smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)cc1 ZINC000012030483 562958734 /nfs/dbraw/zinc/95/87/34/562958734.db2.gz HXDKEKUVARVYFW-UHFFFAOYSA-N 2 2 459.590 4.528 1 0 JJAFLP COc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)cc1 ZINC000012030483 562958736 /nfs/dbraw/zinc/95/87/36/562958736.db2.gz HXDKEKUVARVYFW-UHFFFAOYSA-N 2 2 459.590 4.528 1 0 JJAFLP COc1ccc(NCc2c[nH+]c[nH]2)c(C(=O)NC2CC[NH+](Cc3ccc4ccccc4c3)CC2)c1 ZINC000028525450 563067553 /nfs/dbraw/zinc/06/75/53/563067553.db2.gz WJTFHIFZYXHLNQ-UHFFFAOYSA-N 2 2 469.589 4.578 1 0 JJAFLP COc1ccc(NCc2c[nH]c[nH+]2)c(C(=O)NC2CC[NH+](Cc3ccc4ccccc4c3)CC2)c1 ZINC000028525450 563067555 /nfs/dbraw/zinc/06/75/55/563067555.db2.gz WJTFHIFZYXHLNQ-UHFFFAOYSA-N 2 2 469.589 4.578 1 0 JJAFLP COc1ccccc1N1CC[NH+](CCCOc2ccc(-c3cn4cc(C)ccc4[nH+]3)cc2)CC1 ZINC000028711417 563076487 /nfs/dbraw/zinc/07/64/87/563076487.db2.gz KAURFNYKOIEFHA-UHFFFAOYSA-N 2 2 456.590 4.909 1 0 JJAFLP O=S(=O)(Nc1ccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)cc1)c1ccccc1C(F)(F)F ZINC000045168306 563173711 /nfs/dbraw/zinc/17/37/11/563173711.db2.gz AWRWLOPXPSDJPR-UHFFFAOYSA-N 2 2 495.611 4.999 1 0 JJAFLP COc1cccc(CNC(=O)c2cccc(-c3cccc(C[NH+]4CCC([NH+]5CCCC5)CC4)c3)n2)c1 ZINC000045210652 563179488 /nfs/dbraw/zinc/17/94/88/563179488.db2.gz GXVBFUZPKNQBBE-UHFFFAOYSA-N 2 2 484.644 4.747 1 0 JJAFLP Cc1cccc(-c2ccc(C[NH2+]C3CC[NH+](C[C@@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cn2)c1 ZINC000045211068 563179542 /nfs/dbraw/zinc/17/95/42/563179542.db2.gz GWFSWNSGCJWIRV-XMMPIXPASA-N 2 2 482.603 4.862 1 0 JJAFLP O[C@@H](C[NH2+]CC[NH2+]Cc1ccccc1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045372395 563193831 /nfs/dbraw/zinc/19/38/31/563193831.db2.gz PDXDKZUJFFIYQL-SFHVURJKSA-N 2 2 457.418 4.685 1 0 JJAFLP CC(=[NH2+])N1CCC(Oc2ccc3[nH+]c(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 ZINC000009998611 562957053 /nfs/dbraw/zinc/95/70/53/562957053.db2.gz JABMRQOJSAZJAD-UHFFFAOYSA-N 3 2 454.578 4.671 1 0 in-vivo JJAFLP CCc1[nH+]c2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1 ZINC000013441129 562963274 /nfs/dbraw/zinc/96/32/74/562963274.db2.gz RDISPMRBPXPXDR-UHFFFAOYSA-N 3 2 468.605 4.925 1 0 JJAFLP CCCN(c1cccc[nH+]1)C1CC[NH+](C[C@H]2CN(C(=O)N3CCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000013487338 562967761 /nfs/dbraw/zinc/96/77/61/562967761.db2.gz VFWZVVDVMDAVKC-AHKZPQOWSA-N 2 2 475.681 4.694 1 0 JJAFLP COc1ccc(Br)cc1-c1nc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)co1 ZINC000026163415 563022928 /nfs/dbraw/zinc/02/29/28/563022928.db2.gz MLHOXJCQVSTIML-UHFFFAOYSA-N 2 2 456.384 4.867 1 0 JJAFLP Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH+]c(C)cc(N3CC[NH2+]CC3)c2c1 ZINC000026729520 563034155 /nfs/dbraw/zinc/03/41/55/563034155.db2.gz MNYODQSAKDAGDY-UHFFFAOYSA-N 2 2 487.050 4.930 1 0 JJAFLP CCCCN1C(=O)N(Cc2ccccc2F)C2(CC[NH+](Cc3ccc(-n4cc[nH+]c4)cc3)CC2)C1=O ZINC000028704470 563075164 /nfs/dbraw/zinc/07/51/64/563075164.db2.gz QHQVEAJEFHEAMT-UHFFFAOYSA-N 2 2 489.595 4.611 1 0 JJAFLP COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCCn3cc[nH+]c3)cc2)cc1 ZINC000029131487 563097162 /nfs/dbraw/zinc/09/71/62/563097162.db2.gz VIVBQTNJOSDWAQ-WNCULLNHSA-N 2 2 477.630 4.553 1 0 JJAFLP Cc1cccc(/C=C/c2ccc3[nH+]c(NC4CCN(CC[NH3+])CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134079 563097619 /nfs/dbraw/zinc/09/76/19/563097619.db2.gz MEQHKGBHZGFETC-BQYQJAHWSA-N 2 2 496.659 4.807 1 0 JJAFLP O[C@]12CCCCCC[C@@H]3CC[N@H+]4CCC[C@](O)(CCCCCC[C@@H]5CC[NH+](CCC1)[C@H]2O5)[C@@H]4O3 ZINC000033817780 563110871 /nfs/dbraw/zinc/11/08/71/563110871.db2.gz XBUGUOQUMLNGNN-BNNSEFEDSA-N 2 2 478.718 4.565 1 0 JJAFLP O[C@]12CCCCCC[C@@H]3CC[N@@H+]4CCC[C@](O)(CCCCCC[C@@H]5CC[NH+](CCC1)[C@H]2O5)[C@@H]4O3 ZINC000033817780 563110872 /nfs/dbraw/zinc/11/08/72/563110872.db2.gz XBUGUOQUMLNGNN-BNNSEFEDSA-N 2 2 478.718 4.565 1 0 JJAFLP Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1[nH]cc(-c2ccncc2)[nH+]1 ZINC000040393740 563138530 /nfs/dbraw/zinc/13/85/30/563138530.db2.gz IBXHREDWDHDYCU-UHFFFAOYSA-N 2 2 481.604 4.523 1 0 JJAFLP Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1[nH]cc(-c2ccncc2)[nH+]1 ZINC000040393740 563138531 /nfs/dbraw/zinc/13/85/31/563138531.db2.gz IBXHREDWDHDYCU-UHFFFAOYSA-N 2 2 481.604 4.523 1 0 JJAFLP C[N@@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413733 563141161 /nfs/dbraw/zinc/14/11/61/563141161.db2.gz XWVPAMSXCIHGDF-ZWKOTPCHSA-N 2 2 482.839 4.734 1 0 JJAFLP C[N@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413733 563141163 /nfs/dbraw/zinc/14/11/63/563141163.db2.gz XWVPAMSXCIHGDF-ZWKOTPCHSA-N 2 2 482.839 4.734 1 0 JJAFLP C[NH+]1CC[C@@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413733 563141165 /nfs/dbraw/zinc/14/11/65/563141165.db2.gz XWVPAMSXCIHGDF-ZWKOTPCHSA-N 2 2 482.839 4.734 1 0 JJAFLP C[NH+]1CC[C@@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413733 563141166 /nfs/dbraw/zinc/14/11/66/563141166.db2.gz XWVPAMSXCIHGDF-ZWKOTPCHSA-N 2 2 482.839 4.734 1 0 JJAFLP COc1cc2[nH+]ccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H](C)[NH+]1CCOCC1 ZINC000040913470 563154912 /nfs/dbraw/zinc/15/49/12/563154912.db2.gz SBGGEGBXNPOMAC-GIZXNFQBSA-N 2 2 484.959 4.995 1 0 JJAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCC[N@H+](C)CC1 ZINC000040936265 563157943 /nfs/dbraw/zinc/15/79/43/563157943.db2.gz MNIKDNDTLYKAEP-UHFFFAOYSA-N 2 2 488.419 4.925 1 0 JJAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCC[N@@H+](C)CC1 ZINC000040936265 563157945 /nfs/dbraw/zinc/15/79/45/563157945.db2.gz MNIKDNDTLYKAEP-UHFFFAOYSA-N 2 2 488.419 4.925 1 0 JJAFLP CC(=O)Nc1ccc(C[NH+]2CCC(N(C)c3cc(NC(=O)c4cccc(F)c4)cc[nH+]3)CC2)cc1 ZINC000045187539 563174437 /nfs/dbraw/zinc/17/44/37/563174437.db2.gz ZBMVUCIOCZAHSE-UHFFFAOYSA-N 2 2 475.568 4.532 1 0 JJAFLP O[C@H](C[NH2+]CC[NH2+]Cc1ccccc1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045372400 563193849 /nfs/dbraw/zinc/19/38/49/563193849.db2.gz PDXDKZUJFFIYQL-GOSISDBHSA-N 2 2 457.418 4.685 1 0 JJAFLP C[NH+]1CCN(c2ccc(-c3c[nH+]c4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)cn2)CC1 ZINC000049803298 563204122 /nfs/dbraw/zinc/20/41/22/563204122.db2.gz CSYSNPSPLOLFFI-UHFFFAOYSA-N 2 2 469.420 4.634 1 0 in-vitro JJAFLP O=c1c2ccccc2cc2n1Cc1c-2nc2cccc(Cl)c2c1C[NH2+]CCCn1cc[nH+]c1 ZINC000058563699 563207367 /nfs/dbraw/zinc/20/73/67/563207367.db2.gz DUEOEWPHIUPMHV-UHFFFAOYSA-N 2 2 455.949 4.608 1 0 JJAFLP O=c1c2ccccc2cc2n1Cc1c-2nc2cc(Cl)ccc2c1C[NH2+]CCCn1cc[nH+]c1 ZINC000058563841 563207374 /nfs/dbraw/zinc/20/73/74/563207374.db2.gz JIAWNSVHGPTRSA-UHFFFAOYSA-N 2 2 455.949 4.608 1 0 JJAFLP CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000058650384 563208594 /nfs/dbraw/zinc/20/85/94/563208594.db2.gz LZBVDXKZVXPKHV-VWLOTQADSA-N 2 2 462.981 4.846 1 0 in-vitro JJAFLP COc1ccc2[nH+]cc(Cl)c(N3CCC(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000006716190 562938094 /nfs/dbraw/zinc/93/80/94/562938094.db2.gz MOFSRFKRAJGGGE-UHFFFAOYSA-N 2 2 498.052 4.732 1 0 JJAFLP CCCN(c1cccc[nH+]1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCC3)C[C@@H]2c2ccccc2)CC1 ZINC000013487339 