smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@H](COc1cccc(C[NH2+]Cc2[nH]nc3c2CCC3)c1)C[NH+]1CCOCC1 ZINC000012305185 204394025 /nfs/dbraw/zinc/39/40/25/204394025.db2.gz STINKVKFCFBDFR-KRWDZBQOSA-N 2 2 386.496 1.260 10 0 GDAELP Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCC([NH+]3CCCC3)CC2)cc1 ZINC000011817317 204353701 /nfs/dbraw/zinc/35/37/01/204353701.db2.gz QPXNWTFGZFRCCJ-NRFANRHFSA-N 2 2 398.551 1.772 10 0 GDAELP Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCC([NH+]3CCCC3)CC2)cc1 ZINC000011817317 204353702 /nfs/dbraw/zinc/35/37/02/204353702.db2.gz QPXNWTFGZFRCCJ-NRFANRHFSA-N 2 2 398.551 1.772 10 0 GDAELP C[C@@]([NH3+])(C(=O)N1CC[C@H]([NH+]2CCOCC2)C1)c1ccc(Br)cc1 ZINC000261799528 531099032 /nfs/dbraw/zinc/09/90/32/531099032.db2.gz QTKZGSHNWQOFCW-RDJZCZTQSA-N 2 2 382.302 1.556 10 0 GDAELP O=C(Nc1cc(N2CCOCC2)c(Br)c[nH+]1)N[C@@H]1CCCC[NH2+]C1 ZINC000333102050 532219386 /nfs/dbraw/zinc/21/93/86/532219386.db2.gz AWJHEFPOJGCZMJ-GFCCVEGCSA-N 2 2 398.305 1.944 10 0 GDAELP COc1cc(C[NH2+]CC[NH2+]CCO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000022937290 570338602 /nfs/dbraw/zinc/33/86/02/570338602.db2.gz RWOKQYAPBZYODH-UHFFFAOYSA-N 2 2 387.480 1.693 10 0 GDAELP CC1CC[NH+]([C@@H](CNC(=O)[C@H]([NH3+])CCS(C)(=O)=O)c2cccs2)CC1 ZINC000236721485 531039653 /nfs/dbraw/zinc/03/96/53/531039653.db2.gz RIFNKYKNHFOUQY-CABCVRRESA-N 2 2 387.571 1.399 10 0 GDAELP CC(C)=CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012713732 570967252 /nfs/dbraw/zinc/96/72/52/570967252.db2.gz KWRSERCCOCKUBZ-QGZVFWFLSA-N 2 2 378.561 1.911 10 0 GDAELP CC(C)=CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012713732 570967254 /nfs/dbraw/zinc/96/72/54/570967254.db2.gz KWRSERCCOCKUBZ-QGZVFWFLSA-N 2 2 378.561 1.911 10 0 GDAELP O=S(=O)(NCC[NH2+]C1CC[NH+](Cc2cccnc2)CC1)c1cccs1 ZINC000181532281 530785877 /nfs/dbraw/zinc/78/58/77/530785877.db2.gz PTGATNQTXWBLNX-UHFFFAOYSA-N 2 2 380.539 1.676 10 0 GDAELP CN(C)c1cc(NC(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)[nH+]cc1Br ZINC000333248118 532227150 /nfs/dbraw/zinc/22/71/50/532227150.db2.gz CCGNLYSBXYKMSG-GFCCVEGCSA-N 2 2 397.321 1.422 10 0 GDAELP Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC([NH+]3CCCC3)CC2)cc1 ZINC000011817318 204353981 /nfs/dbraw/zinc/35/39/81/204353981.db2.gz QPXNWTFGZFRCCJ-OAQYLSRUSA-N 2 2 398.551 1.772 10 0 GDAELP Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC([NH+]3CCCC3)CC2)cc1 ZINC000011817318 204353987 /nfs/dbraw/zinc/35/39/87/204353987.db2.gz QPXNWTFGZFRCCJ-OAQYLSRUSA-N 2 2 398.551 1.772 10 0 GDAELP O=C1C[N@H+](Cc2ccc(OC[C@@H](O)C[NH+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933054 204362753 /nfs/dbraw/zinc/36/27/53/204362753.db2.gz CQIOJHIYJPOBHC-NRFANRHFSA-N 2 2 395.503 1.416 10 0 GDAELP O=C1C[N@@H+](Cc2ccc(OC[C@@H](O)C[NH+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933054 204362757 /nfs/dbraw/zinc/36/27/57/204362757.db2.gz CQIOJHIYJPOBHC-NRFANRHFSA-N 2 2 