smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[N@H+](C)CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)o1 ZINC000008724494 132291975 /nfs/dbraw/zinc/29/19/75/132291975.db2.gz GNVUMVXJQGLTOG-UHFFFAOYSA-N 2 2 432.568 3.981 50 0 IHAALP Cc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)o1 ZINC000008724494 132291977 /nfs/dbraw/zinc/29/19/77/132291977.db2.gz GNVUMVXJQGLTOG-UHFFFAOYSA-N 2 2 432.568 3.981 50 0 IHAALP COc1ccc(-n2cc(C[NH2+]CC[N@@H+]3CCC[C@H](O)C3)c(-c3ccccc3Cl)n2)cc1 ZINC000020534321 523329811 /nfs/dbraw/zinc/32/98/11/523329811.db2.gz SYWSXJJABHATIE-FQEVSTJZSA-N 2 2 440.975 3.748 50 0 IHAALP COc1ccc(-n2cc(C[NH2+]CC[N@H+]3CCC[C@H](O)C3)c(-c3ccccc3Cl)n2)cc1 ZINC000020534321 523329819 /nfs/dbraw/zinc/32/98/19/523329819.db2.gz SYWSXJJABHATIE-FQEVSTJZSA-N 2 2 440.975 3.748 50 0 IHAALP CCn1ccnc1C[N@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000012314693 523524523 /nfs/dbraw/zinc/52/45/23/523524523.db2.gz KPDHUBJPGWVDAG-QFIPXVFZSA-N 2 2 444.620 3.549 50 0 IHAALP CCn1ccnc1C[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000012314693 523524536 /nfs/dbraw/zinc/52/45/36/523524536.db2.gz KPDHUBJPGWVDAG-QFIPXVFZSA-N 2 2 444.620 3.549 50 0 IHAALP CCn1cc[nH+]c1CN(C)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000012314693 523524542 /nfs/dbraw/zinc/52/45/42/523524542.db2.gz KPDHUBJPGWVDAG-QFIPXVFZSA-N 2 2 444.620 3.549 50 0 IHAALP CCc1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 ZINC000015856097 556557668 /nfs/dbraw/zinc/55/76/68/556557668.db2.gz KRVGNGVREXBOLU-UHFFFAOYSA-N 2 2 449.595 3.534 50 0 IHAALP C[N@H+](C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440049 556788631 /nfs/dbraw/zinc/78/86/31/556788631.db2.gz SSZWURJPJXWKJU-QFIPXVFZSA-N 2 2 444.417 3.875 50 0 IHAALP C[N@@H+](C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440049 556788633 /nfs/dbraw/zinc/78/86/33/556788633.db2.gz SSZWURJPJXWKJU-QFIPXVFZSA-N 2 2 444.417 3.875 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000222018672 568885002 /nfs/dbraw/zinc/88/50/02/568885002.db2.gz ZDXUAGUOJWLTHN-LEWJYISDSA-N 2 2 430.593 3.649 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000222018672 568885004 /nfs/dbraw/zinc/88/50/04/568885004.db2.gz ZDXUAGUOJWLTHN-LEWJYISDSA-N 2 2 430.593 3.649 50 0 IHAALP CC(C)c1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCC[NH+](C)C)cc2)[nH+]1 ZINC000006695491 568952481 /nfs/dbraw/zinc/95/24/81/568952481.db2.gz OYWLJGVNRGVCMW-UHFFFAOYSA-N 2 2 427.618 3.784 50 0 IHAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)nc[nH+]1 ZINC000065244839 569121524 /nfs/dbraw/zinc/12/15/24/569121524.db2.gz NTOSCBQINRKSPI-NRFANRHFSA-N 2 2 442.652 3.772 50 0 IHAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)[nH+]cn1 ZINC000065244839 569121526 /nfs/dbraw/zinc/12/15/26/569121526.db2.gz NTOSCBQINRKSPI-NRFANRHFSA-N 2 2 442.652 3.772 50 0 IHAALP CC(C)[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2cccs2)CC1)c1ccc2c(c1)OCCCO2 ZINC000008747856 569473175 /nfs/dbraw/zinc/47/31/75/569473175.db2.gz FERHEOMQNHOSMA-XMMPIXPASA-N 2 2 443.613 3.541 50 0 IHAALP CC(C)c1[nH+]ccn1Cc1cccc(NC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)c1 ZINC000040145428 569492098 /nfs/dbraw/zinc/49/20/98/569492098.db2.gz ZGVCZYHDALDWGY-UHFFFAOYSA-N 2 2 434.544 3.608 50 0 IHAALP O=C(NCc1ccccn1)C1CC[NH+](C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1 ZINC000012435154 526761201 /nfs/dbraw/zinc/76/12/01/526761201.db2.gz HIKDXLJCVXNTAX-UHFFFAOYSA-N 2 2 426.992 3.728 50 0 IHAALP Cc1nn(C)c(Cl)c1C[N@@H+](Cc1ccncc1)CC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000012448346 527665659 /nfs/dbraw/zinc/66/56/59/527665659.db2.gz ZASBXFDEKKEZKD-UHFFFAOYSA-N 3 2 445.055 3.585 50 0 IHAALP Cc1nn(C)c(Cl)c1C[N@H+](Cc1ccncc1)CC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000012448346 527665663 /nfs/dbraw/zinc/66/56/63/527665663.db2.gz ZASBXFDEKKEZKD-UHFFFAOYSA-N 3 2 445.055 3.585 50 0 IHAALP Cc1nn(C)c(Cl)c1CN(Cc1ccncc1)CC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000012448346 527665667 /nfs/dbraw/zinc/66/56/67/527665667.db2.gz ZASBXFDEKKEZKD-UHFFFAOYSA-N 2 2 445.055 3.585 50 0 IHAALP CC[NH+](CC)CCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009597993 535528782 /nfs/dbraw/zinc/52/87/82/535528782.db2.gz RJQDSLTXZQTECN-UHFFFAOYSA-N 2 2 439.604 3.710 50 0 IHAALP O=C([C@@H]1CC12CC[NH+](Cc1ccc(F)cc1F)CC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014886675 556455511 /nfs/dbraw/zinc/45/55/11/556455511.db2.gz GKBRUOHAKDBCRW-QHCPKHFHSA-N 2 2 439.550 3.911 50 0 IHAALP O=S(=O)(CC[NH+]1CCC(c2[nH]cc(-c3ccc(F)c(F)c3)[nH+]2)CC1)Oc1ccccc1 ZINC000072308280 556565872 /nfs/dbraw/zinc/56/58/72/556565872.db2.gz LECWZIXZQZDYBF-UHFFFAOYSA-N 2 2 447.507 3.943 50 0 IHAALP C[C@H](NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000024572642 557151592 /nfs/dbraw/zinc/15/15/92/557151592.db2.gz QWEPIRRBZOQCGP-WXVAWEFUSA-N 2 2 435.612 3.519 50 0 IHAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373665 557280790 /nfs/dbraw/zinc/28/07/90/557280790.db2.gz XNFOGJBUODMBFK-QFIPXVFZSA-N 2 2 445.563 3.657 50 0 IHAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373665 557280791 /nfs/dbraw/zinc/28/07/91/557280791.db2.gz XNFOGJBUODMBFK-QFIPXVFZSA-N 2 2 445.563 3.657 50 0 IHAALP CC[N@H+](CCCNC(=O)[C@H]1C[C@H]2CCC[NH+]2[C@]12c1ccccc1NC2=O)c1cccc(C)c1 ZINC000096286770 557773817 /nfs/dbraw/zinc/77/38/17/557773817.db2.gz HNYUNESLAGSTSW-WHCXKFMVSA-N 2 2 446.595 3.660 50 0 IHAALP CC[N@@H+](CCCNC(=O)[C@H]1C[C@H]2CCC[NH+]2[C@]12c1ccccc1NC2=O)c1cccc(C)c1 ZINC000096286770 557773819 /nfs/dbraw/zinc/77/38/19/557773819.db2.gz HNYUNESLAGSTSW-WHCXKFMVSA-N 2 2 446.595 3.660 50 0 IHAALP CC[NH+](CCCNC(=O)[C@H]1C[C@H]2CCC[N@@H+]2[C@]12c1ccccc1NC2=O)c1cccc(C)c1 ZINC000096286770 557773821 /nfs/dbraw/zinc/77/38/21/557773821.db2.gz HNYUNESLAGSTSW-WHCXKFMVSA-N 2 2 446.595 3.660 50 0 IHAALP CC[NH+](CCCNC(=O)[C@H]1C[C@H]2CCC[N@H+]2[C@]12c1ccccc1NC2=O)c1cccc(C)c1 ZINC000096286770 557773823 /nfs/dbraw/zinc/77/38/23/557773823.db2.gz HNYUNESLAGSTSW-WHCXKFMVSA-N 2 2 446.595 3.660 50 0 IHAALP Cc1oc2c(c1C(=O)N1CCN(c3cccc[nH+]3)CC1)C[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000065289676 569130605 /nfs/dbraw/zinc/13/06/05/569130605.db2.gz XWAKXEQZDKVIEC-UHFFFAOYSA-N 2 2 430.552 3.812 50 0 IHAALP Cc1oc2c(c1C(=O)N1CCN(c3cccc[nH+]3)CC1)C[N@H+](Cc1ccc(C)cc1)CC2 ZINC000065289676 569130606 /nfs/dbraw/zinc/13/06/06/569130606.db2.gz XWAKXEQZDKVIEC-UHFFFAOYSA-N 2 2 430.552 3.812 50 0 IHAALP CC[NH+]1CCN(C2CC[NH+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)CC1 ZINC000020998096 521672040 /nfs/dbraw/zinc/67/20/40/521672040.db2.gz NXSGNWBELSAAAQ-UHFFFAOYSA-N 2 2 445.611 3.852 50 0 IHAALP C[N@H+](CCn1cc[nH+]c1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000020775016 523009426 /nfs/dbraw/zinc/00/94/26/523009426.db2.gz YCWYRVZYZYSPBO-UHFFFAOYSA-N 2 2 448.958 3.515 50 0 IHAALP C[N@@H+](CCn1cc[nH+]c1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000020775016 523009433 /nfs/dbraw/zinc/00/94/33/523009433.db2.gz YCWYRVZYZYSPBO-UHFFFAOYSA-N 2 2 448.958 3.515 50 0 IHAALP CCn1ccnc1C[N@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000012314694 523524943 /nfs/dbraw/zinc/52/49/43/523524943.db2.gz KPDHUBJPGWVDAG-JOCHJYFZSA-N 2 2 444.620 3.549 50 0 IHAALP CCn1ccnc1C[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000012314694 523524951 /nfs/dbraw/zinc/52/49/51/523524951.db2.gz KPDHUBJPGWVDAG-JOCHJYFZSA-N 2 2 444.620 3.549 50 0 IHAALP CCn1cc[nH+]c1CN(C)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000012314694 523524960 /nfs/dbraw/zinc/52/49/60/523524960.db2.gz KPDHUBJPGWVDAG-JOCHJYFZSA-N 2 2 444.620 3.549 50 0 IHAALP CC[NH+](CC)[C@H](CNC(=O)N1CC[NH+](Cc2cccs2)CC1)c1cccc(OC)c1 ZINC000032802487 556364905 /nfs/dbraw/zinc/36/49/05/556364905.db2.gz VFLJLZWMDUHODQ-JOCHJYFZSA-N 2 2 430.618 3.667 50 0 IHAALP COCC[N@@H+](Cc1cnc(N(C)C)s1)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011879293 556371677 /nfs/dbraw/zinc/37/16/77/556371677.db2.gz LNPXDUNWPGZTPK-LJQANCHMSA-N 2 2 428.646 3.537 50 0 IHAALP COCC[N@H+](Cc1cnc(N(C)C)s1)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011879293 556371679 /nfs/dbraw/zinc/37/16/79/556371679.db2.gz LNPXDUNWPGZTPK-LJQANCHMSA-N 2 2 428.646 3.537 50 0 IHAALP COCC[NH+](Cc1cnc(N(C)C)s1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011879293 556371681 /nfs/dbraw/zinc/37/16/81/556371681.db2.gz LNPXDUNWPGZTPK-LJQANCHMSA-N 2 2 428.646 3.537 50 0 IHAALP COCC[NH+](Cc1cnc(N(C)C)s1)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011879293 556371683 /nfs/dbraw/zinc/37/16/83/556371683.db2.gz LNPXDUNWPGZTPK-LJQANCHMSA-N 2 2 428.646 3.537 50 0 IHAALP O=C([C@H]1CC12CC[NH+](Cc1ccc(F)cc1F)CC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014886672 556455500 /nfs/dbraw/zinc/45/55/00/556455500.db2.gz GKBRUOHAKDBCRW-HSZRJFAPSA-N 2 2 439.550 3.911 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1C[N@H+]1CCN(C2CC[NH+](C(C)C)CC2)[C@H](CCO)C1 ZINC000039421406 556628677 /nfs/dbraw/zinc/62/86/77/556628677.db2.gz XMYCBSSSVCUQTD-HXUWFJFHSA-N 2 2 433.040 3.871 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1C[N@@H+]1CCN(C2CC[NH+](C(C)C)CC2)[C@H](CCO)C1 ZINC000039421406 556628680 /nfs/dbraw/zinc/62/86/80/556628680.db2.gz XMYCBSSSVCUQTD-HXUWFJFHSA-N 2 2 433.040 3.871 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1CN1CC[N@@H+](C2CC[NH+](C(C)C)CC2)[C@H](CCO)C1 ZINC000039421406 556628682 /nfs/dbraw/zinc/62/86/82/556628682.db2.gz XMYCBSSSVCUQTD-HXUWFJFHSA-N 2 2 433.040 3.871 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1CN1CC[N@H+](C2CC[NH+](C(C)C)CC2)[C@H](CCO)C1 ZINC000039421406 556628683 /nfs/dbraw/zinc/62/86/83/556628683.db2.gz XMYCBSSSVCUQTD-HXUWFJFHSA-N 2 2 433.040 3.871 50 0 IHAALP CC[NH+](CC)CCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000020358192 557011607 /nfs/dbraw/zinc/01/16/07/557011607.db2.gz OKJVIOCFUHXVAD-UHFFFAOYSA-N 2 2 446.020 3.842 50 0 IHAALP CC[NH+](CC)CCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000020358192 557011610 /nfs/dbraw/zinc/01/16/10/557011610.db2.gz OKJVIOCFUHXVAD-UHFFFAOYSA-N 2 2 446.020 3.842 50 0 IHAALP Cc1cccn2cc(CN3C(=O)CC[C@H]3CC[NH2+]Cc3cc4c(cc3Cl)OCO4)[nH+]c12 ZINC000299763965 568756274 /nfs/dbraw/zinc/75/62/74/568756274.db2.gz ZOHPRKMUUYZIKV-SFHVURJKSA-N 2 2 440.931 3.696 50 0 IHAALP Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1 ZINC000036340544 569079036 /nfs/dbraw/zinc/07/90/36/569079036.db2.gz JXWDHCVGARXRHH-RUZDIDTESA-N 2 2 430.596 3.718 50 0 IHAALP FC(F)(F)c1ccnc(N2CC[NH+](C3CC[NH+](CCOc4ccccc4)CC3)CC2)c1 ZINC000252492553 569187682 /nfs/dbraw/zinc/18/76/82/569187682.db2.gz MPBYWCQDHOHSGY-UHFFFAOYSA-N 2 2 434.506 3.766 50 0 IHAALP CC1=C[C@@H](C)C(COC(=O)C[NH+]2CCCCC2)(COC(=O)C[NH+]2CCCCC2)[C@@H](C)C1 ZINC000004201055 569460890 /nfs/dbraw/zinc/46/08/90/569460890.db2.gz ZHWAMRJQVFCPPU-YADHBBJMSA-N 2 2 434.621 3.653 50 0 IHAALP CC[C@H](c1nnc(Sc2cc(C)nc3ccccc32)n1CC[NH+]1CCOCC1)[NH+](C)C ZINC000012522947 522981015 /nfs/dbraw/zinc/98/10/15/522981015.db2.gz SIAHGKCOZLROFN-HXUWFJFHSA-N 2 2 440.617 3.631 50 0 IHAALP Cc1ccn2cc(CN3C(=O)CC[C@H]3CC[NH2+]Cc3cc4c(cc3Cl)OCO4)[nH+]c2c1 ZINC000012151228 525617205 /nfs/dbraw/zinc/61/72/05/525617205.db2.gz UCBSNDRCKQXINL-SFHVURJKSA-N 2 2 440.931 3.696 50 0 IHAALP COc1cccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCC([N@@H+]3CCC[C@H](O)C3)CC2)c1 ZINC000020454809 525728211 /nfs/dbraw/zinc/72/82/11/525728211.db2.gz MLDKYYQTOXJGRI-VWLOTQADSA-N 2 2 446.595 3.969 50 0 IHAALP COc1cccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCC([N@H+]3CCC[C@H](O)C3)CC2)c1 ZINC000020454809 525728220 /nfs/dbraw/zinc/72/82/20/525728220.db2.gz MLDKYYQTOXJGRI-VWLOTQADSA-N 2 2 446.595 3.969 50 0 IHAALP O=C(c1nc2ccccn2c1C[NH2+][C@H](CCn1cc[nH+]c1)c1ccccc1)N1CCCC1 ZINC000011819168 556361050 /nfs/dbraw/zinc/36/10/50/556361050.db2.gz UIKIQPAEPWFVOY-OAQYLSRUSA-N 2 2 428.540 3.688 50 0 IHAALP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)NCc4ccccc4F)c3)CC2)CC1 ZINC000012075830 556397573 /nfs/dbraw/zinc/39/75/73/556397573.db2.gz OIZQWMKTUXLUKX-UHFFFAOYSA-N 2 2 425.548 3.693 50 0 IHAALP Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)[C@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013114855 556467595 /nfs/dbraw/zinc/46/75/95/556467595.db2.gz VSAJWMYBECEFSF-HSZRJFAPSA-N 2 2 445.611 3.654 50 0 IHAALP Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)[C@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013114855 556467597 /nfs/dbraw/zinc/46/75/97/556467597.db2.gz VSAJWMYBECEFSF-HSZRJFAPSA-N 2 2 445.611 3.654 50 0 IHAALP O=C(C1CCN(c2[nH]c3ccc(Cl)cc3[nH+]2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033071089 556851431 /nfs/dbraw/zinc/85/14/31/556851431.db2.gz XAFCTJFNYWMISS-UHFFFAOYSA-N 2 2 429.996 3.910 50 0 IHAALP O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccco3)CC2)C1 ZINC000077370123 556999356 /nfs/dbraw/zinc/99/93/56/556999356.db2.gz SMUOUZVGEZLTNR-FQEVSTJZSA-N 2 2 433.556 3.780 50 0 IHAALP O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccco3)CC2)C1 ZINC000077370123 556999359 /nfs/dbraw/zinc/99/93/59/556999359.db2.gz SMUOUZVGEZLTNR-FQEVSTJZSA-N 2 2 433.556 3.780 50 0 IHAALP COCC[N@@H+](Cc1cc(CC(C)C)[nH]n1)CC1CC[NH+](Cc2ccccc2OC)CC1 ZINC000023338583 557085241 /nfs/dbraw/zinc/08/52/41/557085241.db2.gz OWWMDUYMJCYHCK-UHFFFAOYSA-N 2 2 428.621 3.977 50 0 IHAALP COCC[N@H+](Cc1cc(CC(C)C)[nH]n1)CC1CC[NH+](Cc2ccccc2OC)CC1 ZINC000023338583 557085245 /nfs/dbraw/zinc/08/52/45/557085245.db2.gz OWWMDUYMJCYHCK-UHFFFAOYSA-N 2 2 428.621 3.977 50 0 IHAALP O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023881991 557123059 /nfs/dbraw/zinc/12/30/59/557123059.db2.gz ZTFFSZOZDNFKDQ-UHFFFAOYSA-N 2 2 440.638 3.882 50 0 IHAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340315 569078757 /nfs/dbraw/zinc/07/87/57/569078757.db2.gz LMJDSUTWZIBRPT-DEOSSOPVSA-N 2 2 440.632 3.601 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000095446468 569367396 /nfs/dbraw/zinc/36/73/96/569367396.db2.gz ZDXUAGUOJWLTHN-RTWAWAEBSA-N 2 2 430.593 3.649 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000095446468 569367397 /nfs/dbraw/zinc/36/73/97/569367397.db2.gz ZDXUAGUOJWLTHN-RTWAWAEBSA-N 2 2 430.593 3.649 50 0 IHAALP C[NH+]1CCC([NH+]2CCC(NC(=O)Nc3cccc(NC(=O)c4ccccc4)c3)CC2)CC1 ZINC000095957700 569376957 /nfs/dbraw/zinc/37/69/57/569376957.db2.gz IBHSNQOSPCXQBK-UHFFFAOYSA-N 2 2 435.572 3.619 50 0 IHAALP C[NH+]1CCC([NH+]2CCC(C[N@H+](Cc3ccncc3)Cc3ccc4c(c3)CCO4)CC2)CC1 ZINC000019794713 556916015 /nfs/dbraw/zinc/91/60/15/556916015.db2.gz STWMCHYRROZZNV-UHFFFAOYSA-N 3 2 434.628 3.825 50 0 IHAALP C[NH+]1CCC([NH+]2CCC(C[N@@H+](Cc3ccncc3)Cc3ccc4c(c3)CCO4)CC2)CC1 ZINC000019794713 556916019 /nfs/dbraw/zinc/91/60/19/556916019.db2.gz STWMCHYRROZZNV-UHFFFAOYSA-N 3 2 434.628 3.825 50 0 IHAALP COc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCCC[NH+]2CCCC2)cc1 ZINC000033298654 557074705 /nfs/dbraw/zinc/07/47/05/557074705.db2.gz DXYVCAANEZXUDH-UHFFFAOYSA-N 2 2 438.597 3.939 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@H+](C)[C@H]3CCCC[C@H]3C)CC2)c1 ZINC000036091405 568950584 /nfs/dbraw/zinc/95/05/84/568950584.db2.gz JBHCMNNNKJNDTL-OWZYHGTNSA-N 2 2 443.632 3.808 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@@H+](C)[C@H]3CCCC[C@H]3C)CC2)c1 ZINC000036091405 568950587 /nfs/dbraw/zinc/95/05/87/568950587.db2.gz JBHCMNNNKJNDTL-OWZYHGTNSA-N 2 2 443.632 3.808 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@H](O)COC(C)(C)C)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340216 569078654 /nfs/dbraw/zinc/07/86/54/569078654.db2.gz MSHTUYKEGODDNM-FQEVSTJZSA-N 2 2 447.023 3.636 50 0 IHAALP CCCNc1cc(N2CCC[C@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)nc[nH+]1 ZINC000065244838 569121583 /nfs/dbraw/zinc/12/15/83/569121583.db2.gz NTOSCBQINRKSPI-OAQYLSRUSA-N 2 2 442.652 3.772 50 0 IHAALP CCCNc1cc(N2CCC[C@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)[nH+]cn1 ZINC000065244838 569121584 /nfs/dbraw/zinc/12/15/84/569121584.db2.gz NTOSCBQINRKSPI-OAQYLSRUSA-N 2 2 442.652 3.772 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@H+](C)[C@H]3CCCC[C@@H]3C)CC2)c1 ZINC000020241356 569357899 /nfs/dbraw/zinc/35/78/99/569357899.db2.gz JBHCMNNNKJNDTL-VGRCAPRGSA-N 2 2 443.632 3.808 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@@H+](C)[C@H]3CCCC[C@@H]3C)CC2)c1 ZINC000020241356 569357900 /nfs/dbraw/zinc/35/79/00/569357900.db2.gz JBHCMNNNKJNDTL-VGRCAPRGSA-N 2 2 443.632 3.808 50 0 IHAALP CCn1nc(C)c(-c2cc(C(=O)Nc3ccc4c(c3)[nH+]c(C)n4CCC[NH+](C)C)n[nH]2)c1C ZINC000096232636 569387822 /nfs/dbraw/zinc/38/78/22/569387822.db2.gz YYPUVIFTDDOGIU-UHFFFAOYSA-N 2 2 448.575 3.772 50 0 IHAALP C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000008726295 569472266 /nfs/dbraw/zinc/47/22/66/569472266.db2.gz JXXCWRCDPROSNO-XUZZJYLKSA-N 2 2 449.595 3.718 50 0 IHAALP C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000008726295 569472267 /nfs/dbraw/zinc/47/22/67/569472267.db2.gz JXXCWRCDPROSNO-XUZZJYLKSA-N 2 2 449.595 3.718 50 0 IHAALP CC[C@H](NC(=O)C1CC[NH+](C2CC[NH+](Cc3cccc(C)n3)CC2)CC1)c1ccncc1 ZINC000012434446 522364345 /nfs/dbraw/zinc/36/43/45/522364345.db2.gz IHUPPXZGGBSHCN-VWLOTQADSA-N 2 2 435.616 3.729 50 0 IHAALP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)NCc4cccc(F)c4)c3)CC2)CC1 ZINC000012465684 523768109 /nfs/dbraw/zinc/76/81/09/523768109.db2.gz CFSNIRJFSYQSSO-UHFFFAOYSA-N 2 2 425.548 3.693 50 0 IHAALP COc1ccccc1/C=C/C[N@@H+]1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012373766 524315696 /nfs/dbraw/zinc/31/56/96/524315696.db2.gz VAGTZIHJUILQTO-BWAMLYQTSA-N 2 2 448.611 3.944 50 0 IHAALP COc1ccccc1/C=C/C[N@H+]1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012373766 524315703 /nfs/dbraw/zinc/31/57/03/524315703.db2.gz VAGTZIHJUILQTO-BWAMLYQTSA-N 2 2 448.611 3.944 50 0 IHAALP Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]CC[N@@H+]1CCC[C@@H](O)C1 ZINC000020454278 525013665 /nfs/dbraw/zinc/01/36/65/525013665.db2.gz PIOMJFZRRLFHMG-HXUWFJFHSA-N 2 2 426.511 3.672 50 0 IHAALP Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]CC[N@H+]1CCC[C@@H](O)C1 ZINC000020454278 525013671 /nfs/dbraw/zinc/01/36/71/525013671.db2.gz PIOMJFZRRLFHMG-HXUWFJFHSA-N 2 2 426.511 3.672 50 0 IHAALP COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000012796481 525249255 /nfs/dbraw/zinc/24/92/55/525249255.db2.gz AYGFGNSZNSXOQQ-RDPSFJRHSA-N 2 2 437.584 3.746 50 0 IHAALP COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000012796481 525249265 /nfs/dbraw/zinc/24/92/65/525249265.db2.gz AYGFGNSZNSXOQQ-RDPSFJRHSA-N 2 2 437.584 3.746 50 0 IHAALP Cc1ccc(Nc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)[nH+]c(N3CCOCC3)n2)cc1C ZINC000012235201 525328212 /nfs/dbraw/zinc/32/82/12/525328212.db2.gz UELRDLYFCOCSCI-UHFFFAOYSA-N 2 2 439.608 3.790 50 0 IHAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(F)cc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012193674 526569950 /nfs/dbraw/zinc/56/99/50/526569950.db2.gz LSNPBWDDAXMFFB-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc(F)cc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012193674 526569953 /nfs/dbraw/zinc/56/99/53/526569953.db2.gz LSNPBWDDAXMFFB-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1 ZINC000004797463 556012110 /nfs/dbraw/zinc/01/21/10/556012110.db2.gz HDGYXQGPCFNBEH-IBGZPJMESA-N 2 2 428.964 3.501 50 0 IHAALP COc1ccc2cc(-c3n[nH]cc3C[NH+]3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)ccc2c1 ZINC000015069787 556494956 /nfs/dbraw/zinc/49/49/56/556494956.db2.gz OVPWWGRRATUIHG-IBGZPJMESA-N 2 2 434.584 3.907 50 0 IHAALP COc1ccc2cc(-c3n[nH]cc3C[NH+]3CCC([N@H+]4CCC[C@H](CO)C4)CC3)ccc2c1 ZINC000015069787 556494957 /nfs/dbraw/zinc/49/49/57/556494957.db2.gz OVPWWGRRATUIHG-IBGZPJMESA-N 2 2 434.584 3.907 50 0 IHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000105000618 568623827 /nfs/dbraw/zinc/62/38/27/568623827.db2.gz FFZFHXXZJAAICC-URXFXBBRSA-N 2 2 448.696 3.506 50 0 IHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000105000618 568623829 /nfs/dbraw/zinc/62/38/29/568623829.db2.gz FFZFHXXZJAAICC-URXFXBBRSA-N 2 2 448.696 3.506 50 0 IHAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340314 569078772 /nfs/dbraw/zinc/07/87/72/569078772.db2.gz LMJDSUTWZIBRPT-XMMPIXPASA-N 2 2 440.632 3.601 50 0 IHAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)cc1 ZINC000036340480 569078953 /nfs/dbraw/zinc/07/89/53/569078953.db2.gz HGHFCJDDGZPPNF-VWLOTQADSA-N 2 2 430.596 3.718 50 0 IHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1ccc(C)cc1 ZINC000036340625 569078985 /nfs/dbraw/zinc/07/89/85/569078985.db2.gz YYMYTBRNYITPSL-RUZDIDTESA-N 2 2 444.623 3.972 50 0 IHAALP CN([C@@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000253370180 569264149 /nfs/dbraw/zinc/26/41/49/569264149.db2.gz NISHWYGBUXMQHC-RBUKOAKNSA-N 2 2 447.567 3.663 50 0 IHAALP CN([C@@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000253370180 569264151 /nfs/dbraw/zinc/26/41/51/569264151.db2.gz NISHWYGBUXMQHC-RBUKOAKNSA-N 2 2 447.567 3.663 50 0 IHAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccco2)CCO3)C1 ZINC000012167938 520526335 /nfs/dbraw/zinc/52/63/35/520526335.db2.gz FENWKXCDZNOOOS-OAQYLSRUSA-N 2 2 425.573 3.755 50 0 IHAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccco2)CCO3)C1 ZINC000012167938 520526345 /nfs/dbraw/zinc/52/63/45/520526345.db2.gz FENWKXCDZNOOOS-OAQYLSRUSA-N 2 2 425.573 3.755 50 0 IHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccco2)CCO3)C1 ZINC000012167938 520526349 /nfs/dbraw/zinc/52/63/49/520526349.db2.gz FENWKXCDZNOOOS-OAQYLSRUSA-N 2 2 425.573 3.755 50 0 IHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccco2)CCO3)C1 ZINC000012167938 520526363 /nfs/dbraw/zinc/52/63/63/520526363.db2.gz FENWKXCDZNOOOS-OAQYLSRUSA-N 2 2 425.573 3.755 50 0 IHAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000004797470 556012198 /nfs/dbraw/zinc/01/21/98/556012198.db2.gz HDGYXQGPCFNBEH-LJQANCHMSA-N 2 2 428.964 3.501 50 0 IHAALP COc1ccc(F)c(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000011998458 556384932 /nfs/dbraw/zinc/38/49/32/556384932.db2.gz AASLYRJOZJNEEV-HXUWFJFHSA-N 2 2 440.563 3.570 50 0 IHAALP COc1ccc(F)c(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000011998458 556384935 /nfs/dbraw/zinc/38/49/35/556384935.db2.gz AASLYRJOZJNEEV-HXUWFJFHSA-N 2 2 440.563 3.570 50 0 IHAALP Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]CCCn2cc[nH+]c2)C4)cc1 ZINC000067850281 556847366 /nfs/dbraw/zinc/84/73/66/556847366.db2.gz SBRKZXXZWDHGFT-IBGZPJMESA-N 2 2 433.581 3.548 50 0 IHAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)[nH+]c(C)n2)c1C ZINC000072119158 556898580 /nfs/dbraw/zinc/89/85/80/556898580.db2.gz NKHQPVRFWBWWTG-UHFFFAOYSA-N 2 2 432.572 3.847 50 0 IHAALP COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(F)c1 ZINC000019774166 556913495 /nfs/dbraw/zinc/91/34/95/556913495.db2.gz XCFSNCDXNRXXEA-FQEVSTJZSA-N 2 2 440.563 3.570 50 0 IHAALP COc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(F)c1 ZINC000019774166 556913496 /nfs/dbraw/zinc/91/34/96/556913496.db2.gz XCFSNCDXNRXXEA-FQEVSTJZSA-N 2 2 440.563 3.570 50 0 IHAALP C[NH+](C)CCNC[C@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000019804912 556918068 /nfs/dbraw/zinc/91/80/68/556918068.db2.gz HJMXAOVPXYXKMS-NVQXNPDNSA-N 2 2 438.660 3.894 50 0 IHAALP C[NH+](C)CCNC[C@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000019804912 556918072 /nfs/dbraw/zinc/91/80/72/556918072.db2.gz HJMXAOVPXYXKMS-NVQXNPDNSA-N 2 2 438.660 3.894 50 0 IHAALP C[C@@H](NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000024572638 557151577 /nfs/dbraw/zinc/15/15/77/557151577.db2.gz QWEPIRRBZOQCGP-AJTFRIOCSA-N 2 2 435.612 3.519 50 0 IHAALP C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000241160512 568912082 /nfs/dbraw/zinc/91/20/82/568912082.db2.gz JXXCWRCDPROSNO-URXFXBBRSA-N 2 2 449.595 3.718 50 0 IHAALP C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000241160512 568912084 /nfs/dbraw/zinc/91/20/84/568912084.db2.gz JXXCWRCDPROSNO-URXFXBBRSA-N 2 2 449.595 3.718 50 0 IHAALP Cc1ccccc1Cc1c(C)[nH+]c(C)nc1N1CC[NH+](C[C@H](O)Cc2ccccc2)CC1 ZINC000036340116 569078796 /nfs/dbraw/zinc/07/87/96/569078796.db2.gz YJUDIAKMCXPJJE-RUZDIDTESA-N 2 2 430.596 3.718 50 0 IHAALP O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000065274148 569128442 /nfs/dbraw/zinc/12/84/42/569128442.db2.gz LHJJIHWFIXJTPV-UHFFFAOYSA-N 2 2 440.636 3.524 50 0 IHAALP O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000065274148 569128443 /nfs/dbraw/zinc/12/84/43/569128443.db2.gz LHJJIHWFIXJTPV-UHFFFAOYSA-N 2 2 440.636 3.524 50 0 IHAALP CCCN(C)c1cc(CC)[nH+]c(SCc2cccc(C(=O)N3CC[NH+](C)CC3)c2)n1 ZINC000096211164 569386589 /nfs/dbraw/zinc/38/65/89/569386589.db2.gz BKIZTPLOCFEBSK-UHFFFAOYSA-N 2 2 427.618 3.565 50 0 IHAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc3ccccc3n2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012308882 526570046 /nfs/dbraw/zinc/57/00/46/526570046.db2.gz UDTUBQARCGIMDY-JOCHJYFZSA-N 2 2 443.595 3.971 50 0 IHAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc3ccccc3n2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012308882 526570052 /nfs/dbraw/zinc/57/00/52/526570052.db2.gz UDTUBQARCGIMDY-JOCHJYFZSA-N 2 2 443.595 3.971 50 0 IHAALP COc1cc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)ccc1F ZINC000019148331 556707256 /nfs/dbraw/zinc/70/72/56/556707256.db2.gz LIKORLGPJMAEIR-FQEVSTJZSA-N 2 2 440.563 3.570 50 0 IHAALP COc1cc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)ccc1F ZINC000019148331 556707258 /nfs/dbraw/zinc/70/72/58/556707258.db2.gz LIKORLGPJMAEIR-FQEVSTJZSA-N 2 2 440.563 3.570 50 0 IHAALP CC[NH+](CC)CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002358 556830558 /nfs/dbraw/zinc/83/05/58/556830558.db2.gz VHUITJXLSNOBRO-UHFFFAOYSA-N 2 2 449.574 3.772 50 0 IHAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)[nH+]c(C)n2)c1C ZINC000082230468 557061441 /nfs/dbraw/zinc/06/14/41/557061441.db2.gz AXDQQFACVAQQPY-UHFFFAOYSA-N 2 2 425.924 3.595 50 0 IHAALP C[C@H](NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000024572650 557151429 /nfs/dbraw/zinc/15/14/29/557151429.db2.gz QWEPIRRBZOQCGP-CUNXSJBXSA-N 2 2 435.612 3.519 50 0 IHAALP c1cnc2c(c1)cccc2C[N@H+]1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000095347220 557156840 /nfs/dbraw/zinc/15/68/40/557156840.db2.gz ZMPAYUWWKLNPQM-DEOSSOPVSA-N 2 2 444.579 3.746 50 0 IHAALP c1cnc2c(c1)cccc2C[N@@H+]1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000095347220 557156843 /nfs/dbraw/zinc/15/68/43/557156843.db2.gz ZMPAYUWWKLNPQM-DEOSSOPVSA-N 2 2 444.579 3.746 50 0 IHAALP Cc1cccn2cc(CN3C(=O)CC[C@@H]3CC[NH2+]Cc3cc4c(cc3Cl)OCO4)[nH+]c12 ZINC000299763963 568756209 /nfs/dbraw/zinc/75/62/09/568756209.db2.gz ZOHPRKMUUYZIKV-GOSISDBHSA-N 2 2 440.931 3.696 50 0 IHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000036256876 568985216 /nfs/dbraw/zinc/98/52/16/568985216.db2.gz FFZFHXXZJAAICC-ZJSXRUAMSA-N 2 2 448.696 3.506 50 0 IHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000036256876 568985217 /nfs/dbraw/zinc/98/52/17/568985217.db2.gz FFZFHXXZJAAICC-ZJSXRUAMSA-N 2 2 448.696 3.506 50 0 IHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000036256881 568985240 /nfs/dbraw/zinc/98/52/40/568985240.db2.gz FFZFHXXZJAAICC-XUZZJYLKSA-N 2 2 448.696 3.506 50 0 IHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000036256881 568985241 /nfs/dbraw/zinc/98/52/41/568985241.db2.gz FFZFHXXZJAAICC-XUZZJYLKSA-N 2 2 448.696 3.506 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@@H](O)COC(C)(C)C)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340217 569078659 /nfs/dbraw/zinc/07/86/59/569078659.db2.gz MSHTUYKEGODDNM-HXUWFJFHSA-N 2 2 447.023 3.636 50 0 IHAALP Cc1ccccc1Cc1c(C)[nH+]c(C)nc1N1CC[NH+](C[C@@H](O)Cc2ccccc2)CC1 ZINC000036340117 569078799 /nfs/dbraw/zinc/07/87/99/569078799.db2.gz YJUDIAKMCXPJJE-VWLOTQADSA-N 2 2 430.596 3.718 50 0 IHAALP CC1=C[C@@H](C)C(COC(=O)C[NH+]2CCCCC2)(COC(=O)C[NH+]2CCCCC2)[C@H](C)C1 ZINC000004201052 569460938 /nfs/dbraw/zinc/46/09/38/569460938.db2.gz ZHWAMRJQVFCPPU-FGZHOGPDSA-N 2 2 434.621 3.653 50 0 IHAALP Cc1nc2cc(NC(=O)C3CCN(c4cc(-n5cc[nH+]c5C)nc[nH+]4)CC3)ccc2s1 ZINC000070637920 569548931 /nfs/dbraw/zinc/54/89/31/569548931.db2.gz FNEQMUPPLPNHGG-UHFFFAOYSA-N 2 2 433.541 3.744 50 0 IHAALP O=C([C@H]1Cc2ccccc2C[N@H+]1Cc1ccc(O)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009805374 569568713 /nfs/dbraw/zinc/56/87/13/569568713.db2.gz RRZPZTKOVQDEJR-HHHXNRCGSA-N 2 2 441.575 3.664 50 0 IHAALP O=C([C@H]1Cc2ccccc2C[N@@H+]1Cc1ccc(O)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009805374 569568714 /nfs/dbraw/zinc/56/87/14/569568714.db2.gz RRZPZTKOVQDEJR-HHHXNRCGSA-N 2 2 441.575 3.664 50 0 IHAALP COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000035269017 525413502 /nfs/dbraw/zinc/41/35/02/525413502.db2.gz AYGFGNSZNSXOQQ-HYBUGGRVSA-N 2 2 437.584 3.746 50 0 IHAALP COc1ccc([C@H]2CCC[N@H+]2CC(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000035269017 525413520 /nfs/dbraw/zinc/41/35/20/525413520.db2.gz AYGFGNSZNSXOQQ-HYBUGGRVSA-N 2 2 437.584 3.746 50 0 IHAALP COc1cccc([C@H](NC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c2[nH+]ccn2C)c1 ZINC000028391264 556453469 /nfs/dbraw/zinc/45/34/69/556453469.db2.gz HIKBENFUAUGLFF-QHCPKHFHSA-N 2 2 433.556 3.613 50 0 IHAALP C[NH+](C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1cccc(Cl)c1 ZINC000014993830 556476584 /nfs/dbraw/zinc/47/65/84/556476584.db2.gz APHMTVDLDDPSGS-SFTDATJTSA-N 2 2 435.996 3.892 50 0 IHAALP C[NH+](C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)C[N@H+]1Cc1cccc(Cl)c1 ZINC000014993830 556476585 /nfs/dbraw/zinc/47/65/85/556476585.db2.gz APHMTVDLDDPSGS-SFTDATJTSA-N 2 2 435.996 3.892 50 0 IHAALP C[N@H+](C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440050 556788615 /nfs/dbraw/zinc/78/86/15/556788615.db2.gz SSZWURJPJXWKJU-JOCHJYFZSA-N 2 2 444.417 3.875 50 0 IHAALP C[N@@H+](C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440050 556788617 /nfs/dbraw/zinc/78/86/17/556788617.db2.gz