smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(Cl)c1Nc1nc2ccc(NCC[NH+]3CCOCC3)cc2n2c[nH+]cc12 ZINC000013860320 563012425 /nfs/dbraw/zinc/01/24/25/563012425.db2.gz UDYOEGZFPHBITI-UHFFFAOYSA-N 2 2 436.947 4.332 1 0 IIAFLP C[NH+]1CCN([C@@H](CN2CC[NH+](Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646121 563060754 /nfs/dbraw/zinc/06/07/54/563060754.db2.gz IBLBPEMZQKEEHM-NDEPHWFRSA-N 2 2 446.614 4.085 1 0 IIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4[nH]c5ccccc5c4F)CC3)c2c1 ZINC000045322381 563130449 /nfs/dbraw/zinc/13/04/49/563130449.db2.gz JNNZFLPGPNWQJO-VWLOTQADSA-N 2 2 448.542 4.151 1 0 IIAFLP C[C@@H]1CC[C@H]([N@@H+]2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073219254 563170417 /nfs/dbraw/zinc/17/04/17/563170417.db2.gz MYPHZBOANNRFAS-OWWOZPERSA-N 2 2 432.543 4.051 1 0 IIAFLP C[C@@H]1CC[C@H]([N@H+]2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073219254 563170418 /nfs/dbraw/zinc/17/04/18/563170418.db2.gz MYPHZBOANNRFAS-OWWOZPERSA-N 2 2 432.543 4.051 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1ccccn1)c1ccc(Cl)cc1Cl ZINC000013816145 563009294 /nfs/dbraw/zinc/00/92/94/563009294.db2.gz XRPIJWCQNWUHIE-GOSISDBHSA-N 2 2 431.371 4.380 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1ccccn1)c1ccc(Cl)cc1Cl ZINC000013816145 563009296 /nfs/dbraw/zinc/00/92/96/563009296.db2.gz XRPIJWCQNWUHIE-GOSISDBHSA-N 2 2 431.371 4.380 1 0 IIAFLP CCc1[nH+]c2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1C/C=C/c1cc(N)ccc1O ZINC000028759313 563063553 /nfs/dbraw/zinc/06/35/53/563063553.db2.gz CHFMVKWHQQCVHZ-YNSYCDMWSA-N 2 2 433.556 4.440 1 0 IIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5scnc5c4)CC3)c2c1 ZINC000038452189 563097826 /nfs/dbraw/zinc/09/78/26/563097826.db2.gz ZOZREBDNNWIUES-DEOSSOPVSA-N 2 2 448.592 4.141 1 0 IIAFLP CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CC[NH+](Cc3ccncc3)CC2)[nH+]1 ZINC000084711239 563177385 /nfs/dbraw/zinc/17/73/85/563177385.db2.gz AABFIPXCNDBECC-UHFFFAOYSA-N 2 2 432.576 4.054 1 0 IIAFLP CN1CC[NH+](Cc2ccc(-c3cc(NCC[NH+]4CCCC4)c4ccccc4[nH+]3)cc2)CC1 ZINC000028244961 563052105 /nfs/dbraw/zinc/05/21/05/563052105.db2.gz NDTYASFBSVRPEU-UHFFFAOYSA-N 3 2 429.612 4.157 1 0 IIAFLP C[NH+]1CCN(Cc2ccc(-c3cc(NCC[NH+]4CCCC4)c4ccccc4[nH+]3)cc2)CC1 ZINC000028244961 563052106 /nfs/dbraw/zinc/05/21/06/563052106.db2.gz NDTYASFBSVRPEU-UHFFFAOYSA-N 3 2 429.612 4.157 1 0 IIAFLP Nc1[nH+]cc(-c2ccc(C(=O)N3CC[NH2+]CC3)cc2)cc1-c1ccc(C(F)(F)F)cc1 ZINC000095580396 563187301 /nfs/dbraw/zinc/18/73/01/563187301.db2.gz RVCDGNPKKGACSU-UHFFFAOYSA-N 2 2 426.442 4.062 1 0 IIAFLP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)NCCC4=CCCCC4)c3)CC2)CC1 ZINC000012471765 562982215 /nfs/dbraw/zinc/98/22/15/562982215.db2.gz HBDNBFDWROQTEG-UHFFFAOYSA-N 2 2 425.617 4.244 1 0 IIAFLP O=C(CCCCC[NH+]1CCN(c2[nH]c3ccccc3[nH+]2)CC1)N[C@@H]1CCCc2ccccc21 ZINC000013586539 562995303 /nfs/dbraw/zinc/99/53/03/562995303.db2.gz XJDKGSGTCUENMS-HSZRJFAPSA-N 2 2 445.611 4.439 1 0 IIAFLP OC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cc[nH+]c4)cc23)CC1)c1ccccc1 ZINC000013802572 563007996 /nfs/dbraw/zinc/00/79/96/563007996.db2.gz ZLFLXBCKFALASU-MHZLTWQESA-N 3 2 443.595 4.074 1 0 IIAFLP O[C@@H](C[NH2+]CC[NH2+]C1CCCC1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072178727 563166301 /nfs/dbraw/zinc/16/63/01/563166301.db2.gz XWXQZTOXODRRBR-INIZCTEOSA-N 2 2 435.412 4.428 1 0 IIAFLP Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000072319587 563168533 /nfs/dbraw/zinc/16/85/33/563168533.db2.gz YMSXHRWUGLAAKL-JXMROGBWSA-N 2 2 432.503 4.154 1 0 IIAFLP O=C(Nc1ccc(F)cc1)[C@@H](c1cc2ccccc2o1)[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000095598954 563192374 /nfs/dbraw/zinc/19/23/74/563192374.db2.gz VFWDYOUUXAILAE-XMMPIXPASA-N 2 2 430.483 4.469 3 0 IIAFLP FC1(F)CC[NH+](Cc2ccc(OCCC[NH+]3CCC(Cc4c[nH]c[nH+]4)CC3)cc2)CC1 ZINC000028570210 563059003 /nfs/dbraw/zinc/05/90/03/563059003.db2.gz XDGUQVBQTIPEEA-UHFFFAOYSA-N 3 2 432.559 4.364 1 0 IIAFLP FC1(F)CC[NH+](Cc2ccc(OCCC[NH+]3CCC(Cc4c[nH+]c[nH]4)CC3)cc2)CC1 ZINC000028570210 563059005 /nfs/dbraw/zinc/05/90/05/563059005.db2.gz XDGUQVBQTIPEEA-UHFFFAOYSA-N 3 2 432.559 4.364 1 0 IIAFLP CCc1[nH+]c2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1C/C=C/c1cc(N)ccc1O ZINC000028758988 563063616 /nfs/dbraw/zinc/06/36/16/563063616.db2.gz PDOXJLINLNULDP-YNSYCDMWSA-N 2 2 433.556 4.440 1 0 IIAFLP Cc1cc(Nc2c(C(N)=O)c[nH+]c3cc(-c4ccoc4)ccc32)ccc1N1CC[NH+](C)CC1 ZINC000052996089 563140897 /nfs/dbraw/zinc/14/08/97/563140897.db2.gz