smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000015445496 1068127046 /nfs/dbraw/zinc/12/70/46/1068127046.db2.gz ACCGJSOXPOIGOS-FQEVSTJZSA-N 1 1 463.604 0.338 20 30 JCEDMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000015445497 1068126938 /nfs/dbraw/zinc/12/69/38/1068126938.db2.gz ACCGJSOXPOIGOS-HXUWFJFHSA-N 1 1 463.604 0.338 20 30 JCEDMO N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000017358076 1069246215 /nfs/dbraw/zinc/24/62/15/1069246215.db2.gz OZNXZLXZRVIBJD-UHFFFAOYSA-N 1 1 455.540 0.297 20 30 JCEDMO C=CCNC(=O)CN1CC[NH+](CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 ZINC000023264892 1069886374 /nfs/dbraw/zinc/88/63/74/1069886374.db2.gz AUGBXJLMZLWSPA-UHFFFAOYSA-N 1 1 472.011 0.839 20 30 JCEDMO C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c1=O ZINC000023844853 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471.539 0.421 20 30 JCEDMO CCOc1ccc([N+](=O)[O-])cc1C=c1sc(=C(C#N)C(=O)N2CC[NH+](CC)CC2)n(CC)c1=O ZINC000500551457 1068099909 /nfs/dbraw/zinc/09/99/09/1068099909.db2.gz GUOJMIJSBGXMTE-UHFFFAOYSA-N 1 1 485.566 0.904 20 30 JCEDMO C[NH+]1CCN(C(=O)CCNC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)CC1 ZINC000501009951 1068274184 /nfs/dbraw/zinc/27/41/84/1068274184.db2.gz GQTBVCORCVZYIS-UHFFFAOYSA-N 1 1 456.526 0.861 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCCOC)cc3)c(=O)n2C2CC2)CC1 ZINC000501160789 1068284229 /nfs/dbraw/zinc/28/42/29/1068284229.db2.gz BEJXRUOVDWIPBF-UHFFFAOYSA-N 1 1 482.606 0.937 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCCOC)cc3)c(=O)n2C)CC1 ZINC000501177024 1068285318 /nfs/dbraw/zinc/28/53/18/1068285318.db2.gz UXUIFPSEIDOTCS-UHFFFAOYSA-N 1 1 456.568 0.139 20 30 JCEDMO CCn1c(=O)c(=Cc2ccc(OCCOC)cc2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000501221836 1068286671 /nfs/dbraw/zinc/28/66/71/1068286671.db2.gz NLVWTSUQMPVBBS-UHFFFAOYSA-N 1 1 470.595 0.622 20 30 JCEDMO C=CCn1c(=O)c(=Cc2ccc(OCCOC)cc2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000501243600 1068288413 /nfs/dbraw/zinc/28/84/13/1068288413.db2.gz IDMPRZFNFPKNEU-UHFFFAOYSA-N 1 1 482.606 0.788 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3F)c(=O)n2CCCC(=O)OC)CC1 ZINC000501742720 1068320658 /nfs/dbraw/zinc/32/06/58/1068320658.db2.gz DBRWDCFJPIBORZ-UHFFFAOYSA-N 1 1 486.569 0.669 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(F)c3)c(=O)n2CCCC(=O)OC)CC1 ZINC000501761152 1068323334 /nfs/dbraw/zinc/32/33/34/1068323334.db2.gz APBHGWLAXMTBQS-UHFFFAOYSA-N 1 1 486.569 0.669 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccsc3)c(=O)n2CCCC(=O)OC)CC1 ZINC000501761444 1068323248 /nfs/dbraw/zinc/32/32/48/1068323248.db2.gz GRMWCWOHPRBWOU-UHFFFAOYSA-N 1 1 474.608 0.592 