395.503 1.416 10 0 GDAELP O=C1C[NH+](Cc2ccc(OC[C@@H](O)C[N@@H+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933054 204362758 /nfs/dbraw/zinc/36/27/58/204362758.db2.gz CQIOJHIYJPOBHC-NRFANRHFSA-N 2 2 395.503 1.416 10 0 GDAELP O=C1C[NH+](Cc2ccc(OC[C@@H](O)C[N@H+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933054 204362761 /nfs/dbraw/zinc/36/27/61/204362761.db2.gz CQIOJHIYJPOBHC-NRFANRHFSA-N 2 2 395.503 1.416 10 0 GDAELP C[N@H+](CC(=O)N1CCC2(CC1)c1ccccc1[C@@H]([NH3+])[C@@H]2O)Cc1ccncc1 ZINC000072138868 205309461 /nfs/dbraw/zinc/30/94/61/205309461.db2.gz VNQBNUKUQFYUTB-RTWAWAEBSA-N 2 2 380.492 1.448 10 0 GDAELP C[N@@H+](CC(=O)N1CCC2(CC1)c1ccccc1[C@@H]([NH3+])[C@@H]2O)Cc1ccncc1 ZINC000072138868 205309464 /nfs/dbraw/zinc/30/94/64/205309464.db2.gz VNQBNUKUQFYUTB-RTWAWAEBSA-N 2 2 380.492 1.448 10 0 GDAELP C[C@@H]1C[NH2+]CCN1C(=O)Nc1cc(N2CCOCC2)c(Br)c[nH+]1 ZINC000333294100 532228831 /nfs/dbraw/zinc/22/88/31/532228831.db2.gz JPOFNWREXQJVRA-LLVKDONJSA-N 2 2 384.278 1.506 10 0 GDAELP O[C@H](COc1cccc(Br)c1)C[N@@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000246979024 531070919 /nfs/dbraw/zinc/07/09/19/531070919.db2.gz SGNKEWANDQARQN-RDJZCZTQSA-N 2 2 399.329 1.843 10 0 GDAELP O[C@H](COc1cccc(Br)c1)C[N@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000246979024 531070921 /nfs/dbraw/zinc/07/09/21/531070921.db2.gz SGNKEWANDQARQN-RDJZCZTQSA-N 2 2 399.329 1.843 10 0 GDAELP O=C(C[N@@H+]1CCS[C@@H]2COCC[C@H]21)N1CC[NH+](Cc2cccs2)CC1 ZINC000246965560 531071155 /nfs/dbraw/zinc/07/11/55/531071155.db2.gz NHCMIBNEKAGJIY-IAGOWNOFSA-N 2 2 381.567 1.599 10 0 GDAELP O=C(C[N@H+]1CCS[C@@H]2COCC[C@H]21)N1CC[NH+](Cc2cccs2)CC1 ZINC000246965560 531071158 /nfs/dbraw/zinc/07/11/58/531071158.db2.gz NHCMIBNEKAGJIY-IAGOWNOFSA-N 2 2 381.567 1.599 10 0 GDAELP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CC[NH2+][C@@H](c3ccccc3)C2)nc1 ZINC000065256125 136161993 /nfs/dbraw/zinc/16/19/93/136161993.db2.gz XLCKRBIAPZOFBH-HXUWFJFHSA-N 2 2 395.507 1.295 10 0 GDAELP C[C@]([NH3+])(C(=O)N1CC[C@H]([NH+]2CCOCC2)C1)c1ccc(Br)cc1 ZINC000261799526 531099539 /nfs/dbraw/zinc/09/95/39/531099539.db2.gz QTKZGSHNWQOFCW-DOTOQJQBSA-N 2 2 382.302 1.556 10 0 GDAELP COc1ccc(-n2ncc([C@H]3[NH2+][C@](CO)(CCO)[C@H]4C[N@H+](C)C[C@H]43)c2C)cc1 ZINC000065508547 205236408 /nfs/dbraw/zinc/23/64/08/205236408.db2.gz DFKLRJCITUHOIE-MHTWAQMVSA-N 2 2 386.496 1.125 10 0 GDAELP COc1ccc(-n2ncc([C@H]3[NH2+][C@](CO)(CCO)[C@H]4C[N@@H+](C)C[C@H]43)c2C)cc1 ZINC000065508547 205236411 /nfs/dbraw/zinc/23/64/11/205236411.db2.gz DFKLRJCITUHOIE-MHTWAQMVSA-N 2 2 386.496 1.125 10 0 GDAELP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CC[NH2+][C@H](c3ccccc3)C2)nc1 ZINC000065256124 136162044 /nfs/dbraw/zinc/16/20/44/136162044.db2.gz XLCKRBIAPZOFBH-FQEVSTJZSA-N 2 2 395.507 1.295 10 0 GDAELP Cc1cc(C)n(C(=O)C2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)n1 ZINC000067172746 136164391 /nfs/dbraw/zinc/16/43/91/136164391.db2.gz