ABACMTCGCGEDBF-UHFFFAOYSA-N 2 2 441.535 4.398 1 0 IIAFLP Cc1cc(F)ccc1Oc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073158529 563169278 /nfs/dbraw/zinc/16/92/78/563169278.db2.gz VKDAIIWEJXICLA-AATRIKPKSA-N 2 2 433.487 4.203 1 0 IIAFLP CCCC[N@@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000013863722 563013410 /nfs/dbraw/zinc/01/34/10/563013410.db2.gz GXELPJLAYDYLJB-UTKZUKDTSA-N 2 2 426.432 4.333 1 0 IIAFLP CCCC[N@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000013863722 563013411 /nfs/dbraw/zinc/01/34/11/563013411.db2.gz GXELPJLAYDYLJB-UTKZUKDTSA-N 2 2 426.432 4.333 1 0 IIAFLP COc1cc[nH+]cc1-c1ccc2c(c1)occ(-c1ccc(N3CC[C@H]([NH+](C)C)C3)nc1)c2=O ZINC000036351584 563093424 /nfs/dbraw/zinc/09/34/24/563093424.db2.gz GOBMQLOIUCACAA-IBGZPJMESA-N 2 2 442.519 4.066 1 0 IIAFLP CC(C)([NH3+])C(=O)N1CCn2c([nH+]c(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1 ZINC000072109392 563163219 /nfs/dbraw/zinc/16/32/19/563163219.db2.gz MZDVIWLUBFQDCL-UHFFFAOYSA-N 2 2 445.901 4.305 1 0 IIAFLP O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CC[NH+](C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084708995 563177125 /nfs/dbraw/zinc/17/71/25/563177125.db2.gz OPWYDQPIOWOAOA-HNNXBMFYSA-N 2 2 444.929 4.383 1 0 IIAFLP O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CC[NH+](C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084708995 563177126 /nfs/dbraw/zinc/17/71/26/563177126.db2.gz OPWYDQPIOWOAOA-HNNXBMFYSA-N 2 2 444.929 4.383 1 0 IIAFLP Cc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)o1 ZINC000012030244 562980538 /nfs/dbraw/zinc/98/05/38/562980538.db2.gz TVUFSRYTLWPLCT-UHFFFAOYSA-N 2 2 433.552 4.421 1 0 IIAFLP Cc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)o1 ZINC000012030244 562980540 /nfs/dbraw/zinc/98/05/40/562980540.db2.gz TVUFSRYTLWPLCT-UHFFFAOYSA-N 2 2 433.552 4.421 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1cccc(C(F)(F)F)c1)c1ccccn1 ZINC000013816204 563009376 /nfs/dbraw/zinc/00/93/76/563009376.db2.gz JPCYHIRZYSZQKJ-LJQANCHMSA-N 2 2 430.478 4.092 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1cccc(C(F)(F)F)c1)c1ccccn1 ZINC000013816204 563009378 /nfs/dbraw/zinc/00/93/78/563009378.db2.gz JPCYHIRZYSZQKJ-LJQANCHMSA-N 2 2 430.478 4.092 1 0 IIAFLP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)NCCCC4CCCC4)c3)CC2)CC1 ZINC000020775819 563025130 /nfs/dbraw/zinc/02/51/30/563025130.db2.gz PBMPPEPAVRJFKY-UHFFFAOYSA-N 2 2 427.633 4.324 1 0 IIAFLP C[N@H+](Cc1ccccc1)C1CC[NH+](C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026183323 563029725 /nfs/dbraw/zinc/02/97/25/563029725.db2.gz ZHPQQZJJWUOHFA-QFIPXVFZSA-N 2 2 446.574 4.226 1 0 IIAFLP C[N@@H+](Cc1ccccc1)C1CC[NH+](C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026183323 563029727 /nfs/dbraw/zinc/02/97/27/563029727.db2.gz ZHPQQZJJWUOHFA-QFIPXVFZSA-N 2 2 446.574 4.226 1 0 IIAFLP COc1ccc(Cn2c3ccccc3[nH+]c2N2CCC([NH2+]CC3CCOCC3)CC2)cc1 ZINC000043025511 563117444 /nfs/dbraw/zinc/11/74/44/563117444.db2.gz NMEALLMQARPNTN-UHFFFAOYSA-N 2 2 434.584 4.078 1 0 IIAFLP Cc1ccccc1Sc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073389221 563172724 /nfs/dbraw/zinc/17/27/24/563172724.db2.gz QZEKMXLWXCWZKO-JXMROGBWSA-N 2 2 431.565 4.423 1 0 IIAFLP C[C@@H]([C@@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028344438 563052924 /nfs/dbraw/zinc/05/29/24/563052924.db2.gz GNOBXZHCXJWOKL-BVZFJXPGSA-N 2 2 428.536 4.254 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CC[N@@H+]([C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219258 563170425 /nfs/dbraw/zinc/17/04/25/563170425.db2.gz YVMHHVZDNUCECN-CLOONOSVSA-N 2 2 434.971 4.177 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CC[N@H+]([C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219258 563170426 /nfs/dbraw/zinc/17/04/26/563170426.db2.gz YVMHHVZDNUCECN-CLOONOSVSA-N 2 2 434.971 4.177 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 ZINC000013816140 563009251 /nfs/dbraw/zinc/00/92/51/563009251.db2.gz IKUJLRABEABAKF-IBGZPJMESA-N 2 2 431.371 4.380 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 ZINC000013816140 563009253 /nfs/dbraw/zinc/00/92/53/563009253.db2.gz IKUJLRABEABAKF-IBGZPJMESA-N 2 2 431.371 4.380 1 0 IIAFLP CCCC[N@@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000013863721 563013356 /nfs/dbraw/zinc/01/33/56/563013356.db2.gz GXELPJLAYDYLJB-LAUBAEHRSA-N 2 2 426.432 4.333 1 0 IIAFLP CCCC[N@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000013863721 563013357 /nfs/dbraw/zinc/01/33/57/563013357.db2.gz GXELPJLAYDYLJB-LAUBAEHRSA-N 2 2 426.432 4.333 1 0 IIAFLP CCCC[N@@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000026723282 563035695 /nfs/dbraw/zinc/03/56/95/563035695.db2.gz GXELPJLAYDYLJB-UWJYYQICSA-N 2 2 426.432 4.333 1 0 IIAFLP CCCC[N@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000026723282 563035696 /nfs/dbraw/zinc/03/56/96/563035696.db2.gz GXELPJLAYDYLJB-UWJYYQICSA-N 2 2 426.432 4.333 1 0 IIAFLP CCC[N@H+](CCN1CCN(c2[nH+]ccc3ccccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045260881 563127732 /nfs/dbraw/zinc/12/77/32/563127732.db2.gz LSHBKBMJDZRGEU-VWLOTQADSA-N 2 2 444.623 4.332 1 0 IIAFLP CCC[N@@H+](CCN1CCN(c2[nH+]ccc3ccccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045260881 563127733 /nfs/dbraw/zinc/12/77/33/563127733.db2.gz LSHBKBMJDZRGEU-VWLOTQADSA-N 2 2 444.623 4.332 1 0 IIAFLP FC(F)(F)c1ccc(-c2ccc(C[NH2+]C3CCN(CC[NH+]4CCOCC4)CC3)cc2)cc1 ZINC000045193584 563124051 /nfs/dbraw/zinc/12/40/51/563124051.db2.gz OCAMJGLNQKWHMM-UHFFFAOYSA-N 2 2 447.545 4.259 1 0 IIAFLP FC(F)(F)c1ccc(-c2ccc(C[NH2+]C3CC[NH+](CCN4CCOCC4)CC3)cc2)cc1 ZINC000045193584 563124052 /nfs/dbraw/zinc/12/40/52/563124052.db2.gz OCAMJGLNQKWHMM-UHFFFAOYSA-N 2 2 447.545 4.259 1 0 IIAFLP CC(C)=CCNC(=[NH2+])NCCCCCCCCN1CCCCCCCCNC(N)=[NH+]C1=O ZINC000045286318 563128383 /nfs/dbraw/zinc/12/83/83/563128383.db2.gz IGFVBSVIEQUWIY-UHFFFAOYSA-N 2 2 449.688 4.088 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000001551193 562922835 /nfs/dbraw/zinc/92/28/35/562922835.db2.gz GHJQICOITUKHSP-KRWDZBQOSA-N 2 2 431.371 4.380 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000001551193 562922836 /nfs/dbraw/zinc/92/28/36/562922836.db2.gz GHJQICOITUKHSP-KRWDZBQOSA-N 2 2 431.371 4.380 1 0 IIAFLP C[C@H]([C@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028344458 563052969 /nfs/dbraw/zinc/05/29/69/563052969.db2.gz GNOBXZHCXJWOKL-IQGLISFBSA-N 2 2 428.536 4.254 1 0 IIAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(NC3CCCCC3)c2cc1OC ZINC000040395308 563100726 /nfs/dbraw/zinc/10/07/26/563100726.db2.gz URRORBHEQPOYJW-UHFFFAOYSA-N 2 2 439.604 4.456 1 0 IIAFLP C[NH+]1CCN(c2ccc(Nc3nc4c(ccn4Cc4cc(F)cc(F)c4)c[nH+]3)cc2)CC1 ZINC000053184745 563141147 /nfs/dbraw/zinc/14/11/47/563141147.db2.gz NUGHKDSVAMDXTJ-UHFFFAOYSA-N 2 2 434.494 4.253 1 0 IIAFLP Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2c[nH+]ccc2n1-c1ccccc1 ZINC000072180287 563166876 /nfs/dbraw/zinc/16/68/76/563166876.db2.gz LDCODRLKXBCZOO-UHFFFAOYSA-N 2 2 430.483 4.311 1 0 IIAFLP Cc1ccccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073142029 563169065 /nfs/dbraw/zinc/16/90/65/563169065.db2.gz IBIHVLRGFHTDIY-JXMROGBWSA-N 2 2 433.487 4.203 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000013816160 563009359 /nfs/dbraw/zinc/00/93/59/563009359.db2.gz RDKPIVNTLCLZFP-LJQANCHMSA-N 2 2 430.478 4.092 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000013816160 563009360 /nfs/dbraw/zinc/00/93/60/563009360.db2.gz RDKPIVNTLCLZFP-LJQANCHMSA-N 2 2 430.478 4.092 1 0 IIAFLP CC(=[NH2+])N1CCC(Oc2ccc3c(c2)[nH+]cn3Cc2ccc3ccc(C(N)=[NH2+])cc3c2)CC1 ZINC000028019316 563050041 /nfs/dbraw/zinc/05/00/41/563050041.db2.gz AWEIIFPVOMBPBD-UHFFFAOYSA-N 3 2 440.551 4.362 1 0 IIAFLP O[C@H](C[NH2+]CC[NH2+]C1CCCC1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072178726 563166288 /nfs/dbraw/zinc/16/62/88/563166288.db2.gz XWXQZTOXODRRBR-MRXNPFEDSA-N 2 2 435.412 4.428 1 0 IIAFLP CC[NH+]1CCC(Nc2ccc3c(c2)/C(=C(\c2[nH]cc[nH+]2)c2cccc(F)c2)C(=O)N3)CC1 ZINC000084741200 563179061 /nfs/dbraw/zinc/17/90/61/563179061.db2.gz CYPOOUITBHWAKE-GHVJWSGMSA-N 2 2 431.515 4.356 1 0 IIAFLP COc1ccc(Cn2c3ccccc3[nH+]c2N2CCC([N@H+](C)CC3CCOCC3)CC2)cc1 ZINC000043066025 563117880 /nfs/dbraw/zinc/11/78/80/563117880.db2.gz TVKCCIBAUDHHBL-UHFFFAOYSA-N 2 2 448.611 4.420 1 0 IIAFLP COc1ccc(Cn2c3ccccc3[nH+]c2N2CCC([N@@H+](C)CC3CCOCC3)CC2)cc1 ZINC000043066025 563117881 /nfs/dbraw/zinc/11/78/81/563117881.db2.gz TVKCCIBAUDHHBL-UHFFFAOYSA-N 2 2 448.611 4.420 1 0 IIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccccc5o4)CC3)c2c1 ZINC000045187385 563122866 /nfs/dbraw/zinc/12/28/66/563122866.db2.gz CEULXHSCUGZVCK-VWLOTQADSA-N 2 2 431.536 4.277 1 0 IIAFLP C[N@H+](Cc1cccc(O)c1)[C@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)C1 ZINC000045334347 563130950 /nfs/dbraw/zinc/13/09/50/563130950.db2.gz UELCKRDGFRNDKU-QFIPXVFZSA-N 2 2 434.515 4.279 1 0 IIAFLP Cc1cc(NCCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(N2CC[NH+](C)CC2)[nH+]1 