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C)cc3)c(=O)n2CCCC(=O)OC)CC1 ZINC000501762154 1068323965 /nfs/dbraw/zinc/32/39/65/1068323965.db2.gz LGLOWZKVYACNMS-UHFFFAOYSA-N 1 1 482.606 0.839 20 30 JCEDMO 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CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C)o3)c(=O)n2-c2ccc(C(N)=O)cc2)CC1 ZINC000608828094 1067762264 /nfs/dbraw/zinc/76/22/64/1067762264.db2.gz FQYXAPRLMJBHKF-UHFFFAOYSA-N 1 1 491.573 0.567 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccncc3)c(=O)n2-c2ccc(C(N)=O)cc2)CC1 ZINC000608828306 1067762183 /nfs/dbraw/zinc/76/21/83/1067762183.db2.gz NRDMYECKKAOGSY-UHFFFAOYSA-N 1 1 488.573 0.060 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccsc3)c(=O)n2-c2ccc(C(N)=O)cc2)CC1 ZINC000608828429 1067712402 /nfs/dbraw/zinc/71/24/02/1067712402.db2.gz SWOIWDNIATUVSD-UHFFFAOYSA-N 1 1 493.614 0.727 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2-c2ccc(OC)c(F)c2)CC1 ZINC000608828443 1067761531 /nfs/dbraw/zinc/76/15/31/1067761531.db2.gz ZYYCUGVZXSVWEG-UHFFFAOYSA-N 1 1 496.568 0.447 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2-c2ccc(C(N)=O)cc2)CC1 ZINC000608828490 1067760872 /nfs/dbraw/zinc/76/08/72/1067760872.db2.gz XNXPQTGNAWAVCZ-UHFFFAOYSA-N 1 1 493.614 0.727 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2[C@@H](C)c2cccs2)CC1 ZINC000608830010 1067758266 /nfs/dbraw/zinc/75/82/66/1067758266.db2.gz WAMMAAGLDHUXDQ-INIZCTEOSA-N 1 1 482.635 0.981 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2[C@H](C)c2cccs2)CC1 ZINC000608830015 1067758284 /nfs/dbraw/zinc/75/82/84/1067758284.db2.gz WAMMAAGLDHUXDQ-MRXNPFEDSA-N 1 1 482.635 0.981 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(OCCCC#N)c3)c(=O)n2C)CC1 ZINC000608855641 1067726610 /nfs/dbraw/zinc/72/66/10/1067726610.db2.gz USYMPHDDHRMEHD-UHFFFAOYSA-N 1 1 465.579 0.797 20 30 JCEDMO Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)cc1S(=O)(=O)NCC#N ZINC000608868125 1067764013 /nfs/dbraw/zinc/76/40/13/1067764013.db2.gz AUKLWNPUGCSOJL-UHFFFAOYSA-N 1 1 457.560 0.529 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccncc3)c(=O)n2-c2ccc(OC)nc2)CC1 ZINC000608884287 1067772956 /nfs/dbraw/zinc/77/29/56/1067772956.db2.gz DFULTTSGXIUCPV-UHFFFAOYSA-N 1 1 476.562 0.365 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cscn3)c(=O)n2-c2ccc(OC)nc2)CC1 ZINC000608884314 1067773020 /nfs/dbraw/zinc/77/30/20/1067773020.db2.gz PPYCIMJSBXUHIW-UHFFFAOYSA-N 1 1 482.591 0.426 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccn3)c(=O)n2-c2ccc(OC)nc2)CC1 ZINC000608884427 1067772727 /nfs/dbraw/zinc/77/27/27/1067772727.db2.gz HIDRENZNAFQLFX-UHFFFAOYSA-N 1 1 476.562 0.365 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2-c2ccc(OC)nc2)CC1 