KEVSRPOLSAKDLY-UHFFFAOYSA-N 2 2 383.500 1.599 10 0 GDAELP Cc1c([C@H]2[C@H](C[NH2+]C3CCN(c4cccc[nH+]4)CC3)CC(=O)N2C)cnn1C ZINC000328618693 206233113 /nfs/dbraw/zinc/23/31/13/206233113.db2.gz DXMTTWOVDNRFAL-HRAATJIYSA-N 2 2 382.512 1.902 10 0 GDAELP Cc1[nH+]ccn1-c1cc(NCCNS(=O)(=O)c2ccc(F)cc2)[nH+]cn1 ZINC000082230295 208084653 /nfs/dbraw/zinc/08/46/53/208084653.db2.gz JQAFZRKHZKUXKO-UHFFFAOYSA-N 2 2 376.417 1.500 10 0 GDAELP CC(C)[N@@H+]1CCn2nc(C(=O)N3CCCC[C@@H]3CC[NH+]3CCOCC3)cc2C1 ZINC000065502287 570771033 /nfs/dbraw/zinc/77/10/33/570771033.db2.gz ZIVVFUDCWOHKRS-GOSISDBHSA-N 2 2 389.544 1.824 10 0 GDAELP CC(C)[N@H+]1CCn2nc(C(=O)N3CCCC[C@@H]3CC[NH+]3CCOCC3)cc2C1 ZINC000065502287 570771035 /nfs/dbraw/zinc/77/10/35/570771035.db2.gz ZIVVFUDCWOHKRS-GOSISDBHSA-N 2 2 389.544 1.824 10 0 GDAELP CC[N@@H+]1CCC[C@@H](C[NH+](C)Cc2cc(=O)n3nccc3[nH]2)[C@@H]1c1cnn(C)c1 ZINC000583622205 570802439 /nfs/dbraw/zinc/80/24/39/570802439.db2.gz ZBIOUZUTZVWFAG-MGPUTAFESA-N 2 2 383.500 1.661 10 0 GDAELP CC[N@H+]1CCC[C@@H](C[NH+](C)Cc2cc(=O)n3nccc3[nH]2)[C@@H]1c1cnn(C)c1 ZINC000583622205 570802441 /nfs/dbraw/zinc/80/24/41/570802441.db2.gz ZBIOUZUTZVWFAG-MGPUTAFESA-N 2 2 383.500 1.661 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@H+](C)Cc2cc(=O)n3nccc3[nH]2)[C@@H]1c1cnn(C)c1 ZINC000583622205 570802444 /nfs/dbraw/zinc/80/24/44/570802444.db2.gz ZBIOUZUTZVWFAG-MGPUTAFESA-N 2 2 383.500 1.661 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@@H+](C)Cc2cc(=O)n3nccc3[nH]2)[C@@H]1c1cnn(C)c1 ZINC000583622205 570802446 /nfs/dbraw/zinc/80/24/46/570802446.db2.gz ZBIOUZUTZVWFAG-MGPUTAFESA-N 2 2 383.500 1.661 10 0 GDAELP COc1c(Br)cc(Br)cc1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000263210055 531140596 /nfs/dbraw/zinc/14/05/96/531140596.db2.gz KEIJXVLIUYCDGW-BXKDBHETSA-N 2 2 394.107 1.890 10 0 GDAELP Nc1nc(N)c2cc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)ccc2[nH+]1 ZINC000029465466 206303748 /nfs/dbraw/zinc/30/37/48/206303748.db2.gz DLJDKAQKWACKIC-UHFFFAOYSA-N 2 2 390.513 1.433 10 0 GDAELP CC[N@@H+]1CCC[C@@H](C[NH+](C)CC(=O)N2C[C@@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651972 206238412 /nfs/dbraw/zinc/23/84/12/206238412.db2.gz WFJUKTLAJPHHAV-TWFHAPMSSA-N 2 2 391.560 1.761 10 0 GDAELP CC[N@H+]1CCC[C@@H](C[NH+](C)CC(=O)N2C[C@@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651972 206238417 /nfs/dbraw/zinc/23/84/17/206238417.db2.gz WFJUKTLAJPHHAV-TWFHAPMSSA-N 2 2 391.560 1.761 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@H+](C)CC(=O)N2C[C@@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651972 206238418 /nfs/dbraw/zinc/23/84/18/206238418.db2.gz WFJUKTLAJPHHAV-TWFHAPMSSA-N 2 2 391.560 1.761 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@@H+](C)CC(=O)N2C[C@@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651972 206238424 /nfs/dbraw/zinc/23/84/24/206238424.db2.gz WFJUKTLAJPHHAV-TWFHAPMSSA-N 2 2 391.560 1.761 10 0 GDAELP