SSZWURJPJXWKJU-JOCHJYFZSA-N 2 2 444.417 3.875 50 0 IHAALP CC[NH+](CC)CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000064473399 556824474 /nfs/dbraw/zinc/82/44/74/556824474.db2.gz DDXPENWZUPSBHE-UHFFFAOYSA-N 2 2 431.584 3.633 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000036340368 569078816 /nfs/dbraw/zinc/07/88/16/569078816.db2.gz YVVPAWNERUNHQA-HSZRJFAPSA-N 2 2 434.559 3.549 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000036340171 569078819 /nfs/dbraw/zinc/07/88/19/569078819.db2.gz HGWYWHHXQADGRP-DEOSSOPVSA-N 2 2 434.559 3.549 50 0 IHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1cccc(C)c1 ZINC000036340673 569078927 /nfs/dbraw/zinc/07/89/27/569078927.db2.gz DIURFOHAYJEJSD-VWLOTQADSA-N 2 2 444.623 3.972 50 0 IHAALP CC(C)c1cc(N2CCCC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)[nH+]1 ZINC000006869083 569092860 /nfs/dbraw/zinc/09/28/60/569092860.db2.gz VLPXTVCHGMUBHU-UHFFFAOYSA-N 2 2 427.618 3.784 50 0 IHAALP CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000169783608 569104214 /nfs/dbraw/zinc/10/42/14/569104214.db2.gz SPEMXOVPDVJQFC-YADHBBJMSA-N 2 2 442.652 3.630 50 0 IHAALP CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000169783608 569104216 /nfs/dbraw/zinc/10/42/16/569104216.db2.gz SPEMXOVPDVJQFC-YADHBBJMSA-N 2 2 442.652 3.630 50 0 IHAALP CN([C@@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000253370181 569264157 /nfs/dbraw/zinc/26/41/57/569264157.db2.gz NISHWYGBUXMQHC-RTBURBONSA-N 2 2 447.567 3.663 50 0 IHAALP CN([C@@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000253370181 569264159 /nfs/dbraw/zinc/26/41/59/569264159.db2.gz NISHWYGBUXMQHC-RTBURBONSA-N 2 2 447.567 3.663 50 0 IHAALP CC[NH+](CC)CCN1c2ccccc2[N@@H+](CC(=O)c2cccc(Br)c2)C1=N ZINC000009680336 569560101 /nfs/dbraw/zinc/56/01/01/569560101.db2.gz PHDZJUXLRABRGU-UHFFFAOYSA-N 2 2 429.362 3.909 50 0 IHAALP CC[NH+](CC)CCN1c2ccccc2[N@H+](CC(=O)c2cccc(Br)c2)C1=N ZINC000009680336 569560102 /nfs/dbraw/zinc/56/01/02/569560102.db2.gz PHDZJUXLRABRGU-UHFFFAOYSA-N 2 2 429.362 3.909 50 0 IHAALP C[NH+]1CCC([NH+]2CCN(c3ncccc3-c3nnc(-c4ccc(Cl)cc4)o3)CC2)CC1 ZINC000035527947 523770167 /nfs/dbraw/zinc/77/01/67/523770167.db2.gz XBTZXUULVMUUBA-UHFFFAOYSA-N 2 2 438.963 3.668 50 0 IHAALP COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2NCC[NH+]1CCOCC1 ZINC000021798184 524304091 /nfs/dbraw/zinc/30/40/91/524304091.db2.gz YYVDLTDECNLCFR-UHFFFAOYSA-N 2 2 429.524 3.840 50 0 IHAALP COCC[N@@H+](Cc1cnc(SC)nc1)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011816304 556358836 /nfs/dbraw/zinc/35/88/36/556358836.db2.gz FHKDYRXWCUZBPA-IBGZPJMESA-N 2 2 426.630 3.526 50 0 IHAALP COCC[N@H+](Cc1cnc(SC)nc1)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011816304 556358838 /nfs/dbraw/zinc/35/88/38/556358838.db2.gz FHKDYRXWCUZBPA-IBGZPJMESA-N 2 2 426.630 3.526 50 0 IHAALP COCC[NH+](Cc1cnc(SC)nc1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011816304 556358843 /nfs/dbraw/zinc/35/88/43/556358843.db2.gz FHKDYRXWCUZBPA-IBGZPJMESA-N 2 2 426.630 3.526 50 0 IHAALP COCC[NH+](Cc1cnc(SC)nc1)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011816304 556358845 /nfs/dbraw/zinc/35/88/45/556358845.db2.gz FHKDYRXWCUZBPA-IBGZPJMESA-N 2 2 426.630 3.526 50 0 IHAALP O=C(CC[C@H]1CCC[N@@H+](Cc2cc(F)ccc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019148675 556707304 /nfs/dbraw/zinc/70/73/04/556707304.db2.gz QTGNNFIWGVXBJC-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@H]1CCC[N@H+](Cc2cc(F)ccc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019148675 556707306 /nfs/dbraw/zinc/70/73/06/556707306.db2.gz QTGNNFIWGVXBJC-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)c3cccc(-c4[nH]cc[nH+]4)c3)C2)CC1 ZINC000055326496 556739990 /nfs/dbraw/zinc/73/99/90/556739990.db2.gz XVGVGMUEZNBOEH-HSZRJFAPSA-N 2 2 429.568 3.812 50 0 IHAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373663 557280705 /nfs/dbraw/zinc/28/07/05/557280705.db2.gz XNFOGJBUODMBFK-JOCHJYFZSA-N 2 2 445.563 3.657 50 0 IHAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373663 557280708 /nfs/dbraw/zinc/28/07/08/557280708.db2.gz XNFOGJBUODMBFK-JOCHJYFZSA-N 2 2 445.563 3.657 50 0 IHAALP COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000103988722 557446254 /nfs/dbraw/zinc/44/62/54/557446254.db2.gz AYGFGNSZNSXOQQ-YKSBVNFPSA-N 2 2 437.584 3.746 50 0 IHAALP COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000103988722 557446259 /nfs/dbraw/zinc/44/62/59/557446259.db2.gz AYGFGNSZNSXOQQ-YKSBVNFPSA-N 2 2 437.584 3.746 50 0 IHAALP COc1ccc(CN2CC[N@H+](Cc3ccc(C[NH+]4CCCC4)s3)C[C@@H]2CCO)cc1C ZINC000019301026 569317578 /nfs/dbraw/zinc/31/75/78/569317578.db2.gz IJNMQTVMEAXFOU-QFIPXVFZSA-N 2 2 443.657 3.730 50 0 IHAALP COc1ccc(CN2CC[N@@H+](Cc3ccc(C[NH+]4CCCC4)s3)C[C@@H]2CCO)cc1C ZINC000019301026 569317580 /nfs/dbraw/zinc/31/75/80/569317580.db2.gz IJNMQTVMEAXFOU-QFIPXVFZSA-N 2 2 443.657 3.730 50 0 IHAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccco2)CCO3)C1 ZINC000012167944 520539300 /nfs/dbraw/zinc/53/93/00/520539300.db2.gz FENWKXCDZNOOOS-NRFANRHFSA-N 2 2 425.573 3.755 50 0 IHAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccco2)CCO3)C1 ZINC000012167944 520539306 /nfs/dbraw/zinc/53/93/06/520539306.db2.gz FENWKXCDZNOOOS-NRFANRHFSA-N 2 2 425.573 3.755 50 0 IHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccco2)CCO3)C1 ZINC000012167944 520539311 /nfs/dbraw/zinc/53/93/11/520539311.db2.gz FENWKXCDZNOOOS-NRFANRHFSA-N 2 2 425.573 3.755 50 0 IHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccco2)CCO3)C1 ZINC000012167944 520539316 /nfs/dbraw/zinc/53/93/16/520539316.db2.gz FENWKXCDZNOOOS-NRFANRHFSA-N 2 2 425.573 3.755 50 0 IHAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](NC(=O)c3cccc4c3C(=O)c3cc(Cl)ccc3-4)C2)CC1 ZINC000012594843 523767296 /nfs/dbraw/zinc/76/72/96/523767296.db2.gz MVVUBVPCFJMPAZ-QGZVFWFLSA-N 2 2 437.971 3.840 50 0 IHAALP C[NH+]1CCC([N@H+]2CCC[C@@H](NC(=O)c3cccc4c3C(=O)c3cc(Cl)ccc3-4)C2)CC1 ZINC000012594843 523767299 /nfs/dbraw/zinc/76/72/99/523767299.db2.gz MVVUBVPCFJMPAZ-QGZVFWFLSA-N 2 2 437.971 3.840 50 0 IHAALP O=C(CC[C@H]1CCC[N@@H+](Cc2c(F)ccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012714103 526569826 /nfs/dbraw/zinc/56/98/26/526569826.db2.gz UZSFGNQUFLPCBE-GOSISDBHSA-N 2 2 446.517 3.840 50 0 IHAALP O=C(CC[C@H]1CCC[N@H+](Cc2c(F)ccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012714103 526569832 /nfs/dbraw/zinc/56/98/32/526569832.db2.gz UZSFGNQUFLPCBE-GOSISDBHSA-N 2 2 446.517 3.840 50 0 IHAALP C[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc21 ZINC000012995934 556431131 /nfs/dbraw/zinc/43/11/31/556431131.db2.gz CYCADOGFLYTUHA-LJQANCHMSA-N 2 2 431.536 3.564 50 0 IHAALP CC[N@H+](Cc1cccn1C)Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1 ZINC000034836530 556583114 /nfs/dbraw/zinc/58/31/14/556583114.db2.gz OCXACUFRYZOCAN-UHFFFAOYSA-N 2 2 438.595 3.822 50 0 IHAALP CC[N@@H+](Cc1cccn1C)Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1 ZINC000034836530 556583117 /nfs/dbraw/zinc/58/31/17/556583117.db2.gz OCXACUFRYZOCAN-UHFFFAOYSA-N 2 2 438.595 3.822 50 0 IHAALP CN(C)C(=O)c1ccc(N2CCC([NH2+]CC[N@@H+]3CCC[C@H](c4ccccc4)C3)CC2)cc1 ZINC000023362991 557087969 /nfs/dbraw/zinc/08/79/69/557087969.db2.gz PZZWJVCJTUNSNF-DEOSSOPVSA-N 2 2 434.628 3.826 50 0 IHAALP CN(C)C(=O)c1ccc(N2CCC([NH2+]CC[N@H+]3CCC[C@H](c4ccccc4)C3)CC2)cc1 ZINC000023362991 557087971 /nfs/dbraw/zinc/08/79/71/557087971.db2.gz PZZWJVCJTUNSNF-DEOSSOPVSA-N 2 2 434.628 3.826 50 0 IHAALP O=C(NCc1cccnc1)C1CC[NH+](C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)CC1 ZINC000023431062 557092200 /nfs/dbraw/zinc/09/22/00/557092200.db2.gz VSFCXJANEXZKNS-UHFFFAOYSA-N 2 2 431.584 3.556 50 0 IHAALP COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]C[C@@H]2C[N@@H+](CC(C)C)CCO2)cc1 ZINC000013988035 557242750 /nfs/dbraw/zinc/24/27/50/557242750.db2.gz SPESNTUJOWXZOG-RUZDIDTESA-N 2 2 434.584 3.994 50 0 IHAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@@H](O)c1cccc(Br)c1 ZINC000001157903 562920666 /nfs/dbraw/zinc/92/06/66/562920666.db2.gz BGNXMDRDUPEAQZ-OAQYLSRUSA-N 2 2 443.389 3.904 50 0 IHAALP Cc1ccc(C[NH+]2CCN(C(=O)c3cccc4[nH]cc(C[NH+]5CCSCC5)c43)CC2)cc1 ZINC000065135854 569110877 /nfs/dbraw/zinc/11/08/77/569110877.db2.gz ODCZUSFQZRGIQY-UHFFFAOYSA-N 2 2 448.636 3.983 50 0 IHAALP COc1ccc(CCN(CC2CC[NH+](C)CC2)C(=O)CCc2cn3ccccc3[nH+]2)cc1 ZINC000012317892 523940106 /nfs/dbraw/zinc/94/01/06/523940106.db2.gz QXNJUGATLZTNRD-UHFFFAOYSA-N 2 2 434.584 3.689 50 0 IHAALP c1ccc(C[N@@H+]2CCO[C@@H](CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)C2)cc1 ZINC000012512785 526471047 /nfs/dbraw/zinc/47/10/47/526471047.db2.gz ZFYLMEGZRWUSRM-HSZRJFAPSA-N 2 2 449.624 3.856 50 0 IHAALP c1ccc(C[N@H+]2CCO[C@@H](CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)C2)cc1 ZINC000012512785 526471051 /nfs/dbraw/zinc/47/10/51/526471051.db2.gz ZFYLMEGZRWUSRM-HSZRJFAPSA-N 2 2 449.624 3.856 50 0 IHAALP CC(C)[NH+]1CCC(N2CC[N@H+](Cc3nc(-c4ccccc4)cs3)C[C@@H]2CCO)CC1 ZINC000019337068 556738762 /nfs/dbraw/zinc/73/87/62/556738762.db2.gz JCYQSDAEJATOLS-QFIPXVFZSA-N 2 2 428.646 3.552 50 0 IHAALP CC(C)[NH+]1CCC(N2CC[N@@H+](Cc3nc(-c4ccccc4)cs3)C[C@@H]2CCO)CC1 ZINC000019337068 556738764 /nfs/dbraw/zinc/73/87/64/556738764.db2.gz JCYQSDAEJATOLS-QFIPXVFZSA-N 2 2 428.646 3.552 50 0 IHAALP COc1cc(C[NH2+]C[C@@H](O)C[NH+]2CCCC2)ccc1OCc1ccc(Br)cc1 ZINC000048314619 557064775 /nfs/dbraw/zinc/06/47/75/557064775.db2.gz FUMQTOHXAHTTQX-HXUWFJFHSA-N 2 2 449.389 3.583 50 0 IHAALP CCOc1ccc(N2C(=O)C[C@H]([NH2+]CCC[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100981066 557280547 /nfs/dbraw/zinc/28/05/47/557280547.db2.gz RDGCKXWYERWUKS-VWLOTQADSA-N 2 2 449.595 3.652 50 0 IHAALP CC(C)[NH+]1CCC(CC(=O)N2CC[C@@]3(C2)[NH2+]Cc2ccccc2NC3=NC(C)(C)C)CC1 ZINC000065266020 569127448 /nfs/dbraw/zinc/12/74/48/569127448.db2.gz HJVNSPDTPWOAMX-SANMLTNESA-N 2 2 439.648 3.690 50 0 IHAALP CN([C@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170690733 569195790 /nfs/dbraw/zinc/19/57/90/569195790.db2.gz NISHWYGBUXMQHC-OALUTQOASA-N 2 2 447.567 3.663 50 0 IHAALP CN([C@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170690733 569195792 /nfs/dbraw/zinc/19/57/92/569195792.db2.gz NISHWYGBUXMQHC-OALUTQOASA-N 2 2 447.567 3.663 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)c1 ZINC000020241354 569357877 /nfs/dbraw/zinc/35/78/77/569357877.db2.gz JBHCMNNNKJNDTL-AMSUJESPSA-N 2 2 443.632 3.808 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)c1 ZINC000020241354 569357878 /nfs/dbraw/zinc/35/78/78/569357878.db2.gz JBHCMNNNKJNDTL-AMSUJESPSA-N 2 2 443.632 3.808 50 0 IHAALP Cc1cc(N2CCN(c3nc(N4CCOCC4)[nH+]c4ccccc43)CC2)c2ccccc2[nH+]1 ZINC000004258710 132271460 /nfs/dbraw/zinc/27/14/60/132271460.db2.gz LESDLCWOPPOKFO-UHFFFAOYSA-N 2 2 440.551 3.650 50 0 IHAALP Cc1nc(C[N@@H+](C)Cc2cccc(OC[C@@H](O)C[NH+]3CCc4ccccc4C3)c2)cs1 ZINC000012703342 526842595 /nfs/dbraw/zinc/84/25/95/526842595.db2.gz FGZFLVJMGXEIHT-DEOSSOPVSA-N 2 2 437.609 3.882 50 0 IHAALP Cc1nc(C[N@H+](C)Cc2cccc(OC[C@@H](O)C[NH+]3CCc4ccccc4C3)c2)cs1 ZINC000012703342 526842597 /nfs/dbraw/zinc/84/25/97/526842597.db2.gz FGZFLVJMGXEIHT-DEOSSOPVSA-N 2 2 437.609 3.882 50 0 IHAALP Cc1nc(C[NH+](C)Cc2cccc(OC[C@@H](O)C[N@@H+]3CCc4ccccc4C3)c2)cs1 ZINC000012703342 526842606 /nfs/dbraw/zinc/84/26/06/526842606.db2.gz FGZFLVJMGXEIHT-DEOSSOPVSA-N 2 2 437.609 3.882 50 0 IHAALP Cc1nc(C[NH+](C)Cc2cccc(OC[C@@H](O)C[N@H+]3CCc4ccccc4C3)c2)cs1 ZINC000012703342 526842611 /nfs/dbraw/zinc/84/26/11/526842611.db2.gz FGZFLVJMGXEIHT-DEOSSOPVSA-N 2 2 437.609 3.882 50 0 IHAALP COCC[N@@H+](Cc1cnc(SC)nc1)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011816305 556358686 /nfs/dbraw/zinc/35/86/86/556358686.db2.gz FHKDYRXWCUZBPA-LJQANCHMSA-N 2 2 426.630 3.526 50 0 IHAALP COCC[N@H+](Cc1cnc(SC)nc1)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011816305 556358691 /nfs/dbraw/zinc/35/86/91/556358691.db2.gz FHKDYRXWCUZBPA-LJQANCHMSA-N 2 2 426.630 3.526 50 0 IHAALP COCC[NH+](Cc1cnc(SC)nc1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011816305 556358694 /nfs/dbraw/zinc/35/86/94/556358694.db2.gz FHKDYRXWCUZBPA-LJQANCHMSA-N 2 2 426.630 3.526 50 0 IHAALP COCC[NH+](Cc1cnc(SC)nc1)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011816305 556358696 /nfs/dbraw/zinc/35/86/96/556358696.db2.gz FHKDYRXWCUZBPA-LJQANCHMSA-N 2 2 426.630 3.526 50 0 IHAALP O=C(c1nc2ccccn2c1C[NH2+][C@@H](CCn1cc[nH+]c1)c1ccccc1)N1CCCC1 ZINC000011819167 556360902 /nfs/dbraw/zinc/36/09/02/556360902.db2.gz UIKIQPAEPWFVOY-NRFANRHFSA-N 2 2 428.540 3.688 50 0 IHAALP COc1ccc(C[N@H+](C)Cc2nccs2)cc1OC[C@@H](O)C[NH+](C)Cc1ccccc1 ZINC000055152983 556736316 /nfs/dbraw/zinc/73/63/16/556736316.db2.gz WCBCLKBNJJTPID-NRFANRHFSA-N 2 2 441.597 3.655 50 0 IHAALP COc1ccc(C[N@@H+](C)Cc2nccs2)cc1OC[C@@H](O)C[NH+](C)Cc1ccccc1 ZINC000055152983 556736320 /nfs/dbraw/zinc/73/63/20/556736320.db2.gz WCBCLKBNJJTPID-NRFANRHFSA-N 2 2 441.597 3.655 50 0 IHAALP COc1ccc(C[NH+](C)Cc2nccs2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000055152983 556736323 /nfs/dbraw/zinc/73/63/23/556736323.db2.gz WCBCLKBNJJTPID-NRFANRHFSA-N 2 2 441.597 3.655 50 0 IHAALP COc1ccc(C[NH+](C)Cc2nccs2)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000055152983 556736325 /nfs/dbraw/zinc/73/63/25/556736325.db2.gz WCBCLKBNJJTPID-NRFANRHFSA-N 2 2 441.597 3.655 50 0 IHAALP CCOc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4[nH+]cc(C)c(OC)c4C)CC3)c2c1 ZINC000020177558 556995659 /nfs/dbraw/zinc/99/56/59/556995659.db2.gz OSWUNLUQQHBTEL-UHFFFAOYSA-N 2 2 437.540 3.530 50 0 IHAALP c1cc2cc(c1)OCCOCCOCCOc1cccc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2 ZINC000095099916 557156071 /nfs/dbraw/zinc/15/60/71/557156071.db2.gz PRVQLIQFJVFWJA-CLJLJLNGSA-N 2 2 440.584 3.682 50 0 IHAALP CC1=C[C@H](C)C(COC(=O)C[NH+]2CCCCC2)(COC(=O)C[NH+]2CCCCC2)[C@@H](C)C1 ZINC000004201051 569460920 /nfs/dbraw/zinc/46/09/20/569460920.db2.gz ZHWAMRJQVFCPPU-VXKWHMMOSA-N 2 2 434.621 3.653 50 0 IHAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2cccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011816384 132340512 /nfs/dbraw/zinc/34/05/12/132340512.db2.gz RUYKFXLACWGTHK-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@@H]1CCC[N@H+](Cc2cccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011816384 132340513 /nfs/dbraw/zinc/34/05/13/132340513.db2.gz RUYKFXLACWGTHK-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP CN(C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)C[NH+](C)Cc1cccnc1 ZINC000012434872 522420281 /nfs/dbraw/zinc/42/02/81/522420281.db2.gz QOBXFQHGZIZROS-QFIPXVFZSA-N 2 2 429.008 3.580 50 0 IHAALP CN(C[C@@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1)C(=O)C[NH+](C)Cc1cccnc1 ZINC000012434872 522420290 /nfs/dbraw/zinc/42/02/90/522420290.db2.gz QOBXFQHGZIZROS-QFIPXVFZSA-N 2 2 429.008 3.580 50 0 IHAALP CN(C[C@@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1)C(=O)C[N@H+](C)Cc1cccnc1 ZINC000012434872 522420300 /nfs/dbraw/zinc/42/03/00/522420300.db2.gz QOBXFQHGZIZROS-QFIPXVFZSA-N 2 2 429.008 3.580 50 0 IHAALP CN(C[C@@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1)C(=O)C[N@@H+](C)Cc1cccnc1 ZINC000012434872 522420310 /nfs/dbraw/zinc/42/03/10/522420310.db2.gz QOBXFQHGZIZROS-QFIPXVFZSA-N 2 2 429.008 3.580 50 0 IHAALP C[NH+]1CCC([N@@H+]2CCC[C@H](NC(=O)c3cccc4c3C(=O)c3cc(Cl)ccc3-4)C2)CC1 ZINC000012594846 523771237 /nfs/dbraw/zinc/77/12/37/523771237.db2.gz MVVUBVPCFJMPAZ-KRWDZBQOSA-N 2 2 437.971 3.840 50 0 IHAALP C[NH+]1CCC([N@H+]2CCC[C@H](NC(=O)c3cccc4c3C(=O)c3cc(Cl)ccc3-4)C2)CC1 ZINC000012594846 523771248 /nfs/dbraw/zinc/77/12/48/523771248.db2.gz MVVUBVPCFJMPAZ-KRWDZBQOSA-N 2 2 437.971 3.840 50 0 IHAALP CC[C@@H]1C[N@H+](CC(=O)N[C@@H](CCn2cc[nH+]c2)c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000011882460 556373709 /nfs/dbraw/zinc/37/37/09/556373709.db2.gz ZPTQZFPBKZKEIH-VWNXMTODSA-N 2 2 448.567 3.813 50 0 IHAALP CC[C@@H]1C[N@@H+](CC(=O)N[C@@H](CCn2cc[nH+]c2)c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000011882460 556373711 /nfs/dbraw/zinc/37/37/11/556373711.db2.gz ZPTQZFPBKZKEIH-VWNXMTODSA-N 2 2 448.567 3.813 50 0 IHAALP C[C@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2ccccc2c1 ZINC000012995984 556431111 /nfs/dbraw/zinc/43/11/11/556431111.db2.gz HUGGWOZMRPIHLO-IBGZPJMESA-N 2 2 431.536 3.564 50 0 IHAALP O=c1c(C[NH2+]CCC[NH+]2CCOCC2)cc2ccc(F)cc2n1Cc1ccccc1Cl ZINC000014972324 556467419 /nfs/dbraw/zinc/46/74/19/556467419.db2.gz IPIJPIPYYNFEPE-UHFFFAOYSA-N 2 2 443.950 3.654 50 0 IHAALP Cc1cccc(-c2c[nH]c([C@@H]3CCC[N@@H+]3CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)c1 ZINC000072308655 556565544 /nfs/dbraw/zinc/56/55/44/556565544.db2.gz PTRSAVJLTUNFPU-QHCPKHFHSA-N 2 2 444.583 3.656 50 0 IHAALP Cc1cccc(-c2c[nH]c([C@@H]3CCC[N@H+]3CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)c1 ZINC000072308655 556565546 /nfs/dbraw/zinc/56/55/46/556565546.db2.gz PTRSAVJLTUNFPU-QHCPKHFHSA-N 2 2 444.583 3.656 50 0 IHAALP COc1ccc(CN2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)CCC2=O)cc1 ZINC000299757230 568755504 /nfs/dbraw/zinc/75/55/04/568755504.db2.gz JVHUZTZPABSQLB-UHFFFAOYSA-N 2 2 427.614 3.977 50 0 IHAALP COc1ccc(CN2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)CCC2=O)cc1 ZINC000299757230 568755506 /nfs/dbraw/zinc/75/55/06/568755506.db2.gz JVHUZTZPABSQLB-UHFFFAOYSA-N 2 2 427.614 3.977 50 0 IHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000299787165 568757522 /nfs/dbraw/zinc/75/75/22/568757522.db2.gz PDXHOJOYKFSZJI-LADGPHEKSA-N 2 2 439.575 3.792 50 0 IHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000299787165 568757523 /nfs/dbraw/zinc/75/75/23/568757523.db2.gz PDXHOJOYKFSZJI-LADGPHEKSA-N 2 2 439.575 3.792 50 0 IHAALP Cc1cc(C)c(-n2nnnc2C2([NH2+]CCc3c[nH]c4ccccc34)CC[NH+](C)CC2)c(C)c1 ZINC000575443588 568869498 /nfs/dbraw/zinc/86/94/98/568869498.db2.gz DISFMZYVMFTJPQ-UHFFFAOYSA-N 2 2 443.599 3.822 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000036340369 569078811 /nfs/dbraw/zinc/07/88/11/569078811.db2.gz YVVPAWNERUNHQA-QHCPKHFHSA-N 2 2 434.559 3.549 50 0 IHAALP C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000008726297 569472276 /nfs/dbraw/zinc/47/22/76/569472276.db2.gz JXXCWRCDPROSNO-ZJSXRUAMSA-N 2 2 449.595 3.718 50 0 IHAALP C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000008726297 569472277 /nfs/dbraw/zinc/47/22/77/569472277.db2.gz JXXCWRCDPROSNO-ZJSXRUAMSA-N 2 2 449.595 3.718 50 0 IHAALP COc1ccccc1N1CCN([C@@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000020783519 524559057 /nfs/dbraw/zinc/55/90/57/524559057.db2.gz OMLGGWJNXAOUHY-AREMUKBSSA-N 2 2 448.655 3.946 50 0 IHAALP COc1ccccc1N1CCN([C@@H]2CCC[N@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000020783519 524559063 /nfs/dbraw/zinc/55/90/63/524559063.db2.gz OMLGGWJNXAOUHY-AREMUKBSSA-N 2 2 448.655 3.946 50 0 IHAALP C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@H+](Cc2ccsc2)CC3)CC1 ZINC000034755777 555901006 /nfs/dbraw/zinc/90/10/06/555901006.db2.gz DPTUCAMCENGZEX-UHFFFAOYSA-N 2 2 439.560 3.780 50 0 IHAALP C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@@H+](Cc2ccsc2)CC3)CC1 ZINC000034755777 555901010 /nfs/dbraw/zinc/90/10/10/555901010.db2.gz DPTUCAMCENGZEX-UHFFFAOYSA-N 2 2 439.560 3.780 50 0 IHAALP COCC[N@@H+](Cc1cnc(N(C)C)s1)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011879292 556371731 /nfs/dbraw/zinc/37/17/31/556371731.db2.gz LNPXDUNWPGZTPK-IBGZPJMESA-N 2 2 428.646 3.537 50 0 IHAALP COCC[N@H+](Cc1cnc(N(C)C)s1)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011879292 556371732 /nfs/dbraw/zinc/37/17/32/556371732.db2.gz LNPXDUNWPGZTPK-IBGZPJMESA-N 2 2 428.646 3.537 50 0 IHAALP COCC[NH+](Cc1cnc(N(C)C)s1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011879292 556371733 /nfs/dbraw/zinc/37/17/33/556371733.db2.gz LNPXDUNWPGZTPK-IBGZPJMESA-N 2 2 428.646 3.537 50 0 IHAALP COCC[NH+](Cc1cnc(N(C)C)s1)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011879292 556371734 /nfs/dbraw/zinc/37/17/34/556371734.db2.gz LNPXDUNWPGZTPK-IBGZPJMESA-N 2 2 