ZINC000608884588 1067765961 /nfs/dbraw/zinc/76/59/61/1067765961.db2.gz OEKYFBXWMPWFOH-UHFFFAOYSA-N 1 1 475.574 0.970 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3C(F)(F)F)c(=O)n2CC(N)=O)CC1 ZINC000608911045 1067768354 /nfs/dbraw/zinc/76/83/54/1067768354.db2.gz GFUHIRWYRFCRPV-UHFFFAOYSA-N 1 1 493.511 0.081 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Cl)cc(Cl)c3)c(=O)n2CC(N)=O)CC1 ZINC000608911126 1067767451 /nfs/dbraw/zinc/76/74/51/1067767451.db2.gz LKISKZXKJIRZBH-UHFFFAOYSA-N 1 1 494.404 0.369 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n2CC(N)=O)CC1 ZINC000608911159 1067767479 /nfs/dbraw/zinc/76/74/79/1067767479.db2.gz NWCJWWZYJUCKHS-UHFFFAOYSA-N 1 1 467.595 0.186 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3csc4ccccc34)c(=O)n2CC(N)=O)CC1 ZINC000608911249 1067767703 /nfs/dbraw/zinc/76/77/03/1067767703.db2.gz VOQKQNMPZIBPEC-UHFFFAOYSA-N 1 1 481.603 0.277 20 30 JCEDMO CCc1oc2ccccc2c1C=c1sc(=C(C#N)C(=O)N2CC[NH+](CC)CC2)n(CC(N)=O)c1=O ZINC000608911347 1067767161 /nfs/dbraw/zinc/76/71/61/1067767161.db2.gz BGESHHSQVQZBOX-UHFFFAOYSA-N 1 1 493.589 0.371 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3c(Cl)cccc3Cl)c(=O)n2CC(N)=O)CC1 ZINC000608911722 1067768328 /nfs/dbraw/zinc/76/83/28/1067768328.db2.gz OJAWHIXDNXUIJH-UHFFFAOYSA-N 1 1 494.404 0.369 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4ccccc4)o3)c(=O)n2CC(N)=O)CC1 ZINC000608911816 1067768645 /nfs/dbraw/zinc/76/86/45/1067768645.db2.gz LGCVYZGRWLTZBV-UHFFFAOYSA-N 1 1 491.573 0.322 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(Cl)c3Cl)c(=O)n2CC(N)=O)CC1 ZINC000608912078 1067771791 /nfs/dbraw/zinc/77/17/91/1067771791.db2.gz NEYDDTQSHAVANS-UHFFFAOYSA-N 1 1 494.404 0.369 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(Cl)c(Cl)c3)c(=O)n2CC(N)=O)CC1 ZINC000608912566 1067770503 /nfs/dbraw/zinc/77/05/03/1067770503.db2.gz ZYJCPGKBQGNQDW-UHFFFAOYSA-N 1 1 494.404 0.369 20 30 JCEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[NH+](C[C@@H]3CCCO3)CC2)CC1 ZINC000608923387 1067774835 /nfs/dbraw/zinc/77/48/35/1067774835.db2.gz CSFGHOWKMURAQO-FQEVSTJZSA-N 1 1 461.588 0.188 20 30 JCEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[NH+](C[C@H]3CCCO3)CC2)CC1 ZINC000608923388 1067774856 /nfs/dbraw/zinc/77/48/56/1067774856.db2.gz CSFGHOWKMURAQO-HXUWFJFHSA-N 1 1 461.588 0.188 20 30 JCEDMO C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)C(=O)NC3CCN(c4ccc(C#N)cn4)CC3)cc2)CC1 ZINC000609005799 1067777651 /nfs/dbraw/zinc/77/76/51/1067777651.db2.gz YMZKAOFFURWFFR-UHFFFAOYSA-N 1 1 489.580 0.993 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3csc(C)n3)c(=O)n2CCc2cccnc2)CC1 ZINC000609038122 1067780108 /nfs/dbraw/zinc/78/01/08/1067780108.db2.gz