smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([NH+]=C(Nc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)c2ccccc2)cc1 ZINC000001853248 562924843 /nfs/dbraw/zinc/92/48/43/562924843.db2.gz MXSFHRABTIPAHE-UHFFFAOYSA-N 2 0 445.607 6.383 1 30 IKEFRP CN(C)C(=[NH2+])c1ccc(/C=C2\CCCC/C(=C/c3ccc(C(=[NH2+])N(C)C)cc3)C2=O)cc1 ZINC000013803413 563008075 /nfs/dbraw/zinc/00/80/75/563008075.db2.gz ACQPTINNLFSDRI-AASGQRNASA-N 2 0 428.580 5.071 1 30 IKEFRP COc1ccc([NH+]=C(Nc2ccc(OCCC[NH+]3CCCC3)cc2)c2ccc(C)cc2)cc1 ZINC000027109890 563040074 /nfs/dbraw/zinc/04/00/74/563040074.db2.gz KQGOLEVSPALUBO-UHFFFAOYSA-N 2 0 443.591 6.059 1 30 IKEFRP COc1ccc([NH+]=C(Nc2ccc(OCCC[NH+]3CCCC3)cc2)c2ccccc2)cc1 ZINC000027184191 563040253 /nfs/dbraw/zinc/04/02/53/563040253.db2.gz KYSBRDVRWQIIIK-UHFFFAOYSA-N 2 0 429.564 5.750 1 30 IKEFRP N#Cc1ccc(C[NH2+]CCCCCC[NH2+]Cc2ccc(C#N)c3ccccc23)c2ccccc12 ZINC000045195669 563124510 /nfs/dbraw/zinc/12/45/10/563124510.db2.gz APGBLXBONJERID-UHFFFAOYSA-N 2 0 446.598 6.176 1 30 IKEFRP CCCCCCC[N@@H+]1CC[C@@H](C[C@H]([NH3+])Cc2ccnc3ccc(OC)cc23)[C@@H](CC)C1 ZINC000053175296 563141115 /nfs/dbraw/zinc/14/11/15/563141115.db2.gz INYAVAQYONHWJL-FIXSFTCYSA-N 2 0 425.661 5.822 1 30 IKEFRP [NH3+]Cc1sc2cc(C#Cc3ccc4c(c3)C[N@@H+](Cc3ccccc3)CC4)ccc2c1Cl ZINC000072109843 563163331 /nfs/dbraw/zinc/16/33/31/563163331.db2.gz LPQFOJTZSVPKCA-UHFFFAOYSA-N 2 0 443.015 5.972 1 30 IKEFRP CC[P+](CC)(CC)Cc1ccc(Oc2ccc(C[P+](CC)(CC)CC)cc2)cc1 ZINC000084653575 563175019 /nfs/dbraw/zinc/17/50/19/563175019.db2.gz DEQOGMZHHQSGDC-UHFFFAOYSA-N 2 0 432.569 8.634 1 30 IKEFRP CCCCCCCC[N@@H+]1CCC[C@H](NC(=O)CCCCCCCCC[NH+]2CCCCC2)C1 ZINC000042784638 563115733 /nfs/dbraw/zinc/11/57/33/563115733.db2.gz GPAHJJJOOPKSHC-MHZLTWQESA-N 2 0 449.768 6.534 1 30 IKEFRP CCCCCCCCCCCCCCC[NH+]1CCC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])CC1 ZINC000042807031 563115754 /nfs/dbraw/zinc/11/57/54/563115754.db2.gz FRLCDDYSFSHYMJ-VWLOTQADSA-N 3 0 438.745 5.115 1 30 IKEFRP CCCCCCC[NH+]=c1ccn(CCCCn2ccc(=[NH+]CCCCCCC)cc2)cc1 ZINC000043706120 563121152 /nfs/dbraw/zinc/12/11/52/563121152.db2.gz CKXVRXRKPMBTRT-UHFFFAOYSA-N 2 0 438.704 6.512 1 30 IKEFRP C#CC[N@@H+](C)[C@H](C)Cc1ccc(OCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095586612 563189241 /nfs/dbraw/zinc/18/92/41/563189241.db2.gz MJKWWKZMIZQQKV-JOCHJYFZSA-N 2 0 441.619 5.491 1 30 IKEFRP C#CC[N@@H+](C)[C@H](C)Cc1ccc(OCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095592050 563190483 /nfs/dbraw/zinc/19/04/83/563190483.db2.gz NLIQKDYVOZKRKM-OAQYLSRUSA-N 2 0 427.592 5.101 1 30 IKEFRP CCCCCCCCCCCCCCOc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C ZINC000072106811 717133860 /nfs/dbraw/zinc/13/38/60/717133860.db2.gz KNDYFLICVNLSHE-UHFFFAOYSA-N 2 0 434.753 7.179 1 30 IKEFRP CCCCCCCCCCCCCC[N+](C)(C)CCN(C)CCN(C)CC[NH+](C)C ZINC000299841285 717181321 /nfs/dbraw/zinc/18/13/21/717181321.db2.gz YYZLPPJEBWSTIZ-UHFFFAOYSA-N 2 0 427.786 5.189 1 30 IKEFRP CC[NH+](CC)CC(C)(C)C(=O)/C=C/c1cccc(/C=C/C(=O)C(C)(C)C[NH+](CC)CC)c1 ZINC000005807570 562944687 /nfs/dbraw/zinc/94/46/87/562944687.db2.gz HDRJGNQSUZNENU-YWNVXTCZSA-N 2 0 440.672 5.587 1 30 IKEFRP CC(C)NC(=[NH2+])Nc1ccc(-c2ccc(-c3ccc(NC(=[NH2+])NC(C)C)cc3)s2)cc1 ZINC000028707665 563062165 /nfs/dbraw/zinc/06/21/65/563062165.db2.gz SLPFTEKVTOHYFF-UHFFFAOYSA-N 2 0 434.613 5.562 1 30 IKEFRP CC(C)CCNC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NCCC(C)C)cc3)o2)cc1 ZINC000028755827 563063363 /nfs/dbraw/zinc/06/33/63/563063363.db2.gz XANXQFFZHTUOKY-UHFFFAOYSA-N 2 0 444.623 6.116 1 30 IKEFRP C[NH2+]Cc1cc(C#CCC[NH+]2CCSCC2)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000028825139 563066170 /nfs/dbraw/zinc/06/61/70/563066170.db2.gz BQBXKSFQNZVIMG-UHFFFAOYSA-N 2 0 435.420 5.296 1 30 IKEFRP CCCCCCCCCCCCCC[NH2+]Cc1cn(CCC[NH+](C)C)c2ccccc12 ZINC000095593324 563190738 /nfs/dbraw/zinc/19/07/38/563190738.db2.gz FHXHUSJGTRNFBL-UHFFFAOYSA-N 2 0 427.721 7.384 1 30 IKEFRP C1#Cc2ccc[n+](c2)CCCCCCCCC[n+]2cccc(c2)C#CCCCCCCCC1 ZINC000045365249 563132977 /nfs/dbraw/zinc/13/29/77/563132977.db2.gz VULQGTPLHXKQQT-UHFFFAOYSA-N 2 0 442.691 6.530 1 30 IKEFRP CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CC[NH3+])C1 ZINC000049745161 563139256 /nfs/dbraw/zinc/13/92/56/563139256.db2.gz IFVNZFJEXZHFER-VWNXMTODSA-N 2 0 425.661 5.823 1 30 IKEFRP CCN(CC)/C(C)=[NH+]/c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C(\C)N(CC)CC)cc1C2=O ZINC000059354229 563146551 /nfs/dbraw/zinc/14/65/51/563146551.db2.gz NFVDVOZJPFWBJX-XUIWWLCJSA-N 2 0 432.568 5.245 1 30 IKEFRP CCCCCCCCCCCCCCCCCC[C@@H]([NH3+])C(=O)N(O)CC[N+](C)(C)C ZINC000064560704 563156323 /nfs/dbraw/zinc/15/63/23/563156323.db2.gz KWRDUALLWSLXFY-XMMPIXPASA-N 2 0 428.726 5.889 1 30 IKEFRP CCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c1 ZINC000072104707 563162893 /nfs/dbraw/zinc/16/28/93/563162893.db2.gz LECMCFIRGPKGGU-UHFFFAOYSA-N 2 0 434.753 7.179 1 30 IKEFRP C#CC[N@@H+](C)Cc1cc2cc(OCCCC3CC[NH+](Cc4ccccc4)CC3)ccc2n1C ZINC000072316998 563168463 /nfs/dbraw/zinc/16/84/63/563168463.db2.gz ADCBAOTWERXLAP-UHFFFAOYSA-N 2 0 443.635 5.315 1 30 in-vitro IKEFRP CCCCCNC(=[NH2+])Nc1ccc2cc3ccc(NC(=[NH2+])NCCCCC)cc3nc2c1 ZINC000095555125 563181371 /nfs/dbraw/zinc/18/13/71/563181371.db2.gz VLOOZTQVIOHKFC-UHFFFAOYSA-N 2 0 433.604 5.031 1 30 IKEFRP CCCCCCCC[N@@H+]1CCC[C@@H](NC(=O)CCCCCCCCC[NH+]2CCCCC2)C1 ZINC000042784639 563115751 /nfs/dbraw/zinc/11/57/51/563115751.db2.gz GPAHJJJOOPKSHC-HHHXNRCGSA-N 2 0 449.768 6.534 1 30 IKEFRP CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](C[NH2+]C)C1 ZINC000049917897 563140697 /nfs/dbraw/zinc/14/06/97/563140697.db2.gz UAVREYVZXAFXEK-VWNXMTODSA-N 2 0 425.661 5.694 1 30 IKEFRP CC[P+](CC)(CC)Cc1ccc(Cc2ccc(C[P+](CC)(CC)CC)cc2)cc1 ZINC000084671735 