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 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