smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ncc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839040 556363773 /nfs/dbraw/zinc/36/37/73/556363773.db2.gz APQYUAMHOBWYDO-GOSISDBHSA-N 2 2 438.563 4.604 50 0 IJAALP CSc1ncc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839040 556363775 /nfs/dbraw/zinc/36/37/75/556363775.db2.gz APQYUAMHOBWYDO-GOSISDBHSA-N 2 2 438.563 4.604 50 0 IJAALP CSc1ncc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839040 556363778 /nfs/dbraw/zinc/36/37/78/556363778.db2.gz APQYUAMHOBWYDO-GOSISDBHSA-N 2 2 438.563 4.604 50 0 IJAALP CSc1ncc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839040 556363781 /nfs/dbraw/zinc/36/37/81/556363781.db2.gz APQYUAMHOBWYDO-GOSISDBHSA-N 2 2 438.563 4.604 50 0 IJAALP Cc1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2[C@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954432 556649514 /nfs/dbraw/zinc/64/95/14/556649514.db2.gz ZMFJFVWMLQEKEL-XUZZJYLKSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[N@H+]2CCC[C@@H]2[C@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954432 556649519 /nfs/dbraw/zinc/64/95/19/556649519.db2.gz ZMFJFVWMLQEKEL-XUZZJYLKSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@@H]2[C@H]2CCC[N@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954432 556649524 /nfs/dbraw/zinc/64/95/24/556649524.db2.gz ZMFJFVWMLQEKEL-XUZZJYLKSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@@H]2[C@H]2CCC[N@@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954432 556649527 /nfs/dbraw/zinc/64/95/27/556649527.db2.gz ZMFJFVWMLQEKEL-XUZZJYLKSA-N 2 2 426.004 4.964 50 0 IJAALP CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H]([NH2+]C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000019228811 556717644 /nfs/dbraw/zinc/71/76/44/556717644.db2.gz NKCUSVUEPYJYJN-DEOSSOPVSA-N 2 2 433.575 4.674 50 0 IJAALP CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000055198479 556737605 /nfs/dbraw/zinc/73/76/05/556737605.db2.gz SUQLMDOIGURUJW-QXLBXEOZSA-N 2 2 447.623 4.795 50 0 IJAALP CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCC[N@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000055198479 556737608 /nfs/dbraw/zinc/73/76/08/556737608.db2.gz SUQLMDOIGURUJW-QXLBXEOZSA-N 2 2 447.623 4.795 50 0 IJAALP Cc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCC[N@H+]2CCCC[C@H]2C)cc1 ZINC000033298604 557074679 /nfs/dbraw/zinc/07/46/79/557074679.db2.gz GAWPTVVQDLCVPQ-HXUWFJFHSA-N 2 2 436.625 4.628 50 0 IJAALP Cc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCC[N@@H+]2CCCC[C@H]2C)cc1 ZINC000033298604 557074682 /nfs/dbraw/zinc/07/46/82/557074682.db2.gz GAWPTVVQDLCVPQ-HXUWFJFHSA-N 2 2 436.625 4.628 50 0 IJAALP CC(C)c1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012386570 519836077 /nfs/dbraw/zinc/83/60/77/519836077.db2.gz BZMDCSRRVSLVEA-QHCPKHFHSA-N 2 2 434.628 4.546 50 0 IJAALP CC(C)c1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012386570 519836078 /nfs/dbraw/zinc/83/60/78/519836078.db2.gz BZMDCSRRVSLVEA-QHCPKHFHSA-N 2 2 434.628 4.546 50 0 IJAALP Cc1ccccc1-c1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCCn3cc[nH+]c3)CC2)cc1 ZINC000011789595 556355012 /nfs/dbraw/zinc/35/50/12/556355012.db2.gz MVKZWYOVAKQKMG-SANMLTNESA-N 2 2 442.607 4.667 50 0 IJAALP Cc1ccc(C)c(-n2cc(C[NH+]3CCC([N@@H+]4CCC[C@@H](O)C4)CC3)c(-c3ccccc3)n2)c1 ZINC000012056779 556394453 /nfs/dbraw/zinc/39/44/53/556394453.db2.gz LRYUOAJMZGOJPV-AREMUKBSSA-N 2 2 444.623 4.577 50 0 IJAALP Cc1ccc(C)c(-n2cc(C[NH+]3CCC([N@H+]4CCC[C@@H](O)C4)CC3)c(-c3ccccc3)n2)c1 ZINC000012056779 556394455 /nfs/dbraw/zinc/39/44/55/556394455.db2.gz LRYUOAJMZGOJPV-AREMUKBSSA-N 2 2 444.623 4.577 50 0 IJAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000032519391 556540503 /nfs/dbraw/zinc/54/05/03/556540503.db2.gz QNWYQHPLYUJFOX-XMMPIXPASA-N 2 2 441.019 4.635 50 0 IJAALP CC[N@H+]1CCC[C@@H]1C[NH2+]C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000032519391 556540505 /nfs/dbraw/zinc/54/05/05/556540505.db2.gz QNWYQHPLYUJFOX-XMMPIXPASA-N 2 2 441.019 4.635 50 0 IJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3CCC(C)CC3)cc12 ZINC000004969781 557420124 /nfs/dbraw/zinc/42/01/24/557420124.db2.gz YJJJRJVBTWWBNG-UHFFFAOYSA-N 2 2 425.646 4.552 50 0 IJAALP Cc1ccccc1-c1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCCn3cc[nH+]c3)CC2)cc1 ZINC000011789594 556354884 /nfs/dbraw/zinc/35/48/84/556354884.db2.gz MVKZWYOVAKQKMG-AREMUKBSSA-N 2 2 442.607 4.667 50 0 IJAALP CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000011821023 556362484 /nfs/dbraw/zinc/36/24/84/556362484.db2.gz GTQPSQQYDXYJFH-UAXHHORHSA-N 2 2 447.623 4.795 50 0 IJAALP CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000011821023 556362487 /nfs/dbraw/zinc/36/24/87/556362487.db2.gz GTQPSQQYDXYJFH-UAXHHORHSA-N 2 2 447.623 4.795 50 0 IJAALP COc1ccc(CC[N@@H+]2CCC[C@H](C[NH+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839058 556363749 /nfs/dbraw/zinc/36/37/49/556363749.db2.gz ZWVDSOUOUWTXLT-HXUWFJFHSA-N 2 2 447.019 4.752 50 0 IJAALP COc1ccc(CC[N@H+]2CCC[C@H](C[NH+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839058 556363751 /nfs/dbraw/zinc/36/37/51/556363751.db2.gz ZWVDSOUOUWTXLT-HXUWFJFHSA-N 2 2 447.019 4.752 50 0 IJAALP COc1ccc(CC[NH+]2CCC[C@H](C[N@H+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839058 556363753 /nfs/dbraw/zinc/36/37/53/556363753.db2.gz ZWVDSOUOUWTXLT-HXUWFJFHSA-N 2 2 447.019 4.752 50 0 IJAALP COc1ccc(CC[NH+]2CCC[C@H](C[N@@H+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839058 556363756 /nfs/dbraw/zinc/36/37/56/556363756.db2.gz ZWVDSOUOUWTXLT-HXUWFJFHSA-N 2 2 447.019 4.752 50 0 IJAALP CCOC(=O)C1(Cc2ccccc2)CC[NH+](C2CC[NH+](CCc3ccccc3)CC2)CC1 ZINC000012442319 520464919 /nfs/dbraw/zinc/46/49/19/520464919.db2.gz IRMMHDBWSQZDOS-UHFFFAOYSA-N 2 2 434.624 4.582 50 0 IJAALP C[N@@H+](Cc1nc2ccccc2[nH]1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149263 556990596 /nfs/dbraw/zinc/99/05/96/556990596.db2.gz BPJLCOUSJPZBDA-IBGZPJMESA-N 2 2 430.518 4.968 50 0 IJAALP C[N@H+](Cc1nc2ccccc2[nH]1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149263 