ZINC000084732251 563178804 /nfs/dbraw/zinc/17/88/04/563178804.db2.gz WORBHNIEIGWBJJ-UHFFFAOYSA-N 3 2 439.995 4.043 1 0 IIAFLP CCCn1c(Cc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000013473159 562988270 /nfs/dbraw/zinc/98/82/70/562988270.db2.gz WVGKVWTVHFQFDS-UHFFFAOYSA-N 2 2 447.564 4.122 1 0 IIAFLP COc1cc2[nH+]c(N3CC[NH+](C(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040845831 563107466 /nfs/dbraw/zinc/10/74/66/563107466.db2.gz JQYVHNNWBJLLSC-UHFFFAOYSA-N 2 2 427.593 4.312 1 0 IIAFLP C[C@@H](C[NH2+]C1CCC1)[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180006 563166739 /nfs/dbraw/zinc/16/67/39/563166739.db2.gz XWBMANYPQKGJFZ-ZBEGNZNMSA-N 2 2 435.412 4.426 1 0 IIAFLP CC(C)COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084687554 563175799 /nfs/dbraw/zinc/17/57/99/563175799.db2.gz PHSBLNQTZKZQLY-UHFFFAOYSA-N 2 2 430.556 4.263 1 0 IIAFLP C[C@H]1c2[nH+]c(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)C[NH3+] ZINC000084687939 563175841 /nfs/dbraw/zinc/17/58/41/563175841.db2.gz ATIDIHSQWJUBFD-LBPRGKRZSA-N 2 2 431.874 4.087 1 0 IIAFLP O=C(Nc1ccc(F)cc1)[C@H](c1cc2ccccc2o1)[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000095598953 563192325 /nfs/dbraw/zinc/19/23/25/563192325.db2.gz VFWDYOUUXAILAE-DEOSSOPVSA-N 2 2 430.483 4.469 3 0 IIAFLP C[C@@H]([C@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028344452 563052957 /nfs/dbraw/zinc/05/29/57/563052957.db2.gz GNOBXZHCXJWOKL-AVRWGWEMSA-N 2 2 428.536 4.254 1 0 IIAFLP C[C@H](C[NH+]1CCCC1)[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182210 563167407 /nfs/dbraw/zinc/16/74/07/563167407.db2.gz GPJLRDHKCWINTI-MLGOLLRUSA-N 2 2 435.412 4.380 1 0 IIAFLP C[C@@H](C[NH+]1CCCC1)[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182209 563167438 /nfs/dbraw/zinc/16/74/38/563167438.db2.gz GPJLRDHKCWINTI-BLLLJJGKSA-N 2 2 435.412 4.380 1 0 IIAFLP C[C@@H]1CC[C@@H]([N@@H+]2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073219256 563170441 /nfs/dbraw/zinc/17/04/41/563170441.db2.gz MYPHZBOANNRFAS-AGTLBBOYSA-N 2 2 432.543 4.051 1 0 IIAFLP C[C@@H]1CC[C@@H]([N@H+]2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073219256 563170443 /nfs/dbraw/zinc/17/04/43/563170443.db2.gz MYPHZBOANNRFAS-AGTLBBOYSA-N 2 2 432.543 4.051 1 0 IIAFLP COc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCC[NH+](C)C ZINC000040845762 563107390 /nfs/dbraw/zinc/10/73/90/563107390.db2.gz LYTSYCHITOYPQD-UHFFFAOYSA-N 2 2 448.354 4.366 1 0 IIAFLP CCC[N@H+](CCN1CCN(c2[nH+]ccc3ccccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045260878 563127760 /nfs/dbraw/zinc/12/77/60/563127760.db2.gz LSHBKBMJDZRGEU-RUZDIDTESA-N 2 2 444.623 4.332 1 0 IIAFLP CCC[N@@H+](CCN1CCN(c2[nH+]ccc3ccccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045260878 563127761 /nfs/dbraw/zinc/12/77/61/563127761.db2.gz LSHBKBMJDZRGEU-RUZDIDTESA-N 2 2 444.623 4.332 1 0 IIAFLP C[NH+]1CCN(C(=O)c2ccc(-c3c[nH+]c(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1 ZINC000095577514 563186349 /nfs/dbraw/zinc/18/63/49/563186349.db2.gz OZHSGHLFIJMSNI-UHFFFAOYSA-N 2 2 440.469 4.404 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1cccc(C(F)(F)F)c1)c1ccccn1 ZINC000013816207 563009449 /nfs/dbraw/zinc/00/94/49/563009449.db2.gz JPCYHIRZYSZQKJ-IBGZPJMESA-N 2 2 430.478 4.092 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1cccc(C(F)(F)F)c1)c1ccccn1 ZINC000013816207 563009450 /nfs/dbraw/zinc/00/94/50/563009450.db2.gz JPCYHIRZYSZQKJ-IBGZPJMESA-N 2 2 430.478 4.092 1 0 IIAFLP COc1cc(-c2nc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)co2)cc(OC)c1OC ZINC000072183822 563167667 /nfs/dbraw/zinc/16/76/67/563167667.db2.gz LEXYZCIEPBZMEA-UHFFFAOYSA-N 2 2 437.540 4.122 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CC[N@@H+]([C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073240685 563171306 /nfs/dbraw/zinc/17/13/06/563171306.db2.gz YVMHHVZDNUCECN-KBMIEXCESA-N 2 2 434.971 4.177 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CC[N@H+]([C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073240685 563171307 /nfs/dbraw/zinc/17/13/07/563171307.db2.gz YVMHHVZDNUCECN-KBMIEXCESA-N 2 2 434.971 4.177 1 0 IIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccccc5[nH]4)CC3)c2c1 ZINC000045193146 563123967 /nfs/dbraw/zinc/12/39/67/563123967.db2.gz SWFDKQICOFQYOE-SANMLTNESA-N 2 2 430.552 4.012 1 0 IIAFLP C[NH+]1CCC([N@@H+]2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000082159195 563174014 /nfs/dbraw/zinc/17/40/14/563174014.db2.gz MWOMEWMABYLMHK-AREMUKBSSA-N 