562967739 /nfs/dbraw/zinc/96/77/39/562967739.db2.gz OAXSOMBRDKAEHG-AHKZPQOWSA-N 2 2 460.666 4.805 1 0 JJAFLP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(C[NH2+]CCc4c[nH]c[nH+]4)cc3)c2cc1Cl ZINC000026962778 563038101 /nfs/dbraw/zinc/03/81/01/563038101.db2.gz CANIQNSGHHQOOR-UHFFFAOYSA-N 3 2 483.447 4.914 1 0 JJAFLP C[C@@H]([C@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028336374 563059916 /nfs/dbraw/zinc/05/99/16/563059916.db2.gz WMGCLEIKLXKKON-CCLHPLFOSA-N 2 2 456.590 4.857 1 0 JJAFLP COC(=O)COc1ccc(COc2ccc3cc([C@@H]([C@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028338362 563060145 /nfs/dbraw/zinc/06/01/45/563060145.db2.gz VXPLIKXVYZZBFD-WTYVLRPYSA-N 2 2 473.573 4.707 1 0 JJAFLP Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[N@H+](C)[C@@H](C)C4)cc23)ccc1-n1cc[nH+]c1 ZINC000034356803 563113237 /nfs/dbraw/zinc/11/32/37/563113237.db2.gz GDPUKPSOVRKLCI-HDICACEKSA-N 2 2 461.541 4.847 1 0 JJAFLP Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[N@@H+](C)[C@@H](C)C4)cc23)ccc1-n1cc[nH+]c1 ZINC000034356803 563113238 /nfs/dbraw/zinc/11/32/38/563113238.db2.gz GDPUKPSOVRKLCI-HDICACEKSA-N 2 2 461.541 4.847 1 0 JJAFLP c1ccc(-c2c(-c3ccc(OCC[NH+]4CCOCC4)cc3)[nH]c3nc[nH+]c(NC[C@@H]4CCCO4)c32)cc1 ZINC000034608351 563114060 /nfs/dbraw/zinc/11/40/60/563114060.db2.gz JHNSTBKMCKEIOG-DEOSSOPVSA-N 2 2 499.615 4.594 1 0 JJAFLP O=C(C[NH+]1CCC(O)CC1)O[C@@H]1CC2([NH+]3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 ZINC000040403675 563139829 /nfs/dbraw/zinc/13/98/29/563139829.db2.gz HGRFZFDCIBEZJL-ABQAWVCCSA-N 2 2 488.672 4.571 1 0 JJAFLP O=c1[nH]c2cc(F)ccc2n1C1CC[NH+](C2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000045498078 563196228 /nfs/dbraw/zinc/19/62/28/563196228.db2.gz BVXXXRLWEYNAGE-UHFFFAOYSA-N 2 2 476.518 4.789 1 0 JJAFLP Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](C[NH2+]Cc3c[nH]c4ccccc34)O2)c(Cl)c1 ZINC000026169789 563023211 /nfs/dbraw/zinc/02/32/11/563023211.db2.gz XNSCYBXSJKRHAW-MBSDFSHPSA-N 2 2 457.361 4.729 1 0 JJAFLP O=C(NC[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476291 563065964 /nfs/dbraw/zinc/06/59/64/563065964.db2.gz OPEBJTDOBPZTON-OAQYLSRUSA-N 2 2 477.052 4.995 1 0 JJAFLP O=C(NC[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476291 563065966 /nfs/dbraw/zinc/06/59/66/563065966.db2.gz OPEBJTDOBPZTON-OAQYLSRUSA-N 2 2 477.052 4.995 1 0 JJAFLP O=C(CC1CCCCC1)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714027 563077485 /nfs/dbraw/zinc/07/74/85/563077485.db2.gz IZBOEFAEQAJVHA-UHFFFAOYSA-N 2 2 486.104 4.785 1 0 JJAFLP O=C(CC1CCCCC1)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714027 563077487 /nfs/dbraw/zinc/07/74/87/563077487.db2.gz IZBOEFAEQAJVHA-UHFFFAOYSA-N 2 2 486.104 4.785 1 0 JJAFLP C[NH+](C)C1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028903101 563086401 /nfs/dbraw/zinc/08/64/01/563086401.db2.gz NLZSXRKDMHPVOQ-UHFFFAOYSA-N 2 2 498.610 4.536 1 0 JJAFLP COC(=O)Nc1ccc2c(c1)C[C@@H](C[N@@H+]1CC[C@@H](n3c(C)[nH+]c4cc(C)ccc43)[C@H](OC)C1)C2 ZINC000029129048 563096596 /nfs/dbraw/zinc/09/65/96/563096596.db2.gz KBHALIJUSMYPCR-AFWDCEBSSA-N 2 2 462.594 4.508 1 0 JJAFLP COC(=O)Nc1ccc2c(c1)C[C@@H](C[N@H+]1CC[C@@H](n3c(C)[nH+]c4cc(C)ccc43)[C@H](OC)C1)C2 ZINC000029129048 563096598 /nfs/dbraw/zinc/09/65/98/563096598.db2.gz KBHALIJUSMYPCR-AFWDCEBSSA-N 2 2 462.594 4.508 1 0 JJAFLP COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCCn3cc[nH+]c3)cc2)cc1 ZINC000029131491 563097145 /nfs/dbraw/zinc/09/71/45/563097145.db2.gz VIVBQTNJOSDWAQ-YIXXDRMTSA-N 2 2 477.630 4.553 1 0 JJAFLP Cc1ccc(O)c(Cn2c3cc(CNc4ccccc4)ccc3[nH+]c2NC2CC[NH+](C)CC2)n1 ZINC000029134399 563097932 /nfs/dbraw/zinc/09/79/32/563097932.db2.gz GHRWSJSUKAHIMH-UHFFFAOYSA-N 2 2 456.594 4.612 1 0 JJAFLP Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1[nH]cc(-c2cccnc2)[nH+]1 ZINC000040872877 563151651 /nfs/dbraw/zinc/15/16/51/563151651.db2.gz HAXKFZIHPSXYLR-UHFFFAOYSA-N 2 2 481.604 4.523 1 0 JJAFLP Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1[nH]cc(-c2cccnc2)[nH+]1 ZINC000040872877 563151652 /nfs/dbraw/zinc/15/16/52/563151652.db2.gz HAXKFZIHPSXYLR-UHFFFAOYSA-N 2 2 481.604 4.523 1 0 JJAFLP COc1cc2[nH+]ccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H](C)[NH+]1CCOCC1 ZINC000040913472 563154927 /nfs/dbraw/zinc/15/49/27/563154927.db2.gz SBGGEGBXNPOMAC-WUTVXBCWSA-N 2 2 484.959 4.995 1 0 JJAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCC[NH+](C)C ZINC000040919079 563156535 /nfs/dbraw/zinc/15/65/35/563156535.db2.gz HXFQPJSSCJUGEN-UHFFFAOYSA-N 2 2 462.381 4.756 1 0 JJAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000042890578 563163591 /nfs/dbraw/zinc/16/35/91/563163591.db2.gz YBDCCURZNSZBBO-UHFFFAOYSA-N 2 2 453.631 4.846 1 0 JJAFLP Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045168956 563174026 /nfs/dbraw/zinc/17/40/26/563174026.db2.gz GHWDCJYMFVEIGE-UHFFFAOYSA-N 2 2 476.086 4.942 1 0 JJAFLP O=S(=O)(Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000045192530 563176405 /nfs/dbraw/zinc/17/64/05/563176405.db2.gz MAEKIYLJGUOMOJ-UHFFFAOYSA-N 2 2 495.611 4.999 1 0 JJAFLP CC(=O)N1CCC[C@@H]2[C@@H](C[C@H]3CC[C@@]4(O)C(=[NH+]3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@H+]5C)C[C@H](C)C[C@@H]21 ZINC000095914132 560056024 /nfs/dbraw/zinc/05/60/24/560056024.db2.gz QRIZONDFXOOWTA-UZGZOUGJSA-N 2 2 483.741 4.771 1 0 biogenic,in-vitro JJAFLP CC(=O)N1CCC[C@@H]2[C@@H](C[C@H]3CC[C@@]4(O)C(=[NH+]3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@@H+]5C)C[C@H](C)C[C@@H]21 ZINC000095914132 560056025 /nfs/dbraw/zinc/05/60/25/560056025.db2.gz QRIZONDFXOOWTA-UZGZOUGJSA-N 2 2 483.741 4.771 1 0 biogenic,in-vitro JJAFLP CCc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000026736176 563034417 /nfs/dbraw/zinc/03/44/17/563034417.db2.gz VRQIPPKZDSCZIS-UHFFFAOYSA-N 2 2 487.050 4.876 1 0 JJAFLP CC(C)C[NH+](CCCN1CC[NH+](CCC[NH2+]Cc2ccc3ccccc3c2)CC1)CC(C)C ZINC000027206515 563041692 /nfs/dbraw/zinc/04/16/92/563041692.db2.gz LQZAIVLUXZYREU-UHFFFAOYSA-N 3 2 452.731 4.941 1 0 JJAFLP COC(=O)Cc1ccc(COc2ccc3cc([C@H]([C@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028335716 563059909 /nfs/dbraw/zinc/05/99/09/563059909.db2.gz GMYMOUHNOWZKMI-MMTVBGGISA-N 2 2 457.574 4.870 1 0 JJAFLP COC(=O)COc1ccc(COc2ccc3cc([C@H]([C@@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028338354 563060137 /nfs/dbraw/zinc/06/01/37/563060137.db2.gz VXPLIKXVYZZBFD-NGOKVRLYSA-N 2 2 473.573 4.707 1 0 JJAFLP O=C(NC[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476288 563066007 /nfs/dbraw/zinc/06/60/07/563066007.db2.gz OPEBJTDOBPZTON-NRFANRHFSA-N 2 2 477.052 4.995 1 0 JJAFLP O=C(NC[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476288 563066008 /nfs/dbraw/zinc/06/60/08/563066008.db2.gz OPEBJTDOBPZTON-NRFANRHFSA-N 2 2 477.052 4.995 1 0 JJAFLP Clc1ccc2c(NCCC[NH2+]Cc3nc(Cc4ccccc4)c(N4CCOCC4)o3)cc[nH+]c2c1 ZINC000028824119 563081786 /nfs/dbraw/zinc/08/17/86/563081786.db2.gz OFHMAOVZQRTHPL-UHFFFAOYSA-N 2 2 492.023 4.895 1 0 JJAFLP O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1cc[nH+]c(NCCc2c[nH]c[nH+]2)c1 ZINC000028951815 563087289 /nfs/dbraw/zinc/08/72/89/563087289.db2.gz