556990598 /nfs/dbraw/zinc/99/05/98/556990598.db2.gz BPJLCOUSJPZBDA-IBGZPJMESA-N 2 2 430.518 4.968 50 0 IJAALP C[NH+](Cc1nc2ccccc2[nH]1)C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149263 556990601 /nfs/dbraw/zinc/99/06/01/556990601.db2.gz BPJLCOUSJPZBDA-IBGZPJMESA-N 2 2 430.518 4.968 50 0 IJAALP C[NH+](Cc1nc2ccccc2[nH]1)C[C@@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149263 556990605 /nfs/dbraw/zinc/99/06/05/556990605.db2.gz BPJLCOUSJPZBDA-IBGZPJMESA-N 2 2 430.518 4.968 50 0 IJAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(Cl)s2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011841136 556660257 /nfs/dbraw/zinc/66/02/57/556660257.db2.gz UVNFKLXETLQJHB-OAQYLSRUSA-N 2 2 446.060 4.738 50 0 IJAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc(Cl)s2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011841136 556660260 /nfs/dbraw/zinc/66/02/60/556660260.db2.gz UVNFKLXETLQJHB-OAQYLSRUSA-N 2 2 446.060 4.738 50 0 IJAALP Clc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)cc1 ZINC000023153885 557069852 /nfs/dbraw/zinc/06/98/52/557069852.db2.gz SLJWSAQZYIFCID-UHFFFAOYSA-N 2 2 447.970 4.875 50 0 IJAALP O=C(C[NH2+]C1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000013139815 569311674 /nfs/dbraw/zinc/31/16/74/569311674.db2.gz NWFIJQWYDXNZFQ-UHFFFAOYSA-N 2 2 425.882 4.552 50 0 IJAALP CCc1[nH]c(C[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c(C)[nH+]1 ZINC000045967925 569586911 /nfs/dbraw/zinc/58/69/11/569586911.db2.gz HYZUVBYESPFUEX-FQEVSTJZSA-N 2 2 432.568 4.807 50 0 IJAALP CCc1[nH]c(C[N@H+]2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c(C)[nH+]1 ZINC000045967925 569586912 /nfs/dbraw/zinc/58/69/12/569586912.db2.gz HYZUVBYESPFUEX-FQEVSTJZSA-N 2 2 432.568 4.807 50 0 IJAALP COc1ccc(CC[N@@H+]2CCC[C@@H](C[NH+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839056 556363711 /nfs/dbraw/zinc/36/37/11/556363711.db2.gz ZWVDSOUOUWTXLT-FQEVSTJZSA-N 2 2 447.019 4.752 50 0 IJAALP COc1ccc(CC[N@H+]2CCC[C@@H](C[NH+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839056 556363714 /nfs/dbraw/zinc/36/37/14/556363714.db2.gz ZWVDSOUOUWTXLT-FQEVSTJZSA-N 2 2 447.019 4.752 50 0 IJAALP COc1ccc(CC[NH+]2CCC[C@@H](C[N@H+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839056 556363717 /nfs/dbraw/zinc/36/37/17/556363717.db2.gz ZWVDSOUOUWTXLT-FQEVSTJZSA-N 2 2 447.019 4.752 50 0 IJAALP COc1ccc(CC[NH+]2CCC[C@@H](C[N@@H+](C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 ZINC000011839056 556363720 /nfs/dbraw/zinc/36/37/20/556363720.db2.gz ZWVDSOUOUWTXLT-FQEVSTJZSA-N 2 2 447.019 4.752 50 0 IJAALP CC(C)C[NH+]1CCC([NH2+][C@@H]2C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 ZINC000095982932 569377882 /nfs/dbraw/zinc/37/78/82/569377882.db2.gz XMFTYNOZDDAUHA-GJZUVCINSA-N 2 2 443.632 4.600 50 0 IJAALP Cc1ccc(C)c(-n2cc(C[NH+]3CCC([NH+]4CCC(O)CC4)CC3)c(-c3ccccc3)n2)c1 ZINC000012439383 526257024 /nfs/dbraw/zinc/25/70/24/526257024.db2.gz BQOYUOCHBMAUEU-UHFFFAOYSA-N 2 2 444.623 4.577 50 0 IJAALP CC[NH+]1CCN(Cc2ccc(-c3cc4c(nc[nH+]c4N[C@@H](C)c4ccccc4)[nH]3)cc2)CC1 ZINC000033196300 556887152 /nfs/dbraw/zinc/88/71/52/556887152.db2.gz OONFNUWBHFSNBT-FQEVSTJZSA-N 2 2 440.595 4.936 50 0 in-vitro IJAALP CCN1CC[NH+](Cc2ccc(-c3cc4c(nc[nH+]c4N[C@@H](C)c4ccccc4)[nH]3)cc2)CC1 ZINC000033196300 556887155 /nfs/dbraw/zinc/88/71/55/556887155.db2.gz OONFNUWBHFSNBT-FQEVSTJZSA-N 2 2 440.595 4.936 50 0 in-vitro IJAALP CC(C)C[NH+]1CCC([NH2+][C@H]2C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 ZINC000095982933 569377974 /nfs/dbraw/zinc/37/79/74/569377974.db2.gz XMFTYNOZDDAUHA-NVQXNPDNSA-N 2 2 443.632 4.600 50 0 IJAALP CC(C)c1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012386571 519835957 /nfs/dbraw/zinc/83/59/57/519835957.db2.gz BZMDCSRRVSLVEA-HSZRJFAPSA-N 2 2 434.628 4.546 50 0 IJAALP CC(C)c1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012386571 519835958 /nfs/dbraw/zinc/83/59/58/519835958.db2.gz BZMDCSRRVSLVEA-HSZRJFAPSA-N 2 2 434.628 4.546 50 0 IJAALP Cc1ccc(C)c(-n2cc(C[NH+]3CCC([N@@H+]4CCC[C@H](O)C4)CC3)c(-c3ccccc3)n2)c1 ZINC000012056781 556394594 /nfs/dbraw/zinc/39/45/94/556394594.db2.gz LRYUOAJMZGOJPV-SANMLTNESA-N 2 2 444.623 4.577 50 0 IJAALP Cc1ccc(C)c(-n2cc(C[NH+]3CCC([N@H+]4CCC[C@H](O)C4)CC3)c(-c3ccccc3)n2)c1 ZINC000012056781 556394596 /nfs/dbraw/zinc/39/45/96/556394596.db2.gz LRYUOAJMZGOJPV-SANMLTNESA-N 2 2 444.623 4.577 50 0 IJAALP CCc1[nH]c(C[NH+]2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)c(C)[nH+]1 ZINC000012306538 522201497 /nfs/dbraw/zinc/20/14/97/522201497.db2.gz LGFARSSESCMQON-UHFFFAOYSA-N 2 2 445.007 4.603 50 0 IJAALP Cn1cc(C[NH+]2CCC([NH+]3CCSCC3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000020455577 527198023 /nfs/dbraw/zinc/19/80/23/527198023.db2.gz HONHHFSPIZAFLJ-UHFFFAOYSA-N 2 2 448.636 4.893 50 0 IJAALP CC[NH+](CC)CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(-c3ccccc3)cc2)C1=N ZINC000000972481 555591706 /nfs/dbraw/zinc/59/17/06/555591706.db2.gz ZTLZVZBQPNEMQD-UHFFFAOYSA-N 2 2 426.564 4.814 50 0 IJAALP CC[NH+](CC)CCN1c2ccccc2[N@H+](CC(=O)c2ccc(-c3ccccc3)cc2)C1=N ZINC000000972481 555591712 /nfs/dbraw/zinc/59/17/12/555591712.db2.gz ZTLZVZBQPNEMQD-UHFFFAOYSA-N 2 2 426.564 4.814 50 0 IJAALP COc1ccc(-c2ncc(C[N@H+](C)C[C@@H]3CCC[NH+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661823 556343491 /nfs/dbraw/zinc/34/34/91/556343491.db2.gz POUFIBXGLVZLBS-QFIPXVFZSA-N 2 2 448.586 4.678 50 0 IJAALP COc1ccc(-c2ncc(C[N@@H+](C)C[C@@H]3CCC[NH+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661823 556343495 /nfs/dbraw/zinc/34/34/95/556343495.db2.gz POUFIBXGLVZLBS-QFIPXVFZSA-N 2 2 448.586 4.678 50 0 IJAALP COc1ccc(-c2ncc(C[NH+](C)C[C@@H]3CCC[N@H+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661823 556343499 /nfs/dbraw/zinc/34/34/99/556343499.db2.gz POUFIBXGLVZLBS-QFIPXVFZSA-N 2 2 448.586 4.678 50 0 IJAALP COc1ccc(-c2ncc(C[NH+](C)C[C@@H]3CCC[N@@H+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661823 556343502 /nfs/dbraw/zinc/34/35/02/556343502.db2.gz POUFIBXGLVZLBS-QFIPXVFZSA-N 