CC[N@@H+]1CCC[C@@H](C[NH+](C)CC(=O)N2C[C@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651970 206238581 /nfs/dbraw/zinc/23/85/81/206238581.db2.gz WFJUKTLAJPHHAV-RYLXDESZSA-N 2 2 391.560 1.761 10 0 GDAELP CC[N@H+]1CCC[C@@H](C[NH+](C)CC(=O)N2C[C@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651970 206238582 /nfs/dbraw/zinc/23/85/82/206238582.db2.gz WFJUKTLAJPHHAV-RYLXDESZSA-N 2 2 391.560 1.761 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@H+](C)CC(=O)N2C[C@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651970 206238587 /nfs/dbraw/zinc/23/85/87/206238587.db2.gz WFJUKTLAJPHHAV-RYLXDESZSA-N 2 2 391.560 1.761 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@@H+](C)CC(=O)N2C[C@H](C)O[C@@H](C)C2)[C@@H]1c1cnn(C)c1 ZINC000328651970 206238590 /nfs/dbraw/zinc/23/85/90/206238590.db2.gz WFJUKTLAJPHHAV-RYLXDESZSA-N 2 2 391.560 1.761 10 0 GDAELP O=C1CC2(CN1)CC[NH+](Cc1cc3n(n1)CCC[N@H+](C[C@@H]1CCCO1)C3)CC2 ZINC000072156595 207981331 /nfs/dbraw/zinc/98/13/31/207981331.db2.gz BMJLTAGMOCBPBT-IBGZPJMESA-N 2 2 387.528 1.370 10 0 GDAELP O=C1CC2(CN1)CC[NH+](Cc1cc3n(n1)CCC[N@@H+](C[C@@H]1CCCO1)C3)CC2 ZINC000072156595 207981333 /nfs/dbraw/zinc/98/13/33/207981333.db2.gz BMJLTAGMOCBPBT-IBGZPJMESA-N 2 2 387.528 1.370 10 0 GDAELP CCOc1cc(C[NH2+]CC[NH2+]CCO)ccc1Oc1nnnn1-c1ccccc1 ZINC000022937065 207264848 /nfs/dbraw/zinc/26/48/48/207264848.db2.gz PLEGHYXBKVBKGI-UHFFFAOYSA-N 2 2 398.467 1.525 10 0 GDAELP CC(C)[N@@H+]1CCn2nc(C(=O)N3CCCC[C@H]3CC[NH+]3CCOCC3)cc2C1 ZINC000065502292 570771094 /nfs/dbraw/zinc/77/10/94/570771094.db2.gz ZIVVFUDCWOHKRS-SFHVURJKSA-N 2 2 389.544 1.824 10 0 GDAELP CC(C)[N@H+]1CCn2nc(C(=O)N3CCCC[C@H]3CC[NH+]3CCOCC3)cc2C1 ZINC000065502292 570771096 /nfs/dbraw/zinc/77/10/96/570771096.db2.gz ZIVVFUDCWOHKRS-SFHVURJKSA-N 2 2 389.544 1.824 10 0 GDAELP CN(C)c1cc(NC(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)[nH+]cc1Br ZINC000333248119 532226903 /nfs/dbraw/zinc/22/69/03/532226903.db2.gz CCGNLYSBXYKMSG-LBPRGKRZSA-N 2 2 397.321 1.422 10 0 GDAELP CC[N@@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(C[NH2+]C3CCCC3)cc2)C1 ZINC000098178636 208369463 /nfs/dbraw/zinc/36/94/63/208369463.db2.gz BSPPUDNLMKGBLY-GOSISDBHSA-N 2 2 381.542 1.718 10 0 GDAELP CC[N@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(C[NH2+]C3CCCC3)cc2)C1 ZINC000098178636 208369470 /nfs/dbraw/zinc/36/94/70/208369470.db2.gz BSPPUDNLMKGBLY-GOSISDBHSA-N 2 2 381.542 1.718 10 0 GDAELP CC[N@@H+]1CCC[C@@H](C[NH+](C)CCN2C(=O)NC(C)(C)C2=O)[C@@H]1c1cnn(C)c1 ZINC000328654431 206238349 /nfs/dbraw/zinc/23/83/49/206238349.db2.gz XKTIJUDSKNAUMY-DOTOQJQBSA-N 2 2 390.532 1.660 10 0 GDAELP CC[N@H+]1CCC[C@@H](C[NH+](C)CCN2C(=O)NC(C)(C)C2=O)[C@@H]1c1cnn(C)c1 ZINC000328654431 206238353 /nfs/dbraw/zinc/23/83/53/206238353.db2.gz XKTIJUDSKNAUMY-DOTOQJQBSA-N 2 2 390.532 1.660 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@H+](C)CCN2C(=O)NC(C)(C)C2=O)[C@@H]1c1cnn(C)c1 ZINC000328654431 206238356 /nfs/dbraw/zinc/23/83/56/206238356.db2.gz XKTIJUDSKNAUMY-DOTOQJQBSA-N 2 2 390.532 1.660 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@@H+](C)CCN2C(=O)NC(C)(C)C2=O)[C@@H]1c1cnn(C)c1 ZINC000328654431 206238360 /nfs/dbraw/zinc/23/83/60/206238360.db2.gz XKTIJUDSKNAUMY-DOTOQJQBSA-N 2 2 390.532 1.660 10 0 GDAELP COc1cccc(C[N@@H+]2CCc3c(cc(C(=O)N4CC[NH+](C)CC4)n3C)C2)c1 ZINC000065210950 570730313 /nfs/dbraw/zinc/73/03/13/570730313.db2.gz RMIKJUIYGILACB-UHFFFAOYSA-N 2 2 382.508 1.980 10 0 GDAELP COc1cccc(C[N@H+]2CCc3c(cc(C(=O)N4CC[NH+](C)CC4)n3C)C2)c1 ZINC000065210950 570730318 /nfs/dbraw/zinc/73/03/18/570730318.db2.gz RMIKJUIYGILACB-UHFFFAOYSA-N 2 2 382.508 1.980 10 0 GDAELP COc1c(Br)cc(Br)cc1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000263210058 531140604 /nfs/dbraw/zinc/14/06/04/531140604.db2.gz KEIJXVLIUYCDGW-SKDRFNHKSA-N 2 2 394.107 1.890 10 0 GDAELP C[C@H]1CN(C(=O)Nc2cc(N3CCOCC3)c(Br)c[nH+]2)C[C@H]1[NH3+] ZINC000333307564 532228959 /nfs/dbraw/zinc/22/89/59/532228959.db2.gz LDXFBMSEOHATEQ-CMPLNLGQSA-N 2 2 384.278 1.492 10 0 GDAELP CC[N@@H+]1CCC[C@@H](C[NH+](C)CCCN2C(=O)CNC2=O)[C@@H]1c1cnn(C)c1 ZINC000328631371 209151067 /nfs/dbraw/zinc/15/10/67/209151067.db2.gz KLJLZQWKJGLREE-MAUKXSAKSA-N 2 2 376.505 1.271 10 0 GDAELP CC[N@H+]1CCC[C@@H](C[NH+](C)CCCN2C(=O)CNC2=O)[C@@H]1c1cnn(C)c1 ZINC000328631371 209151070 /nfs/dbraw/zinc/15/10/70/209151070.db2.gz KLJLZQWKJGLREE-MAUKXSAKSA-N 2 2 376.505 1.271 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@H+](C)CCCN2C(=O)CNC2=O)[C@@H]1c1cnn(C)c1 ZINC000328631371 209151073 /nfs/dbraw/zinc/15/10/73/209151073.db2.gz KLJLZQWKJGLREE-MAUKXSAKSA-N 2 2 376.505 1.271 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@@H+](C)CCCN2C(=O)CNC2=O)[C@@H]1c1cnn(C)c1 ZINC000328631371 209151075 /nfs/dbraw/zinc/15/10/75/209151075.db2.gz KLJLZQWKJGLREE-MAUKXSAKSA-N 2 2 376.505 1.271 10 0 GDAELP Nc1c(-n2cc[nH+]c2)ncnc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000040799498 132407606 /nfs/dbraw/zinc/40/76/06/132407606.db2.gz LPKJPCFLNHNLTL-UHFFFAOYSA-N 2 2 379.424 1.295 10 0 GDAELP COCCN1C(=O)C[C@@H](C[NH2+]Cc2cccc3[nH+]ccn32)[C@@H]1c1cnn(C)c1 ZINC000275323901 570690528 /nfs/dbraw/zinc/69/05/28/570690528.db2.gz PLJSNEFPHKWNLT-MGPUTAFESA-N 2 2 382.468 1.394 10 0 GDAELP COc1c(Br)cc(Br)cc1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000263210057 531140429 /nfs/dbraw/zinc/14/04/29/531140429.db2.gz KEIJXVLIUYCDGW-JOYOIKCWSA-N 2 2 394.107 1.890 10 0 GDAELP C[NH+](C)CCCNC(=O)CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+](C)C ZINC000011913306 570592335 /nfs/dbraw/zinc/59/23/35/570592335.db2.gz MESQIVCBKTWWFY-VQTJNVASSA-N 3 2 375.561 1.682 10 0 GDAELP C[NH+](C)CCCNC(=O)CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+](C)C ZINC000011913306 570592337 /nfs/dbraw/zinc/59/23/37/570592337.db2.gz MESQIVCBKTWWFY-VQTJNVASSA-N 3 2 375.561 1.682 10 0 GDAELP C[C@]([NH3+])(C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1)c1ccc(Br)cc1 