563175377 /nfs/dbraw/zinc/17/53/77/563175377.db2.gz LHZSWFZCKCFEFI-UHFFFAOYSA-N 2 0 430.597 8.432 1 30 IKEFRP CCCCCCCCCCCCCCOc1cccc(C[N+](C)(C)C)c1C[N+](C)(C)C ZINC000072105355 717133614 /nfs/dbraw/zinc/13/36/14/717133614.db2.gz LXIAHJSRGWGAMM-UHFFFAOYSA-N 2 0 434.753 7.179 1 30 IKEFRP C[NH2+]Cc1cc(C#CCC[NH+]2CCC(F)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000028825145 563066272 /nfs/dbraw/zinc/06/62/72/563066272.db2.gz QSADIYOOZUGQQY-UHFFFAOYSA-N 2 0 435.370 5.681 1 30 IKEFRP CCCCCCCCCCCCNC(=[NH2+])NC(=[NH2+])NCc1ccc(Cl)c(Cl)c1 ZINC000042989715 563116359 /nfs/dbraw/zinc/11/63/59/563116359.db2.gz GCOSVDRGGWONIT-UHFFFAOYSA-N 2 0 428.452 5.633 1 30 IKEFRP COc1ccc2c(c1)nc1occc1c2Nc1ccc(/C(C)=[NH+]/OCCC[NH+](C)C)cc1 ZINC000072109825 563163249 /nfs/dbraw/zinc/16/32/49/563163249.db2.gz KNYSMBNFSRJOGZ-OGLMXYFKSA-N 2 0 432.524 5.426 1 30 IKEFRP CCC/C(=[NH+]\c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C(\CCC)N(C)C)cc1C2=O)N(C)C ZINC000090210905 563180508 /nfs/dbraw/zinc/18/05/08/563180508.db2.gz GPIIKZUBALLJRE-LMCGJEQXSA-N 2 0 432.568 5.245 1 30 IKEFRP CC(=O)N1CC[N+](C)(CCCC[n+]2c3ccccc3sc3cc(=NN=N)ccc2-3)CC1 ZINC000017259317 563021888 /nfs/dbraw/zinc/02/18/88/563021888.db2.gz VDRMUMIOETWFAZ-UHFFFAOYSA-N 2 0 437.593 5.320 1 30 IKEFRP Cc1cccc([NH+]=C(Nc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)c2ccccc2)c1C ZINC000027109888 563040128 /nfs/dbraw/zinc/04/01/28/563040128.db2.gz CFWSYWPDFJAIFK-UHFFFAOYSA-N 2 0 443.635 6.991 1 30 IKEFRP CC[P+](CC)(CC)Cc1ccc(C(=O)c2ccc(C[P+](CC)(CC)CC)cc2)cc1 ZINC000045355107 563132520 /nfs/dbraw/zinc/13/25/20/563132520.db2.gz TVGASDKHWSSAON-UHFFFAOYSA-N 2 0 444.580 8.072 1 30 IKEFRP CCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C ZINC000072104708 563162864 /nfs/dbraw/zinc/16/28/64/563162864.db2.gz PXULTZPLJFXABK-UHFFFAOYSA-N 2 0 434.753 7.179 1 30 IKEFRP CCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C)cc1C[N+](C)(C)C ZINC000072105357 717133754 /nfs/dbraw/zinc/13/37/54/717133754.db2.gz OPLQKFPZKHSMDQ-UHFFFAOYSA-N 2 0 434.753 7.179 1 30 IKEFRP C=C(C)[C@@H]1CC[C@]2(C[NH3+])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000005853694 562945244 /nfs/dbraw/zinc/94/52/44/562945244.db2.gz UQSLCFVGPXTNNK-ROUWMTJPSA-N 2 0 440.760 6.930 1 30 IKEFRP CN(C)C(=[NH2+])c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=[NH2+])N(C)C)cc3)C2=O)cc1 ZINC000013803407 563008088 /nfs/dbraw/zinc/00/80/88/563008088.db2.gz ACQPTINNLFSDRI-BFAHVLGLSA-N 2 0 428.580 5.071 1 30 IKEFRP CCCCCCCCCCCCCCC[NH2+]C1CCN(C(=O)[C@@H]([NH3+])CCCC[NH3+])CC1 ZINC000042803547 563115746 /nfs/dbraw/zinc/11/57/46/563115746.db2.gz TYADFLAJOJOPBC-VWLOTQADSA-N 3 0 438.745 5.115 1 30 IKEFRP CCCCCCCCCCCCCCCCCC[C@H]([NH3+])C(=O)N(O)CC[N+](C)(C)C ZINC000064560702 563156284 /nfs/dbraw/zinc/15/62/84/563156284.db2.gz KWRDUALLWSLXFY-DEOSSOPVSA-N 2 0 428.726 5.889 1 30 IKEFRP