2 2 448.586 4.678 50 0 IJAALP CCCCc1[nH]c(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c[nH+]1 ZINC000020776201 521293915 /nfs/dbraw/zinc/29/39/15/521293915.db2.gz YPWYYDVXMRMLFK-JOCHJYFZSA-N 2 2 449.565 4.558 50 0 IJAALP CCCCc1[nH]cc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH+]1 ZINC000020776201 521293931 /nfs/dbraw/zinc/29/39/31/521293931.db2.gz YPWYYDVXMRMLFK-JOCHJYFZSA-N 2 2 449.565 4.558 50 0 IJAALP Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000012306231 526728503 /nfs/dbraw/zinc/72/85/03/526728503.db2.gz UHVNZKDWXXSJST-MRXNPFEDSA-N 2 2 428.920 4.673 50 0 IJAALP Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000012306231 526728509 /nfs/dbraw/zinc/72/85/09/526728509.db2.gz UHVNZKDWXXSJST-MRXNPFEDSA-N 2 2 428.920 4.673 50 0 IJAALP Cn1cc(C[N@@H+]2CCCC23CCN(c2cc[nH+]c4c2cccc4C(F)(F)F)CC3)cn1 ZINC000072423995 556972330 /nfs/dbraw/zinc/97/23/30/556972330.db2.gz SPBKNAGOYQXKPB-UHFFFAOYSA-N 2 2 429.490 4.622 50 0 IJAALP Cn1cc(C[N@H+]2CCCC23CCN(c2cc[nH+]c4c2cccc4C(F)(F)F)CC3)cn1 ZINC000072423995 556972332 /nfs/dbraw/zinc/97/23/32/556972332.db2.gz SPBKNAGOYQXKPB-UHFFFAOYSA-N 2 2 429.490 4.622 50 0 IJAALP Cc1ccc(-n2cc(C[NH+]3CCC([N@@H+]4CCC[C@@H](O)C4)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000014976541 556468888 /nfs/dbraw/zinc/46/88/88/556468888.db2.gz FHZNOCAAHZAGNR-HHHXNRCGSA-N 2 2 444.623 4.577 50 0 IJAALP Cc1ccc(-n2cc(C[NH+]3CCC([N@H+]4CCC[C@@H](O)C4)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000014976541 556468893 /nfs/dbraw/zinc/46/88/93/556468893.db2.gz FHZNOCAAHZAGNR-HHHXNRCGSA-N 2 2 444.623 4.577 50 0 IJAALP Cc1ccc(-n2cc(C[NH+]3CCC([NH+]4CCC(O)CC4)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000015065430 556492393 /nfs/dbraw/zinc/49/23/93/556492393.db2.gz VHTKUIJNBVAJDO-UHFFFAOYSA-N 2 2 444.623 4.577 50 0 IJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc12 ZINC000020183118 569355536 /nfs/dbraw/zinc/35/55/36/569355536.db2.gz JWKFQGMUADTQAS-KDURUIRLSA-N 2 2 439.673 4.798 50 0 IJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)cc12 ZINC000020183118 569355538 /nfs/dbraw/zinc/35/55/38/569355538.db2.gz JWKFQGMUADTQAS-KDURUIRLSA-N 2 2 439.673 4.798 50 0 IJAALP CCn1nc(C)c(C[N@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878436 556371040 /nfs/dbraw/zinc/37/10/40/556371040.db2.gz IBSMIXDKWMJVCU-OAQYLSRUSA-N 2 2 436.566 4.925 50 0 IJAALP CCn1nc(C)c(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878436 556371044 /nfs/dbraw/zinc/37/10/44/556371044.db2.gz IBSMIXDKWMJVCU-OAQYLSRUSA-N 2 2 436.566 4.925 50 0 IJAALP CCn1nc(C)c(C[NH+](C)C[C@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878436 556371046 /nfs/dbraw/zinc/37/10/46/556371046.db2.gz IBSMIXDKWMJVCU-OAQYLSRUSA-N 2 2 436.566 4.925 50 0 IJAALP CCn1nc(C)c(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878436 556371049 /nfs/dbraw/zinc/37/10/49/556371049.db2.gz IBSMIXDKWMJVCU-OAQYLSRUSA-N 2 2 436.566 4.925 50 0 IJAALP Cc1ccccc1-c1ncc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054506 556732977 /nfs/dbraw/zinc/73/29/77/556732977.db2.gz WQJBSJKYORWZIT-HSZRJFAPSA-N 2 2 432.587 4.978 50 0 IJAALP Cc1ccccc1-c1ncc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054506 556732978 /nfs/dbraw/zinc/73/29/78/556732978.db2.gz WQJBSJKYORWZIT-HSZRJFAPSA-N 2 2 432.587 4.978 50 0 IJAALP Cc1ccccc1-c1ncc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054506 556732979 /nfs/dbraw/zinc/73/29/79/556732979.db2.gz WQJBSJKYORWZIT-HSZRJFAPSA-N 2 2 432.587 4.978 50 0 IJAALP Cc1ccccc1-c1ncc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054506 556732981 /nfs/dbraw/zinc/73/29/81/556732981.db2.gz WQJBSJKYORWZIT-HSZRJFAPSA-N 2 2 432.587 4.978 50 0 IJAALP CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000055198485 556737684 /nfs/dbraw/zinc/73/76/84/556737684.db2.gz SUQLMDOIGURUJW-PDAIQNRNSA-N 2 2 447.623 4.795 50 0 IJAALP CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCC[N@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000055198485 556737686 /nfs/dbraw/zinc/73/76/86/556737686.db2.gz SUQLMDOIGURUJW-PDAIQNRNSA-N 2 2 447.623 4.795 50 0 IJAALP Cc1[nH+]c2ccccc2n1CC1CC[NH+](CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000038535759 569463185 /nfs/dbraw/zinc/46/31/85/569463185.db2.gz JZDKTFAYRMOCNI-UHFFFAOYSA-N 2 2 446.473 4.594 50 0 IJAALP CCc1[nH]c(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c(C)[nH+]1 ZINC000045967927 569586906 /nfs/dbraw/zinc/58/69/06/569586906.db2.gz HYZUVBYESPFUEX-HXUWFJFHSA-N 2 2 432.568 4.807 50 0 IJAALP CCc1[nH]c(C[N@H+]2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c(C)[nH+]1 ZINC000045967927 569586907 /nfs/dbraw/zinc/58/69/07/569586907.db2.gz HYZUVBYESPFUEX-HXUWFJFHSA-N 2 2 432.568 4.807 50 0 IJAALP c1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075145 556498819 /nfs/dbraw/zinc/49/88/19/556498819.db2.gz CNSCZJZSQVQGGX-XMMPIXPASA-N 2 2 444.627 4.709 50 0 IJAALP c1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075145 556498821 /nfs/dbraw/zinc/49/88/21/556498821.db2.gz CNSCZJZSQVQGGX-XMMPIXPASA-N 2 2 444.627 4.709 50 0 IJAALP c1cc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075145 556498823 /nfs/dbraw/zinc/49/88/23/556498823.db2.gz CNSCZJZSQVQGGX-XMMPIXPASA-N 2 2 444.627 4.709 50 0 IJAALP c1cc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075145 556498825 /nfs/dbraw/zinc/49/88/25/556498825.db2.gz CNSCZJZSQVQGGX-XMMPIXPASA-N 2 2 444.627 4.709 50 0 IJAALP CN(C)c1nc(Cl)c(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000055243841 556738604 /nfs/dbraw/zinc/73/86/04/556738604.db2.gz UKPBBMGAKZTXFB-UHFFFAOYSA-N 2 2 448.080 4.914 50 0 IJAALP CN(C)c1nc(Cl)c(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000055243841 556738607 /nfs/dbraw/zinc/73/86/07/556738607.db2.gz UKPBBMGAKZTXFB-UHFFFAOYSA-N 2 2 448.080 4.914 50 0 IJAALP Cc1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2[C@@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434842 556788447 /nfs/dbraw/zinc/78/84/47/556788447.db2.gz ZMFJFVWMLQEKEL-ZJSXRUAMSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[N@H+]2CCC[C@@H]2[C@@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434842 