25/553351025.db2.gz	AWYJVWIOYDKHHJ-BRUSPLQXSA-N	0	2	515.573	3.272	50	30		KGEALN
CC(O)=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000012364032	553359671	/nfs/dbraw/zinc/35/96/71/553359671.db2.gz	SKCSEEVLELGAQM-GOSISDBHSA-N	0	2	500.514	3.341	50	30		KGEALN
CC(O)=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000012364034	553359763	/nfs/dbraw/zinc/35/97/63/553359763.db2.gz	SKCSEEVLELGAQM-SFHVURJKSA-N	0	2	500.514	3.341	50	30		KGEALN
CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)S1	ZINC000012630790	553405525	/nfs/dbraw/zinc/40/55/25/553405525.db2.gz	PZCOPODZFBODPL-HXUWFJFHSA-N	0	2	527.647	3.197	50	30		KGEALN
CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)S1	ZINC000012630790	553405523	/nfs/dbraw/zinc/40/55/23/553405523.db2.gz	PZCOPODZFBODPL-HXUWFJFHSA-N	0	2	527.647	3.197	50	30		KGEALN
CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)S1	ZINC000012630794	553405506	/nfs/dbraw/zinc/40/55/06/553405506.db2.gz	PZCOPODZFBODPL-FQEVSTJZSA-N	0	2	527.647	3.197	50	30		KGEALN
CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)S1	ZINC000012630794	553405504	/nfs/dbraw/zinc/40/55/04/553405504.db2.gz	PZCOPODZFBODPL-FQEVSTJZSA-N	0	2	527.647	3.197	50	30		KGEALN
Cc1c(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C	ZINC000013660760	553480628	/nfs/dbraw/zinc/48/06/28/553480628.db2.gz	PYEVHISQASZXSS-QGZVFWFLSA-N	0	2	514.405	3.495	50	30		KGEALN
Cc1c(/N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C	ZINC000013660760	553480624	/nfs/dbraw/zinc/48/06/24/553480624.db2.gz	PYEVHISQASZXSS-QGZVFWFLSA-N	0	2	514.405	3.495	50	30		KGEALN
Cc1c(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C	ZINC000013660763	553480702	/nfs/dbraw/zinc/48/07/02/553480702.db2.gz	PYEVHISQASZXSS-KRWDZBQOSA-N	0	2	514.405	3.495	50	30		KGEALN
Cc1c(/N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C	ZINC000013660763	553480699	/nfs/dbraw/zinc/48/06/99/553480699.db2.gz	PYEVHISQASZXSS-KRWDZBQOSA-N	0	2	514.405	3.495	50	30		KGEALN
COc1ccc(/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)cc1C[NH+]1CCOCC1	ZINC000019995315	553652924	/nfs/dbraw/zinc/65/29/24/553652924.db2.gz	JDSLWFWJIRPRHN-BRJLIKDPSA-N	0	2	512.364	3.069	50	30		KGEALN
O=[N+]([O-])c1cccc(C=NN=c2nc(Nc3cccc(Br)c3)[nH]c(N3CCOCC3)n2)c1O	ZINC000020073076	553676259	/nfs/dbraw/zinc/67/62/59/553676259.db2.gz	BSDRPZSWINQPBC-UUYOSTAYSA-N	0	2	515.328	3.274	50	30		KGEALN
COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020309018	553636415	/nfs/dbraw/zinc/63/64/15/553636415.db2.gz	PLDVUZQLKJBISS-QHCPKHFHSA-N	0	2	516.978	3.363	50	30		KGEALN
COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020309020	553636295	/nfs/dbraw/zinc/63/62/95/553636295.db2.gz	PLDVUZQLKJBISS-HSZRJFAPSA-N	0	2	516.978	3.363	50	30		KGEALN
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309028	553636462	/nfs/dbraw/zinc/63/64/62/553636462.db2.gz	HUAAXODUBCLDOV-QFIPXVFZSA-N	0	2	514.962	3.133	50	30		KGEALN