ZINC000261799527 531099212 /nfs/dbraw/zinc/09/92/12/531099212.db2.gz QTKZGSHNWQOFCW-NVXWUHKLSA-N 2 2 382.302 1.556 10 0 GDAELP C[C@H]1C[NH2+]CCN1C(=O)Nc1cc(N2CCOCC2)c(Br)c[nH+]1 ZINC000333294102 532229212 /nfs/dbraw/zinc/22/92/12/532229212.db2.gz JPOFNWREXQJVRA-NSHDSACASA-N 2 2 384.278 1.506 10 0 GDAELP CN(CCOc1ccc(Br)cc1)C(=O)C[N@H+]1C[C@H]2C[NH+](C)C[C@H]2C1 ZINC000193619255 530990940 /nfs/dbraw/zinc/99/09/40/530990940.db2.gz FJHWJHAQVYROLU-GASCZTMLSA-N 2 2 396.329 1.780 10 0 GDAELP CN(CCOc1ccc(Br)cc1)C(=O)C[N@@H+]1C[C@H]2C[NH+](C)C[C@H]2C1 ZINC000193619255 530990942 /nfs/dbraw/zinc/99/09/42/530990942.db2.gz FJHWJHAQVYROLU-GASCZTMLSA-N 2 2 396.329 1.780 10 0 GDAELP CN(CCOc1ccc(Br)cc1)C(=O)C[NH+]1C[C@H]2C[N@@H+](C)C[C@H]2C1 ZINC000193619255 530990947 /nfs/dbraw/zinc/99/09/47/530990947.db2.gz FJHWJHAQVYROLU-GASCZTMLSA-N 2 2 396.329 1.780 10 0 GDAELP CN(CCOc1ccc(Br)cc1)C(=O)C[NH+]1C[C@H]2C[N@H+](C)C[C@H]2C1 ZINC000193619255 530990950 /nfs/dbraw/zinc/99/09/50/530990950.db2.gz FJHWJHAQVYROLU-GASCZTMLSA-N 2 2 396.329 1.780 10 0 GDAELP COc1ccc(C[N@@H+]2CCN(C3CC[NH+](C)CC3)[C@@H](CCO)C2)c(OC)c1C ZINC000020203805 210321182 /nfs/dbraw/zinc/32/11/82/210321182.db2.gz BFHBWEHIUZOWNJ-FQEVSTJZSA-N 2 2 391.556 1.975 10 0 GDAELP COc1ccc(C[N@H+]2CCN(C3CC[NH+](C)CC3)[C@@H](CCO)C2)c(OC)c1C ZINC000020203805 210321187 /nfs/dbraw/zinc/32/11/87/210321187.db2.gz BFHBWEHIUZOWNJ-FQEVSTJZSA-N 2 2 391.556 1.975 10 0 GDAELP COc1ccc(CN2CC[N@@H+](C3CC[NH+](C)CC3)[C@@H](CCO)C2)c(OC)c1C ZINC000020203805 210321190 /nfs/dbraw/zinc/32/11/90/210321190.db2.gz BFHBWEHIUZOWNJ-FQEVSTJZSA-N 2 2 391.556 1.975 10 0 GDAELP COc1ccc(CN2CC[N@H+](C3CC[NH+](C)CC3)[C@@H](CCO)C2)c(OC)c1C ZINC000020203805 210321195 /nfs/dbraw/zinc/32/11/95/210321195.db2.gz BFHBWEHIUZOWNJ-FQEVSTJZSA-N 2 2 391.556 1.975 10 0 GDAELP C[C@H]1CN(C(=O)Nc2cc(N3CCOCC3)c(Br)c[nH+]2)C[C@@H]1[NH3+] ZINC000333307566 532229273 /nfs/dbraw/zinc/22/92/73/532229273.db2.gz LDXFBMSEOHATEQ-JQWIXIFHSA-N 2 2 384.278 1.492 10 0 GDAELP C[C@@H]1CN(C(=O)Nc2cc(N3CCOCC3)c(Br)c[nH+]2)C[C@@H]1[NH3+] ZINC000333307570 532229286 /nfs/dbraw/zinc/22/92/86/532229286.db2.gz LDXFBMSEOHATEQ-PWSUYJOCSA-N 2 2 384.278 1.492 10 0 GDAELP COc1c(Br)cc(C[NH2+]CC[NH2+]CCO)cc1Br ZINC000020967600 530569773 /nfs/dbraw/zinc/56/97/73/530569773.db2.gz WFZFQXQFZILHOU-UHFFFAOYSA-N 2 2 382.096 1.892 10 0 GDAELP C[C@@]([NH3+])(C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1)c1ccc(Br)cc1 ZINC000261799529 531099329 /nfs/dbraw/zinc/09/93/29/531099329.db2.gz QTKZGSHNWQOFCW-WBVHZDCISA-N 2 2 382.302 1.556 10 0 GDAELP O[C@H](COc1cccc(Br)c1)C[N@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000172940861 530619812 /nfs/dbraw/zinc/61/98/12/530619812.db2.gz SGNKEWANDQARQN-WBVHZDCISA-N 2 2 399.329 1.843 10 0 GDAELP O=C1C[N@H+](Cc2ccc(OC[C@H](O)C[NH+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933053 221137345 /nfs/dbraw/zinc/13/73/45/221137345.db2.gz CQIOJHIYJPOBHC-OAQYLSRUSA-N 2 2 395.503 