556788448 /nfs/dbraw/zinc/78/84/48/556788448.db2.gz ZMFJFVWMLQEKEL-ZJSXRUAMSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@@H]2[C@@H]2CCC[N@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434842 556788450 /nfs/dbraw/zinc/78/84/50/556788450.db2.gz ZMFJFVWMLQEKEL-ZJSXRUAMSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@@H]2[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434842 556788451 /nfs/dbraw/zinc/78/84/51/556788451.db2.gz ZMFJFVWMLQEKEL-ZJSXRUAMSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1cc(C)cc(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000023908544 557125052 /nfs/dbraw/zinc/12/50/52/557125052.db2.gz KMKMNLDRYMLLCL-MHZLTWQESA-N 2 2 443.591 4.605 50 0 IJAALP Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC[NH+]2CCOCC2)cc1Cl ZINC000024102720 557137400 /nfs/dbraw/zinc/13/74/00/557137400.db2.gz CXYMYMIUTTUPCQ-UHFFFAOYSA-N 2 2 447.970 4.793 50 0 IJAALP N=C1N(CC[NH+]2CCCCC2)c2ccccc2[N@@H+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000000858801 557831638 /nfs/dbraw/zinc/83/16/38/557831638.db2.gz GXFUZNHIKQMEJC-UHFFFAOYSA-N 2 2 431.367 4.598 50 0 IJAALP N=C1N(CC[NH+]2CCCCC2)c2ccccc2[N@H+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000000858801 557831640 /nfs/dbraw/zinc/83/16/40/557831640.db2.gz GXFUZNHIKQMEJC-UHFFFAOYSA-N 2 2 431.367 4.598 50 0 IJAALP COc1cccc(NC(=O)[C@@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1 ZINC000024984877 557186203 /nfs/dbraw/zinc/18/62/03/557186203.db2.gz NAVMWSPOZJOVBZ-DFBJGRDBSA-N 2 2 426.520 4.912 50 0 IJAALP CC[N@@H+](Cc1cc(OC)c(OC)cc1OC)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012591115 521293681 /nfs/dbraw/zinc/29/36/81/521293681.db2.gz MCQFCJVKCCYRFG-OAQYLSRUSA-N 2 2 444.591 4.628 50 0 IJAALP CC[N@H+](Cc1cc(OC)c(OC)cc1OC)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012591115 521293686 /nfs/dbraw/zinc/29/36/86/521293686.db2.gz MCQFCJVKCCYRFG-OAQYLSRUSA-N 2 2 444.591 4.628 50 0 IJAALP CC[NH+](Cc1cc(OC)c(OC)cc1OC)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012591115 521293691 /nfs/dbraw/zinc/29/36/91/521293691.db2.gz MCQFCJVKCCYRFG-OAQYLSRUSA-N 2 2 444.591 4.628 50 0 IJAALP CC[NH+](Cc1cc(OC)c(OC)cc1OC)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012591115 521293694 /nfs/dbraw/zinc/29/36/94/521293694.db2.gz MCQFCJVKCCYRFG-OAQYLSRUSA-N 2 2 444.591 4.628 50 0 IJAALP Cc1ccc(-n2cc(C[NH+]3CCC([N@@H+]4CCC[C@H](O)C4)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000014976544 556468847 /nfs/dbraw/zinc/46/88/47/556468847.db2.gz FHZNOCAAHZAGNR-MHZLTWQESA-N 2 2 444.623 4.577 50 0 IJAALP Cc1ccc(-n2cc(C[NH+]3CCC([N@H+]4CCC[C@H](O)C4)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000014976544 556468850 /nfs/dbraw/zinc/46/88/50/556468850.db2.gz FHZNOCAAHZAGNR-MHZLTWQESA-N 2 2 444.623 4.577 50 0 IJAALP Cc1nc2sc3c(c2c(N[C@@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)n1)CCC3 ZINC000058159906 556764162 /nfs/dbraw/zinc/76/41/62/556764162.db2.gz NZJGSZOHIMYGHH-NRFANRHFSA-N 2 2 435.641 4.668 50 0 IJAALP Cc1nc2sc3c(c2c(N[C@@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)n1)CCC3 ZINC000058159906 556764164 /nfs/dbraw/zinc/76/41/64/556764164.db2.gz NZJGSZOHIMYGHH-NRFANRHFSA-N 2 2 435.641 4.668 50 0 IJAALP CC[NH+]1CCN(Cc2ccc(-c3cc4c(nc[nH+]c4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1 ZINC000022453679 521688108 /nfs/dbraw/zinc/68/81/08/521688108.db2.gz OONFNUWBHFSNBT-HXUWFJFHSA-N 2 2 440.595 4.936 50 0 investigational IJAALP CCN1CC[NH+](Cc2ccc(-c3cc4c(nc[nH+]c4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1 ZINC000022453679 521688111 /nfs/dbraw/zinc/68/81/11/521688111.db2.gz OONFNUWBHFSNBT-HXUWFJFHSA-N 2 2 440.595 4.936 50 0 investigational IJAALP c1cn(CC[C@@H]2CCCC[N@@H+]2Cc2nc(C(c3ccccc3)c3ccccc3)no2)c[nH+]1 ZINC000067491415 556843086 /nfs/dbraw/zinc/84/30/86/556843086.db2.gz QAWAZXVILFINJW-QHCPKHFHSA-N 2 2 427.552 4.891 50 0 IJAALP c1cn(CC[C@@H]2CCCC[N@H+]2Cc2nc(C(c3ccccc3)c3ccccc3)no2)c[nH+]1 ZINC000067491415 556843087 /nfs/dbraw/zinc/84/30/87/556843087.db2.gz QAWAZXVILFINJW-QHCPKHFHSA-N 2 2 427.552 4.891 50 0 IJAALP Cc1c[nH]c(CN(C)C(=O)c2ccc(OC3CC[NH+](CC(C)(C)C)CC3)c(Cl)c2)[nH+]1 ZINC000011818850 556360939 /nfs/dbraw/zinc/36/09/39/556360939.db2.gz NNFSPIKIICTYDA-UHFFFAOYSA-N 2 2 432.996 4.533 50 0 IJAALP COc1cccc(NC(=O)[C@@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000005965902 568739704 /nfs/dbraw/zinc/73/97/04/568739704.db2.gz VXFHAQGAKQHIDE-SANMLTNESA-N 2 2 429.564 4.629 50 0 IJAALP Cc1cc(N2CCC([N@H+](C)Cc3csc(-c4ccccc4Cl)n3)CC2)nc(C)[nH+]1 ZINC000072308285 556565919 /nfs/dbraw/zinc/56/59/19/556565919.db2.gz WSVKFCNPCWHLFT-UHFFFAOYSA-N 2 2 428.005 4.971 50 0 IJAALP Cc1cc(N2CCC([N@@H+](C)Cc3csc(-c4ccccc4Cl)n3)CC2)nc(C)[nH+]1 ZINC000072308285 556565921 /nfs/dbraw/zinc/56/59/21/556565921.db2.gz WSVKFCNPCWHLFT-UHFFFAOYSA-N 2 2 428.005 4.971 50 0 IJAALP Cc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2NCCC[NH+]1CCOCC1 ZINC000021797976 556815602 /nfs/dbraw/zinc/81/56/02/556815602.db2.gz NAEZRYZNJCCLFW-UHFFFAOYSA-N 2 2 427.552 4.530 50 0 IJAALP COc1cccc(NC(=O)[C@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1 ZINC000024984893 557186161 /nfs/dbraw/zinc/18/61/61/557186161.db2.gz NAVMWSPOZJOVBZ-KBMIEXCESA-N 2 2 426.520 4.912 50 0 IJAALP FC(F)(F)c1cccc(N2CC[NH+](C3CC[NH+](Cc4cc5ccccc5o4)CC3)CC2)n1 ZINC000252497574 569188008 /nfs/dbraw/zinc/18/80/08/569188008.db2.gz QKJOSWYTZHJPNG-UHFFFAOYSA-N 2 2 444.501 4.633 50 0 IJAALP CC(C)C[NH+]1CCC([NH2+][C@@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 ZINC000095982930 569377875 /nfs/dbraw/zinc/37/78/75/569377875.db2.gz XMFTYNOZDDAUHA-ATIYNZHBSA-N 2 2 443.632 4.600 50 0 IJAALP CC(C)C[NH+]1CCC([NH2+][C@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 ZINC000095982931 569377942 /nfs/dbraw/zinc/37/79/42/569377942.db2.gz XMFTYNOZDDAUHA-BKMJKUGQSA-N 2 2 443.632 4.600 50 0 IJAALP c1csc([C@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2cccnc2)[NH+]2CCCC2)c1 ZINC000022919752 556339787 /nfs/dbraw/zinc/33/97/87/556339787.db2.gz