FSWNLINJCFAOQH-UHFFFAOYSA-N 1 1 494.646 0.980 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccn3)c(=O)n2CCc2cccnc2)CC1 ZINC000609038291 1067780806 /nfs/dbraw/zinc/78/08/06/1067780806.db2.gz LMHJVRGXTXAQKO-UHFFFAOYSA-N 1 1 474.590 0.610 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccncc3)c(=O)n2CCc2cccnc2)CC1 ZINC000609038613 1067780386 /nfs/dbraw/zinc/78/03/86/1067780386.db2.gz UDPZRXRJXGNLCA-UHFFFAOYSA-N 1 1 474.590 0.610 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccco3)c(=O)n2CCc2cccnc2)CC1 ZINC000609038919 1067780050 /nfs/dbraw/zinc/78/00/50/1067780050.db2.gz QGSUBNSYBQDZEV-UHFFFAOYSA-N 1 1 463.563 0.808 20 30 JCEDMO CC(=O)N1CC[NH+](CCOc2ccc(CCNc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)CC1 ZINC000609075234 1067787078 /nfs/dbraw/zinc/78/70/78/1067787078.db2.gz YYARINWKJZBLQL-UHFFFAOYSA-N 1 1 454.531 0.153 20 30 JCEDMO CN(C(=O)CN1CC[NH+](C)CC1)c1ccc(NC(=O)NCCCc2[nH]nc(N)c2C#N)cc1 ZINC000609123849 1069597829 /nfs/dbraw/zinc/59/78/29/1069597829.db2.gz QZNRGJJQHMYVGM-UHFFFAOYSA-N 1 1 453.551 0.828 20 30 JCEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(N3CCCC3=O)CC2)CC1 ZINC000609196575 1067839943 /nfs/dbraw/zinc/83/99/43/1067839943.db2.gz CGNWAPYIBIWSIJ-UHFFFAOYSA-N 1 1 459.572 0.478 20 30 JCEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)CC1 ZINC000609199564 1067840687 /nfs/dbraw/zinc/84/06/87/1067840687.db2.gz ARAZVDMZCWVHRE-GOSISDBHSA-N 1 1 462.576 0.162 20 30 JCEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)CC1 ZINC000609199576 1067840802 /nfs/dbraw/zinc/84/08/02/1067840802.db2.gz ARAZVDMZCWVHRE-SFHVURJKSA-N 1 1 462.576 0.162 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc4c(c3)CC(C)(C)O4)c(=O)n2C)CC1 ZINC000609219942 1067954310 /nfs/dbraw/zinc/95/43/10/1067954310.db2.gz OAXJSVNKVPPXFJ-UHFFFAOYSA-N 1 1 452.580 0.827 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(F)c(C)c3)c(=O)n2CC(=O)N(C)C)CC1 ZINC000609220159 1067952687 /nfs/dbraw/zinc/95/26/87/1067952687.db2.gz JMMGUFOHVRVUQW-UHFFFAOYSA-N 1 1 485.585 0.113 20 30 JCEDMO CCOCCn1c(=O)c(=Cc2cccc(F)c2F)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000609351235 1068964080 /nfs/dbraw/zinc/96/40/80/1068964080.db2.gz WYEISOQSPPCUMK-UHFFFAOYSA-N 1 1 476.549 0.892 20 30 JCEDMO CCc1ccc(C=c2sc(=C(C#N)C(=O)N3CC[NH+](CC)CC3)n(CC(=O)N(C)C)c2=O)s1 ZINC000609416836 1067822791 /nfs/dbraw/zinc/82/27/91/1067822791.db2.gz QZCGLHFEERRLLJ-UHFFFAOYSA-N 1 1 487.651 0.289 20 30 JCEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(C)c3C)c(=O)n2CC(=O)N(C)C)CC1 ZINC000609416843 1068971322 /nfs/dbraw/zinc/97/13/22/1068971322.db2.gz RLHRKTYBOUXBNL-UHFFFAOYSA-N 1 1 481.622 0.282 20 30 JCEDMO C[NH+]1CCN(C(=O)CC2CCN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)CC2)CC1 