FLYZOVOQWUDRBN-UHFFFAOYSA-N 2 2 492.486 4.645 1 0 JJAFLP Cc1cccc(NCc2ccc3[nH+]c(NC4CC[NH+](C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134406 563097908 /nfs/dbraw/zinc/09/79/08/563097908.db2.gz KWZNLEPPNXWZKD-UHFFFAOYSA-N 2 2 470.621 4.920 1 0 JJAFLP Fc1ccc(Cn2c3ccccc3[nH+]c2NC2CCN(CC[NH2+]Cc3ccccc3)CC2)cc1 ZINC000029559500 563106952 /nfs/dbraw/zinc/10/69/52/563106952.db2.gz LLQAFBPPLSGJNB-UHFFFAOYSA-N 2 2 457.597 4.890 1 0 JJAFLP COC(=O)[C@@](CCC[N@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040394447 563138815 /nfs/dbraw/zinc/13/88/15/563138815.db2.gz SGHMOVIPJAPWBW-HHHXNRCGSA-N 2 2 451.611 4.983 1 0 JJAFLP COC(=O)[C@@](CCC[N@@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040394447 563138816 /nfs/dbraw/zinc/13/88/16/563138816.db2.gz SGHMOVIPJAPWBW-HHHXNRCGSA-N 2 2 451.611 4.983 1 0 JJAFLP C[NH2+]CC[NH2+][C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C ZINC000040874803 563152045 /nfs/dbraw/zinc/15/20/45/563152045.db2.gz UPPWDLKGVZSHCS-NLFFAJNJSA-N 2 2 489.079 4.513 1 0 JJAFLP Cc1cccc(Cl)c1S(=O)(=O)Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045318774 563187726 /nfs/dbraw/zinc/18/77/26/563187726.db2.gz VMHCYPUCBOSQBE-UHFFFAOYSA-N 2 2 476.086 4.942 1 0 JJAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(Nc3ccc(F)c(F)c3)c2cc1OC ZINC000045497141 563196037 /nfs/dbraw/zinc/19/60/37/563196037.db2.gz SDLZTFYVGPVSQZ-UHFFFAOYSA-N 2 2 469.536 4.733 1 0 JJAFLP CC(=O)Nc1cccc(N2CC[NH+](CCCNc3[nH+]c4ccccc4n3-c3ccc(F)cc3)CC2)c1 ZINC000058591166 563208132 /nfs/dbraw/zinc/20/81/32/563208132.db2.gz KISLMUFPBIQGQG-UHFFFAOYSA-N 2 2 486.595 4.747 1 0 JJAFLP CCc1[nH+]c2ccc(C(=O)NCCCn3cc[nH+]c3)cn2c1N(C)Cc1cc2ccccc2s1 ZINC000061903345 563210080 /nfs/dbraw/zinc/21/00/80/563210080.db2.gz JYCGVYUWFZMUKM-UHFFFAOYSA-N 2 2 472.618 4.764 3 0 JJAFLP C[NH+]1CCC(O)(c2cn(-c3cc[nH+]c(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000027107774 563040479 /nfs/dbraw/zinc/04/04/79/563040479.db2.gz NTPLIHVIDFWRGV-UHFFFAOYSA-N 2 2 486.542 4.616 1 0 JJAFLP Cc1ccc2[nH+]c3c(n2c1)CC[N@H+](CCCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029127381 563095627 /nfs/dbraw/zinc/09/56/27/563095627.db2.gz NSOOFJHAXVGHFH-UHFFFAOYSA-N 2 2 497.672 4.878 1 0 JJAFLP Cc1ccc2[nH+]c3c(n2c1)CC[N@@H+](CCCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029127381 563095630 /nfs/dbraw/zinc/09/56/30/563095630.db2.gz NSOOFJHAXVGHFH-UHFFFAOYSA-N 2 2 497.672 4.878 1 0 JJAFLP COc1ccc([C@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCCn3cc[nH+]c3)cc2)cc1 ZINC000029131485 563097159 /nfs/dbraw/zinc/09/71/59/563097159.db2.gz VIVBQTNJOSDWAQ-HOFKKMOUSA-N 2 2 477.630 4.553 1 0 JJAFLP Cc1ccc(O)c(Cn2c3cc(CN(C)c4ccccc4)ccc3[nH+]c2NC2CC[NH+](C)CC2)n1 ZINC000029133893 563097634 /nfs/dbraw/zinc/09/76/34/563097634.db2.gz MJYGFHYQTLKHAA-UHFFFAOYSA-N 2 2 470.621 4.636 1 0 JJAFLP CN(c1[nH]c2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH+]1)C1CC[NH+](C)CC1 ZINC000040428810 563143139 /nfs/dbraw/zinc/14/31/39/563143139.db2.gz SVPGKIAPCUEBCL-UHFFFAOYSA-N 2 2 459.516 4.683 1 0 JJAFLP Cc1ccnc(C)c1C(=O)N1CC([N@@H+](C)C2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1 ZINC000040862144 563150236 /nfs/dbraw/zinc/15/02/36/563150236.db2.gz TWQVTWWWNUSFSY-UHFFFAOYSA-N 2 2 468.645 4.709 1 0 JJAFLP Cc1ccnc(C)c1C(=O)N1CC([N@H+](C)C2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1 ZINC000040862144 563150237 /nfs/dbraw/zinc/15/02/37/563150237.db2.gz TWQVTWWWNUSFSY-UHFFFAOYSA-N 2 2 468.645 4.709 1 0 JJAFLP COC(=O)[C@@](CCC[N@H+](C)CCCc1[nH]c2ccc(OC)cc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040878391 563152650 /nfs/dbraw/zinc/15/26/50/563152650.db2.gz DLWFVOPXZORRGF-MUUNZHRXSA-N 2 2 481.637 4.992 1 0 JJAFLP COC(=O)[C@@](CCC[N@@H+](C)CCCc1[nH]c2ccc(OC)cc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040878391 563152652 /nfs/dbraw/zinc/15/26/52/563152652.db2.gz DLWFVOPXZORRGF-MUUNZHRXSA-N 2 2 481.637 4.992 1 0 JJAFLP CC(C)C1=[NH+]CCc2ccc(NC(=O)c3cc4ccc(C(N)=[NH2+])cc4c(Nc4ncccn4)c3)cc21 ZINC000043123247 563167690 /nfs/dbraw/zinc/16/76/90/563167690.db2.gz WMUGTGQHSJITAD-UHFFFAOYSA-N 2 2 477.572 4.911 1 0 JJAFLP C[NH+](C)CCCOc1ccc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1Cl ZINC000045167098 563172946 /nfs/dbraw/zinc/17/29/46/563172946.db2.gz MHDNFUBGQLFZEU-SFHVURJKSA-N 2 2 484.855 4.982 1 0 JJAFLP C[NH+](C)CCCOc1ccc(C[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1Cl ZINC000045167098 563172947 /nfs/dbraw/zinc/17/29/47/563172947.db2.gz MHDNFUBGQLFZEU-SFHVURJKSA-N 2 2 484.855 4.982 1 0 JJAFLP Cc1cc(OCCC[N@@H+]2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2[nH+]1 ZINC000045337305 563190522 /nfs/dbraw/zinc/19/05/22/563190522.db2.gz JOWPTEYZLVELTA-HXUWFJFHSA-N 2 2 468.395 4.579 1 0 JJAFLP Cc1cc(OCCC[N@H+]2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2[nH+]1 ZINC000045337305 563190523 /nfs/dbraw/zinc/19/05/23/563190523.db2.gz JOWPTEYZLVELTA-HXUWFJFHSA-N 2 2 468.395 4.579 1 0 JJAFLP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000020240707 563015864 /nfs/dbraw/zinc/01/58/64/563015864.db2.gz NHYVUVPQXQKFDX-UHFFFAOYSA-N 2 2 493.051 4.860 3 0 JJAFLP Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CC[NH+]1CCN(c2cccc(C)[nH+]2)CC1)O3 ZINC000026402386 563027651 /nfs/dbraw/zinc/02/76/51/563027651.db2.gz MYOHXLPXBUIRDU-DEOSSOPVSA-N 2 2 468.601 4.999 1 0 JJAFLP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(C[NH2+]C[C@@H]4CCC[NH2+]4)cc3)c2cc1Cl ZINC000026962967 563038174 /nfs/dbraw/zinc/03/81/74/563038174.db2.gz FOOCIRYHPMEIEY-FQEVSTJZSA-N 3 2 472.464 4.700 1 0 JJAFLP CCCCCCC(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027640820 563047999 /nfs/dbraw/zinc/04/79/99/563047999.db2.gz TYMKTFOLEXMUMQ-UHFFFAOYSA-N 2 2 474.093 4.785 1 0 JJAFLP CCCCCCC(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027640820 563048000 /nfs/dbraw/zinc/04/80/00/563048000.db2.gz TYMKTFOLEXMUMQ-UHFFFAOYSA-N 2 2 474.093 4.785 1 0 JJAFLP CCc1[nH+]c2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1 ZINC000028098763 563055994 /nfs/dbraw/zinc/05/59/94/563055994.db2.gz RFEXMZCPQGEUSL-UHFFFAOYSA-N 3 2 468.605 4.925 1 0 JJAFLP CCc1ccc(C(=O)NCCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1 ZINC000028714037 563077442 /nfs/dbraw/zinc/07/74/42/563077442.db2.gz FOTRSYCXSLZFHY-UHFFFAOYSA-N 2 2 494.083 4.690 1 0 JJAFLP CCc1ccc(C(=O)NCCC[NH+]2CCN(CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1 ZINC000028714037 563077444 /nfs/dbraw/zinc/07/74/44/563077444.db2.gz FOTRSYCXSLZFHY-UHFFFAOYSA-N 2 2 494.083 4.690 1 0 JJAFLP COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCCn3cc[nH+]c3)cc2)cc1 ZINC000029131489 563097183 /nfs/dbraw/zinc/09/71/83/563097183.db2.gz VIVBQTNJOSDWAQ-KCWPFWIISA-N 2 2 477.630 4.553 1 0 JJAFLP O[C@@H](COc1ccccc1)C[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000029566704 563107441 /nfs/dbraw/zinc/10/74/41/563107441.db2.gz ZSZLOKAHSXSGDA-XMMPIXPASA-N 2 2 474.580 4.540 1 0 JJAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CC[NH+](CC)CC1 ZINC000040413871 563141212 /nfs/dbraw/zinc/14/12/12/563141212.db2.gz NTOWRHQJSNSGLV-UHFFFAOYSA-N 2 2 488.419 4.925 1 0 JJAFLP