NWAZUGKELJPQMV-QHCPKHFHSA-N 2 2 429.593 4.923 50 0 IJAALP CCn1c2ccccc2nc1C[N@H+](CC)C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1 ZINC000019300719 556735114 /nfs/dbraw/zinc/73/51/14/556735114.db2.gz FXDABLPJVQIRHV-HSZRJFAPSA-N 2 2 434.628 4.841 50 0 IJAALP CCn1c2ccccc2nc1C[N@@H+](CC)C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1 ZINC000019300719 556735116 /nfs/dbraw/zinc/73/51/16/556735116.db2.gz FXDABLPJVQIRHV-HSZRJFAPSA-N 2 2 434.628 4.841 50 0 IJAALP CCn1c2ccccc2nc1C[NH+](CC)C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000019300719 556735120 /nfs/dbraw/zinc/73/51/20/556735120.db2.gz FXDABLPJVQIRHV-HSZRJFAPSA-N 2 2 434.628 4.841 50 0 IJAALP CCn1c2ccccc2nc1C[NH+](CC)C[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000019300719 556735124 /nfs/dbraw/zinc/73/51/24/556735124.db2.gz FXDABLPJVQIRHV-HSZRJFAPSA-N 2 2 434.628 4.841 50 0 IJAALP Cc1ccc(C)c(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000023908669 557125278 /nfs/dbraw/zinc/12/52/78/557125278.db2.gz FDTYEJBZWRNCFM-HHHXNRCGSA-N 2 2 443.591 4.605 50 0 IJAALP CSc1ncc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839038 556363826 /nfs/dbraw/zinc/36/38/26/556363826.db2.gz APQYUAMHOBWYDO-SFHVURJKSA-N 2 2 438.563 4.604 50 0 IJAALP CSc1ncc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839038 556363829 /nfs/dbraw/zinc/36/38/29/556363829.db2.gz APQYUAMHOBWYDO-SFHVURJKSA-N 2 2 438.563 4.604 50 0 IJAALP CSc1ncc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839038 556363831 /nfs/dbraw/zinc/36/38/31/556363831.db2.gz APQYUAMHOBWYDO-SFHVURJKSA-N 2 2 438.563 4.604 50 0 IJAALP CSc1ncc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011839038 556363835 /nfs/dbraw/zinc/36/38/35/556363835.db2.gz APQYUAMHOBWYDO-SFHVURJKSA-N 2 2 438.563 4.604 50 0 IJAALP C[N@@H+](Cc1nc2ccccc2[nH]1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149264 556990644 /nfs/dbraw/zinc/99/06/44/556990644.db2.gz BPJLCOUSJPZBDA-LJQANCHMSA-N 2 2 430.518 4.968 50 0 IJAALP C[N@H+](Cc1nc2ccccc2[nH]1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149264 556990648 /nfs/dbraw/zinc/99/06/48/556990648.db2.gz BPJLCOUSJPZBDA-LJQANCHMSA-N 2 2 430.518 4.968 50 0 IJAALP C[NH+](Cc1nc2ccccc2[nH]1)C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149264 556990652 /nfs/dbraw/zinc/99/06/52/556990652.db2.gz BPJLCOUSJPZBDA-LJQANCHMSA-N 2 2 430.518 4.968 50 0 IJAALP C[NH+](Cc1nc2ccccc2[nH]1)C[C@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000020149264 556990654 /nfs/dbraw/zinc/99/06/54/556990654.db2.gz BPJLCOUSJPZBDA-LJQANCHMSA-N 2 2 430.518 4.968 50 0 IJAALP Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000023908667 557125075 /nfs/dbraw/zinc/12/50/75/557125075.db2.gz FDTYEJBZWRNCFM-MHZLTWQESA-N 2 2 443.591 4.605 50 0 IJAALP C[NH+]1CCC([NH+]2CCC(C[N@H+](Cc3ccncc3)Cc3c(F)cccc3Cl)CC2)CC1 ZINC000091306616 557140988 /nfs/dbraw/zinc/14/09/88/557140988.db2.gz RQRHJIWJMYYZNV-UHFFFAOYSA-N 3 2 445.026 4.683 50 0 IJAALP C[NH+]1CCC([NH+]2CCC(C[N@@H+](Cc3ccncc3)Cc3c(F)cccc3Cl)CC2)CC1 ZINC000091306616 557140992 /nfs/dbraw/zinc/14/09/92/557140992.db2.gz RQRHJIWJMYYZNV-UHFFFAOYSA-N 3 2 445.026 4.683 50 0 IJAALP C[NH+]1CCC([NH+]2CCC(CN(Cc3ccncc3)Cc3c(F)cccc3Cl)CC2)CC1 ZINC000091306616 557140994 /nfs/dbraw/zinc/14/09/94/557140994.db2.gz RQRHJIWJMYYZNV-UHFFFAOYSA-N 2 2 445.026 4.683 50 0 IJAALP COc1ccc(Br)cc1-c1nc(C[N@@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)cs1 ZINC000095962948 569377225 /nfs/dbraw/zinc/37/72/25/569377225.db2.gz NOVFYLJEFTWWEQ-CYBMUJFWSA-N 2 2 433.375 4.684 50 0 IJAALP COc1ccc(Br)cc1-c1nc(C[N@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)cs1 ZINC000095962948 569377227 /nfs/dbraw/zinc/37/72/27/569377227.db2.gz NOVFYLJEFTWWEQ-CYBMUJFWSA-N 2 2 433.375 4.684 50 0 IJAALP O=C(C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009849379 569571297 /nfs/dbraw/zinc/57/12/97/569571297.db2.gz MJRSWWWSOPDOSK-UHFFFAOYSA-N 2 2 446.422 4.550 50 0 IJAALP CCOC(=O)[C@]1(CCCc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000012318498 521354154 /nfs/dbraw/zinc/35/41/54/521354154.db2.gz ZUQANIHSSNKGHM-MUUNZHRXSA-N 2 2 449.639 4.714 50 0 IJAALP CCOC(=O)[C@]1(CCCc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000012318498 521354162 /nfs/dbraw/zinc/35/41/62/521354162.db2.gz ZUQANIHSSNKGHM-MUUNZHRXSA-N 2 2 449.639 4.714 50 0 IJAALP COc1ccc(C)cc1NC(=O)[C@H]([NH2+]C1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000035278944 523839564 /nfs/dbraw/zinc/83/95/64/523839564.db2.gz CTZZGJNTPVEDDJ-HHHXNRCGSA-N 2 2 443.591 4.938 50 0 IJAALP COc1cccc(NC(=O)[C@@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1 ZINC000024984888 557186168 /nfs/dbraw/zinc/18/61/68/557186168.db2.gz NAVMWSPOZJOVBZ-CLOONOSVSA-N 2 2 426.520 4.912 50 0 IJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3CCCCCC3)cc12 ZINC000004969780 557420140 /nfs/dbraw/zinc/42/01/40/557420140.db2.gz XUXPMWJHDSACBU-UHFFFAOYSA-N 2 2 425.646 4.696 50 0 IJAALP FC(F)(F)c1ccc(N2CC[NH+](C3CC[NH+](Cc4cc5ccccc5o4)CC3)CC2)nc1 ZINC000244942686 569496499 /nfs/dbraw/zinc/49/64/99/569496499.db2.gz CVBSQZAZFGGVMF-UHFFFAOYSA-N 2 2 444.501 4.633 50 0 IJAALP COc1ccc(C)cc1NC(=O)[C@@H]([NH2+]C1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000035278945 523835845 /nfs/dbraw/zinc/83/58/45/523835845.db2.gz CTZZGJNTPVEDDJ-MHZLTWQESA-N 2 2 443.591 4.938 50 0 IJAALP OC1CC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cccc(Oc4ccccc4)c2)CCO3)CC1 ZINC000011815334 556658215 /nfs/dbraw/zinc/65/82/15/556658215.db2.gz QSKHXZWOVHGSSL-UHFFFAOYSA-N 2 2 444.575 4.830 50 0 IJAALP CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H]([NH2+]C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000019228810 556717791 /nfs/dbraw/zinc/71/77/91/556717791.db2.gz NKCUSVUEPYJYJN-XMMPIXPASA-N 2 2 433.575 4.674 50 0 IJAALP Cc1ccccc1-c1ncc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054504 556732971 /nfs/dbraw/zinc/73/29/71/556732971.db2.gz WQJBSJKYORWZIT-QHCPKHFHSA-N 2 2 432.587 4.978 50 0 IJAALP Cc1ccccc1-c1ncc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054504 