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309030	553636299	/nfs/dbraw/zinc/63/62/99/553636299.db2.gz	HUAAXODUBCLDOV-JOCHJYFZSA-N	0	2	514.962	3.133	50	30		KGEALN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1O	ZINC000020309033	553636457	/nfs/dbraw/zinc/63/64/57/553636457.db2.gz	ZELNUDPAUNERGT-OAQYLSRUSA-N	0	2	501.923	3.254	50	30		KGEALN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1O	ZINC000020309036	553636420	/nfs/dbraw/zinc/63/64/20/553636420.db2.gz	ZELNUDPAUNERGT-NRFANRHFSA-N	0	2	501.923	3.254	50	30		KGEALN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c(O)c1	ZINC000020309506	553636922	/nfs/dbraw/zinc/63/69/22/553636922.db2.gz	REVOXWJZPOCYBA-OAQYLSRUSA-N	0	2	517.376	3.074	50	30		KGEALN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)c(O)c1	ZINC000020309509	553636860	/nfs/dbraw/zinc/63/68/60/553636860.db2.gz	REVOXWJZPOCYBA-NRFANRHFSA-N	0	2	517.376	3.074	50	30		KGEALN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(O)c1	ZINC000020309546	553637175	/nfs/dbraw/zinc/63/71/75/553637175.db2.gz	OICGPQPGFHQXSS-OAQYLSRUSA-N	0	2	517.376	3.074	50	30		KGEALN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c(O)c1	ZINC000020309549	553637145	/nfs/dbraw/zinc/63/71/45/553637145.db2.gz	OICGPQPGFHQXSS-NRFANRHFSA-N	0	2	517.376	3.074	50	30		KGEALN
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000020310347	553637128	/nfs/dbraw/zinc/63/71/28/553637128.db2.gz	AFBMZBLXDMKOLY-QHCPKHFHSA-N	0	2	516.978	3.363	50	30		KGEALN
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000020310351	553637185	/nfs/dbraw/zinc/63/71/85/553637185.db2.gz	AFBMZBLXDMKOLY-HSZRJFAPSA-N	0	2	516.978	3.363	50	30		KGEALN
COc1ccc(OC)c([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020310698	553637593	/nfs/dbraw/zinc/63/75/93/553637593.db2.gz	HFJXPSJIRCBMFL-QHCPKHFHSA-N	0	2	516.978	3.363	50	30		KGEALN
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020310701	553637533	/nfs/dbraw/zinc/63/75/33/553637533.db2.gz	HFJXPSJIRCBMFL-HSZRJFAPSA-N	0	2	516.978	3.363	50	30		KGEALN
COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	ZINC000020310705	553637627	/nfs/dbraw/zinc/63/76/27/553637627.db2.gz	RXMGMHDKEGWILK-QFIPXVFZSA-N	0	2	516.978	3.363	50	30		KGEALN
COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	ZINC000020310708	553637562	/nfs/dbraw/zinc/63/75/62/553637562.db2.gz	RXMGMHDKEGWILK-JOCHJYFZSA-N	0	2	516.978	3.363	50	30		KGEALN
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1	ZINC000027570893	553835232	/nfs/dbraw/zinc/83/52/32/553835232.db2.gz	ARJBEMTUBHHCOY-UHFFFAOYSA-N	0	2	511.560	3.344	50	30		KGEALN
O=[N+]([O-])c1cc(CN=Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)ccc1O	ZINC000032923244	553876552	/nfs/dbraw/zinc/87/65/52/553876552.db2.gz	VKCZYIGYLGCPKL-UUYOSTAYSA-N	0	2	515.328	3.274	50	30		KGEALN
C=CCOc1ccc(-c2nnc(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1OC	ZINC000034766182	554002618	/nfs/dbraw/zinc/00/26/18/554002618.db2.gz	MKDZETZFEJYBNG-UHFFFAOYSA-N	0	2	508.575	3.469	50	30		KGEALN
C=CCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccc(OC)cc4)CC3)c(=O)[n-]2)cc1OC	ZINC000034766293	554002538	/nfs/dbraw/zinc/00/25/38/554002538.db2.gz	UFSFDFADXWZCLB-UHFFFAOYSA-N	0	2	519.602	3.103	50	30		KGEALN
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)ccc1OS(=O)(=O)c1ccccc1	ZINC000059211915	193891715	/nfs/dbraw/zinc/89/17/15/193891715.db2.gz	GFABXTQETYQGOZ-SYOQMXFQSA-N	0	2	538.607	3.413	50	30		KGEALN
COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)ccc1OS(=O)(=O)c1ccccc1	ZINC000059211915	193891710	/nfs/dbraw/zinc/89/17/10/193891710.db2.gz	GFABXTQETYQGOZ-SYOQMXFQSA-N	0	2	538.607	3.413	50	30		KGEALN