428.646 3.537 50 0 IHAALP CCc1[nH]c(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(C)[nH+]1 ZINC000015076461 556499228 /nfs/dbraw/zinc/49/92/28/556499228.db2.gz GOYZXDDOWMFECU-SFHVURJKSA-N 2 2 428.577 3.606 50 0 IHAALP CCc1[nH]c(C[N@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(C)[nH+]1 ZINC000015076461 556499231 /nfs/dbraw/zinc/49/92/31/556499231.db2.gz GOYZXDDOWMFECU-SFHVURJKSA-N 2 2 428.577 3.606 50 0 IHAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019148672 556707224 /nfs/dbraw/zinc/70/72/24/556707224.db2.gz QTGNNFIWGVXBJC-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@@H]1CCC[N@H+](Cc2cc(F)ccc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019148672 556707228 /nfs/dbraw/zinc/70/72/28/556707228.db2.gz QTGNNFIWGVXBJC-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP O=C([C@H]1CC12CC[NH+](Cc1ccc(O)cc1)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000299761867 568755999 /nfs/dbraw/zinc/75/59/99/568755999.db2.gz YTLPCQCGZUWKFC-QBHGEWLWSA-N 2 2 445.607 3.852 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000222018729 568885067 /nfs/dbraw/zinc/88/50/67/568885067.db2.gz ZDXUAGUOJWLTHN-NHCUHLMSSA-N 2 2 430.593 3.649 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000222018729 568885068 /nfs/dbraw/zinc/88/50/68/568885068.db2.gz ZDXUAGUOJWLTHN-NHCUHLMSSA-N 2 2 430.593 3.649 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000036340170 569078617 /nfs/dbraw/zinc/07/86/17/569078617.db2.gz HGWYWHHXQADGRP-XMMPIXPASA-N 2 2 434.559 3.549 50 0 IHAALP CC(C)[NH+]1CCC(CC(=O)N2CC[C@]3(C2)[NH2+]Cc2ccccc2NC3=NC(C)(C)C)CC1 ZINC000065266019 569127425 /nfs/dbraw/zinc/12/74/25/569127425.db2.gz HJVNSPDTPWOAMX-AREMUKBSSA-N 2 2 439.648 3.690 50 0 IHAALP CN([C@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170690729 569195837 /nfs/dbraw/zinc/19/58/37/569195837.db2.gz NISHWYGBUXMQHC-MOPGFXCFSA-N 2 2 447.567 3.663 50 0 IHAALP CN([C@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170690729 569195838 /nfs/dbraw/zinc/19/58/38/569195838.db2.gz NISHWYGBUXMQHC-MOPGFXCFSA-N 2 2 447.567 3.663 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000095446469 569367388 /nfs/dbraw/zinc/36/73/88/569367388.db2.gz ZDXUAGUOJWLTHN-SFTDATJTSA-N 2 2 430.593 3.649 50 0 IHAALP CN(C(=O)Nc1ccc2c(c1)OCCCO2)[C@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000095446469 569367389 /nfs/dbraw/zinc/36/73/89/569367389.db2.gz ZDXUAGUOJWLTHN-SFTDATJTSA-N 2 2 430.593 3.649 50 0 IHAALP CC(C)N(C(=O)C[N@H+](C[C@H]1CCC[NH+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979974 569377890 /nfs/dbraw/zinc/37/78/90/569377890.db2.gz HSGKHKSLMUKHDU-QHCPKHFHSA-N 2 2 438.701 3.700 50 0 IHAALP CC(C)N(C(=O)C[N@@H+](C[C@H]1CCC[NH+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979974 569377891 /nfs/dbraw/zinc/37/78/91/569377891.db2.gz HSGKHKSLMUKHDU-QHCPKHFHSA-N 2 2 438.701 3.700 50 0 IHAALP CC(C)N(C(=O)C[NH+](C[C@H]1CCC[N@H+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979974 569377892 /nfs/dbraw/zinc/37/78/92/569377892.db2.gz HSGKHKSLMUKHDU-QHCPKHFHSA-N 2 2 438.701 3.700 50 0 IHAALP CC(C)N(C(=O)C[NH+](C[C@H]1CCC[N@@H+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979974 569377893 /nfs/dbraw/zinc/37/78/93/569377893.db2.gz HSGKHKSLMUKHDU-QHCPKHFHSA-N 2 2 438.701 3.700 50 0 IHAALP CC(C)[C@H]([NH2+]CC(=O)N1CC[NH+](Cc2cccs2)CC1)c1ccc2c(c1)OCCCO2 ZINC000008747854 569473188 /nfs/dbraw/zinc/47/31/88/569473188.db2.gz FERHEOMQNHOSMA-DEOSSOPVSA-N 2 2 443.613 3.541 50 0 IHAALP C[NH2+][C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH+]c(C)n4C(C)C)n3)cc2)C1 ZINC000035262051 522503175 /nfs/dbraw/zinc/50/31/75/522503175.db2.gz NTSDIJMNXYJJNG-SFHVURJKSA-N 2 2 437.523 3.546 50 0 IHAALP CC[C@@H](NC(=O)C1CC[NH+](C2CC[NH+](Cc3cccc(C)n3)CC2)CC1)c1ccncc1 ZINC000012434445 522668294 /nfs/dbraw/zinc/66/82/94/522668294.db2.gz IHUPPXZGGBSHCN-RUZDIDTESA-N 2 2 435.616 3.729 50 0 IHAALP c1ccc(C[N@@H+]2CCO[C@H](CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)C2)cc1 ZINC000012512774 526469381 /nfs/dbraw/zinc/46/93/81/526469381.db2.gz ZFYLMEGZRWUSRM-QHCPKHFHSA-N 2 2 449.624 3.856 50 0 IHAALP c1ccc(C[N@H+]2CCO[C@H](CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)C2)cc1 ZINC000012512774 526469387 /nfs/dbraw/zinc/46/93/87/526469387.db2.gz ZFYLMEGZRWUSRM-QHCPKHFHSA-N 2 2 449.624 3.856 50 0 IHAALP Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)[C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013114856 556467559 /nfs/dbraw/zinc/46/75/59/556467559.db2.gz VSAJWMYBECEFSF-QHCPKHFHSA-N 2 2 445.611 3.654 50 0 IHAALP Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)[C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013114856 556467561 /nfs/dbraw/zinc/46/75/61/556467561.db2.gz VSAJWMYBECEFSF-QHCPKHFHSA-N 2 2 445.611 3.654 50 0 IHAALP Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cn2)cc1 ZINC000032995885 556611386 /nfs/dbraw/zinc/61/13/86/556611386.db2.gz UZGLWSBPUHATGA-UHFFFAOYSA-N 2 2 447.627 3.747 50 0 IHAALP Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cn2)cc1 ZINC000032995885 556611389 /nfs/dbraw/zinc/61/13/89/556611389.db2.gz UZGLWSBPUHATGA-UHFFFAOYSA-N 2 2 447.627 3.747 50 0 IHAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1noc2c1CCc1sccc1-2 ZINC000015733278 568815681 /nfs/dbraw/zinc/81/56/81/568815681.db2.gz RKYRKIPKAPLLJK-UHFFFAOYSA-N 2 2 428.602 3.572 50 0 IHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1cccc(F)c1 ZINC000036340702 569078924 /nfs/dbraw/zinc/07/89/24/569078924.db2.gz KFIGIPRTKUBFEX-XMMPIXPASA-N 2 2 448.586 3.803 50 0 IHAALP c1cnc2c(c1)cccc2C[N@H+]1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020913526 526543295 /nfs/dbraw/zinc/54/32/95/526543295.db2.gz ZMPAYUWWKLNPQM-XMMPIXPASA-N 2 2 444.579 3.746 50 0 IHAALP c1cnc2c(c1)cccc2C[N@@H+]1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020913526 526543297 /nfs/dbraw/zinc/54/32/97/526543297.db2.gz ZMPAYUWWKLNPQM-XMMPIXPASA-N 2 2 444.579 3.746 50 0 IHAALP O=C([C@H]1CC12CC[NH+](Cc1c(F)cccc1F)CC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014886098 556455472 /nfs/dbraw/zinc/45/54/72/556455472.db2.gz BLOBIDJPPGVDSH-JOCHJYFZSA-N 2 2 439.550 3.911 50 0 IHAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000016488165 556611931 /nfs/dbraw/zinc/61/19/31/556611931.db2.gz HGHVERPRLQGGQW-UHFFFAOYSA-N 2 2 449.389 3.849 50 0 IHAALP Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC[C@H]([NH+]2CCN(c3ccccc3)CC2)C1 ZINC000055310544 556740152 /nfs/dbraw/zinc/74/01/52/556740152.db2.gz KZKKXIJAPPAMKB-QHCPKHFHSA-N 2 2 431.584 3.548 50 0 IHAALP CC(C)[N@H+](Cc1nccn1C)Cc1cccc(OC[C@H](O)C[NH+]2CCc3ccccc3C2)c1 ZINC000011663926 557258622 /nfs/dbraw/zinc/25/86/22/557258622.db2.gz DKOQHFRKOQNOGJ-RUZDIDTESA-N 2 2 448.611 3.629 50 0 IHAALP CC(C)[N@@H+](Cc1nccn1C)Cc1cccc(OC[C@H](O)C[NH+]2CCc3ccccc3C2)c1 ZINC000011663926 557258627 /nfs/dbraw/zinc/25/86/27/557258627.db2.gz DKOQHFRKOQNOGJ-RUZDIDTESA-N 2 2 448.611 3.629 50 0 IHAALP CC(C)[NH+](Cc1nccn1C)Cc1cccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000011663926 557258630 /nfs/dbraw/zinc/25/86/30/557258630.db2.gz DKOQHFRKOQNOGJ-RUZDIDTESA-N 2 2 448.611 3.629 50 0 IHAALP CC(C)[NH+](Cc1nccn1C)Cc1cccc(OC[C@H](O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000011663926 557258632 /nfs/dbraw/zinc/25/86/32/557258632.db2.gz DKOQHFRKOQNOGJ-RUZDIDTESA-N 2 2 448.611 3.629 50 0 IHAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(C)cc2)CC1 ZINC000036340663 569079003 /nfs/dbraw/zinc/07/90/03/569079003.db2.gz RDROBFIDUQXCSZ-QHCPKHFHSA-N 2 2 440.632 3.546 50 0 IHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1ccc(C)cc1 ZINC000036340626 569079007 /nfs/dbraw/zinc/07/90/07/569079007.db2.gz YYMYTBRNYITPSL-VWLOTQADSA-N 2 2 444.623 3.972 50 0 IHAALP CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000065244914 569121728 /nfs/dbraw/zinc/12/17/28/569121728.db2.gz SPEMXOVPDVJQFC-FGZHOGPDSA-N 2 2 442.652 3.630 50 0 IHAALP CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000065244914 569121730 /nfs/dbraw/zinc/12/17/30/569121730.db2.gz SPEMXOVPDVJQFC-FGZHOGPDSA-N 2 2 442.652 3.630 50 0 IHAALP CCOC(=O)c1c(NC(=O)C[NH2+][C@@H]2CCCc3ccccc32)sc2c1CC[N@H+](CC)C2 ZINC000003328003 569446326 /nfs/dbraw/zinc/44/63/26/569446326.db2.gz VGGQRXMSVHYCNO-LJQANCHMSA-N 2 2 441.597 3.909 50 0 IHAALP CCOC(=O)c1c(NC(=O)C[NH2+][C@@H]2CCCc3ccccc32)sc2c1CC[N@@H+](CC)C2 ZINC000003328003 569446327 /nfs/dbraw/zinc/44/63/27/569446327.db2.gz VGGQRXMSVHYCNO-LJQANCHMSA-N 2 2 441.597 3.909 50 0 IHAALP CC[N@@H+](Cc1cnc(N2CCOCC2)s1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011879264 556371753 /nfs/dbraw/zinc/37/17/53/556371753.db2.gz VXCBPMAKFILNEV-NRFANRHFSA-N 2 2 446.636 3.895 50 0 IHAALP CC[N@H+](Cc1cnc(N2CCOCC2)s1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011879264 556371755 /nfs/dbraw/zinc/37/17/55/556371755.db2.gz VXCBPMAKFILNEV-NRFANRHFSA-N 2 2 446.636 3.895 50 0 IHAALP CC[NH+](Cc1cnc(N2CCOCC2)s1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000011879264 556371756 /nfs/dbraw/zinc/37/17/56/556371756.db2.gz VXCBPMAKFILNEV-NRFANRHFSA-N 2 2 446.636 3.895 50 0 IHAALP CC[NH+](Cc1cnc(N2CCOCC2)s1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000011879264 556371758 /nfs/dbraw/zinc/37/17/58/556371758.db2.gz VXCBPMAKFILNEV-NRFANRHFSA-N 2 2 446.636 3.895 50 0 IHAALP c1ccc(CCC[N@@H+]2CCOc3ccc(C[NH+]4CCN(c5ncccn5)CC4)cc3C2)cc1 ZINC000014969175 556466465 /nfs/dbraw/zinc/46/64/65/556466465.db2.gz JZFLIJDRECBZDI-UHFFFAOYSA-N 2 2 443.595 3.626 50 0 IHAALP c1ccc(CCC[N@H+]2CCOc3ccc(C[NH+]4CCN(c5ncccn5)CC4)cc3C2)cc1 ZINC000014969175 556466468 /nfs/dbraw/zinc/46/64/68/556466468.db2.gz JZFLIJDRECBZDI-UHFFFAOYSA-N 2 2 443.595 3.626 50 0 IHAALP C[N@H+](Cc1ccc(OC2CCN(C(=O)Cc3ccsc3)CC2)cc1)C1CC[NH+](C)CC1 ZINC000015003120 556480452 /nfs/dbraw/zinc/48/04/52/556480452.db2.gz PLTYMROHVTVPKK-UHFFFAOYSA-N 2 2 441.641 3.887 50 0 IHAALP C[N@@H+](Cc1ccc(OC2CCN(C(=O)Cc3ccsc3)CC2)cc1)C1CC[NH+](C)CC1 ZINC000015003120 556480456 /nfs/dbraw/zinc/48/04/56/556480456.db2.gz PLTYMROHVTVPKK-UHFFFAOYSA-N 2 