1.416 10 0 GDAELP O=C1C[N@@H+](Cc2ccc(OC[C@H](O)C[NH+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933053 221137347 /nfs/dbraw/zinc/13/73/47/221137347.db2.gz CQIOJHIYJPOBHC-OAQYLSRUSA-N 2 2 395.503 1.416 10 0 GDAELP O=C1C[NH+](Cc2ccc(OC[C@H](O)C[N@@H+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933053 221137348 /nfs/dbraw/zinc/13/73/48/221137348.db2.gz CQIOJHIYJPOBHC-OAQYLSRUSA-N 2 2 395.503 1.416 10 0 GDAELP O=C1C[NH+](Cc2ccc(OC[C@H](O)C[N@H+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933053 221137350 /nfs/dbraw/zinc/13/73/50/221137350.db2.gz CQIOJHIYJPOBHC-OAQYLSRUSA-N 2 2 395.503 1.416 10 0 GDAELP O=C(C[N@@H+]1CCS[C@H]2COCC[C@H]21)N1CC[NH+](Cc2cccs2)CC1 ZINC000246965573 531071491 /nfs/dbraw/zinc/07/14/91/531071491.db2.gz NHCMIBNEKAGJIY-SJORKVTESA-N 2 2 381.567 1.599 10 0 GDAELP O=C(C[N@H+]1CCS[C@H]2COCC[C@H]21)N1CC[NH+](Cc2cccs2)CC1 ZINC000246965573 531071495 /nfs/dbraw/zinc/07/14/95/531071495.db2.gz NHCMIBNEKAGJIY-SJORKVTESA-N 2 2 381.567 1.599 10 0 GDAELP [NH3+]C[C@@H]1CCCN1C(=O)Nc1cc(N2CCOCC2)c(Br)c[nH+]1 ZINC000333351498 532230962 /nfs/dbraw/zinc/23/09/62/532230962.db2.gz RNCDCPLBTDTAAN-NSHDSACASA-N 2 2 384.278 1.636 10 0 GDAELP CCn1cc[nH+]c1CN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000012304804 221177790 /nfs/dbraw/zinc/17/77/90/221177790.db2.gz XFKJWKHAZVXNFG-KRWDZBQOSA-N 2 2 375.517 1.632 10 0 GDAELP CCn1cc[nH+]c1CN(C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC1CCCCC1 ZINC000012304804 221177793 /nfs/dbraw/zinc/17/77/93/221177793.db2.gz XFKJWKHAZVXNFG-KRWDZBQOSA-N 2 2 375.517 1.632 10 0 GDAELP Cc1cc(C)n(-c2cc[nH+]c(N3CCC(C(=O)NCC[NH+]4CCCC4)CC3)n2)n1 ZINC000065240372 136161161 /nfs/dbraw/zinc/16/11/61/136161161.db2.gz STZDLAYMOFJYBF-UHFFFAOYSA-N 2 2 397.527 1.708 10 0 GDAELP O=C(Nc1cc(N2CCOCC2)c(Br)c[nH+]1)N[C@H]1CCCC[NH2+]C1 ZINC000333102051 532219362 /nfs/dbraw/zinc/21/93/62/532219362.db2.gz AWJHEFPOJGCZMJ-LBPRGKRZSA-N 2 2 398.305 1.944 10 0 GDAELP CC(C)=CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012713727 221221511 /nfs/dbraw/zinc/22/15/11/221221511.db2.gz KWRSERCCOCKUBZ-KRWDZBQOSA-N 2 2 378.561 1.911 10 0 GDAELP CC(C)=CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012713727 221221515 /nfs/dbraw/zinc/22/15/15/221221515.db2.gz KWRSERCCOCKUBZ-KRWDZBQOSA-N 2 2 378.561 1.911 10 0 GDAELP CN(C(=O)C1CC[NH+](CC(N)=O)CC1)[C@@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000011706607 221122770 /nfs/dbraw/zinc/12/27/70/221122770.db2.gz YBTHAMKHBCQJKF-GOSISDBHSA-N 2 2 390.503 1.446 10 0 GDAELP CN(C(=O)C1CC[NH+](CC(N)=O)CC1)[C@@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000011706607 221122772 /nfs/dbraw/zinc/12/27/72/221122772.db2.gz YBTHAMKHBCQJKF-GOSISDBHSA-N 2 2 390.503 1.446 10 0 GDAELP COc1ccc(C[NH+]2CCCCC2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000095497150 222332547 /nfs/dbraw/zinc/33/25/47/222332547.db2.gz APEBEWHZJUPGAV-IBGZPJMESA-N 2 2 377.529 1.668 10 0 GDAELP