S=c1[nH]c2cccc(OCC[NH+]3CCN(c4cccc5[nH+]c(-c6ccccc6)[nH]c54)CC3)c2[nH]1 ZINC000040835591 563149000 /nfs/dbraw/zinc/14/90/00/563149000.db2.gz MRENNVBAIZWPKU-UHFFFAOYSA-N 2 2 470.602 4.970 1 0 JJAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(Nc3ccc(F)cc3)c2cc1OC ZINC000045498394 563196203 /nfs/dbraw/zinc/19/62/03/563196203.db2.gz CMIJJLIIEAXIKA-UHFFFAOYSA-N 2 2 451.546 4.594 1 0 JJAFLP O=c1c2ccccc2cc2n1Cc1c-2nc2ccc(Cl)cc2c1C[NH2+]CCCn1cc[nH+]c1 ZINC000058541824 563207175 /nfs/dbraw/zinc/20/71/75/563207175.db2.gz HZRQFFCHIBHVPC-UHFFFAOYSA-N 2 2 455.949 4.608 1 0 JJAFLP CN(C[C@H](CC[NH+]1CC(n2cc[nH+]c2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 ZINC000013534645 562972467 /nfs/dbraw/zinc/97/24/67/562972467.db2.gz XYMTYZDAWWKBMX-FQEVSTJZSA-N 2 2 457.405 4.993 1 0 JJAFLP C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028336366 563059913 /nfs/dbraw/zinc/05/99/13/563059913.db2.gz WMGCLEIKLXKKON-HRFSGMKKSA-N 2 2 456.590 4.857 1 0 JJAFLP CN1CC[NH+]([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646183 563073302 /nfs/dbraw/zinc/07/33/02/563073302.db2.gz PPOPMJMQVHENPH-WJOKGBTCSA-N 2 2 470.705 4.769 1 0 JJAFLP Clc1ccc2c(NCC[NH2+]Cc3nc(Cc4ccccc4)c(N4CCOCC4)o3)cc[nH+]c2c1 ZINC000028824116 563081842 /nfs/dbraw/zinc/08/18/42/563081842.db2.gz UORONXKRMTUJAG-UHFFFAOYSA-N 2 2 477.996 4.505 1 0 JJAFLP Cc1[nH+]c2ccccc2n1C1C[C@@H]2COC[C@H](C1)[N@@H+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1 ZINC000035952745 563121564 /nfs/dbraw/zinc/12/15/64/563121564.db2.gz PIYDNEWDZZFKKO-VGPBXHGJSA-N 2 2 472.633 4.797 1 0 JJAFLP Cc1[nH+]c2ccccc2n1C1C[C@@H]2COC[C@H](C1)[N@H+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1 ZINC000035952745 563121565 /nfs/dbraw/zinc/12/15/65/563121565.db2.gz PIYDNEWDZZFKKO-VGPBXHGJSA-N 2 2 472.633 4.797 1 0 JJAFLP CCC[N@H+](C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4c[nH+]c(C)n4C(C)C)n3)cc2)C1 ZINC000040394291 563138668 /nfs/dbraw/zinc/13/86/68/563138668.db2.gz XIRBBABZYUQIMH-QFIPXVFZSA-N 2 2 461.614 4.529 1 0 JJAFLP CCC[N@@H+](C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4c[nH+]c(C)n4C(C)C)n3)cc2)C1 ZINC000040394291 563138670 /nfs/dbraw/zinc/13/86/70/563138670.db2.gz XIRBBABZYUQIMH-QFIPXVFZSA-N 2 2 461.614 4.529 1 0 JJAFLP C[N@@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413729 563141180 /nfs/dbraw/zinc/14/11/80/563141180.db2.gz XWVPAMSXCIHGDF-ROUUACIJSA-N 2 2 482.839 4.734 1 0 JJAFLP C[N@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413729 563141182 /nfs/dbraw/zinc/14/11/82/563141182.db2.gz XWVPAMSXCIHGDF-ROUUACIJSA-N 2 2 482.839 4.734 1 0 JJAFLP C[NH+]1CC[C@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413729 563141184 /nfs/dbraw/zinc/14/11/84/563141184.db2.gz XWVPAMSXCIHGDF-ROUUACIJSA-N 2 2 482.839 4.734 1 0 JJAFLP C[NH+]1CC[C@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413729 563141185 /nfs/dbraw/zinc/14/11/85/563141185.db2.gz XWVPAMSXCIHGDF-ROUUACIJSA-N 2 2 482.839 4.734 1 0 JJAFLP Cn1nc(-c2ccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)cc2)c2c[nH+]c(NC3CCCC3)nc21 ZINC000045168358 563173627 /nfs/dbraw/zinc/17/36/27/563173627.db2.gz JWRDBYNHFBCRDF-XMMPIXPASA-N 2 2 454.578 4.868 1 0 JJAFLP C[NH+]1CCC([N@H+](Cc2ccc(N3CC[NH+](Cc4c[nH]c5ccc(Cl)cc45)CC3)nc2)C2CC2)CC1 ZINC000045168398 563173695 /nfs/dbraw/zinc/17/36/95/563173695.db2.gz JECANNGFEFOKEE-UHFFFAOYSA-N 3 2 493.099 4.597 1 0 JJAFLP C[NH+]1CCC([N@@H+](Cc2ccc(N3CC[NH+](Cc4c[nH]c5ccc(Cl)cc45)CC3)nc2)C2CC2)CC1 ZINC000045168398 563173697 /nfs/dbraw/zinc/17/36/97/563173697.db2.gz JECANNGFEFOKEE-UHFFFAOYSA-N 3 2 493.099 4.597 1 0 JJAFLP COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCC[NH+]1CCC([NH2+]C2CC2)CC1 ZINC000045226650 563179811 /nfs/dbraw/zinc/17/98/11/563179811.db2.gz SVLKVJXUPGSVSN-IZZDOVSWSA-N 2 2 470.013 4.596 1 0 JJAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 ZINC000045302803 563186707 /nfs/dbraw/zinc/18/67/07/563186707.db2.gz DIYCGXJLURKRGO-SANMLTNESA-N 2 2 464.997 4.666 1 0 JJAFLP Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH+]ccc(N3CC[NH+](C)CC3)c2c1 ZINC000001494077 562920429 /nfs/dbraw/zinc/92/04/29/562920429.db2.gz WFMXGGGKNJIUGJ-UHFFFAOYSA-N 2 2 487.050 4.964 1 0 JJAFLP Cc1cc2sc(N3CCC(C(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)CC3)nc2c(C)c1 ZINC000009848263 562956960 /nfs/dbraw/zinc/95/69/60/562956960.db2.gz ILZUZHCKWZMMBI-UHFFFAOYSA-N 2 2 497.753 4.586 1 0 JJAFLP Cc1nc2sccn2c1C[N@@H+]1CCOc2ccc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2C1 ZINC000011970955 562958022 /nfs/dbraw/zinc/95/80/22/562958022.db2.gz AHHPZFSLYDUQKZ-UHFFFAOYSA-N 2 2 491.636 4.560 1 0 JJAFLP Cc1nc2sccn2c1C[N@H+]1CCOc2ccc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2C1 ZINC000011970955 562958024 /nfs/dbraw/zinc/95/80/24/562958024.db2.gz AHHPZFSLYDUQKZ-UHFFFAOYSA-N 2 2 491.636 4.560 1 0 JJAFLP S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1cccc[nH+]1)NCCCn1cc[nH+]c1 ZINC000013782011 562992330 /nfs/dbraw/zinc/99/23/30/562992330.db2.gz LKDFKUICAVMRIZ-UHFFFAOYSA-N 2 2 491.492 4.926 1 0 JJAFLP CC(=[NH2+])N1CCC(Oc2ccc3c(c2)[nH+]c(C)n3Cc2ccc3ccc(C(N)=[NH2+])cc3c2)CC1 ZINC000028093910 563055782 /nfs/dbraw/zinc/05/57/82/563055782.db2.gz JRBPESDUWUDPLN-UHFFFAOYSA-N 3 2 454.578 4.671 1 0 JJAFLP C[C@@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028336360 563059919 /nfs/dbraw/zinc/05/99/19/563059919.db2.gz WMGCLEIKLXKKON-DCFHFQCYSA-N 2 2 456.590 4.857 1 0 JJAFLP CN1CC[NH+]([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646180 563073396 /nfs/dbraw/zinc/07/33/96/563073396.db2.gz PPOPMJMQVHENPH-HKBQPEDESA-N 2 2 470.705 4.769 1 0 JJAFLP Cc1ccn2c(c1)[nH+]c1c2CC[N@H+](CCCSc2nnc(-c3cccc4nc(C)ccc43)n2C)CC1 ZINC000029127384 563095696 /nfs/dbraw/zinc/09/56/96/563095696.db2.gz NAFIXABLSKOHPB-UHFFFAOYSA-N 2 2 497.672 4.878 1 0 JJAFLP Cc1ccn2c(c1)[nH+]c1c2CC[N@@H+](CCCSc2nnc(-c3cccc4nc(C)ccc43)n2C)CC1 ZINC000029127384 563095698 /nfs/dbraw/zinc/09/56/98/563095698.db2.gz NAFIXABLSKOHPB-UHFFFAOYSA-N 2 2 497.672 4.878 1 0 JJAFLP CO[C@@H]1C[N@H+](C[C@@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC[C@H]1n1c(C)[nH+]c2cc(C)ccc21 ZINC000029129085 563096638 /nfs/dbraw/zinc/09/66/38/563096638.db2.gz LZBZURMZSQMQEB-KPGYKUMBSA-N 2 2 474.649 4.924 1 0 JJAFLP CO[C@@H]1C[N@@H+](C[C@@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC[C@H]1n1c(C)[nH+]c2cc(C)ccc21 ZINC000029129085 563096639 /nfs/dbraw/zinc/09/66/39/563096639.db2.gz LZBZURMZSQMQEB-KPGYKUMBSA-N 2 2 474.649 4.924 1 0 JJAFLP O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCC[NH2+]CCc2c[nH]c[nH+]2)ccc1Cl ZINC000034309394 563113035 /nfs/dbraw/zinc/11/30/35/563113035.db2.gz RZVLQUAGMVZGPM-UHFFFAOYSA-N 2 2 455.046 4.774 1 0 JJAFLP O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCC[NH2+]CCc2c[nH+]c[nH]2)ccc1Cl ZINC000034309394 563113037 /nfs/dbraw/zinc/11/30/37/563113037.db2.gz RZVLQUAGMVZGPM-UHFFFAOYSA-N 2 2 455.046 4.774 1 0 JJAFLP Cc1cc(C[NH2+]C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(C)n1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000034894471 563117438 /nfs/dbraw/zinc/11/74/38/563117438.db2.gz IOEPQUBMVHVIKF-RXFWQSSRSA-N 3 2 452.046 4.958 1 