556732972 /nfs/dbraw/zinc/73/29/72/556732972.db2.gz WQJBSJKYORWZIT-QHCPKHFHSA-N 2 2 432.587 4.978 50 0 IJAALP Cc1ccccc1-c1ncc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054504 556732973 /nfs/dbraw/zinc/73/29/73/556732973.db2.gz WQJBSJKYORWZIT-QHCPKHFHSA-N 2 2 432.587 4.978 50 0 IJAALP Cc1ccccc1-c1ncc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3ccc(F)cc3)C2)cn1 ZINC000055054504 556732974 /nfs/dbraw/zinc/73/29/74/556732974.db2.gz WQJBSJKYORWZIT-QHCPKHFHSA-N 2 2 432.587 4.978 50 0 IJAALP CC(C)c1nc(C[NH2+]Cc2ccccc2OC[C@@H](O)C[N@H+](C)C2CCCCC2)cs1 ZINC000012710304 519863534 /nfs/dbraw/zinc/86/35/34/519863534.db2.gz PDWDBDJXESJOFX-QFIPXVFZSA-N 2 2 431.646 4.561 50 0 IJAALP CC(C)c1nc(C[NH2+]Cc2ccccc2OC[C@@H](O)C[N@@H+](C)C2CCCCC2)cs1 ZINC000012710304 519863535 /nfs/dbraw/zinc/86/35/35/519863535.db2.gz PDWDBDJXESJOFX-QFIPXVFZSA-N 2 2 431.646 4.561 50 0 IJAALP CCCCc1[nH]c(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c[nH+]1 ZINC000020776204 521294988 /nfs/dbraw/zinc/29/49/88/521294988.db2.gz YPWYYDVXMRMLFK-QFIPXVFZSA-N 2 2 449.565 4.558 50 0 IJAALP CCCCc1[nH]cc(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH+]1 ZINC000020776204 521294998 /nfs/dbraw/zinc/29/49/98/521294998.db2.gz YPWYYDVXMRMLFK-QFIPXVFZSA-N 2 2 449.565 4.558 50 0 IJAALP CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000011821024 556362318 /nfs/dbraw/zinc/36/23/18/556362318.db2.gz GTQPSQQYDXYJFH-ISBBRVAOSA-N 2 2 447.623 4.795 50 0 IJAALP CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000011821024 556362321 /nfs/dbraw/zinc/36/23/21/556362321.db2.gz GTQPSQQYDXYJFH-ISBBRVAOSA-N 2 2 447.623 4.795 50 0 IJAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1ccccc1C ZINC000034836767 556583591 /nfs/dbraw/zinc/58/35/91/556583591.db2.gz UVBZUQYPWSXJNT-UHFFFAOYSA-N 2 2 445.655 4.825 50 0 IJAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1ccccc1C ZINC000034836767 556583596 /nfs/dbraw/zinc/58/35/96/556583596.db2.gz UVBZUQYPWSXJNT-UHFFFAOYSA-N 2 2 445.655 4.825 50 0 IJAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(Cl)s2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011841134 556660196 /nfs/dbraw/zinc/66/01/96/556660196.db2.gz UVNFKLXETLQJHB-NRFANRHFSA-N 2 2 446.060 4.738 50 0 IJAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc(Cl)s2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011841134 556660202 /nfs/dbraw/zinc/66/02/02/556660202.db2.gz UVNFKLXETLQJHB-NRFANRHFSA-N 2 2 446.060 4.738 50 0 IJAALP CSc1ccc(C[N@@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1 ZINC000020119726 556987470 /nfs/dbraw/zinc/98/74/70/556987470.db2.gz PZEMONXYVSIBEW-UHFFFAOYSA-N 3 2 438.685 4.612 50 0 IJAALP CSc1ccc(C[N@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1 ZINC000020119726 556987473 /nfs/dbraw/zinc/98/74/73/556987473.db2.gz PZEMONXYVSIBEW-UHFFFAOYSA-N 3 2 438.685 4.612 50 0 IJAALP FC(F)(F)c1ccnc(N2CC[NH+](C3CC[NH+](Cc4cc5ccccc5o4)CC3)CC2)c1 ZINC000245053601 569497094 /nfs/dbraw/zinc/49/70/94/569497094.db2.gz PCHPSANZHZHVQP-UHFFFAOYSA-N 2 2 444.501 4.633 50 0 IJAALP CCOC(=O)[C@@]1(CCCc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000012318497 521178374 /nfs/dbraw/zinc/17/83/74/521178374.db2.gz ZUQANIHSSNKGHM-NDEPHWFRSA-N 2 2 449.639 4.714 50 0 IJAALP CCOC(=O)[C@@]1(CCCc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000012318497 521178386 /nfs/dbraw/zinc/17/83/86/521178386.db2.gz ZUQANIHSSNKGHM-NDEPHWFRSA-N 2 2 449.639 4.714 50 0 IJAALP COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]C2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012448118 523352711 /nfs/dbraw/zinc/35/27/11/523352711.db2.gz GMPMOEJJBUOFJK-RUZDIDTESA-N 2 2 445.611 4.544 50 0 IJAALP C[NH+]1CCC([NH+]2CCC(C[N@H+](Cc3ccncc3)Cc3cccc(Cl)c3)CC2)CC1 ZINC000012434992 523766728 /nfs/dbraw/zinc/76/67/28/523766728.db2.gz SKLFEAPWGXQLFM-UHFFFAOYSA-N 3 2 427.036 4.543 50 0 IJAALP C[NH+]1CCC([NH+]2CCC(C[N@@H+](Cc3ccncc3)Cc3cccc(Cl)c3)CC2)CC1 ZINC000012434992 523766734 /nfs/dbraw/zinc/76/67/34/523766734.db2.gz SKLFEAPWGXQLFM-UHFFFAOYSA-N 3 2 427.036 4.543 50 0 IJAALP COc1ccc(-c2ncc(C[N@H+](C)C[C@H]3CCC[NH+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661824 556343511 /nfs/dbraw/zinc/34/35/11/556343511.db2.gz POUFIBXGLVZLBS-JOCHJYFZSA-N 2 2 448.586 4.678 50 0 IJAALP COc1ccc(-c2ncc(C[N@@H+](C)C[C@H]3CCC[NH+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661824 556343513 /nfs/dbraw/zinc/34/35/13/556343513.db2.gz POUFIBXGLVZLBS-JOCHJYFZSA-N 2 2 448.586 4.678 50 0 IJAALP COc1ccc(-c2ncc(C[NH+](C)C[C@H]3CCC[N@H+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661824 556343515 /nfs/dbraw/zinc/34/35/15/556343515.db2.gz POUFIBXGLVZLBS-JOCHJYFZSA-N 2 2 448.586 4.678 50 0 IJAALP COc1ccc(-c2ncc(C[NH+](C)C[C@H]3CCC[N@@H+](CCc4ccc(F)cc4)C3)cn2)cc1 ZINC000011661824 556343519 /nfs/dbraw/zinc/34/35/19/556343519.db2.gz POUFIBXGLVZLBS-JOCHJYFZSA-N 2 2 448.586 4.678 50 0 IJAALP c1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075144 556498899 /nfs/dbraw/zinc/49/88/99/556498899.db2.gz CNSCZJZSQVQGGX-DEOSSOPVSA-N 2 2 444.627 4.709 50 0 IJAALP c1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075144 556498901 /nfs/dbraw/zinc/49/89/01/556498901.db2.gz CNSCZJZSQVQGGX-DEOSSOPVSA-N 2 2 444.627 4.709 50 0 IJAALP c1cc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075144 556498903 /nfs/dbraw/zinc/49/89/03/556498903.db2.gz CNSCZJZSQVQGGX-DEOSSOPVSA-N 2 2 444.627 4.709 50 0 IJAALP c1cc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ncccn2)c1 ZINC000015075144 556498904 /nfs/dbraw/zinc/49/89/04/556498904.db2.gz CNSCZJZSQVQGGX-DEOSSOPVSA-N 2 2 444.627 4.709 50 0 IJAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccco1)C(C)C ZINC000034836796 556583555 /nfs/dbraw/zinc/58/35/55/556583555.db2.gz PGWPFPQEBAIALC-UHFFFAOYSA-N 2 2 435.616 4.580 50 0 IJAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccco1)C(C)C ZINC000034836796 556583556 /nfs/dbraw/zinc/58/35/56/556583556.db2.gz PGWPFPQEBAIALC-UHFFFAOYSA-N 2 2 435.616 4.580 50 0 IJAALP Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2[C@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954429 