CC[N@@H+]1CCC[C@@H](C[NH+](C)CC(=O)Nc2cc(C)nn2C)[C@@H]1c1cnn(C)c1 ZINC000583622984 570801590 /nfs/dbraw/zinc/80/15/90/570801590.db2.gz FGAPTKSCTSBIGS-OXJNMPFZSA-N 2 2 387.532 1.806 10 0 GDAELP CC[N@H+]1CCC[C@@H](C[NH+](C)CC(=O)Nc2cc(C)nn2C)[C@@H]1c1cnn(C)c1 ZINC000583622984 570801593 /nfs/dbraw/zinc/80/15/93/570801593.db2.gz FGAPTKSCTSBIGS-OXJNMPFZSA-N 2 2 387.532 1.806 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@H+](C)CC(=O)Nc2cc(C)nn2C)[C@@H]1c1cnn(C)c1 ZINC000583622984 570801597 /nfs/dbraw/zinc/80/15/97/570801597.db2.gz FGAPTKSCTSBIGS-OXJNMPFZSA-N 2 2 387.532 1.806 10 0 GDAELP CC[NH+]1CCC[C@@H](C[N@@H+](C)CC(=O)Nc2cc(C)nn2C)[C@@H]1c1cnn(C)c1 ZINC000583622984 570801599 /nfs/dbraw/zinc/80/15/99/570801599.db2.gz FGAPTKSCTSBIGS-OXJNMPFZSA-N 2 2 387.532 1.806 10 0 GDAELP C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)cc1 ZINC000012199342 221166797 /nfs/dbraw/zinc/16/67/97/221166797.db2.gz RRLKEDQAEUQBHN-NHCUHLMSSA-N 3 2 377.529 1.019 10 0 GDAELP C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)cc1 ZINC000012199342 221166800 /nfs/dbraw/zinc/16/68/00/221166800.db2.gz RRLKEDQAEUQBHN-NHCUHLMSSA-N 3 2 377.529 1.019 10 0 GDAELP O[C@@H](COc1cccc(Br)c1)C[N@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000172940856 530619697 /nfs/dbraw/zinc/61/96/97/530619697.db2.gz SGNKEWANDQARQN-NVXWUHKLSA-N 2 2 399.329 1.843 10 0 GDAELP COc1c(Br)cc(Br)cc1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000263210056 531140743 /nfs/dbraw/zinc/14/07/43/531140743.db2.gz KEIJXVLIUYCDGW-CABZTGNLSA-N 2 2 394.107 1.890 10 0 GDAELP O[C@@H](COc1cccc(C[NH2+]Cc2[nH]nc3c2CCC3)c1)C[NH+]1CCOCC1 ZINC000012305183 221178026 /nfs/dbraw/zinc/17/80/26/221178026.db2.gz STINKVKFCFBDFR-QGZVFWFLSA-N 2 2 386.496 1.260 10 0 GDAELP O[C@@H](COc1cccc(Br)c1)C[N@@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000246979002 531071217 /nfs/dbraw/zinc/07/12/17/531071217.db2.gz SGNKEWANDQARQN-DOTOQJQBSA-N 2 2 399.329 1.843 10 0 GDAELP O[C@@H](COc1cccc(Br)c1)C[N@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000246979002 531071220 /nfs/dbraw/zinc/07/12/20/531071220.db2.gz SGNKEWANDQARQN-DOTOQJQBSA-N 2 2 399.329 1.843 10 0 GDAELP CN(C(=O)C1CC[NH+](CC(N)=O)CC1)[C@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000011706614 221122640 /nfs/dbraw/zinc/12/26/40/221122640.db2.gz YBTHAMKHBCQJKF-SFHVURJKSA-N 2 2 390.503 1.446 10 0 GDAELP CN(C(=O)C1CC[NH+](CC(N)=O)CC1)[C@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000011706614 221122644 /nfs/dbraw/zinc/12/26/44/221122644.db2.gz YBTHAMKHBCQJKF-SFHVURJKSA-N 2 2 390.503 1.446 10 0 GDAELP CC1CC[NH+]([C@H](CNC(=O)[C@H]([NH3+])CCS(C)(=O)=O)c2cccs2)CC1 ZINC000236727262 531039634 /nfs/dbraw/zinc/03/96/34/531039634.db2.gz RIFNKYKNHFOUQY-HUUCEWRRSA-N 2 2 387.571 1.399 10 0 GDAELP COc1cc(C[NH2+]CC[NH2+]CCO)ccc1Oc1nnnn1-c1ccccc1 ZINC000022937081 570338900 /nfs/dbraw/zinc/33/89/00/570338900.db2.gz GQUYEFNMQJGHPW-UHFFFAOYSA-N 2 2 384.440 1.135 10 0 GDAELP