2 2 432.543 4.005 1 0 IIAFLP C[NH+]1CCC([N@H+]2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000082159195 563174015 /nfs/dbraw/zinc/17/40/15/563174015.db2.gz MWOMEWMABYLMHK-AREMUKBSSA-N 2 2 432.543 4.005 1 0 IIAFLP CCOc1ccc2cc(-c3nn(CC4CC[NH+](CC)CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084687177 563175631 /nfs/dbraw/zinc/17/56/31/563175631.db2.gz LVLFINIOGMGQAX-UHFFFAOYSA-N 2 2 430.556 4.359 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000013816163 563009382 /nfs/dbraw/zinc/00/93/82/563009382.db2.gz RDKPIVNTLCLZFP-IBGZPJMESA-N 2 2 430.478 4.092 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000013816163 563009383 /nfs/dbraw/zinc/00/93/83/563009383.db2.gz RDKPIVNTLCLZFP-IBGZPJMESA-N 2 2 430.478 4.092 1 0 IIAFLP COCC(COC)[NH2+]Cc1c(C)[nH+]c2n1c1cccnc1n2-c1c(C)cc(C)cc1Cl ZINC000028948020 563069256 /nfs/dbraw/zinc/06/92/56/563069256.db2.gz AKBFVFJQOIVWMW-UHFFFAOYSA-N 2 2 441.963 4.003 1 0 IIAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(NC3CCCC3)c2cc1OC ZINC000040893383 563110151 /nfs/dbraw/zinc/11/01/51/563110151.db2.gz TUDCKYDUSCUGGO-UHFFFAOYSA-N 2 2 425.577 4.066 1 0 IIAFLP C[C@@H](C[NH+]1CCCC1)[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182207 563167433 /nfs/dbraw/zinc/16/74/33/563167433.db2.gz GPJLRDHKCWINTI-LRDDRELGSA-N 2 2 435.412 4.380 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 ZINC000013816136 563009264 /nfs/dbraw/zinc/00/92/64/563009264.db2.gz IKUJLRABEABAKF-LJQANCHMSA-N 2 2 431.371 4.380 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 ZINC000013816136 563009266 /nfs/dbraw/zinc/00/92/66/563009266.db2.gz IKUJLRABEABAKF-LJQANCHMSA-N 2 2 431.371 4.380 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccccn1)c1ccc(Cl)cc1Cl ZINC000013816149 563009275 /nfs/dbraw/zinc/00/92/75/563009275.db2.gz XRPIJWCQNWUHIE-SFHVURJKSA-N 2 2 431.371 4.380 1 0 IIAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccccn1)c1ccc(Cl)cc1Cl ZINC000013816149 563009277 /nfs/dbraw/zinc/00/92/77/563009277.db2.gz XRPIJWCQNWUHIE-SFHVURJKSA-N 2 2 431.371 4.380 1 0 IIAFLP CC(=[NH2+])N1CCC(Oc2ccc3[nH+]cn(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 ZINC000028085527 563050221 /nfs/dbraw/zinc/05/02/21/563050221.db2.gz FFZUQOPZHWMDIX-UHFFFAOYSA-N 3 2 440.551 4.362 1 0 IIAFLP COc1cc2c(cc1OCC[NH2+]C1CC1)[nH+]cc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040936739 563112873 /nfs/dbraw/zinc/11/28/73/563112873.db2.gz ABKRRHKOOYNBDC-UHFFFAOYSA-N 2 2 444.894 4.009 1 0 IIAFLP O=C1COc2ccccc2N1CC[NH+]1CCC([NH2+]Cc2ccc(-c3cccs3)cc2)CC1 ZINC000045201258 563124662 /nfs/dbraw/zinc/12/46/62/563124662.db2.gz KUXGCEJWYRKIJB-UHFFFAOYSA-N 2 2 447.604 4.395 1 0 IIAFLP C[NH+]1CCN(c2ccc(-c3c[nH+]c4c(c3)[C@H](Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049808510 563140341 /nfs/dbraw/zinc/14/03/41/563140341.db2.gz AICITFZVAAKYOZ-KRWDZBQOSA-N 2 2 435.522 4.316 1 0 IIAFLP C[C@H](C[NH2+]C1CCC1)[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180009 563166735 /nfs/dbraw/zinc/16/67/35/563166735.db2.gz XWBMANYPQKGJFZ-BDJLRTHQSA-N 2 2 435.412 4.426 1 0 IIAFLP C[C@@H]1CC[C@H]([N@@H+]2CC[C@@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073239917 563171192 /nfs/dbraw/zinc/17/11/92/563171192.db2.gz MYPHZBOANNRFAS-FHLBMDLUSA-N 2 2 432.543 4.051 1 0 IIAFLP C[C@@H]1CC[C@H]([N@H+]2CC[C@@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073239917 563171193 /nfs/dbraw/zinc/17/11/93/563171193.db2.gz MYPHZBOANNRFAS-FHLBMDLUSA-N 2 2 432.543 4.051 1 0 IIAFLP CCCCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084723949 563178125 /nfs/dbraw/zinc/17/81/25/563178125.db2.gz XHRZOMIMLIVCLD-UHFFFAOYSA-N 2 2 430.556 4.407 1 0 IIAFLP CN(c1cc(NC(=O)c2ccc(F)cc2)cc[nH+]1)C1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000045228002 563125654 /nfs/dbraw/zinc/12/56/54/563125654.db2.gz JXBFUSRTMOBGSW-UHFFFAOYSA-N 2 2 434.515 4.279 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CC[N@@H+]([C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073240687 563171372 /nfs/dbraw/zinc/17/13/72/563171372.db2.gz YVMHHVZDNUCECN-UQBPGWFLSA-N 2 2 434.971 4.177 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CC[N@H+]([C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073240687 563171373 /nfs/dbraw/zinc/17/13/73/563171373.db2.gz YVMHHVZDNUCECN-UQBPGWFLSA-N 2 2 434.971 4.177 1 0 IIAFLP CCOc1ccc2cc(-c3nn(CCC4CC[NH+](C)CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084672320 563175613 /nfs/dbraw/zinc/17/56/13/563175613.db2.gz VMJDTDAOGXXLRF-UHFFFAOYSA-N 