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)ccc1OS(=O)(=O)c1ccccc1	ZINC000059211916	554385541	/nfs/dbraw/zinc/38/55/41/554385541.db2.gz	GFABXTQETYQGOZ-XDEFOSFOSA-N	0	2	538.607	3.413	50	30		KGEALN
COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)ccc1OS(=O)(=O)c1ccccc1	ZINC000059211916	554385538	/nfs/dbraw/zinc/38/55/38/554385538.db2.gz	GFABXTQETYQGOZ-XDEFOSFOSA-N	0	2	538.607	3.413	50	30		KGEALN
O=C(C[C@@H]1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000059222140	554385520	/nfs/dbraw/zinc/38/55/20/554385520.db2.gz	YLKZJIIRTICJEH-RASHHNMQSA-N	0	2	534.063	3.465	50	30		KGEALN
O=C(CC1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000059222140	554385519	/nfs/dbraw/zinc/38/55/19/554385519.db2.gz	YLKZJIIRTICJEH-RASHHNMQSA-N	0	2	534.063	3.465	50	30		KGEALN
O=C(C[C@H]1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000059222141	554385815	/nfs/dbraw/zinc/38/58/15/554385815.db2.gz	YLKZJIIRTICJEH-PXMCARDJSA-N	0	2	534.063	3.465	50	30		KGEALN
O=C(CC1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000059222141	554385811	/nfs/dbraw/zinc/38/58/11/554385811.db2.gz	YLKZJIIRTICJEH-PXMCARDJSA-N	0	2	534.063	3.465	50	30		KGEALN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C2=O	ZINC000079221574	553672138	/nfs/dbraw/zinc/67/21/38/553672138.db2.gz	TVWFNXOWNNUFJH-ITRNCXKCSA-N	0	2	722.832	3.483	50	30		KGEALN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000085896074	553690925	/nfs/dbraw/zinc/69/09/25/553690925.db2.gz	FDZJOADLPLBOQT-IZIHLWGHSA-N	0	2	780.868	3.290	50	30		KGEALN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCC[C@H](C(N)=O)C3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000085896170	553690932	/nfs/dbraw/zinc/69/09/32/553690932.db2.gz	YUMLQNUDRZUHQE-NWNQXILZSA-N	0	2	821.921	3.155	50	30		KGEALN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCC[C@@H](C(N)=O)C3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000085896172	553690911	/nfs/dbraw/zinc/69/09/11/553690911.db2.gz	YUMLQNUDRZUHQE-RXNLHJQVSA-N	0	2	821.921	3.155	50	30		KGEALN
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C(O)N[C@@H]2CCC[C@H](O)C2)cc1	ZINC000095619124	553705969	/nfs/dbraw/zinc/70/59/69/553705969.db2.gz	VFBAJFAMXTVSQA-MSOLQXFVSA-N	0	2	510.012	3.392	50	30	world	KGEALN
Cc1cc(C2N=NC(=S)N2N=Cc2cc(I)cc(I)c2O)[nH]n1	ZINC000097969224	553938224	/nfs/dbraw/zinc/93/82/24/553938224.db2.gz	GNWRZBDHGZDRNF-FZSIALSZSA-N	0	2	552.139	3.062	50	30		KGEALN
Oc1c(I)cc(I)cc1C=NN1C(=S)N=NC1c1[nH]nc2c1CCC2	ZINC000097969833	553945434	/nfs/dbraw/zinc/94/54/34/553945434.db2.gz	NPTJFBDTNPKUNG-NGYBGAFCSA-N	0	2	578.177	3.243	50	30		KGEALN
C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000097984886	554019332	/nfs/dbraw/zinc/01/93/32/554019332.db2.gz	XWHTWVKEDAEYHY-BGYRXZFFSA-N	0	2	616.728	3.581	50	30		KGEALN
C=C1[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000097984887	554019194	/nfs/dbraw/zinc/01/91/94/554019194.db2.gz	XWHTWVKEDAEYHY-WOJBJXKFSA-N	0	2	616.728	3.581	50	30		KGEALN
C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000097984888	554019207	/nfs/dbraw/zinc/01/92/07/554019207.db2.gz	XWHTWVKEDAEYHY-PMACEKPBSA-N	0	2	616.728	3.581	50	30		KGEALN
COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]c(=O)c2C#N)cc1	ZINC000100798672	554474093	/nfs/dbraw/zinc/47/40/93/554474093.db2.gz	YJIMAYZROSDRGK-UHFFFAOYSA-N	0	2	577.648	3.256	50	30		KGEALN
Oc1c(Br)cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1Br	ZINC000100936025	554529704	/nfs/dbraw/zinc/52/97/04/554529704.db2.gz	RXECPKZGPRAASY-WSDLNYQXSA-N	0	2	541.248	3.375	50	30		KGEALN
Oc1c(Br)cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c(O)c1Br	ZINC000100947760	554536279	/nfs/dbraw/zinc/53/62/79/554536279.db2.gz	WKIGEMPDXTVHNP-UFFVCSGVSA-N	0	2	527.221	3.454	50	30		KGEALN
Oc1c(Br)cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(O)c1Br	ZINC000100947760	554536277	/nfs/dbraw/zinc/53/62/77/554536277.db2.gz	WKIGEMPDXTVHNP-UFFVCSGVSA-N	0	2	527.221	3.454	50	30		KGEALN
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccncc1	ZINC000100976408	554546946	/nfs/dbraw/zinc/54/69/46/554546946.db2.gz	FRXJDOYJRPUTLQ-UHFFFAOYSA-N	0	2	536.643	3.465	50	30		KGEALN
COc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000101162663	554660014	/nfs/dbraw/zinc/66/00/14/554660014.db2.gz	AFEDHYJOZHVSPA-HSZRJFAPSA-N	0	2	561.429	3.473	50	30		KGEALN
COc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000101162665	554660009	/nfs/dbraw/zinc/66/00/09/554660009.db2.gz	AFEDHYJOZHVSPA-QHCPKHFHSA-N	0	2	561.429	3.473	50	30		KGEALN
COc1cc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	ZINC000101162721	554660027	/nfs/dbraw/zinc/66/00/27/554660027.db2.gz	ITRSKERMNDMXJX-HSZRJFAPSA-N	0	2	547.004	3.372	50	30		KGEALN
COc1cc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	ZINC000101162722	554660285	/nfs/dbraw/zinc/66/02/85/554660285.db2.gz	ITRSKERMNDMXJX-QHCPKHFHSA-N	0	2	547.004	3.372	50	30		KGEALN
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000101162746	554660365	/nfs/dbraw/zinc/66/03/65/554660365.db2.gz	OZRRINYDUOMJPV-JOCHJYFZSA-N	0	2	559.413	3.242	50	30		KGEALN
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000101162749	554660264	/nfs/dbraw/zinc/66/02/64/554660264.db2.gz	OZRRINYDUOMJPV-QFIPXVFZSA-N	0	2	559.413	3.242	50	30		KGEALN
COc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000101162755	554660258	/nfs/dbraw/zinc/66/02/58/554660258.db2.gz	VOCOURLJFQPXBA-JOCHJYFZSA-N	0	2	531.403	3.464	50	30		KGEALN
COc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000101162757	554660302	/nfs/dbraw/zinc/66/03/02/554660302.db2.gz	VOCOURLJFQPXBA-QFIPXVFZSA-N	0	2	531.403	3.464	50	30		KGEALN
COc1cc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	ZINC000101162759	554660277	/nfs/dbraw/zinc/66/02/77/554660277.db2.gz	SKEPIVYGBUDMSP-HSZRJFAPSA-N	0	2	591.455	3.481	50	30		KGEALN
COc1cc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	ZINC000101162761	554660360	/nfs/dbraw/zinc/66/03/60/554660360.db2.gz	SKEPIVYGBUDMSP-QHCPKHFHSA-N	0	2	591.455	3.481	50	30		KGEALN
COc1cccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000101162763	554660281	/nfs/dbraw/zinc/66/02/81/554660281.db2.gz	MBWPGJKBXLYOPR-JOCHJYFZSA-N	0	2	531.403	3.464	50	30		KGEALN
COc1cccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000101162765	554660316	/nfs/dbraw/zinc/66/03/16/554660316.db2.gz	MBWPGJKBXLYOPR-QFIPXVFZSA-N	0	2	531.403	3.464	50	30		KGEALN