ZINC000609431249 1068972170 /nfs/dbraw/zinc/97/21/70/1068972170.db2.gz IYWQVBLMUKSNDK-UHFFFAOYSA-N 1 1 461.588 0.895 20 30 JCEDMO 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CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+]C1CCC(C)CC1)C(=O)OCC ZINC001168205870 1069933501 /nfs/dbraw/zinc/93/35/01/1069933501.db2.gz LKWOZOAERVPLTM-GQGLESIBSA-N 1 1 459.609 0.961 20 30 JCEDMO C#CCC[NH+]1CCN(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC001168949873 1069939178 /nfs/dbraw/zinc/93/91/78/1069939178.db2.gz OJFYNVNEOSTIIY-UHFFFAOYSA-N 1 1 450.561 0.296 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)C(=O)OCC ZINC001169118739 1069945976 /nfs/dbraw/zinc/94/59/76/1069945976.db2.gz MNUFEUQIDJPDSA-ADHGMGHFSA-N 1 1 486.635 0.007 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)C(=O)OCC ZINC001169118740 1069946204 /nfs/dbraw/zinc/94/62/04/1069946204.db2.gz MNUFEUQIDJPDSA-JCECYMMASA-N 1 1 486.635 0.007 20 30 JCEDMO C=CCOC[C@H]1c2nnn(C)c2CC[N@@H+]1[C@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC001169207272 1069971650 /nfs/dbraw/zinc/97/16/50/1069971650.db2.gz WKOCCYJFDNAKPU-AEFFLSMTSA-N 1 1 470.578 0.923 20 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20 30 JCEDMO C=CCOC[C@H]1c2nnn(C)c2CC[N@@H+]1[C@@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC001169207275 1069971458 /nfs/dbraw/zinc/97/14/58/1069971458.db2.gz WKOCCYJFDNAKPU-WMZOPIPTSA-N 1 1 470.578 0.923 20 30 JCEDMO C=CCOC[C@H]1c2nnn(C)c2CC[N@H+]1[C@@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC001169207275 1069971445 /nfs/dbraw/zinc/97/14/45/1069971445.db2.gz WKOCCYJFDNAKPU-WMZOPIPTSA-N 1 1 470.578 0.923 20 30 JCEDMO CC(=O)N1CC[C@@H]([N@@H+](CC(=O)N2CCC[C@H]2C#N)C(C)(C)CNC(=O)c2cnc3cc(C)nn3c2)C1 ZINC001169559435 1069995002 /nfs/dbraw/zinc/99/50/02/1069995002.db2.gz GTLSVDQUFMQAHG-LEWJYISDSA-N 1 1 494.600 0.984 20 30 JCEDMO CC(=O)N1CC[C@@H]([N@H+](CC(=O)N2CCC[C@H]2C#N)C(C)(C)CNC(=O)c2cnc3cc(C)nn3c2)C1 ZINC001169559435 1069994986 /nfs/dbraw/zinc/99/49/86/1069994986.db2.gz GTLSVDQUFMQAHG-LEWJYISDSA-N 1 1 494.600 0.984 20 30 JCEDMO CC(=O)N1CC[C@H]([N@@H+](CC(=O)N2CCC[C@H]2C#N)C(C)(C)CNC(=O)c2cnc3cc(C)nn3c2)C1 ZINC001169559437 1069994895 /nfs/dbraw/zinc/99/48/95/1069994895.db2.gz GTLSVDQUFMQAHG-SFTDATJTSA-N 1 1 494.600 0.984 20 30 JCEDMO CC(=O)N1CC[C@H]([N@H+](CC(=O)N2CCC[C@H]2C#N)C(C)(C)CNC(=O)c2cnc3cc(C)nn3c2)C1 ZINC001169559437 1069994889 /nfs/dbraw/zinc/99/48/89/1069994889.db2.gz GTLSVDQUFMQAHG-SFTDATJTSA-N 1 1 494.600 0.984 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H]1C[C@@H]2[C@H](C1)C2(C)C)C(=O)OCC ZINC001170736011 1070252115 /nfs/dbraw/zinc/25/21/15/1070252115.db2.gz CWJDSIJMCHTGSY-KSWRQPAISA-N 1 1 471.620 