2 2 430.556 4.359 1 0 IIAFLP C[NH+]1CCN(Cc2cccc(-c3cc(NCCCn4cc[nH+]c4)c4ccccc4[nH+]3)c2)CC1 ZINC000028246848 563052211 /nfs/dbraw/zinc/05/22/11/563052211.db2.gz STQGDTJVPDFSBX-UHFFFAOYSA-N 3 2 440.595 4.348 1 0 IIAFLP C[C@H](C[NH+]1CCCC1)[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182208 563167426 /nfs/dbraw/zinc/16/74/26/563167426.db2.gz GPJLRDHKCWINTI-WBMJQRKESA-N 2 2 435.412 4.380 1 0 IIAFLP CC[NH+]1CCN(c2nc(NCCCNc3cc[nH+]c4cc(Cl)ccc34)cc(C)[nH+]2)CC1 ZINC000084739069 563178931 /nfs/dbraw/zinc/17/89/31/563178931.db2.gz ZBLCEIBNOOBMTF-UHFFFAOYSA-N 3 2 439.995 4.043 1 0 IIAFLP CC[NH+]1CCN(c2nc(C)cc(NCCCNc3cc[nH+]c4cc(Cl)ccc34)n2)CC1 ZINC000084739069 563178932 /nfs/dbraw/zinc/17/89/32/563178932.db2.gz ZBLCEIBNOOBMTF-UHFFFAOYSA-N 2 2 439.995 4.043 1 0 IIAFLP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)C)CC4)ccc32)cc1 ZINC000028818111 563064792 /nfs/dbraw/zinc/06/47/92/563064792.db2.gz SSRXSLUJFGLVJI-MHZLTWQESA-N 2 2 437.628 4.067 1 0 IIAFLP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)C)CC4)ccc32)cc1 ZINC000028818111 563064793 /nfs/dbraw/zinc/06/47/93/563064793.db2.gz SSRXSLUJFGLVJI-MHZLTWQESA-N 2 2 437.628 4.067 1 0 IIAFLP C[C@@H](C[NH2+]C1CCC1)[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180008 563166752 /nfs/dbraw/zinc/16/67/52/563166752.db2.gz XWBMANYPQKGJFZ-MEDUHNTESA-N 2 2 435.412 4.426 1 0 IIAFLP O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-n3cc[nH+]c3)n2)CC1 ZINC000012356337 562981307 /nfs/dbraw/zinc/98/13/07/562981307.db2.gz TXLLMBFXXGBJFH-UHFFFAOYSA-N 2 2 444.366 4.216 1 0 IIAFLP C[N@H+](Cc1ccccc1)C1CC[NH+](C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557075 562993286 /nfs/dbraw/zinc/99/32/86/562993286.db2.gz ZHPQQZJJWUOHFA-JOCHJYFZSA-N 2 2 446.574 4.226 1 0 IIAFLP C[N@@H+](Cc1ccccc1)C1CC[NH+](C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557075 562993287 /nfs/dbraw/zinc/99/32/87/562993287.db2.gz ZHPQQZJJWUOHFA-JOCHJYFZSA-N 2 2 446.574 4.226 1 0 IIAFLP CNC(=O)N1CC[NH+](Cc2ccc(-c3ccn4c(c3)[nH+]cc4-c3ccccc3)cc2)CC1 ZINC000014944987 563015233 /nfs/dbraw/zinc/01/52/33/563015233.db2.gz YGQOGVAIMSUGMK-UHFFFAOYSA-N 2 2 425.536 4.125 1 0 IIAFLP CC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4O)C[C@@H]1[N@@H+](CC1CC1)CC[C@@]532 ZINC000028009277 563049529 /nfs/dbraw/zinc/04/95/29/563049529.db2.gz KQAUZBBJUMKUBZ-GBQNYCKYSA-N 2 2 441.575 4.190 1 0 IIAFLP CC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4O)C[C@@H]1[N@H+](CC1CC1)CC[C@@]532 ZINC000028009277 563049530 /nfs/dbraw/zinc/04/95/30/563049530.db2.gz KQAUZBBJUMKUBZ-GBQNYCKYSA-N 2 2 441.575 4.190 1 0 IIAFLP CN1CC[N@H+](C)C[C@@H]1C[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125960 563074498 /nfs/dbraw/zinc/07/44/98/563074498.db2.gz LWWGLIWPTBCFBC-XMMPIXPASA-N 2 2 447.602 4.308 1 0 IIAFLP CN1CC[N@@H+](C)C[C@@H]1C[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125960 563074499 /nfs/dbraw/zinc/07/44/99/563074499.db2.gz LWWGLIWPTBCFBC-XMMPIXPASA-N 2 2 447.602 4.308 1 0 IIAFLP COc1cc[nH+]cc1-c1ccc2c(c1)occ(-c1ccc(N3CC[C@@H]([NH+](C)C)C3)nc1)c2=O ZINC000036351583 563093419 /nfs/dbraw/zinc/09/34/19/563093419.db2.gz GOBMQLOIUCACAA-LJQANCHMSA-N 2 2 442.519 4.066 1 0 IIAFLP c1ccc(C[NH2+]Cc2ccc(C[N@@H+]3CC[NH2+]CCCCCc4cccc(n4)CC3)cc2)nc1 ZINC000045318592 563130096 /nfs/dbraw/zinc/13/00/96/563130096.db2.gz QFZFHODNAYEZEY-UHFFFAOYSA-N 3 2 443.639 4.127 1 0 IIAFLP c1ccc(C[NH2+]Cc2ccc(C[N@H+]3CC[NH2+]CCCCCc4cccc(n4)CC3)cc2)nc1 ZINC000045318592 563130097 /nfs/dbraw/zinc/13/00/97/563130097.db2.gz QFZFHODNAYEZEY-UHFFFAOYSA-N 3 2 443.639 4.127 1 0 IIAFLP C[NH+]1CCC([N@@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000073221224 563170633 /nfs/dbraw/zinc/17/06/33/563170633.db2.gz MWOMEWMABYLMHK-SANMLTNESA-N 2 2 432.543 4.005 1 0 IIAFLP C[NH+]1CCC([N@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000073221224 563170635 /nfs/dbraw/zinc/17/06/35/563170635.db2.gz MWOMEWMABYLMHK-SANMLTNESA-N 2 2 432.543 4.005 1 0 IIAFLP C[C@@H]1CC[C@@H]([N@@H+]2CC[C@@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073239919 563171161 /nfs/dbraw/zinc/17/11/61/563171161.db2.gz MYPHZBOANNRFAS-VGYIUAJSSA-N 2 2 432.543 4.051 1 0 IIAFLP C[C@@H]1CC[C@@H]([N@H+]2CC[C@@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)C[NH2+]1 ZINC000073239919 563171163 /nfs/dbraw/zinc/17/11/63/563171163.db2.gz MYPHZBOANNRFAS-VGYIUAJSSA-N 2 2 432.543 4.051 1 0 IIAFLP C[C@@H]1c2[nH+]c(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)C[NH3+] ZINC000084687940 563175848 /nfs/dbraw/zinc/17/58/48/563175848.db2.gz ATIDIHSQWJUBFD-GFCCVEGCSA-N 2 2 431.874 4.087 1 0 IIAFLP Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)CC1 ZINC000008680688 562961648 /nfs/dbraw/zinc/96/16/48/562961648.db2.gz ICJCBXYUQYODIT-UHFFFAOYSA-N 2 2 441.019 4.395 3 0 IIAFLP C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028344446 563052988 /nfs/dbraw/zinc/05/29/88/563052988.db2.gz GNOBXZHCXJWOKL-CJAUYULYSA-N 2 2 428.536 4.254 1 0 IIAFLP O=C(NCCC[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-n2cc[nH+]c2)c1 ZINC000029399017 563079258 /nfs/dbraw/zinc/07/92/58/563079258.db2.gz OHIYEDUJYUSSGN-NRFANRHFSA-N 2 2 435.547 4.478 1 0 IIAFLP O=C(NCCC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-n2cc[nH+]c2)c1 ZINC000029399017 563079260 /nfs/dbraw/zinc/07/92/60/563079260.db2.gz OHIYEDUJYUSSGN-NRFANRHFSA-N 2 2 435.547 4.478 1 0 IIAFLP C[N@H+](Cc1cccc(O)c1)[C@@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)C1 ZINC000045334345 563130969 /nfs/dbraw/zinc/13/09/69/563130969.db2.gz UELCKRDGFRNDKU-JOCHJYFZSA-N 2 2 434.515 4.279 1 0 IIAFLP Cc1cccc(N2CC[NH+](CCCCCC[NH+]3CCN(c4cccc(C)[nH+]4)CC3)CC2)c1 ZINC000053314426 563142216 /nfs/dbraw/zinc/14/22/16/563142216.db2.gz PBQPCCMEDMVKBH-UHFFFAOYSA-N 3 2 435.660 4.203 1 0 IIAFLP FC(F)(F)c1ccc(C[NH+]2CCN(c3nc(NCc4ccccc4)cc[nH+]3)CC2)cc1 ZINC000071330337 563162477 /nfs/dbraw/zinc/16/24/77/563162477.db2.gz DJGMYIDYBQPJKX-UHFFFAOYSA-N 2 2 427.474 4.430 1 0 IIAFLP Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2c[nH+]ccc2n1-c1ccccc1 ZINC000072180183 563166762 /nfs/dbraw/zinc/16/67/62/563166762.db2.gz KCNCOEDICAEBKM-UHFFFAOYSA-N 2 2 448.473 4.450 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CC[N@@H+]([C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219261 563170447 /nfs/dbraw/zinc/17/04/47/563170447.db2.gz YVMHHVZDNUCECN-DFBJGRDBSA-N 2 2 434.971 4.177 1 0 IIAFLP O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CC[N@H+]([C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219261 563170449 /nfs/dbraw/zinc/17/04/49/563170449.db2.gz YVMHHVZDNUCECN-DFBJGRDBSA-N 2 2 434.971 4.177 1 0 IIAFLP Nc1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)[NH2+]Cc3cscn3)c2)cc[nH+]1 ZINC000084691032 563176577 /nfs/dbraw/zinc/17/65/77/563176577.db2.gz OLWPDQUBMRWMIJ-QFIPXVFZSA-N 2 2 429.549 4.127 1 0 IIAFLP Cc1cccc2[nH+]ccc(NCC[NH2+]CC[NH2+]CCNc3cc[nH+]c4cccc(C)c34)c12 ZINC000084707198 563176998 /nfs/dbraw/zinc/17/69/98/563176998.db2.gz LDUNCHWCFNFXFI-UHFFFAOYSA-N 4 2 428.584 4.103 1 0 IIAFLP O=C(CCCCC[NH+]1CCN(c2[nH]c3ccccc3[nH+]2)CC1)N[C@H]1CCCc2ccccc21 ZINC000013586540 562995319 /nfs/dbraw/zinc/99/53/19/562995319.db2.gz XJDKGSGTCUENMS-QHCPKHFHSA-N 2 2 445.611 4.439 1 0 IIAFLP CCCC[N@@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000026723727 563035753 /nfs/dbraw/zinc/03/57/53/563035753.db2.gz GXELPJLAYDYLJB-DYESRHJHSA-N 2 2 426.432 4.333 1 0 IIAFLP CCCC[N@H+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000026723727 563035754 /nfs/dbraw/zinc/03/57/54/563035754.db2.gz GXELPJLAYDYLJB-DYESRHJHSA-N 2 2 426.432 4.333 1 0 IIAFLP C[C@H](Oc1cc(-c2cnn(CC3C[NH2+]C3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035997990 563090683 /nfs/dbraw/zinc/09/06/83/563090683.db2.gz IEURRAGGWNFCGM-NSHDSACASA-N 2 2 436.318 4.333 1 0 IIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCc4c[nH]c5ccccc45)CC3)c2c1 ZINC000045211091 563125283 /nfs/dbraw/zinc/12/52/83/563125283.db2.gz LCHUZNYNBZPINM-MHZLTWQESA-N 2 2 444.579 4.055 1 0 IIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4nc5ccccc5s4)CC3)c2c1 ZINC000045324913 563130986 /nfs/dbraw/zinc/13/09/86/563130986.db2.gz LCUGSNBFNNYYOF-QHCPKHFHSA-N 2 2 448.592 4.141 1 0 IIAFLP Cc1c(F)cccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2c[nH+]ccc2n1-c1ccccc1 ZINC000072180288 563166841 /nfs/dbraw/zinc/16/68/41/563166841.db2.gz MPYQQGSSQREHPC-UHFFFAOYSA-N 2 2 430.483 4.311 1 0 IIAFLP O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084708997 563177130 /nfs/dbraw/zinc/17/71/30/563177130.db2.gz XFVGWEJQGGMTKW-HNNXBMFYSA-N 2 2 444.929 4.383 1 0 IIAFLP O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084708997 563177131 /nfs/dbraw/zinc/17/71/31/563177131.db2.gz XFVGWEJQGGMTKW-HNNXBMFYSA-N 2 2 444.929 4.383 1 0 IIAFLP CC[NH+]1CCC(Nc2ccc3c(c2)/C(=C(/c2[nH]cc[nH+]2)c2cccc(F)c2)C(=O)N3)CC1 ZINC000003820441 562938804 /nfs/dbraw/zinc/93/88/04/562938804.db2.gz CYPOOUITBHWAKE-FCQUAONHSA-N 2 2 431.515 4.356 1 0 IIAFLP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccsc2)CCO3)CC1 