O=C1c2ccccc2C2=C1[C@H](c1cc(Br)c(O)c(Br)c1)c1c(=O)[nH]c(=O)[nH]c1N2	ZINC000102055880	554872928	/nfs/dbraw/zinc/87/29/28/554872928.db2.gz	GZIYTCPZOCZBQY-LBPRGKRZSA-N	0	2	517.133	3.459	50	30		KGEALN
O=C1c2ccccc2C2=C1[C@@H](c1cc(Br)c(O)c(Br)c1)c1c(=O)[nH]c(=O)[nH]c1N2	ZINC000102055884	554872908	/nfs/dbraw/zinc/87/29/08/554872908.db2.gz	GZIYTCPZOCZBQY-GFCCVEGCSA-N	0	2	517.133	3.459	50	30		KGEALN
C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102641877	554990748	/nfs/dbraw/zinc/99/07/48/554990748.db2.gz	UZIZUGNTJDITFC-HUPAGYGUSA-N	0	2	505.615	3.220	50	30		KGEALN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102641877	554990747	/nfs/dbraw/zinc/99/07/47/554990747.db2.gz	UZIZUGNTJDITFC-HUPAGYGUSA-N	0	2	505.615	3.220	50	30		KGEALN
C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102641879	554990691	/nfs/dbraw/zinc/99/06/91/554990691.db2.gz	UZIZUGNTJDITFC-NKHPTUSLSA-N	0	2	505.615	3.220	50	30		KGEALN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102641879	554990687	/nfs/dbraw/zinc/99/06/87/554990687.db2.gz	UZIZUGNTJDITFC-NKHPTUSLSA-N	0	2	505.615	3.220	50	30		KGEALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)s1	ZINC000102955672	555173711	/nfs/dbraw/zinc/17/37/11/555173711.db2.gz	WCPRYFJFPLYMOA-UHFFFAOYSA-N	0	2	553.651	3.254	50	30		KGEALN
N#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000103115089	555287556	/nfs/dbraw/zinc/28/75/56/555287556.db2.gz	DSURJCZRHSJFEU-UHFFFAOYSA-N	0	2	566.548	3.270	50	30		KGEALN
CC(C)(C)OC(=O)N[C@@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000150338765	571457114	/nfs/dbraw/zinc/45/71/14/571457114.db2.gz	HAKDQDAGZLXYNM-QHCPKHFHSA-N	0	2	639.662	3.476	50	30		KGEALN
Oc1ccc(C=Nn2nc3c(n2)C(=NNc2ccccc2)c2nn(N=Cc4ccc(O)cc4O)nc2C3=NNc2ccccc2)c(O)c1	ZINC000150512863	1060025843	/nfs/dbraw/zinc/02/58/43/1060025843.db2.gz	GJDPVIFOHMNGGL-CRIOPQGYSA-N	0	2	640.624	3.499	50	30		KGEALN
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(O)=CC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	ZINC000198713994	571568672	/nfs/dbraw/zinc/56/86/72/571568672.db2.gz	CAXWSJNSVZLXRH-UHFFFAOYSA-N	0	2	508.446	3.465	50	30		KGEALN
COC(=O)CCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c(O)c4C)C2=O)C1=O)C3=O	ZINC000245240045	572213456	/nfs/dbraw/zinc/21/34/56/572213456.db2.gz	KCHFEPWTGHIDQO-GGHIIEEOSA-N	0	2	796.867	3.111	50	30		KGEALN
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N/N=Cc3cccc(Br)c3)NC2=O)cc1OC	ZINC000245284018	1060002560	/nfs/dbraw/zinc/00/25/60/1060002560.db2.gz	PSQXJLJUWISQFR-IBGZPJMESA-N	0	2	519.421	3.137	50	30		KGEALN
COc1ccc(CCNC(=O)CC2S/C(=N/N=Cc3cccc(Br)c3)NC2=O)cc1OC	ZINC000245284018	1060002512	/nfs/dbraw/zinc/00/25/12/1060002512.db2.gz	PSQXJLJUWISQFR-IBGZPJMESA-N	0	2	519.421	3.137	50	30		KGEALN
COc1ccc(CCNC(=O)C[C@H]2S/C(=N/N=Cc3cccc(Br)c3)NC2=O)cc1OC	ZINC000245284019	1060002599	/nfs/dbraw/zinc/00/25/99/1060002599.db2.gz	PSQXJLJUWISQFR-LJQANCHMSA-N	0	2	519.421	3.137	50	30		KGEALN
COc1ccc(CCNC(=O)CC2S/C(=N/N=Cc3cccc(Br)c3)NC2=O)cc1OC	ZINC000245284019	1060002581	/nfs/dbraw/zinc/00/25/81/1060002581.db2.gz	PSQXJLJUWISQFR-LJQANCHMSA-N	0	2	519.421	3.137	50	30		KGEALN
Oc1c(Br)cc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	ZINC000252621417	572269685	/nfs/dbraw/zinc/26/96/85/572269685.db2.gz	MYCGGPJWWUJILY-UHFFFAOYSA-N	0	2	541.248	3.375	50	30		KGEALN