0 JJAFLP Cc1cc(C[NH2+]C[C@@H]2CCC[N@H+]3CCCC[C@H]23)c(C)n1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000034894471 563117440 /nfs/dbraw/zinc/11/74/40/563117440.db2.gz IOEPQUBMVHVIKF-RXFWQSSRSA-N 3 2 452.046 4.958 1 0 JJAFLP O=C(C[NH+]1CCC(O)CC1)O[C@@H]1CC2([NH+]3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 ZINC000040403671 563139833 /nfs/dbraw/zinc/13/98/33/563139833.db2.gz HGRFZFDCIBEZJL-KVSLOUQESA-N 2 2 488.672 4.571 1 0 JJAFLP COc1cc2[nH+]ccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000040409172 563140479 /nfs/dbraw/zinc/14/04/79/563140479.db2.gz NRDFOMRXSXXTEM-NSCUHMNNSA-N 2 2 470.932 4.606 1 0 JJAFLP CC(C)Oc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CC[NH+](C)CC1 ZINC000040413829 563141152 /nfs/dbraw/zinc/14/11/52/563141152.db2.gz OTXUBSZPNKGDKE-UHFFFAOYSA-N 2 2 488.419 4.923 1 0 JJAFLP FC(F)(F)c1ccc(Cl)cc1CN1CCNc2[nH+]cc(-c3ccnc(N4CC[NH2+]CC4)c3)cc21 ZINC000043176711 563168116 /nfs/dbraw/zinc/16/81/16/563168116.db2.gz AHZCYZMNFBGXAC-UHFFFAOYSA-N 2 2 488.945 4.658 1 0 in-vitro JJAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 ZINC000045169053 563174061 /nfs/dbraw/zinc/17/40/61/563174061.db2.gz STNHVVWCJBOXPH-SANMLTNESA-N 2 2 464.997 4.666 1 0 JJAFLP COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCC[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000045190151 563175404 /nfs/dbraw/zinc/17/54/04/563175404.db2.gz BIGCOABBXFNHMR-DHZHZOJOSA-N 2 2 484.040 4.940 1 0 JJAFLP COc1cccc(CNC(=O)c2cccc(-c3ccc(C[NH+]4CCC([NH+]5CCCC5)CC4)cc3)n2)c1 ZINC000045301432 563185811 /nfs/dbraw/zinc/18/58/11/563185811.db2.gz UEUVGUDLBXQNHC-UHFFFAOYSA-N 2 2 484.644 4.747 1 0 JJAFLP O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC([NH2+]Cc2ccc(-c3ccccn3)s2)CC1 ZINC000045336795 563190314 /nfs/dbraw/zinc/19/03/14/563190314.db2.gz FIKJSIBRNMPDFH-UHFFFAOYSA-N 2 2 462.594 4.518 1 0 JJAFLP C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@H]2c3cc(C[NH+]4CCN(c5ccccn5)CC4)ccc3CC[C@@H]21 ZINC000045367972 563193406 /nfs/dbraw/zinc/19/34/06/563193406.db2.gz PCZMYCPDZLHZCQ-LITSAYRRSA-N 2 2 489.063 4.697 1 0 JJAFLP C[N@H+]1CCc2cc(Cl)c(O)cc2[C@H]2c3cc(C[NH+]4CCN(c5ccccn5)CC4)ccc3CC[C@@H]21 ZINC000045367972 563193407 /nfs/dbraw/zinc/19/34/07/563193407.db2.gz PCZMYCPDZLHZCQ-LITSAYRRSA-N 2 2 489.063 4.697 1 0 JJAFLP Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CC[NH+]1CCN(c2cc(C)cc[nH+]2)CC1)O3 ZINC000001484291 562920133 /nfs/dbraw/zinc/92/01/33/562920133.db2.gz XGXWMCQDPKEMSG-XMMPIXPASA-N 2 2 468.601 4.999 1 0 JJAFLP COC(=O)Cc1ccc(COc2ccc3cc([C@H]([C@@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028335702 563059950 /nfs/dbraw/zinc/05/99/50/563059950.db2.gz GMYMOUHNOWZKMI-NGOKVRLYSA-N 2 2 457.574 4.870 1 0 JJAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1 ZINC000028903132 563086424 /nfs/dbraw/zinc/08/64/24/563086424.db2.gz ZZRGSHVUZJRFKX-UHFFFAOYSA-N 2 2 480.975 4.768 1 0 JJAFLP O=C(NCC[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000029566680 563107427 /nfs/dbraw/zinc/10/74/27/563107427.db2.gz AIOVAHUMBIFLPR-UHFFFAOYSA-N 2 2 489.570 4.669 1 0 JJAFLP O=c1[nH]c2c(cccc2F)n1C1CC[NH+](C2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000042891970 563163664 /nfs/dbraw/zinc/16/36/64/563163664.db2.gz YCXFJNGLJADSBQ-UHFFFAOYSA-N 2 2 476.518 4.789 1 0 JJAFLP Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[NH+](C)[C@H](C)C4)cc23)ccc1-n1cc[nH+]c1 ZINC000045201918 563178500 /nfs/dbraw/zinc/17/85/00/563178500.db2.gz GDPUKPSOVRKLCI-QZTJIDSGSA-N 2 2 461.541 4.847 1 0 JJAFLP C[NH+](C)Cc1ccc(CN2CC[NH+](CCOc3ccc(-c4ccc(Cl)cc4)cc3)CC2)o1 ZINC000045302010 563186005 /nfs/dbraw/zinc/18/60/05/563186005.db2.gz RNXQVRFDEIETDH-UHFFFAOYSA-N 2 2 454.014 4.858 1 0 JJAFLP C[NH+](C)Cc1ccc(C[NH+]2CCN(CCOc3ccc(-c4ccc(Cl)cc4)cc3)CC2)o1 ZINC000045302010 563186007 /nfs/dbraw/zinc/18/60/07/563186007.db2.gz RNXQVRFDEIETDH-UHFFFAOYSA-N 2 2 454.014 4.858 1 0 JJAFLP O=S(=O)(Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1)c1cccc2cccnc21 ZINC000045335387 563190020 /nfs/dbraw/zinc/19/00/20/563190020.db2.gz GAAHXYITPCSCAC-UHFFFAOYSA-N 2 2 478.662 4.528 1 0 JJAFLP C[NH+]1CCN(C2=[NH+]c3ccccc3[C@H](CC(=O)OCc3ccccc3)N2c2ccccc2)CC1 ZINC000049872004 563204431 /nfs/dbraw/zinc/20/44/31/563204431.db2.gz WYDBSZSJJFSTJK-SANMLTNESA-N 2 2 454.574 4.616 1 0 JJAFLP CN1CCN(Cc2cc(Cl)ccc2Cl)c2cc(-c3ccc(N4CC[NH+](C)CC4)nc3)c[nH+]c21 ZINC000049918353 563204694 /nfs/dbraw/zinc/20/46/94/563204694.db2.gz ZFSZROSVVXNAEG-UHFFFAOYSA-N 2 2 483.447 4.659 1 0 JJAFLP CC[C@H]1C[N@@H+]2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000004098010 560195222 /nfs/dbraw/zinc/19/52/22/560195222.db2.gz RVJBPTBCDSPZDC-CEXJFXJFSA-N 2 2 480.605 4.504 1 0 biogenic,in-vitro JJAFLP CC[C@H]1C[N@H+]2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(O)c(OC)cc21 ZINC000004098010 560195223 /nfs/dbraw/zinc/19/52/23/560195223.db2.gz RVJBPTBCDSPZDC-CEXJFXJFSA-N 2 2 480.605 4.504 1 0 biogenic,in-vitro JJAFLP CN(C)CC[NH2+]Cc1cc(NC(=O)C[NH+]2CCCCC2)cc(Nc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000026719292 563033786 /nfs/dbraw/zinc/03/37/86/563033786.db2.gz ABGNTYKAEGHSCJ-UHFFFAOYSA-N 3 2 495.071 4.707 1 0 JJAFLP C[C@H](Nc1nc(-n2cc(C3(O)CC[NH+](C)CC3)nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000027107777 563040420 /nfs/dbraw/zinc/04/04/20/563040420.db2.gz WOZNUFNHHCRSBL-IBGZPJMESA-N 2 2 472.568 4.555 1 0 JJAFLP C[C@H]([C@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028336382 563059998 /nfs/dbraw/zinc/05/99/98/563059998.db2.gz WMGCLEIKLXKKON-NFQMXDRXSA-N 2 2 456.590 4.857 1 0 JJAFLP C1CN1P1(N2CC2)=NP(N2CCCC2)(N2CCCC2)=[NH+]P(N2CCCC2)(N2CCCC2)=[NH+]1 ZINC000028762309 563078293 /nfs/dbraw/zinc/07/82/93/563078293.db2.gz NQKWHLKBOVEOJA-UHFFFAOYSA-N 2 2 499.525 4.853 1 0 JJAFLP CO[C@H]1C[N@H+](CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)[nH+]c2cc(C)ccc21 ZINC000029129087 563096645 /nfs/dbraw/zinc/09/66/45/563096645.db2.gz XXWKAPSDJYNICL-SVBPBHIXSA-N 2 2 460.622 4.896 1 0 JJAFLP CO[C@H]1C[N@@H+](CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)[nH+]c2cc(C)ccc21 ZINC000029129087 563096647 /nfs/dbraw/zinc/09/66/47/563096647.db2.gz XXWKAPSDJYNICL-SVBPBHIXSA-N 2 2 460.622 4.896 1 0 JJAFLP CCN(Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1OC)C(=O)N1CC[NH+](C)CC1 ZINC000029250681 563099556 /nfs/dbraw/zinc/09/95/56/563099556.db2.gz UWZGVQGGTLINLU-UHFFFAOYSA-N 2 2 468.001 4.830 1 0 JJAFLP O[C@H](COc1ccccc1)C[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000029566708 563107488 /nfs/dbraw/zinc/10/74/88/563107488.db2.gz ZSZLOKAHSXSGDA-DEOSSOPVSA-N 2 2 474.580 4.540 1 0 JJAFLP C[NH+]1CCN(c2cccc3nc(C[N@H+](Cc4ccccc4)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000038211155 563133175 /nfs/dbraw/zinc/13/31/75/563133175.db2.gz BNOPLAIRDVCQBH-SANMLTNESA-N 2 2 466.633 4.561 1 0 JJAFLP C[NH+]1CCN(c2cccc3nc(C[N@@H+](Cc4ccccc4)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000038211155 563133176 /nfs/dbraw/zinc/13/31/76/563133176.db2.gz BNOPLAIRDVCQBH-SANMLTNESA-N 2 2 466.633 4.561 1 0 JJAFLP C[C@@H]1CCC[C@H](C)[N@H+]1Cc1ccc2c(c1)CC[C@H](N1CC[NH+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000040568215 