ZINC000011790387 562979303 /nfs/dbraw/zinc/97/93/03/562979303.db2.gz HALJMYBMMMXYCR-UHFFFAOYSA-N 2 2 435.593 4.021 1 0 IIAFLP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccsc2)CCO3)CC1 ZINC000011790387 562979304 /nfs/dbraw/zinc/97/93/04/562979304.db2.gz HALJMYBMMMXYCR-UHFFFAOYSA-N 2 2 435.593 4.021 1 0 IIAFLP COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)C)CC4)ccc32)cc1 ZINC000028818113 563064763 /nfs/dbraw/zinc/06/47/63/563064763.db2.gz SSRXSLUJFGLVJI-HHHXNRCGSA-N 2 2 437.628 4.067 1 0 IIAFLP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)C)CC4)ccc32)cc1 ZINC000028818113 563064764 /nfs/dbraw/zinc/06/47/64/563064764.db2.gz SSRXSLUJFGLVJI-HHHXNRCGSA-N 2 2 437.628 4.067 1 0 IIAFLP O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[NH+](C[C@@H]2CCC[N@H+](CC3CC3)C2)CC1 ZINC000035861059 563090167 /nfs/dbraw/zinc/09/01/67/563090167.db2.gz AYGDAGGEXLYLEB-KRWDZBQOSA-N 2 2 425.404 4.265 1 0 IIAFLP O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[NH+](C[C@@H]2CCC[N@@H+](CC3CC3)C2)CC1 ZINC000035861059 563090168 /nfs/dbraw/zinc/09/01/68/563090168.db2.gz AYGDAGGEXLYLEB-KRWDZBQOSA-N 2 2 425.404 4.265 1 0 IIAFLP C[NH+]1CCN(c2ccc(Nc3c(C(N)=O)c[nH+]c4cc(-c5ccoc5)ccc43)cc2)CC1 ZINC000053064468 563140917 /nfs/dbraw/zinc/14/09/17/563140917.db2.gz NIKQCPNLJPYFTQ-UHFFFAOYSA-N 2 2 427.508 4.089 1 0 IIAFLP C[C@H](C[NH2+]C1CCC1)[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180007 563166741 /nfs/dbraw/zinc/16/67/41/563166741.db2.gz XWBMANYPQKGJFZ-BZNIZROVSA-N 2 2 435.412 4.426 1 0 IIAFLP Cc1ccc(F)cc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073196291 563169913 /nfs/dbraw/zinc/16/99/13/563169913.db2.gz REUHDVMAKJBPJL-AATRIKPKSA-N 2 2 432.503 4.154 1 0 IIAFLP COCC[NH+]1CCN(c2ccc(Nc3nc4c(ccn4C4CCCCC4)c[nH+]3)cc2)CC1 ZINC000052961874 563140920 /nfs/dbraw/zinc/14/09/20/563140920.db2.gz CJVSJNDBBZIPFI-UHFFFAOYSA-N 2 2 434.588 4.449 1 0 IIAFLP O=c1[nH]c2c(s1)c(CC[NH2+]CCCCCC[NH2+]CC(F)(F)c1ccccc1)ccc2O ZINC000003799443 562938222 /nfs/dbraw/zinc/93/82/22/562938222.db2.gz HQMPBZLOQVAZHO-UHFFFAOYSA-N 2 2 449.567 4.369 1 0 IIAFLP C[NH+]1CCN([C@H](CN2CC[NH+](Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646123 563060769 /nfs/dbraw/zinc/06/07/69/563060769.db2.gz IBLBPEMZQKEEHM-MUUNZHRXSA-N 2 2 446.614 4.085 1 0 IIAFLP COc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1CNC(=O)N1CC[NH+](C)CC1 ZINC000029249319 563077326 /nfs/dbraw/zinc/07/73/26/563077326.db2.gz AZACBQCVYISLJE-UHFFFAOYSA-N 2 2 439.947 4.097 1 0 IIAFLP C[C@@H](Oc1cc(-c2cnn(CC3C[NH2+]C3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035997991 563090669 /nfs/dbraw/zinc/09/06/69/563090669.db2.gz IEURRAGGWNFCGM-LLVKDONJSA-N 2 2 436.318 4.333 1 0 IIAFLP Cc1cccc(C(=O)Nc2cc[nH+]c(N(C)C3CC[NH+](Cc4cccc(O)c4)CC3)c2)c1 ZINC000045334660 563131107 /nfs/dbraw/zinc/13/11/07/563131107.db2.gz ISADBOWCBPACME-UHFFFAOYSA-N 2 2 430.552 4.449 1 0 IIAFLP CC(C)([NH3+])C(=O)N1CCn2c([nH+]c(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1 ZINC000072109941 563163318 /nfs/dbraw/zinc/16/33/18/563163318.db2.gz MTXUAKHFUYWWHV-UHFFFAOYSA-N 2 2 427.911 4.166 1 0 IIAFLP C[NH+](C)CCC[NH2+]Cc1cccc2c1Oc1c(C[NH2+]CCC[NH+](C)C)cccc1C2(C)C ZINC000040466793 563103957 /nfs/dbraw/zinc/10/39/57/563103957.db2.gz FRSZANFGKCEETE-UHFFFAOYSA-N 4 2 438.660 4.201 1 0 IIAFLP C[NH+]1CCN(c2ccc(-c3c[nH+]c4c(c3)[C@@H](Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049808509 563140357 /nfs/dbraw/zinc/14/03/57/563140357.db2.gz AICITFZVAAKYOZ-QGZVFWFLSA-N 2 2 435.522 4.316 1 0 IIAFLP CC(C)C[NH+](CCCN1CC[NH+](CCC[NH2+]Cc2ccc(Cl)cc2)CC1)CC(C)C ZINC000027207728 563040888 /nfs/dbraw/zinc/04/08/88/563040888.db2.gz TXTSWLXMRQOBHI-UHFFFAOYSA-N 3 2 437.116 4.441 1 0 IIAFLP Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC[NH+]3CCOCC3)cc2)n2c[nH+]cc12 ZINC000028642458 563060540 /nfs/dbraw/zinc/06/05/40/563060540.db2.gz RCDKTEIYEZIQCO-UHFFFAOYSA-N 2 2 443.551 4.468 1 0 IIAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(NCc3ccccc3)c2cc1OC ZINC000040900298 563110948 /nfs/dbraw/zinc/11/09/48/563110948.db2.gz KQYAYTBFGHBGOP-UHFFFAOYSA-N 2 2 447.583 4.324 1 0 IIAFLP COc1ccc2c(c1)[nH]c1c2C2(CC[NH+](CC3CC3)CC2)C[N@H+](Cc2ccccc2)[C@H]1CO ZINC000095865114 563194535 /nfs/dbraw/zinc/19/45/35/563194535.db2.gz XSPPGFNEVWHKHO-VWLOTQADSA-N 2 2 445.607 4.469 1 0 IIAFLP COc1ccc2c(c1)[nH]c1c2C2(CC[NH+](CC3CC3)CC2)C[N@@H+](Cc2ccccc2)[C@H]1CO ZINC000095865114 563194537 /nfs/dbraw/zinc/19/45/37/563194537.db2.gz XSPPGFNEVWHKHO-VWLOTQADSA-N 2 2 445.607 4.469 1 0 IIAFLP