0.816 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H]1C[C@@H]2[C@H](C1)C2(C)C)C(=O)OCC ZINC001170736012 1070252042 /nfs/dbraw/zinc/25/20/42/1070252042.db2.gz CWJDSIJMCHTGSY-QEOTZNIISA-N 1 1 471.620 0.816 20 30 JCEDMO C[C@@H](Cc1cccc(C#N)c1)NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001171203449 1070440914 /nfs/dbraw/zinc/44/09/14/1070440914.db2.gz MIHGZGRSDKRWFK-HSQYWUDLSA-N 1 1 463.586 0.924 20 30 JCEDMO C[C@H](Cc1cccc(C#N)c1)NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001171203452 1070439918 /nfs/dbraw/zinc/43/99/18/1070439918.db2.gz MIHGZGRSDKRWFK-WTNAPCKOSA-N 1 1 463.586 0.924 20 30 JCEDMO CSc1nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC001171260318 1070466106 /nfs/dbraw/zinc/46/61/06/1070466106.db2.gz AKOZPXSJOSGPPT-QSFMABPGSA-N 1 1 481.538 0.758 20 30 JCEDMO N#CCCN(C(=O)c1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)nc1)c1ccccc1 ZINC001171262247 1070471165 /nfs/dbraw/zinc/47/11/65/1070471165.db2.gz BKCCFUQBUXXQBF-XMXZMMKCSA-N 1 1 491.508 0.354 20 30 JCEDMO C/C(=N\[S@](=O)C(C)(C)C)c1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)cc1 ZINC001171267325 1070473941 /nfs/dbraw/zinc/47/39/41/1070473941.db2.gz XGSVMZQNDTZNDW-ZBQLJJRJSA-N 1 1 463.560 0.836 20 30 JCEDMO C=CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[C@@H](C)COC ZINC001171915763 1068238057 /nfs/dbraw/zinc/23/80/57/1068238057.db2.gz GRPBPSCZZQIAOO-KRWDZBQOSA-N 1 1 453.561 0.814 20 30 JCEDMO C=CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[C@@H](C)COC ZINC001171915763 1068238049 /nfs/dbraw/zinc/23/80/49/1068238049.db2.gz GRPBPSCZZQIAOO-KRWDZBQOSA-N 1 1 453.561 0.814 20 30 JCEDMO C=CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[C@H](C)COC ZINC001171915764 1068238177 /nfs/dbraw/zinc/23/81/77/1068238177.db2.gz GRPBPSCZZQIAOO-QGZVFWFLSA-N 1 1 453.561 0.814 20 30 JCEDMO C=CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[C@H](C)COC ZINC001171915764 1068238169 /nfs/dbraw/zinc/23/81/69/1068238169.db2.gz GRPBPSCZZQIAOO-QGZVFWFLSA-N 1 1 453.561 0.814 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+]C1C[C@H]2CC[C@@H](C1)O2)C(=O)OCC ZINC001172222863 1068244509 /nfs/dbraw/zinc/24/45/09/1068244509.db2.gz JMENFLFFIMHXIA-QHEDDYRISA-N 1 1 473.592 0.092 20 30 JCEDMO C[C@@H](Cc1ccc(C#N)cc1)NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001172310037 1068246608 /nfs/dbraw/zinc/24/66/08/1068246608.db2.gz ZQJRGCZLCXCYNS-HSQYWUDLSA-N 1 1 463.586 0.924 20 30 JCEDMO C[C@H](Cc1ccc(C#N)cc1)NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001172310042 1068246530 /nfs/dbraw/zinc/24/65/30/1068246530.db2.gz ZQJRGCZLCXCYNS-WTNAPCKOSA-N 1 1 463.586 0.924 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H](C)CCCC#N)C(=O)OCC