2 441.641 3.887 50 0 IHAALP COc1cccc(C[NH+]2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000004679689 556874391 /nfs/dbraw/zinc/87/43/91/556874391.db2.gz XUNDZRPESBTRHN-UXBLZVDNSA-N 2 2 433.596 3.765 50 0 IHAALP O=C(C1CC[NH+](Cc2nc3ccccc3[nH]2)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000044443543 568752507 /nfs/dbraw/zinc/75/25/07/568752507.db2.gz QJOFVSRXSUFCBC-RMKNXTFCSA-N 2 2 443.595 3.633 50 0 IHAALP Cc1cccc(C)c1OC1CC[NH+](CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000084225266 568796251 /nfs/dbraw/zinc/79/62/51/568796251.db2.gz OLSVVRIFJUOOTE-UHFFFAOYSA-N 2 2 437.584 3.618 50 0 IHAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(C)cc2)CC1 ZINC000036340661 569078956 /nfs/dbraw/zinc/07/89/56/569078956.db2.gz RDROBFIDUQXCSZ-HSZRJFAPSA-N 2 2 440.632 3.546 50 0 IHAALP C[NH+]1CCN(c2cc(C[NH2+]Cc3cc(Cl)ccc3OCc3cccnc3)ccn2)CC1 ZINC000095350421 569361901 /nfs/dbraw/zinc/36/19/01/569361901.db2.gz LLKKXYJVGKIRRJ-UHFFFAOYSA-N 2 2 437.975 3.751 50 0 IHAALP O=C(c1nc2ccc(Cl)cn2c1C[NH2+]CCCn1cc[nH+]c1)N1CCc2ccccc2C1 ZINC000011819794 556361964 /nfs/dbraw/zinc/36/19/64/556361964.db2.gz KAEYRHXEBNLWRM-UHFFFAOYSA-N 2 2 448.958 3.563 50 0 IHAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012054911 556393899 /nfs/dbraw/zinc/39/38/99/556393899.db2.gz WHFRBDIHZRVKJC-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012054911 556393900 /nfs/dbraw/zinc/39/39/00/556393900.db2.gz WHFRBDIHZRVKJC-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP COc1cc(-c2nc(C[NH+]3CCN(c4cc(C)[nH+]c(C)c4)CC3)c(C)o2)cc2c1OCO2 ZINC000015077837 556499917 /nfs/dbraw/zinc/49/99/17/556499917.db2.gz QOBHKXDTXYPYJD-UHFFFAOYSA-N 2 2 436.512 3.721 50 0 IHAALP Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)N4CCc5sccc5C4)CC3)CC2)n1 ZINC000011662960 557237830 /nfs/dbraw/zinc/23/78/30/557237830.db2.gz RDHVLOBBGBEZHD-UHFFFAOYSA-N 2 2 438.641 3.713 50 0 IHAALP C[N@H+](CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)Cc1ccccc1N1CCCCC1 ZINC000023804926 557375633 /nfs/dbraw/zinc/37/56/33/557375633.db2.gz VMGFTOOJRPTUEM-UHFFFAOYSA-N 2 2 436.600 3.580 50 0 IHAALP C[N@@H+](CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)Cc1ccccc1N1CCCCC1 ZINC000023804926 557375637 /nfs/dbraw/zinc/37/56/37/557375637.db2.gz VMGFTOOJRPTUEM-UHFFFAOYSA-N 2 2 436.600 3.580 50 0 IHAALP CCn1cc[nH+]c1CN(C)C(=O)c1cc(OC)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012305097 523524256 /nfs/dbraw/zinc/52/42/56/523524256.db2.gz SAHMCVAMJAXTDL-UHFFFAOYSA-N 2 2 440.588 3.970 50 0 IHAALP CCn1cc[nH+]c1CN(C)C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012300614 523526500 /nfs/dbraw/zinc/52/65/00/523526500.db2.gz MQWOHUJPWHTIFC-UHFFFAOYSA-N 2 2 433.556 3.614 50 0 IHAALP COc1ccccc1/C=C/C[N@@H+]1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012373765 524317780 /nfs/dbraw/zinc/31/77/80/524317780.db2.gz VAGTZIHJUILQTO-KXOMFBTKSA-N 2 2 448.611 3.944 50 0 IHAALP COc1ccccc1/C=C/C[N@H+]1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012373765 524317783 /nfs/dbraw/zinc/31/77/83/524317783.db2.gz VAGTZIHJUILQTO-KXOMFBTKSA-N 2 2 448.611 3.944 50 0 IHAALP Cc1cc(N2CCN(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012754138 525075014 /nfs/dbraw/zinc/07/50/14/525075014.db2.gz BPGZZAMWEPBVKQ-UHFFFAOYSA-N 2 2 436.604 3.536 50 0 IHAALP O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012732430 526729890 /nfs/dbraw/zinc/72/98/90/526729890.db2.gz IPBJKKAZFNSJNP-NRFANRHFSA-N 2 2 434.609 3.866 50 0 IHAALP O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000012732430 526729896 /nfs/dbraw/zinc/72/98/96/526729896.db2.gz IPBJKKAZFNSJNP-NRFANRHFSA-N 2 2 434.609 3.866 50 0 IHAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)c(Br)cc1OC1CCCC1 ZINC000004811031 556013197 /nfs/dbraw/zinc/01/31/97/556013197.db2.gz GVOUFOYKBWLJPH-UHFFFAOYSA-N 2 2 427.383 3.591 50 0 IHAALP O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000033071037 556851301 /nfs/dbraw/zinc/85/13/01/556851301.db2.gz IGVXJCFNRBDBKJ-UHFFFAOYSA-N 2 2 445.611 3.850 50 0 IHAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)[nH+]c(C)n2)c1C ZINC000072117423 556898182 /nfs/dbraw/zinc/89/81/82/556898182.db2.gz DSWRAAJTOZPUHC-UHFFFAOYSA-N 2 2 444.461 3.569 50 0 IHAALP CC(=O)c1cc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cs1 ZINC000019939020 556953028 /nfs/dbraw/zinc/95/30/28/556953028.db2.gz PTRGUEZQEVYGLQ-FQEVSTJZSA-N 2 2 440.613 3.687 50 0 IHAALP CC(=O)c1cc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cs1 ZINC000019939020 556953032 /nfs/dbraw/zinc/95/30/32/556953032.db2.gz PTRGUEZQEVYGLQ-FQEVSTJZSA-N 2 2 440.613 3.687 50 0 IHAALP C[NH+](C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccccc1Cl ZINC000299796309 568757986 /nfs/dbraw/zinc/75/79/86/568757986.db2.gz PQPFSJGUFXSFOL-FPOVZHCZSA-N 2 2 435.996 3.892 50 0 IHAALP C[NH+](C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccccc1Cl ZINC000299796309 568757987 /nfs/dbraw/zinc/75/79/87/568757987.db2.gz PQPFSJGUFXSFOL-FPOVZHCZSA-N 2 2 435.996 3.892 50 0 IHAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000065244915 569121608 /nfs/dbraw/zinc/12/16/08/569121608.db2.gz SPEMXOVPDVJQFC-FCHUYYIVSA-N 2 2 442.652 3.630 50 0 IHAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000065244915 569121609 /nfs/dbraw/zinc/12/16/09/569121609.db2.gz SPEMXOVPDVJQFC-FCHUYYIVSA-N 2 2 442.652 3.630 50 0 IHAALP CC(C)N(C(=O)C[N@H+](C[C@@H]1CCC[NH+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979973 569377866 /nfs/dbraw/zinc/37/78/66/569377866.db2.gz HSGKHKSLMUKHDU-HSZRJFAPSA-N 2 2 438.701 3.700 50 0 IHAALP CC(C)N(C(=O)C[N@@H+](C[C@@H]1CCC[NH+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979973 569377867 /nfs/dbraw/zinc/37/78/67/569377867.db2.gz HSGKHKSLMUKHDU-HSZRJFAPSA-N 2 2 438.701 3.700 50 0 IHAALP CC(C)N(C(=O)C[NH+](C[C@@H]1CCC[N@H+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979973 569377868 /nfs/dbraw/zinc/37/78/68/569377868.db2.gz HSGKHKSLMUKHDU-HSZRJFAPSA-N 2 2 438.701 3.700 50 0 IHAALP CC(C)N(C(=O)C[NH+](C[C@@H]1CCC[N@@H+](CC(=O)N(C(C)C)C(C)C)C1)C(C)C)C(C)C ZINC000095979973 569377869 /nfs/dbraw/zinc/37/78/69/569377869.db2.gz HSGKHKSLMUKHDU-HSZRJFAPSA-N 2 2 438.701 3.700 50 0 IHAALP Cc1cccc(N2CC[NH+](CC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)CC2)c1 ZINC000029801912 569433709 /nfs/dbraw/zinc/43/37/09/569433709.db2.gz TVALCHFFFCZIOG-DEOSSOPVSA-N 2 2 441.019 3.724 50 0 IHAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2)CC1 ZINC000012464362 523767057 /nfs/dbraw/zinc/76/70/57/523767057.db2.gz OFFBZDALZZJXMN-JOCHJYFZSA-N 2 2 443.595 3.828 50 0 IHAALP C[NH+]1CCC([N@H+]2CCC[C@@H](NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2)CC1 ZINC000012464362 523767064 /nfs/dbraw/zinc/76/70/64/523767064.db2.gz OFFBZDALZZJXMN-JOCHJYFZSA-N 2 2 443.595 3.828 50 0 IHAALP C[NH+]1CCC([N@@H+]2CCC[C@H](NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2)CC1 ZINC000012464366 523769636 /nfs/dbraw/zinc/76/96/36/523769636.db2.gz OFFBZDALZZJXMN-QFIPXVFZSA-N 2 2 443.595 3.828 50 0 IHAALP C[NH+]1CCC([N@H+]2CCC[C@H](NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2)CC1 ZINC000012464366 523769645 /nfs/dbraw/zinc/76/96/45/523769645.db2.gz OFFBZDALZZJXMN-QFIPXVFZSA-N 2 2 443.595 3.828 50 0 IHAALP CC(C)CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCC[NH+]2CCCCC2)CC1 ZINC000034906767 555920714 /nfs/dbraw/zinc/92/07/14/555920714.db2.gz RSKVQNONBXFYBE-UHFFFAOYSA-N 2 2 425.621 3.901 50 0 IHAALP CC[N@@H+](Cc1cnc(N2CCOCC2)s1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011879265 556371800 /nfs/dbraw/zinc/37/18/00/556371800.db2.gz VXCBPMAKFILNEV-OAQYLSRUSA-N 2 2 446.636 3.895 50 0 IHAALP CC[N@H+](Cc1cnc(N2CCOCC2)s1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011879265 556371803 /nfs/dbraw/zinc/37/18/03/556371803.db2.gz VXCBPMAKFILNEV-OAQYLSRUSA-N 2 2 446.636 3.895 50 0 IHAALP CC[NH+](Cc1cnc(N2CCOCC2)s1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000011879265 556371807 /nfs/dbraw/zinc/37/18/07/556371807.db2.gz VXCBPMAKFILNEV-OAQYLSRUSA-N 2 2 446.636 3.895 50 0 IHAALP CC[NH+](Cc1cnc(N2CCOCC2)s1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000011879265 556371809 /nfs/dbraw/zinc/37/18/09/556371809.db2.gz VXCBPMAKFILNEV-OAQYLSRUSA-N 2 2 446.636 3.895 50 0 IHAALP CN(CC1CC[NH+](CCc2ccccc2F)CC1)C(=O)c1cnc(C[NH+]2CCCC2)s1 ZINC000014971451 556467082 /nfs/dbraw/zinc/46/70/82/556467082.db2.gz CMFAQDRQASBKPG-UHFFFAOYSA-N 2 2 444.620 3.905 50 0 IHAALP COc1ccc(CN2CC[N@H+](Cc3ccc(C[NH+]4CCCC4)s3)C[C@H]2CCO)cc1C ZINC000104438066 557455305 /nfs/dbraw/zinc/45/53/05/557455305.db2.gz IJNMQTVMEAXFOU-JOCHJYFZSA-N 2 2 443.657 3.730 50 0 IHAALP COc1ccc(CN2CC[N@@H+](Cc3ccc(C[NH+]4CCCC4)s3)C[C@H]2CCO)cc1C ZINC000104438066 557455307 /nfs/dbraw/zinc/45/53/07/557455307.db2.gz IJNMQTVMEAXFOU-JOCHJYFZSA-N 2 2 443.657 3.730 50 0 IHAALP C[NH+](C)CCNC[C@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000239309330 568911105 /nfs/dbraw/zinc/91/11/05/568911105.db2.gz HJMXAOVPXYXKMS-BKMJKUGQSA-N 2 2 438.660 3.894 50 0 IHAALP C[NH+](C)CCNC[C@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000239309330 568911107 /nfs/dbraw/zinc/91/11/07/568911107.db2.gz HJMXAOVPXYXKMS-BKMJKUGQSA-N 2 2 438.660 3.894 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c(Cc2ccc(F)cc2)c(C)[nH+]1 ZINC000036340331 569078634 /nfs/dbraw/zinc/07/86/34/569078634.db2.gz RKMGWLGEJCHGGF-DEOSSOPVSA-N 2 2 434.559 3.549 50 0 IHAALP Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1 ZINC000036340545 569079018 /nfs/dbraw/zinc/07/90/18/569079018.db2.gz JXWDHCVGARXRHH-VWLOTQADSA-N 2 2 430.596 3.718 50 0 IHAALP CCCNc1cc(N2CCC(CCC(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)nc[nH+]1 ZINC000065274094 569128422 /nfs/dbraw/zinc/12/84/22/569128422.db2.gz QBFRJEZZYHICSX-UHFFFAOYSA-N 2 2 442.652 3.772 50 0 IHAALP CCCNc1cc(N2CCC(CCC(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)[nH+]cn1 ZINC000065274094 569128423 /nfs/dbraw/zinc/12/84/23/569128423.db2.gz QBFRJEZZYHICSX-UHFFFAOYSA-N 2 2 442.652 3.772 50 0 IHAALP