COc1cc(C(=O)N=C(N)c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)cc(OC)c1OC	ZINC000253495706	572291660	/nfs/dbraw/zinc/29/16/60/572291660.db2.gz	OEHDYTHPZLDSNN-UHFFFAOYSA-N	0	2	528.606	3.298	50	30		KGEALN
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c[nH+]5)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253499822	572293926	/nfs/dbraw/zinc/29/39/26/572293926.db2.gz	OUUKRAIZMNAQPJ-BZTFBVSFSA-N	0	2	522.646	3.221	50	30		KGEALN
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH+]c[nH]5)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253499822	572293925	/nfs/dbraw/zinc/29/39/25/572293925.db2.gz	OUUKRAIZMNAQPJ-BZTFBVSFSA-N	0	2	522.646	3.221	50	30		KGEALN
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253499823	572293917	/nfs/dbraw/zinc/29/39/17/572293917.db2.gz	OUUKRAIZMNAQPJ-UJEGBGJZSA-N	0	2	522.646	3.221	50	30		KGEALN
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH+]c[nH]5)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253499823	572293916	/nfs/dbraw/zinc/29/39/16/572293916.db2.gz	OUUKRAIZMNAQPJ-UJEGBGJZSA-N	0	2	522.646	3.221	50	30		KGEALN
COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1	ZINC000254838253	1060017582	/nfs/dbraw/zinc/01/75/82/1060017582.db2.gz	ARJGWJKMSSGNCW-UHFFFAOYSA-N	0	2	515.460	3.487	50	30		KGEALN
COc1ccccc1NS(=O)(=O)c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1	ZINC000254838253	1060017562	/nfs/dbraw/zinc/01/75/62/1060017562.db2.gz	ARJGWJKMSSGNCW-UHFFFAOYSA-N	0	2	515.460	3.487	50	30		KGEALN
COCc1nc([C@@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1	ZINC000263584982	572116044	/nfs/dbraw/zinc/11/60/44/572116044.db2.gz	CRLHPHNFFFRTHA-ANAIWDQCSA-N	0	2	574.590	3.221	50	30		KGEALN
COCc1n[nH]c([C@@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)c2ccc(OC)cc2)n1	ZINC000263584982	572116042	/nfs/dbraw/zinc/11/60/42/572116042.db2.gz	CRLHPHNFFFRTHA-ANAIWDQCSA-N	0	2	574.590	3.221	50	30		KGEALN
COCc1nc([C@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1	ZINC000263584983	572115975	/nfs/dbraw/zinc/11/59/75/572115975.db2.gz	CRLHPHNFFFRTHA-GEUQJMIJSA-N	0	2	574.590	3.221	50	30		KGEALN
COCc1n[nH]c([C@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)c2ccc(OC)cc2)n1	ZINC000263584983	572115973	/nfs/dbraw/zinc/11/59/73/572115973.db2.gz	CRLHPHNFFFRTHA-GEUQJMIJSA-N	0	2	574.590	3.221	50	30		KGEALN
COCc1nc([C@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1	ZINC000888089016	1059125008	/nfs/dbraw/zinc/12/50/08/1059125008.db2.gz	CRLHPHNFFFRTHA-GDHOLMOTSA-N	0	2	574.590	3.221	50	30		KGEALN
COCc1n[nH]c([C@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@]3(C)C2=O)c2ccc(OC)cc2)n1	ZINC000888089016	1059124995	/nfs/dbraw/zinc/12/49/95/1059124995.db2.gz	CRLHPHNFFFRTHA-GDHOLMOTSA-N	0	2	574.590	3.221	50	30		KGEALN
COCc1nc([C@@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1	ZINC000888089017	1059126023	/nfs/dbraw/zinc/12/60/23/1059126023.db2.gz	CRLHPHNFFFRTHA-YTQKFQIISA-N	0	2	574.590	3.221	50	30		KGEALN
COCc1n[nH]c([C@@H](NC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@]3(C)C2=O)c2ccc(OC)cc2)n1	ZINC000888089017	1059126018	/nfs/dbraw/zinc/12/60/18/1059126018.db2.gz	CRLHPHNFFFRTHA-YTQKFQIISA-N	0	2	574.590	3.221	50	30		KGEALN