ZINC001172492185 1068249677 /nfs/dbraw/zinc/24/96/77/1068249677.db2.gz LDGYUXGEAFIKAC-JYJNAYRXSA-N 1 1 458.581 0.464 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H](C)CCCC#N)C(=O)OCC ZINC001172492188 1068249651 /nfs/dbraw/zinc/24/96/51/1068249651.db2.gz LDGYUXGEAFIKAC-PMPSAXMXSA-N 1 1 458.581 0.464 20 30 JCEDMO Cc1cc(F)ccc1[C@H]1C[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN1C(=O)OC(C)(C)C ZINC001172581373 1068251955 /nfs/dbraw/zinc/25/19/55/1068251955.db2.gz QZSVLKGTMBWGLP-IZXGSOTDSA-N 1 1 470.538 0.807 20 30 JCEDMO Cc1cc(F)ccc1[C@H]1C[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN1C(=O)OC(C)(C)C ZINC001172581374 1068251907 /nfs/dbraw/zinc/25/19/07/1068251907.db2.gz QZSVLKGTMBWGLP-JSNNEVCYSA-N 1 1 470.538 0.807 20 30 JCEDMO Cc1cc(F)ccc1[C@@H]1C[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN1C(=O)OC(C)(C)C ZINC001172581375 1068251730 /nfs/dbraw/zinc/25/17/30/1068251730.db2.gz QZSVLKGTMBWGLP-UDBQEWARSA-N 1 1 470.538 0.807 20 30 JCEDMO Cc1cc(F)ccc1[C@@H]1C[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN1C(=O)OC(C)(C)C ZINC001172581376 1068251822 /nfs/dbraw/zinc/25/18/22/1068251822.db2.gz QZSVLKGTMBWGLP-WZKVNAJBSA-N 1 1 470.538 0.807 20 30 JCEDMO Cc1ccc(S(=O)(=O)N2CCC[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)Cc3ccccc32)cc1 ZINC001172683457 1068252636 /nfs/dbraw/zinc/25/26/36/1068252636.db2.gz INRSUGZULUSREY-PJUKLUKMSA-N 1 1 492.594 0.127 20 30 JCEDMO Cc1ccc(S(=O)(=O)N2CCC[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)Cc3ccccc32)cc1 ZINC001172683458 1068253553 /nfs/dbraw/zinc/25/35/53/1068253553.db2.gz INRSUGZULUSREY-ROKMFXFQSA-N 1 1 492.594 0.127 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H]1CCC[C@@H](OC)C1)C(=O)OCC ZINC001172926265 1068259671 /nfs/dbraw/zinc/25/96/71/1068259671.db2.gz ADQIJUYJUMLUAW-NCOADZHNSA-N 1 1 475.608 0.339 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H]1CCC[C@H](OC)C1)C(=O)OCC ZINC001172926268 1068259783 /nfs/dbraw/zinc/25/97/83/1068259783.db2.gz ADQIJUYJUMLUAW-QAETUUGQSA-N 1 1 475.608 0.339 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H]1CCC[C@H](OC)C1)C(=O)OCC ZINC001172926271 1068259802 /nfs/dbraw/zinc/25/98/02/1068259802.db2.gz ADQIJUYJUMLUAW-QZWWFDLISA-N 1 1 475.608 0.339 20 30 JCEDMO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H]1CCC[C@@H](OC)C1)C(=O)OCC ZINC001172926272 1068259691 /nfs/dbraw/zinc/25/96/91/1068259691.db2.gz ADQIJUYJUMLUAW-YVSFHVDLSA-N 1 1 475.608 0.339 20 30 JCEDMO CC(C)(C)OC(=O)N1CC[C@H]([NH2+][C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C[C@H]1C#N ZINC001172978295 1068260215 /nfs/dbraw/zinc/26/02/15/1068260215.db2.gz KXIJAFGVEUSHTM-VJANTYMQSA-N 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