563146171 /nfs/dbraw/zinc/14/61/71/563146171.db2.gz HHQBGLFFTJIAEO-CTWZREHQSA-N 2 2 477.668 4.833 1 0 JJAFLP C[C@@H]1CCC[C@H](C)[N@@H+]1Cc1ccc2c(c1)CC[C@H](N1CC[NH+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000040568215 563146172 /nfs/dbraw/zinc/14/61/72/563146172.db2.gz HHQBGLFFTJIAEO-CTWZREHQSA-N 2 2 477.668 4.833 1 0 JJAFLP C[C@@H]1CCC[C@H](C)[NH+]1Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000040568215 563146174 /nfs/dbraw/zinc/14/61/74/563146174.db2.gz HHQBGLFFTJIAEO-CTWZREHQSA-N 2 2 477.668 4.833 1 0 JJAFLP C[C@@H]1CCC[C@H](C)[NH+]1Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000040568215 563146176 /nfs/dbraw/zinc/14/61/76/563146176.db2.gz HHQBGLFFTJIAEO-CTWZREHQSA-N 2 2 477.668 4.833 1 0 JJAFLP C[NH+](C)CCC1CC[NH+](CCS(=O)(=O)c2cccc(Nc3ccc(-c4ccsc4)cn3)c2)CC1 ZINC000045168242 563173580 /nfs/dbraw/zinc/17/35/80/563173580.db2.gz JXNWCDZNDYPHEN-UHFFFAOYSA-N 2 2 498.718 4.991 1 0 JJAFLP c1c[nH+]c(-c2ccc(C[N@@H+]3CCc4ccc(N5CCC[NH+](Cc6cccnc6)CC5)cc4CC3)cc2)[nH]1 ZINC000045168828 563173964 /nfs/dbraw/zinc/17/39/64/563173964.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 3 2 492.671 4.785 1 0 JJAFLP c1c[nH+]c(-c2ccc(C[N@H+]3CCc4ccc(N5CCC[NH+](Cc6cccnc6)CC5)cc4CC3)cc2)[nH]1 ZINC000045168828 563173965 /nfs/dbraw/zinc/17/39/65/563173965.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 3 2 492.671 4.785 1 0 JJAFLP c1c[nH+]c(-c2ccc(C[NH+]3CCc4ccc(N5CCC[N@H+](Cc6cccnc6)CC5)cc4CC3)cc2)[nH]1 ZINC000045168828 563173966 /nfs/dbraw/zinc/17/39/66/563173966.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 3 2 492.671 4.785 1 0 JJAFLP c1c[nH+]c(-c2ccc(C[NH+]3CCc4ccc(N5CCC[N@@H+](Cc6cccnc6)CC5)cc4CC3)cc2)[nH]1 ZINC000045168828 563173967 /nfs/dbraw/zinc/17/39/67/563173967.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 3 2 492.671 4.785 1 0 JJAFLP COc1ccc(NC(=O)NC2CC[NH+](CCCOc3cc(C)[nH+]c4ccccc43)CC2)cc1OC ZINC000045191542 563175947 /nfs/dbraw/zinc/17/59/47/563175947.db2.gz PRQISBRKBUOJGZ-UHFFFAOYSA-N 2 2 478.593 4.615 1 0 JJAFLP O=C(c1ccc(-c2c[nH+]c3c(c2)N(Cc2ccccc2)CCN3)cc1)N1CCC[C@H]1C[NH+]1CCCC1 ZINC000049808206 563204313 /nfs/dbraw/zinc/20/43/13/563204313.db2.gz MUIWEJMWBLMKMV-MHZLTWQESA-N 2 2 481.644 4.881 1 0 JJAFLP NC(=[NH2+])c1ccc2ccc(CN(CCCn3cc[nH+]c3)C(=O)c3cccc4ccccc43)cc2c1 ZINC000101029438 581101098 /nfs/dbraw/zinc/10/10/98/581101098.db2.gz DXHIHLHABLPFQM-UHFFFAOYSA-O 2 2 462.577 4.625 1 0 JJAFLP C[NH+]1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000001536413 562920613 /nfs/dbraw/zinc/92/06/13/562920613.db2.gz KNPRSBGYHUWXQJ-UHFFFAOYSA-N 2 2 494.781 4.882 1 0 JJAFLP C[NH+]1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000001536413 562920614 /nfs/dbraw/zinc/92/06/14/562920614.db2.gz KNPRSBGYHUWXQJ-UHFFFAOYSA-N 2 2 494.781 4.882 1 0 JJAFLP CN(C[C@@H](CC[NH+]1CC(n2cc[nH+]c2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 ZINC000013534640 562972504 /nfs/dbraw/zinc/97/25/04/562972504.db2.gz XYMTYZDAWWKBMX-HXUWFJFHSA-N 2 2 457.405 4.993 1 0 JJAFLP COc1ccc(CN(CCCN2CC[NH+](CCCc3ccccc3)CC2)c2cccc[nH+]2)cc1 ZINC000022925712 563017693 /nfs/dbraw/zinc/01/76/93/563017693.db2.gz IRFGAOJZUONKCE-UHFFFAOYSA-N 2 2 458.650 4.737 1 0 JJAFLP COC(=O)COc1ccc(COc2ccc3cc([C@@H]([C@@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028338347 563060141 /nfs/dbraw/zinc/06/01/41/563060141.db2.gz VXPLIKXVYZZBFD-PIIWDFAUSA-N 2 2 473.573 4.707 1 0 JJAFLP O=C(NC[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472183 563065526 /nfs/dbraw/zinc/06/55/26/563065526.db2.gz CGQOZPVLKVIFSO-JOCHJYFZSA-N 2 2 477.052 4.995 1 0 JJAFLP O=C(NC[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472183 563065528 /nfs/dbraw/zinc/06/55/28/563065528.db2.gz CGQOZPVLKVIFSO-JOCHJYFZSA-N 2 2 477.052 4.995 1 0 JJAFLP COc1ccccc1N1CC[NH+](CCCOc2ccc(-c3cn4cccc(C)c4[nH+]3)cc2)CC1 ZINC000028711421 563076461 /nfs/dbraw/zinc/07/64/61/563076461.db2.gz WMZWVTIIHJJKKR-UHFFFAOYSA-N 2 2 456.590 4.909 1 0 JJAFLP Cc1cccc(C(=O)Nc2ccc3[nH+]c(NC4CC[NH+](C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134340 563097815 /nfs/dbraw/zinc/09/78/15/563097815.db2.gz RZKSWWTVKCZIAG-UHFFFAOYSA-N 2 2 484.604 4.560 1 0 JJAFLP O=c1[nH]c2ccccc2n1CC[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000029556681 563106659 /nfs/dbraw/zinc/10/66/59/563106659.db2.gz HFTSSANFWVUTTO-UHFFFAOYSA-N 2 2 466.589 4.716 1 0 JJAFLP O=S(=O)(Nc1ccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)cc1)c1cccc2cccnc21 ZINC000045193599 563176618 /nfs/dbraw/zinc/17/66/18/563176618.db2.gz RLJNLWXGRZQMGK-UHFFFAOYSA-N 2 2 478.662 4.528 1 0 JJAFLP Cc1ccc2cc(NCCCCCCCCON3C(=[NH2+])NC(N)=[NH+]C34CCCCC4)ccc2n1 ZINC000045193921 563176875 /nfs/dbraw/zinc/17/68/75/563176875.db2.gz RFADMKSIXORFGD-UHFFFAOYSA-N 2 2 465.646 4.833 1 0 JJAFLP Cn1nc(-c2cccc(C[NH2+][C@H]3CCc4ccccc43)c2)c2c[nH+]c(NCCC[NH+]3CCCC3)nc21 ZINC000045196142 563177810 /nfs/dbraw/zinc/17/78/10/563177810.db2.gz KLJILWWWLKFGSG-SANMLTNESA-N 3 2 481.648 4.705 1 0 JJAFLP Cn1nc(-c2cccc(C[NH2+][C@@H]3CCc4ccccc43)c2)c2c[nH+]c(NCCC[NH+]3CCCC3)nc21 ZINC000045196139 563177828 /nfs/dbraw/zinc/17/78/28/563177828.db2.gz KLJILWWWLKFGSG-AREMUKBSSA-N 3 2 481.648 4.705 1 0 JJAFLP Cc1cc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2[nH+]1 ZINC000045229621 563180910 /nfs/dbraw/zinc/18/09/10/563180910.db2.gz WKPBQYTUNPPPTR-KRWDZBQOSA-N 2 2 494.444 4.672 1 0 JJAFLP Cc1cc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2[nH+]1 ZINC000045229621 563180911 /nfs/dbraw/zinc/18/09/11/563180911.db2.gz WKPBQYTUNPPPTR-KRWDZBQOSA-N 2 2 494.444 4.672 1 0 JJAFLP Cc1cc(OCCC[N@@H+]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2[nH+]1 ZINC000045229624 563180966 /nfs/dbraw/zinc/18/09/66/563180966.db2.gz WKPBQYTUNPPPTR-QGZVFWFLSA-N 2 2 494.444 4.672 1 0 JJAFLP Cc1cc(OCCC[N@H+]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2[nH+]1 ZINC000045229624 563180968 /nfs/dbraw/zinc/18/09/68/563180968.db2.gz WKPBQYTUNPPPTR-QGZVFWFLSA-N 2 2 494.444 4.672 1 0 JJAFLP CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CC[NH+](CCc3[nH]cc[nH+]3)CC2)cc1 ZINC000045256210 563182702 /nfs/dbraw/zinc/18/27/02/563182702.db2.gz UHIQNBBDQHKNJV-UHFFFAOYSA-N 2 2 475.637 4.746 1 0 JJAFLP Fc1ccc(N2CC[NH+](Cc3ccc4c(c3)C[N@@H+](Cc3cccn3-c3cccnc3)CCO4)CC2)cc1 ZINC000011791514 562957725 /nfs/dbraw/zinc/95/77/25/562957725.db2.gz BNLOMVMWRHRVFA-UHFFFAOYSA-N 2 2 497.618 4.728 1 0 JJAFLP Fc1ccc(N2CC[NH+](Cc3ccc4c(c3)C[N@H+](Cc3cccn3-c3cccnc3)CCO4)CC2)cc1 ZINC000011791514 562957726 /nfs/dbraw/zinc/95/77/26/562957726.db2.gz BNLOMVMWRHRVFA-UHFFFAOYSA-N 2 2 497.618 4.728 1 0 JJAFLP Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000013645857 562980649 /nfs/dbraw/zinc/98/06/49/562980649.db2.gz OERJWHNFTHRHHI-UHFFFAOYSA-N 2 2 473.023 4.622 1 0 JJAFLP Cc1cc(NCCC[NH+](C)C)[nH+]c2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671985 562982601 /nfs/dbraw/zinc/98/26/01/562982601.db2.gz IRTFNVYFUVVXDO-UHFFFAOYSA-N 2 2 476.499 4.823 1 0 JJAFLP C[NH+]1CCN(Cc2cc(Nc3[nH]c4ccc(Oc5ncnc6[nH]ccc65)cc4[nH+]3)ccc2Cl)CC1 ZINC000023359462 563020007 /nfs/dbraw/zinc/02/00/07/563020007.db2.gz LHXBUGCZCPLCBE-UHFFFAOYSA-N 2 2 488.983 