556649687 /nfs/dbraw/zinc/64/96/87/556649687.db2.gz ZMFJFVWMLQEKEL-URXFXBBRSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[N@H+]2CCC[C@H]2[C@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954429 556649689 /nfs/dbraw/zinc/64/96/89/556649689.db2.gz ZMFJFVWMLQEKEL-URXFXBBRSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2[C@H]2CCC[N@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954429 556649691 /nfs/dbraw/zinc/64/96/91/556649691.db2.gz ZMFJFVWMLQEKEL-URXFXBBRSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2[C@H]2CCC[N@@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000247954429 556649694 /nfs/dbraw/zinc/64/96/94/556649694.db2.gz ZMFJFVWMLQEKEL-URXFXBBRSA-N 2 2 426.004 4.964 50 0 IJAALP CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H]([NH2+]C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000019218433 556713409 /nfs/dbraw/zinc/71/34/09/556713409.db2.gz RPAFOBCIEZOKOW-DEOSSOPVSA-N 2 2 433.575 4.674 50 0 IJAALP Cc1nc2sc3c(c2c(N[C@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)n1)CCC3 ZINC000058159907 556764116 /nfs/dbraw/zinc/76/41/16/556764116.db2.gz NZJGSZOHIMYGHH-OAQYLSRUSA-N 2 2 435.641 4.668 50 0 IJAALP Cc1nc2sc3c(c2c(N[C@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)n1)CCC3 ZINC000058159907 556764119 /nfs/dbraw/zinc/76/41/19/556764119.db2.gz NZJGSZOHIMYGHH-OAQYLSRUSA-N 2 2 435.641 4.668 50 0 IJAALP Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)c1 ZINC000020326001 557008128 /nfs/dbraw/zinc/00/81/28/557008128.db2.gz JWRKRXAHDSZNLS-UHFFFAOYSA-N 2 2 427.552 4.530 50 0 IJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc12 ZINC000020183123 569355462 /nfs/dbraw/zinc/35/54/62/569355462.db2.gz JWKFQGMUADTQAS-OALUTQOASA-N 2 2 439.673 4.798 50 0 IJAALP COc1ccc(C(=O)c2c[nH+]c3ccccc3c2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000021158483 523782144 /nfs/dbraw/zinc/78/21/44/523782144.db2.gz KMURHFTZULYSSJ-UHFFFAOYSA-N 2 2 437.543 4.797 50 0 IJAALP Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000012306232 526729014 /nfs/dbraw/zinc/72/90/14/526729014.db2.gz UHVNZKDWXXSJST-INIZCTEOSA-N 2 2 428.920 4.673 50 0 IJAALP Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000012306232 526729021 /nfs/dbraw/zinc/72/90/21/526729021.db2.gz UHVNZKDWXXSJST-INIZCTEOSA-N 2 2 428.920 4.673 50 0 IJAALP Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2[C@@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434844 556788430 /nfs/dbraw/zinc/78/84/30/556788430.db2.gz ZMFJFVWMLQEKEL-QPPBQGQZSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[N@H+]2CCC[C@H]2[C@@H]2CCC[NH+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434844 556788431 /nfs/dbraw/zinc/78/84/31/556788431.db2.gz ZMFJFVWMLQEKEL-QPPBQGQZSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2[C@@H]2CCC[N@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434844 556788432 /nfs/dbraw/zinc/78/84/32/556788432.db2.gz ZMFJFVWMLQEKEL-QPPBQGQZSA-N 2 2 426.004 4.964 50 0 IJAALP Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)c(Cl)c1 ZINC000058434844 556788433 /nfs/dbraw/zinc/78/84/33/556788433.db2.gz ZMFJFVWMLQEKEL-QPPBQGQZSA-N 2 2 426.004 4.964 50 0 IJAALP c1cn(CC[C@H]2CCCC[N@@H+]2Cc2nc(C(c3ccccc3)c3ccccc3)no2)c[nH+]1 ZINC000067491413 556843051 /nfs/dbraw/zinc/84/30/51/556843051.db2.gz QAWAZXVILFINJW-HSZRJFAPSA-N 2 2 427.552 4.891 50 0 IJAALP c1cn(CC[C@H]2CCCC[N@H+]2Cc2nc(C(c3ccccc3)c3ccccc3)no2)c[nH+]1 ZINC000067491413 556843054 /nfs/dbraw/zinc/84/30/54/556843054.db2.gz QAWAZXVILFINJW-HSZRJFAPSA-N 2 2 427.552 4.891 50 0 IJAALP Cc1cc(C)cc(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000023908546 557125321 /nfs/dbraw/zinc/12/53/21/557125321.db2.gz KMKMNLDRYMLLCL-HHHXNRCGSA-N 2 2 443.591 4.605 50 0 IJAALP Cc1cc(N2CC[NH+](Cc3c(-c4ccccc4)nc4sccn34)CC2)nc(C(C)C)[nH+]1 ZINC000009549164 132321345 /nfs/dbraw/zinc/32/13/45/132321345.db2.gz XCPDSKBEMNCBRD-UHFFFAOYSA-N 2 2 432.597 4.607 50 0 IJAALP CC[N@@H+](Cc1cc(OC)c(OC)cc1OC)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012591109 521292963 /nfs/dbraw/zinc/29/29/63/521292963.db2.gz MCQFCJVKCCYRFG-NRFANRHFSA-N 2 2 444.591 4.628 50 0 IJAALP CC[N@H+](Cc1cc(OC)c(OC)cc1OC)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012591109 521292973 /nfs/dbraw/zinc/29/29/73/521292973.db2.gz MCQFCJVKCCYRFG-NRFANRHFSA-N 2 2 444.591 4.628 50 0 IJAALP CC[NH+](Cc1cc(OC)c(OC)cc1OC)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012591109 521292981 /nfs/dbraw/zinc/29/29/81/521292981.db2.gz MCQFCJVKCCYRFG-NRFANRHFSA-N 2 2 444.591 4.628 50 0 IJAALP CC[NH+](Cc1cc(OC)c(OC)cc1OC)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012591109 521292984 /nfs/dbraw/zinc/29/29/84/521292984.db2.gz MCQFCJVKCCYRFG-NRFANRHFSA-N 2 2 444.591 4.628 50 0 IJAALP CCc1[nH]c(C[NH+]2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)c(C)[nH+]1 ZINC000012300313 522200937 /nfs/dbraw/zinc/20/09/37/522200937.db2.gz KMQRJKQXEHKRGF-UHFFFAOYSA-N 2 2 432.568 4.807 50 0 IJAALP Clc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2NCCC[NH+]1CCOCC1 ZINC000021798076 526985142 /nfs/dbraw/zinc/98/51/42/526985142.db2.gz VUGUONZVJWPPHR-UHFFFAOYSA-N 2 2 447.970 4.875 50 0 IJAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1ccccc1F ZINC000034836722 555914240 /nfs/dbraw/zinc/91/42/40/555914240.db2.gz YMMWYMKBWSMQDO-UHFFFAOYSA-N 2 2 449.618 4.656 50 0 IJAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1ccccc1F ZINC000034836722 555914244 /nfs/dbraw/zinc/91/42/44/555914244.db2.gz YMMWYMKBWSMQDO-UHFFFAOYSA-N 2 2 449.618 4.656 50 0 IJAALP c1csc([C@@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2cccnc2)[NH+]2CCCC2)c1 ZINC000022919757 556339875 /nfs/dbraw/zinc/33/98/75/556339875.db2.gz NWAZUGKELJPQMV-HSZRJFAPSA-N 2 2 429.593 4.923 50 0 IJAALP COc1cccc(NC(=O)[C@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1 ZINC000024984883 557186146 /nfs/dbraw/zinc/18/61/46/557186146.db2.gz NAVMWSPOZJOVBZ-UQBPGWFLSA-N 2 2 426.520 4.912 50 0 IJAALP Cc1ccc(C[NH+]2CCC([NH+]3CCC(Oc4ccc(C(F)(F)F)cn4)CC3)CC2)s1 ZINC000252495068 569187989 /nfs/dbraw/zinc/18/79/89/569187989.db2.gz OMBNRXFUVPLURB-UHFFFAOYSA-N 2 2 439.547 4.978 50 0 IJAALP COc1ccc(Br)cc1-c1nc(C[N@@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)cs1 ZINC000095962947 569377066 /nfs/dbraw/zinc/37/70/66/569377066.db2.gz NOVFYLJEFTWWEQ-ZDUSSCGKSA-N 2 2 433.375 4.684 50 0 IJAALP COc1ccc(Br)cc1-c1nc(C[N@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)cs1 ZINC000095962947 569377067 /nfs/dbraw/zinc/37/70/67/569377067.db2.gz NOVFYLJEFTWWEQ-ZDUSSCGKSA-N 2 2 433.375 4.684 50 0 IJAALP COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3[NH2+]C2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012448117 523352928 /nfs/dbraw/zinc/35/29/28/523352928.db2.gz GMPMOEJJBUOFJK-VWLOTQADSA-N 2 2 445.611 4.544 50 0 IJAALP CCn1nc(C)c(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878435 556370924 /nfs/dbraw/zinc/37/09/24/556370924.db2.gz IBSMIXDKWMJVCU-NRFANRHFSA-N 2 2 436.566 4.925 50 0 IJAALP CCn1nc(C)c(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878435 556370925 /nfs/dbraw/zinc/37/09/25/556370925.db2.gz IBSMIXDKWMJVCU-NRFANRHFSA-N 2 2 436.566 4.925 50 0 IJAALP CCn1nc(C)c(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878435 556370928 /nfs/dbraw/zinc/37/09/28/556370928.db2.gz IBSMIXDKWMJVCU-NRFANRHFSA-N 2 2 436.566 4.925 50 0 IJAALP CCn1nc(C)c(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)c1C ZINC000011878435 556370929 /nfs/dbraw/zinc/37/09/29/556370929.db2.gz IBSMIXDKWMJVCU-NRFANRHFSA-N 2 2 436.566 4.925 50 0 IJAALP CC1CCN(C(=O)CC[C@H]2C[N@H+](Cc3cccc(Cl)c3)CC[C@H]2[NH+]2CCCC2)CC1 ZINC000014958070 556463137 /nfs/dbraw/zinc/46/31/37/556463137.db2.gz KXHBEWVDEGOFSG-LADGPHEKSA-N 2 2 432.052 4.665 50 0 IJAALP CC1CCN(C(=O)CC[C@H]2C[N@@H+](Cc3cccc(Cl)c3)CC[C@H]2[NH+]2CCCC2)CC1 ZINC000014958070 556463141 /nfs/dbraw/zinc/46/31/41/556463141.db2.gz KXHBEWVDEGOFSG-LADGPHEKSA-N 2 2 432.052 4.665 50 0 IJAALP COc1cccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCN(c3cccc(C)[nH+]3)CC2)c1 ZINC000015066224 556492724 /nfs/dbraw/zinc/49/27/24/556492724.db2.gz NYGRWROVZWPNTP-UHFFFAOYSA-N 2 2 439.563 4.574 50 0 IJAALP CC[N@@H+]1CCC[C@H]1C[NH2+]C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000032519392 556540463 /nfs/dbraw/zinc/54/04/63/556540463.db2.gz QNWYQHPLYUJFOX-DEOSSOPVSA-N 2 2 441.019 4.635 50 0 IJAALP CC[N@H+]1CCC[C@H]1C[NH2+]C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000032519392 556540467 /nfs/dbraw/zinc/54/04/67/556540467.db2.gz QNWYQHPLYUJFOX-DEOSSOPVSA-N 2 2 441.019 4.635 50 0 IJAALP Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)cc1 ZINC000024102724 557137525 /nfs/dbraw/zinc/13/75/25/557137525.db2.gz HFGAMTLGYCWQHG-UHFFFAOYSA-N 2 2 427.552 4.530 50 0 IJAALP Cc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000033298605 557330670 /nfs/dbraw/zinc/33/06/70/557330670.db2.gz GAWPTVVQDLCVPQ-FQEVSTJZSA-N 2 2 436.625 4.628 50 0 IJAALP Cc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCC[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000033298605 557330673 /nfs/dbraw/zinc/33/06/73/557330673.db2.gz GAWPTVVQDLCVPQ-FQEVSTJZSA-N 2 2 436.625 4.628 50 0 IJAALP CCC[NH+](CCC)CCCNC(=S)Nc1ccc2[nH+]c(N3CCCC3)cc(C)c2c1 ZINC000004969782 557420120 /nfs/dbraw/zinc/42/01/20/557420120.db2.gz PGHFHRJTWZVBTN-UHFFFAOYSA-N 2 2 427.662 4.942 50 0 IJAALP CC(C)c1nc(C[NH2+]Cc2ccccc2OC[C@H](O)C[N@H+](C)C2CCCCC2)cs1 ZINC000012710310 519863561 /nfs/dbraw/zinc/86/35/61/519863561.db2.gz PDWDBDJXESJOFX-JOCHJYFZSA-N 2 2 431.646 4.561 50 0 IJAALP CC(C)c1nc(C[NH2+]Cc2ccccc2OC[C@H](O)C[N@@H+](C)C2CCCCC2)cs1 ZINC000012710310 519863562 /nfs/dbraw/zinc/86/35/62/519863562.db2.gz PDWDBDJXESJOFX-JOCHJYFZSA-N 2 2 431.646 4.561 50 0 IJAALP CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H]([NH2+]C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000019218428 556713461 /nfs/dbraw/zinc/71/34/61/556713461.db2.gz RPAFOBCIEZOKOW-XMMPIXPASA-N 2 2 433.575 4.674 50 0 IJAALP Clc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)c1 ZINC000023153887 557028826 /nfs/dbraw/zinc/02/88/26/557028826.db2.gz QMCARBMZCDOMKM-UHFFFAOYSA-N 2 2 447.970 4.875 50 0 IJAALP C[N@H+](Cc1ccccc1NC(=O)N1CC[NH+](Cc2cccs2)CC1)C1CCCCC1 ZINC000040103369 569488051 /nfs/dbraw/zinc/48/80/51/569488051.db2.gz SVNQGUKKUKXZRZ-UHFFFAOYSA-N 2 2 426.630 4.862 50 0 IJAALP C[N@@H+](Cc1ccccc1NC(=O)N1CC[NH+](Cc2cccs2)CC1)C1CCCCC1 ZINC000040103369 569488052 /nfs/dbraw/zinc/48/80/52/569488052.db2.gz SVNQGUKKUKXZRZ-UHFFFAOYSA-N 2 2 426.630 4.862 50 0 IJAALP CC[N@@H+]1CCc2c(sc3nc(CC(C)C)nc(N4CC[NH+](Cc5ccccc5)CC4)c23)C1 ZINC000035892913 521724704 /nfs/dbraw/zinc/72/47/04/521724704.db2.gz HPYHBZFTWRPBGJ-UHFFFAOYSA-N 2 2 449.668 4.590 50 0 IJAALP CC[N@H+]1CCc2c(sc3nc(CC(C)C)nc(N4CC[NH+](Cc5ccccc5)CC4)c23)C1 ZINC000035892913 521724706 /nfs/dbraw/zinc/72/47/06/521724706.db2.gz HPYHBZFTWRPBGJ-UHFFFAOYSA-N 2 2 449.668 4.590 50 0 IJAALP CCn1c2ccccc2nc1C[N@H+](CC)C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1 ZINC000019300718 556734995 /nfs/dbraw/zinc/73/49/95/556734995.db2.gz FXDABLPJVQIRHV-QHCPKHFHSA-N 2 2 434.628 4.841 50 0 IJAALP CCn1c2ccccc2nc1C[N@@H+](CC)C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1 ZINC000019300718 556734996 /nfs/dbraw/zinc/73/49/96/556734996.db2.gz FXDABLPJVQIRHV-QHCPKHFHSA-N 2 2 434.628 4.841 50 0 IJAALP CCn1c2ccccc2nc1C[NH+](CC)C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000019300718 556735000 /nfs/dbraw/zinc/73/50/00/556735000.db2.gz FXDABLPJVQIRHV-QHCPKHFHSA-N 2 2 434.628 4.841 50 0 IJAALP CCn1c2ccccc2nc1C[NH+](CC)C[C@@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000019300718 556735004 /nfs/dbraw/zinc/73/50/04/556735004.db2.gz FXDABLPJVQIRHV-QHCPKHFHSA-N 2 2 434.628 4.841 50 0 IJAALP COc1cccc(NC(=O)[C@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000005965898 568739649 /nfs/dbraw/zinc/73/96/49/568739649.db2.gz VXFHAQGAKQHIDE-AREMUKBSSA-N 2 2 429.564 4.629 50 0 IJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc12 ZINC000020183116 569355520 /nfs/dbraw/zinc/35/55/20/569355520.db2.gz JWKFQGMUADTQAS-RTBURBONSA-N 2 2 439.673 4.798 50 0 IJAALP