4.771 1 0 JJAFLP C[NH+]1CCN(Cc2cc(Nc3[nH]c4cc(Oc5ncnc6[nH]ccc65)ccc4[nH+]3)ccc2Cl)CC1 ZINC000023359462 563020010 /nfs/dbraw/zinc/02/00/10/563020010.db2.gz LHXBUGCZCPLCBE-UHFFFAOYSA-N 2 2 488.983 4.771 1 0 JJAFLP COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4([NH2+]CCCF)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000028012335 563054913 /nfs/dbraw/zinc/05/49/13/563054913.db2.gz WSLMJRMDWOYIDB-QVDUQQMDSA-N 2 2 487.619 4.833 1 0 JJAFLP COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4([NH2+]CCCF)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000028012335 563054915 /nfs/dbraw/zinc/05/49/15/563054915.db2.gz WSLMJRMDWOYIDB-QVDUQQMDSA-N 2 2 487.619 4.833 1 0 JJAFLP COC(=O)COc1ccc(COc2ccc3cc([C@H]([C@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028338371 563060208 /nfs/dbraw/zinc/06/02/08/563060208.db2.gz VXPLIKXVYZZBFD-MMTVBGGISA-N 2 2 473.573 4.707 1 0 JJAFLP O=C(NC[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472179 563065543 /nfs/dbraw/zinc/06/55/43/563065543.db2.gz CGQOZPVLKVIFSO-QFIPXVFZSA-N 2 2 477.052 4.995 1 0 JJAFLP O=C(NC[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472179 563065545 /nfs/dbraw/zinc/06/55/45/563065545.db2.gz CGQOZPVLKVIFSO-QFIPXVFZSA-N 2 2 477.052 4.995 1 0 JJAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3ccc(C(F)(F)F)cc3)CC1=O)C2 ZINC000028649147 563073690 /nfs/dbraw/zinc/07/36/90/563073690.db2.gz CHRVPWKDWJJZRT-SANMLTNESA-N 2 2 487.610 4.791 1 0 JJAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3ccc(C(F)(F)F)cc3)CC1=O)C2 ZINC000028649147 563073691 /nfs/dbraw/zinc/07/36/91/563073691.db2.gz CHRVPWKDWJJZRT-SANMLTNESA-N 2 2 487.610 4.791 1 0 JJAFLP FC(F)(F)c1ccc(C[NH+]2CCN(CCC[N@@H+]3CCc4c5ccccc5[nH]c4C3)CC2)cc1 ZINC000036093030 563122133 /nfs/dbraw/zinc/12/21/33/563122133.db2.gz NXFMXOKIVYLELN-UHFFFAOYSA-N 2 2 456.556 4.753 1 0 JJAFLP FC(F)(F)c1ccc(C[NH+]2CCN(CCC[N@H+]3CCc4c5ccccc5[nH]c4C3)CC2)cc1 ZINC000036093030 563122135 /nfs/dbraw/zinc/12/21/35/563122135.db2.gz NXFMXOKIVYLELN-UHFFFAOYSA-N 2 2 456.556 4.753 1 0 JJAFLP COC(=O)[C@](CCC[N@H+](C)CCCc1[nH]c2ccc(OC)cc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040878388 563152665 /nfs/dbraw/zinc/15/26/65/563152665.db2.gz DLWFVOPXZORRGF-NDEPHWFRSA-N 2 2 481.637 4.992 1 0 JJAFLP COC(=O)[C@](CCC[N@@H+](C)CCCc1[nH]c2ccc(OC)cc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040878388 563152666 /nfs/dbraw/zinc/15/26/66/563152666.db2.gz DLWFVOPXZORRGF-NDEPHWFRSA-N 2 2 481.637 4.992 1 0 JJAFLP COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045193616 563176754 /nfs/dbraw/zinc/17/67/54/563176754.db2.gz RMCZUCYVBQUKDC-UHFFFAOYSA-N 2 2 492.085 4.642 1 0 JJAFLP COc1cc(F)c2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000045202590 563178853 /nfs/dbraw/zinc/17/88/53/563178853.db2.gz QBXNRFBDQOSLFN-UHFFFAOYSA-N 2 2 485.987 4.604 1 0 JJAFLP Cc1cccc(-c2ccc(C[NH2+]C3CC[NH+](C[C@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cn2)c1 ZINC000045211072 563179680 /nfs/dbraw/zinc/17/96/80/563179680.db2.gz GWFSWNSGCJWIRV-DEOSSOPVSA-N 2 2 482.603 4.862 1 0 JJAFLP CC(=O)Nc1ccc(C[NH+]2CCC(N(C)c3cc(NC(=O)c4ccc(F)cc4)cc[nH+]3)CC2)cc1 ZINC000045324325 563189134 /nfs/dbraw/zinc/18/91/34/563189134.db2.gz JYEFDCOBBWVSDB-UHFFFAOYSA-N 2 2 475.568 4.532 1 0 JJAFLP Cc1cc(OCCC[N@@H+]2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2[nH+]1 ZINC000045337303 563190505 /nfs/dbraw/zinc/19/05/05/563190505.db2.gz JOWPTEYZLVELTA-FQEVSTJZSA-N 2 2 468.395 4.579 1 0 JJAFLP Cc1cc(OCCC[N@H+]2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2[nH+]1 ZINC000045337303 563190506 /nfs/dbraw/zinc/19/05/06/563190506.db2.gz JOWPTEYZLVELTA-FQEVSTJZSA-N 2 2 468.395 4.579 1 0 JJAFLP Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH+]cc(C)c(N3CC[NH2+]CC3)c2c1 ZINC000026723227 563033963 /nfs/dbraw/zinc/03/39/63/563033963.db2.gz RGYBRIUHJTYOGI-UHFFFAOYSA-N 2 2 487.050 4.930 1 0 JJAFLP COC(=O)Cc1ccc(COc2ccc3cc([C@@H]([C@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028335709 563059897 /nfs/dbraw/zinc/05/98/97/563059897.db2.gz GMYMOUHNOWZKMI-WTYVLRPYSA-N 2 2 457.574 4.870 1 0 JJAFLP COC(=O)Cc1ccc(COc2ccc3cc([C@@H]([C@@H](C)[NH+](C)C)n4cc[nH+]c4)ccc3c2)cc1 ZINC000028335695 563059907 /nfs/dbraw/zinc/05/99/07/563059907.db2.gz GMYMOUHNOWZKMI-PIIWDFAUSA-N 2 2 457.574 4.870 1 0 JJAFLP COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(C(=O)c1ccc(-c3cc(C)[nH+]cc3C)cc1)CC2 ZINC000028524649 563067188 /nfs/dbraw/zinc/06/71/88/563067188.db2.gz HEXHVFLXNKXXDE-OYRHEFFESA-N 2 2 470.617 4.764 1 0 JJAFLP Cc1ccc2c(cccc2-c2nnc(SCCC[N@@H+]3CCc4[nH+]c5ccccn5c4CC3)n2C)n1 ZINC000029127319 563095665 /nfs/dbraw/zinc/09/56/65/563095665.db2.gz NJIAHBGDDDILFN-UHFFFAOYSA-N 2 2 483.645 4.569 1 0 JJAFLP Cc1ccc2c(cccc2-c2nnc(SCCC[N@H+]3CCc4[nH+]c5ccccn5c4CC3)n2C)n1 ZINC000029127319 563095667 /nfs/dbraw/zinc/09/56/67/563095667.db2.gz NJIAHBGDDDILFN-UHFFFAOYSA-N 2 2 483.645 4.569 1 0 JJAFLP [NH3+]CCN(CCNc1cc[nH+]c2cc(Cl)ccc12)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000029395773 563102142 /nfs/dbraw/zinc/10/21/42/563102142.db2.gz PSKKLQXQUNMGNI-UHFFFAOYSA-N 3 2 469.420 4.875 1 0 JJAFLP [NH3+]CC[NH+](CCNc1cc[nH+]c2cc(Cl)ccc12)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000029395773 563102143 /nfs/dbraw/zinc/10/21/43/563102143.db2.gz PSKKLQXQUNMGNI-UHFFFAOYSA-N 4 2 469.420 4.875 1 0 JJAFLP c1ccc(Cn2c3ccccc3[nH+]c2NC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000029564261 563107228 /nfs/dbraw/zinc/10/72/28/563107228.db2.gz WTFWNERLMFCDCM-HSZRJFAPSA-N 2 2 454.574 4.801 1 0 JJAFLP c1ccc(Cn2c3ccccc3[nH+]c2NC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000029564265 563107284 /nfs/dbraw/zinc/10/72/84/563107284.db2.gz WTFWNERLMFCDCM-QHCPKHFHSA-N 2 2 454.574 4.801 1 0 JJAFLP O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C2CC[NH+](Cc3ccccc3Cl)CC2)CC1 ZINC000040406294 563140146 /nfs/dbraw/zinc/14/01/46/563140146.db2.gz RVMQZHDDVVRTFF-UHFFFAOYSA-N 2 2 459.421 4.938 1 0 JJAFLP COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc2ccccc21)CCc1cc2c(cc1-3)OCO2 ZINC000040428704 563143150 /nfs/dbraw/zinc/14/31/50/563143150.db2.gz NCXCLFQYKFLSTH-UHFFFAOYSA-N 2 2 492.575 4.998 1 0 JJAFLP O=c1[nH]c2ccccc2n1C1CC[NH+](C2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000040915866 563155579 /nfs/dbraw/zinc/15/55/79/563155579.db2.gz UKCKRTPVYWRRHT-UHFFFAOYSA-N 2 2 458.528 4.650 1 0 JJAFLP O=S(=O)(Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1)c1ccccc1C(F)(F)F ZINC000045188757 563174980 /nfs/dbraw/zinc/17/49/80/563174980.db2.gz CVFOPUSOPYXPCA-UHFFFAOYSA-N 2 2 495.611 4.999 1 0 JJAFLP Fc1cccc(COc2ccc(-n3ccc4c3nc[nH+]c4NCCCn3cc[nH+]c3)cc2Cl)n1 ZINC000045201644 563178374 /nfs/dbraw/zinc/17/83/74/563178374.db2.gz TZDVZUWKZNPKDH-UHFFFAOYSA-N 2 2 477.931 4.886 1 0 JJAFLP Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@H](C)[NH+](C)[C@@H](C)C4)cc23)ccc1-n1cc[nH+]c1 ZINC000045201921 563178497 /nfs/dbraw/zinc/17/84/97/563178497.db2.gz GDPUKPSOVRKLCI-ROUUACIJSA-N 2 2 461.541 4.847 1 0 JJAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cccc5Cl)[nH]4)CC3)c2c1 ZINC000045202422 563178704 /nfs/dbraw/zinc/17/87/04/563178704.db2.gz ZGTAQPAHEALRMY-SANMLTNESA-N 2 2 464.997 4.666 1 0 JJAFLP Cn1nc(-c2ccc(C[NH2+][C@H]3CCc4ccccc43)cc2)c2c[nH+]c(NCCC[NH+]3CCCC3)nc21 ZINC000045202730 563179010 /nfs/dbraw/zinc/17/90/10/563179010.db2.gz QZAUDKAKDKJJFO-SANMLTNESA-N 3 2 481.648 4.705 1 0 JJAFLP c1cncc(-c2cccc(CNc3nc(Nc4ccc(OCC[NH+]5CCOCC5)cc4)cc[nH+]3)c2)c1 ZINC000045302859 563186826 /nfs/dbraw/zinc/18/68/26/563186826.db2.gz QOEHBLIDFNMJDV-UHFFFAOYSA-N 2 2 482.588 4.605 1 0 JJAFLP O=C(Nc1cccc(C[N@@H+]2CCCN(Cc3[nH]cc[nH+]3)CC2)c1)c1ccc(Cl)c(Cl)c1 ZINC000045323402 563188856 /nfs/dbraw/zinc/18/88/56/563188856.db2.gz VAVABODSFKPMOC-UHFFFAOYSA-N 2 2 458.393 4.677 1 0 JJAFLP O=C(Nc1cccc(C[N@H+]2CCCN(Cc3[nH]cc[nH+]3)CC2)c1)c1ccc(Cl)c(Cl)c1 ZINC000045323402 563188857 /nfs/dbraw/zinc/18/88/57/563188857.db2.gz VAVABODSFKPMOC-UHFFFAOYSA-N 2 2 458.393 4.677 1 0 JJAFLP C[NH+]1CCN(C2=[NH+]c3ccccc3[C@@H](CC(=O)OCc3ccccc3)N2c2ccccc2)CC1 ZINC000049872005 563204447 /nfs/dbraw/zinc/20/44/47/563204447.db2.gz WYDBSZSJJFSTJK-AREMUKBSSA-N 2 2 454.574 4.616 1 0 JJAFLP CC[NH+]1CCC(Nc2ccc3c(c2)C(=C(c2[nH]cc(C)[nH+]2)c2cc(F)cc(F)c2)C(=O)N3)CC1 ZINC000003820449 562929206 /nfs/dbraw/zinc/92/92/06/562929206.db2.gz JEUQHZZAJFLFGO-VHXPQNKSSA-N 2 2 463.532 4.804 1 0 JJAFLP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(C[N@@H+]4CCC[NH2+]CC4)cc3)c2cc1Cl ZINC000022042859 563016760 /nfs/dbraw/zinc/01/67/60/563016760.db2.gz LEWAYYDEOAIECO-UHFFFAOYSA-N 3 2 472.464 4.654 1 0 JJAFLP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(C[N@H+]4CCC[NH2+]CC4)cc3)c2cc1Cl ZINC000022042859 563016761 /nfs/dbraw/zinc/01/67/61/563016761.db2.gz LEWAYYDEOAIECO-UHFFFAOYSA-N 3 2 472.464 4.654 1 0 JJAFLP Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CC[NH+]1CCN(c2cccc(C)[nH+]2)CC1)O3 ZINC000026402382 563027645 /nfs/dbraw/zinc/02/76/45/563027645.db2.gz MYOHXLPXBUIRDU-XMMPIXPASA-N 2 2 468.601 4.999 1 0 JJAFLP CCC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4O)C[C@@H]1[N@@H+](CC1CC1)CC[C@@]532 ZINC000028012704 563054918 /nfs/dbraw/zinc/05/49/18/563054918.db2.gz SOLYWHPCUILIER-JXHHNEAKSA-N 2 2 455.602 4.580 1 0 JJAFLP CCC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4O)C[C@@H]1[N@H+](CC1CC1)CC[C@@]532 ZINC000028012704 563054920 /nfs/dbraw/zinc/05/49/20/563054920.db2.gz SOLYWHPCUILIER-JXHHNEAKSA-N 2 2 455.602 4.580 1 0 JJAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3cccc(C(F)(F)F)c3)CC1=O)C2 ZINC000036126702 563122555 /nfs/dbraw/zinc/12/25/55/563122555.db2.gz MMYOYIKJFUXCPY-SANMLTNESA-N 2 2 487.610 4.791 1 0 JJAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3cccc(C(F)(F)F)c3)CC1=O)C2 ZINC000036126702 563122556 /nfs/dbraw/zinc/12/25/56/563122556.db2.gz MMYOYIKJFUXCPY-SANMLTNESA-N 2 2 487.610 4.791 1 0 JJAFLP Cn1nc(-c2cccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)c2)c2c[nH+]c(NC3CCCC3)nc21 ZINC000045167484 563173200 /nfs/dbraw/zinc/17/32/00/563173200.db2.gz AIYBCPFPGOKECJ-XMMPIXPASA-N 2 2 454.578 4.868 1 0 JJAFLP CN1c2ccc(OC(=O)NCCCCCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@@H+](C)[C@H]12 ZINC000003799107 562928375 /nfs/dbraw/zinc/92/83/75/562928375.db2.gz VUNAAQIKHSGPRS-IAPPQJPRSA-N 2 2 486.701 4.597 1 0 JJAFLP CN1c2ccc(OC(=O)NCCCCCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@H+](C)[C@H]12 ZINC000003799107 562928376 /nfs/dbraw/zinc/92/83/76/562928376.db2.gz VUNAAQIKHSGPRS-IAPPQJPRSA-N 2 2 486.701 4.597 1 0 JJAFLP COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1cccc2ccccc21 ZINC000013796761 562993355 /nfs/dbraw/zinc/99/33/55/562993355.db2.gz CFTBNOYEIPZKMB-MHZLTWQESA-N 2 2 484.600 4.837 1 0 JJAFLP COc1ccc(Br)cc1-c1nc(C[NH2+]C[C@@H]2CC[N@H+](Cc3ccccc3)C2)co1 ZINC000026172248 563023435 /nfs/dbraw/zinc/02/34/35/563023435.db2.gz HKAWCIGAEVMZGN-SFHVURJKSA-N 2 2 456.384 4.724 1 0 JJAFLP COc1ccc(Br)cc1-c1nc(C[NH2+]C[C@@H]2CC[N@@H+](Cc3ccccc3)C2)co1 ZINC000026172248 563023436 /nfs/dbraw/zinc/02/34/36/563023436.db2.gz HKAWCIGAEVMZGN-SFHVURJKSA-N 2 2 456.384 4.724 1 0 JJAFLP Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CC[NH+]1CCN(c2cc(C)cc[nH+]2)CC1)O3 ZINC000026474808 563028103 /nfs/dbraw/zinc/02/81/03/563028103.db2.gz XGXWMCQDPKEMSG-DEOSSOPVSA-N 2 2 468.601 4.999 1 0 JJAFLP CCC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OC)C[C@@H]1[N@@H+](CC1CC1)CC[C@@]532 ZINC000028012584 563054938 /nfs/dbraw/zinc/05/49/38/563054938.db2.gz BSBAARDUXYFUGY-DQNAVNAOSA-N 2 2 469.629 4.883 1 0 JJAFLP CCC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OC)C[C@@H]1[N@H+](CC1CC1)CC[C@@]532 ZINC000028012584 563054940 /nfs/dbraw/zinc/05/49/40/563054940.db2.gz BSBAARDUXYFUGY-DQNAVNAOSA-N 2 2 469.629 4.883 1 0 JJAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3ccc(Br)cc3)CC1=O)C2 ZINC000028649143 563073618 /nfs/dbraw/zinc/07/36/18/563073618.db2.gz NFLOVEYBQVIYCQ-SANMLTNESA-N 2 2 498.509 4.535 1 0 JJAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3ccc(Br)cc3)CC1=O)C2 ZINC000028649143 563073619 /nfs/dbraw/zinc/07/36/19/563073619.db2.gz NFLOVEYBQVIYCQ-SANMLTNESA-N 2 2 498.509 4.535 1 0 JJAFLP COC(=O)[C@](CCC[N@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040394446 563138799 /nfs/dbraw/zinc/13/87/99/563138799.db2.gz SGHMOVIPJAPWBW-MHZLTWQESA-N 2 2 451.611 4.983 1 0 JJAFLP COC(=O)[C@](CCC[N@@H+](C)CCCc1[nH]c2ccccc2[nH+]1)(c1ccc(OC)cc1)C(C)C ZINC000040394446 563138800 /nfs/dbraw/zinc/13/88/00/563138800.db2.gz SGHMOVIPJAPWBW-MHZLTWQESA-N 2 2 451.611 4.983 1 0 JJAFLP C[NH+](C)CCCOc1cc(F)c(-c2c(Cl)nc(-n3cc[nH+]c3)nc2NCC(F)(F)F)c(F)c1 ZINC000040880865 563152935 /nfs/dbraw/zinc/15/29/35/563152935.db2.gz QIHITHOIUNZULD-UHFFFAOYSA-N 2 2 490.864 4.566 1 0 JJAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CC[NH+](C)CC1 ZINC000040934038 563157162 /nfs/dbraw/zinc/15/71/62/563157162.db2.gz OPKMWPMRVWCDMV-UHFFFAOYSA-N 2 2 474.392 4.535 1 0 JJAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CC[NH+](C)CC1 ZINC000040935764 563157806 /nfs/dbraw/zinc/15/78/06/563157806.db2.gz KOGCUICFFHZSOM-UHFFFAOYSA-N 2 2 474.392 4.535 1 0 JJAFLP Oc1ccc(CCCNc2nc(NCc3cccc4ccccc43)nc(NC3CC[NH2+]CC3)[nH+]2)cc1 ZINC000045168171 563173501 /nfs/dbraw/zinc/17/35/01/563173501.db2.gz CYGXGLMJDPQROB-UHFFFAOYSA-N 2 2 483.620 4.551 1 0 JJAFLP Oc1ccc(CCCNc2nc(NC3CC[NH2+]CC3)nc(NCc3cccc4ccccc43)[nH+]2)cc1 ZINC000045168171 563173502 /nfs/dbraw/zinc/17/35/02/563173502.db2.gz CYGXGLMJDPQROB-UHFFFAOYSA-N 2 2 483.620 4.551 1 0 JJAFLP Oc1ccc(CCCNc2nc(NCc3cccc4ccccc43)[nH+]c(NC3CC[NH2+]CC3)n2)cc1 ZINC000045168171 563173503 /nfs/dbraw/zinc/17/35/03/563173503.db2.gz CYGXGLMJDPQROB-UHFFFAOYSA-N 2 2 483.620 4.551 1 0 JJAFLP COc1cccc2[nH+]c(NCCC[NH2+]Cc3cc(Br)cc(Br)c3)[nH]c21 ZINC000045193205 563176630 /nfs/dbraw/zinc/17/66/30/563176630.db2.gz PBVFZDSKWUXVKP-UHFFFAOYSA-N 2 2 468.193 4.688 1 0 JJAFLP COc1cccc2[nH]c(NCCC[NH2+]Cc3cc(Br)cc(Br)c3)[nH+]c21 ZINC000045193205 563176631 /nfs/dbraw/zinc/17/66/31/563176631.db2.gz PBVFZDSKWUXVKP-UHFFFAOYSA-N 2 2 468.193 4.688 1 0 JJAFLP Cn1nc(-c2ccc(C[NH2+][C@@H]3CCc4ccccc43)cc2)c2c[nH+]c(NCCC[NH+]3CCCC3)nc21 ZINC000045202729 563178945 /nfs/dbraw/zinc/17/89/45/563178945.db2.gz QZAUDKAKDKJJFO-AREMUKBSSA-N 3 2 481.648 4.705 1 0 JJAFLP