FC(F)(F)c1cccnc1N1CC[NH+](C2CC[NH+](CCOc3ccccc3)CC2)CC1 ZINC000240104283 569140653 /nfs/dbraw/zinc/14/06/53/569140653.db2.gz UOLZHKIQLXTAIJ-UHFFFAOYSA-N 2 2 434.506 3.766 50 0 IHAALP O=C([C@@H]1Cc2ccccc2C[N@H+]1Cc1ccc(O)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009805373 569568671 /nfs/dbraw/zinc/56/86/71/569568671.db2.gz RRZPZTKOVQDEJR-MHZLTWQESA-N 2 2 441.575 3.664 50 0 IHAALP O=C([C@@H]1Cc2ccccc2C[N@@H+]1Cc1ccc(O)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009805373 569568672 /nfs/dbraw/zinc/56/86/72/569568672.db2.gz RRZPZTKOVQDEJR-MHZLTWQESA-N 2 2 441.575 3.664 50 0 IHAALP CN(C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)C[NH+](C)Cc1cccnc1 ZINC000012434873 522419175 /nfs/dbraw/zinc/41/91/75/522419175.db2.gz QOBXFQHGZIZROS-JOCHJYFZSA-N 2 2 429.008 3.580 50 0 IHAALP CN(C[C@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1)C(=O)C[NH+](C)Cc1cccnc1 ZINC000012434873 522419184 /nfs/dbraw/zinc/41/91/84/522419184.db2.gz QOBXFQHGZIZROS-JOCHJYFZSA-N 2 2 429.008 3.580 50 0 IHAALP CN(C[C@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1)C(=O)C[N@H+](C)Cc1cccnc1 ZINC000012434873 522419197 /nfs/dbraw/zinc/41/91/97/522419197.db2.gz QOBXFQHGZIZROS-JOCHJYFZSA-N 2 2 429.008 3.580 50 0 IHAALP CN(C[C@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1)C(=O)C[N@@H+](C)Cc1cccnc1 ZINC000012434873 522419206 /nfs/dbraw/zinc/41/92/06/522419206.db2.gz QOBXFQHGZIZROS-JOCHJYFZSA-N 2 2 429.008 3.580 50 0 IHAALP COc1ccccc1N1CCN([C@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000020783521 524561303 /nfs/dbraw/zinc/56/13/03/524561303.db2.gz OMLGGWJNXAOUHY-SANMLTNESA-N 2 2 448.655 3.946 50 0 IHAALP COc1ccccc1N1CCN([C@H]2CCC[N@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000020783521 524561306 /nfs/dbraw/zinc/56/13/06/524561306.db2.gz OMLGGWJNXAOUHY-SANMLTNESA-N 2 2 448.655 3.946 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1C[N@H+]1CCN(C2CC[NH+](C(C)C)CC2)[C@@H](CCO)C1 ZINC000020993764 525969649 /nfs/dbraw/zinc/96/96/49/525969649.db2.gz XMYCBSSSVCUQTD-FQEVSTJZSA-N 2 2 433.040 3.871 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1C[N@@H+]1CCN(C2CC[NH+](C(C)C)CC2)[C@@H](CCO)C1 ZINC000020993764 525969655 /nfs/dbraw/zinc/96/96/55/525969655.db2.gz XMYCBSSSVCUQTD-FQEVSTJZSA-N 2 2 433.040 3.871 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1CN1CC[N@@H+](C2CC[NH+](C(C)C)CC2)[C@@H](CCO)C1 ZINC000020993764 525969662 /nfs/dbraw/zinc/96/96/62/525969662.db2.gz XMYCBSSSVCUQTD-FQEVSTJZSA-N 2 2 433.040 3.871 50 0 IHAALP Cc1c2cccc(Cl)c2[nH]c1CN1CC[N@H+](C2CC[NH+](C(C)C)CC2)[C@@H](CCO)C1 ZINC000020993764 525969672 /nfs/dbraw/zinc/96/96/72/525969672.db2.gz XMYCBSSSVCUQTD-FQEVSTJZSA-N 2 2 433.040 3.871 50 0 IHAALP O=C(NCCCn1cc[nH+]c1)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012205280 526290596 /nfs/dbraw/zinc/29/05/96/526290596.db2.gz CGBKTUAVHBRAMX-UHFFFAOYSA-N 2 2 432.568 3.789 50 0 IHAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2c(F)ccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012714098 526553526 /nfs/dbraw/zinc/55/35/26/526553526.db2.gz UZSFGNQUFLPCBE-SFHVURJKSA-N 2 2 446.517 3.840 50 0 IHAALP O=C(CC[C@@H]1CCC[N@H+](Cc2c(F)ccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012714098 526553534 /nfs/dbraw/zinc/55/35/34/526553534.db2.gz UZSFGNQUFLPCBE-SFHVURJKSA-N 2 2 446.517 3.840 50 0 IHAALP COc1cccc([C@@H](NC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c2[nH+]ccn2C)c1 ZINC000028391258 556453460 /nfs/dbraw/zinc/45/34/60/556453460.db2.gz HIKBENFUAUGLFF-HSZRJFAPSA-N 2 2 433.556 3.613 50 0 IHAALP O=C1CC[N@@H+](C2CC[NH+](Cc3c[nH]nc3-c3ccc(-c4ccccc4)cc3)CC2)CCN1 ZINC000019217794 556713071 /nfs/dbraw/zinc/71/30/71/556713071.db2.gz OACPMZLDMOXHMB-UHFFFAOYSA-N 2 2 429.568 3.530 50 0 IHAALP O=C1CC[N@H+](C2CC[NH+](Cc3c[nH]nc3-c3ccc(-c4ccccc4)cc3)CC2)CCN1 ZINC000019217794 556713074 /nfs/dbraw/zinc/71/30/74/556713074.db2.gz OACPMZLDMOXHMB-UHFFFAOYSA-N 2 2 429.568 3.530 50 0 IHAALP Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]CCCn2cc[nH+]c2)C4)cc1 ZINC000067850280 556847286 /nfs/dbraw/zinc/84/72/86/556847286.db2.gz SBRKZXXZWDHGFT-LJQANCHMSA-N 2 2 433.581 3.548 50 0 IHAALP Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C2)cc1 ZINC000033071069 556851242 /nfs/dbraw/zinc/85/12/42/556851242.db2.gz KXKMWYUJPAOCDQ-NRFANRHFSA-N 2 2 431.584 3.726 50 0 IHAALP Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C2)cc1 ZINC000033071069 556851246 /nfs/dbraw/zinc/85/12/46/556851246.db2.gz KXKMWYUJPAOCDQ-NRFANRHFSA-N 2 2 431.584 3.726 50 0 IHAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)[nH+]c(C)n2)c1C ZINC000082230480 557061367 /nfs/dbraw/zinc/06/13/67/557061367.db2.gz JPENQJHYNUEZHH-UHFFFAOYSA-N 2 2 444.461 3.569 50 0 IHAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)cc1 ZINC000036340478 569078947 /nfs/dbraw/zinc/07/89/47/569078947.db2.gz HGHFCJDDGZPPNF-RUZDIDTESA-N 2 2 430.596 3.718 50 0 IHAALP COCc1ccc(C[N@@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)o1 ZINC000012448653 522971268 /nfs/dbraw/zinc/97/12/68/522971268.db2.gz WLRNHCRSLBXLHX-UHFFFAOYSA-N 3 2 426.605 3.629 50 0 IHAALP COCc1ccc(C[N@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)o1 ZINC000012448653 522971289 /nfs/dbraw/zinc/97/12/89/522971289.db2.gz WLRNHCRSLBXLHX-UHFFFAOYSA-N 3 2 426.605 3.629 50 0 IHAALP CC[C@@H](c1nnc(Sc2cc(C)nc3ccccc32)n1CC[NH+]1CCOCC1)[NH+](C)C ZINC000012522948 523129859 /nfs/dbraw/zinc/12/98/59/523129859.db2.gz SIAHGKCOZLROFN-FQEVSTJZSA-N 2 2 440.617 3.631 50 0 IHAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012054915 556393894 /nfs/dbraw/zinc/39/38/94/556393894.db2.gz WHFRBDIHZRVKJC-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012054915 556393895 /nfs/dbraw/zinc/39/38/95/556393895.db2.gz WHFRBDIHZRVKJC-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP O=C([C@@H]1CC12CC[NH+](Cc1c(F)cccc1F)CC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014886101 556455523 /nfs/dbraw/zinc/45/55/23/556455523.db2.gz BLOBIDJPPGVDSH-QFIPXVFZSA-N 2 2 439.550 3.911 50 0 IHAALP COc1ccc2cc(-c3n[nH]cc3C[NH+]3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)ccc2c1 ZINC000015069786 556495113 /nfs/dbraw/zinc/49/51/13/556495113.db2.gz OVPWWGRRATUIHG-LJQANCHMSA-N 2 2 434.584 3.907 50 0 IHAALP COc1ccc2cc(-c3n[nH]cc3C[NH+]3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)ccc2c1 ZINC000015069786 556495116 /nfs/dbraw/zinc/49/51/16/556495116.db2.gz OVPWWGRRATUIHG-LJQANCHMSA-N 2 2 434.584 3.907 50 0 IHAALP CCc1[nH]c(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(C)[nH+]1 ZINC000015076463 556499161 /nfs/dbraw/zinc/49/91/61/556499161.db2.gz GOYZXDDOWMFECU-GOSISDBHSA-N 2 2 428.577 3.606 50 0 IHAALP CCc1[nH]c(C[N@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(C)[nH+]1 ZINC000015076463 556499163 /nfs/dbraw/zinc/49/91/63/556499163.db2.gz GOYZXDDOWMFECU-GOSISDBHSA-N 2 2 428.577 3.606 50 0 IHAALP Cc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cccn1C)C1CC1 ZINC000034836474 556583065 /nfs/dbraw/zinc/58/30/65/556583065.db2.gz XMIXSWVSJYWJDA-UHFFFAOYSA-N 2 2 436.579 3.575 50 0 IHAALP Cc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cccn1C)C1CC1 ZINC000034836474 556583068 /nfs/dbraw/zinc/58/30/68/556583068.db2.gz XMIXSWVSJYWJDA-UHFFFAOYSA-N 2 2 436.579 3.575 50 0 IHAALP C[NH+](C)CCNC[C@@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000019367692 556746438 /nfs/dbraw/zinc/74/64/38/556746438.db2.gz HJMXAOVPXYXKMS-GJZUVCINSA-N 2 2 438.660 3.894 50 0 IHAALP C[NH+](C)CCNC[C@@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000019367692 556746442 /nfs/dbraw/zinc/74/64/42/556746442.db2.gz HJMXAOVPXYXKMS-GJZUVCINSA-N 2 2 438.660 3.894 50 0 IHAALP COc1cc(C[NH2+]C[C@H](O)C[NH+]2CCCC2)ccc1OCc1ccc(Br)cc1 ZINC000048314617 557064721 /nfs/dbraw/zinc/06/47/21/557064721.db2.gz FUMQTOHXAHTTQX-FQEVSTJZSA-N 2 2 449.389 3.583 50 0 IHAALP CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)[N@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000023362420 557088050 /nfs/dbraw/zinc/08/80/50/557088050.db2.gz FCWCFDNLJRHHEH-RSXGOPAZSA-N 2 2 436.644 3.771 50 0 IHAALP CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)[N@@H+](Cc3cccc4ccccc43)C2)CC1 ZINC000023362420 557088052 /nfs/dbraw/zinc/08/80/52/557088052.db2.gz FCWCFDNLJRHHEH-RSXGOPAZSA-N 2 2 436.644 3.771 50 0 IHAALP CC1=C[C@H](C)C(COC(=O)C[NH+]2CCCCC2)(COC(=O)C[NH+]2CCCCC2)[C@H](C)C1 ZINC000004201047 569460933 /nfs/dbraw/zinc/46/09/33/569460933.db2.gz ZHWAMRJQVFCPPU-FCHUYYIVSA-N 2 2 434.621 3.653 50 0 IHAALP O=C(C[NH2+][C@@H](c1cccs1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000008749959 569473324 /nfs/dbraw/zinc/47/33/24/569473324.db2.gz GWMQWUGQVCYKFL-RUZDIDTESA-N 2 2 449.576 3.500 50 0 IHAALP O=C(C[NH2+][C@H](c1cccs1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000008749956 569473372 /nfs/dbraw/zinc/47/33/72/569473372.db2.gz GWMQWUGQVCYKFL-VWLOTQADSA-N 2 2 449.576 3.500 50 0 IHAALP COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000012796486 525412097 /nfs/dbraw/zinc/41/20/97/525412097.db2.gz AYGFGNSZNSXOQQ-GBXCKJPGSA-N 2 2 437.584 3.746 50 0 IHAALP COc1ccc([C@H]2CCC[N@H+]2CC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)c(OC)c1 ZINC000012796486 525412109 /nfs/dbraw/zinc/41/21/09/525412109.db2.gz AYGFGNSZNSXOQQ-GBXCKJPGSA-N 2 2 437.584 3.746 50 0 IHAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc3ccccc3n2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012308881 526553847 /nfs/dbraw/zinc/55/38/47/526553847.db2.gz UDTUBQARCGIMDY-QFIPXVFZSA-N 2 2 443.595 3.971 50 0 IHAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc3ccccc3n2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012308881 526553851 /nfs/dbraw/zinc/55/38/51/526553851.db2.gz UDTUBQARCGIMDY-QFIPXVFZSA-N 2 2 443.595 3.971 50 0 IHAALP O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012732425 526729829 /nfs/dbraw/zinc/72/98/29/526729829.db2.gz IPBJKKAZFNSJNP-OAQYLSRUSA-N 2 2 434.609 3.866 50 0 IHAALP O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000012732425 526729835 /nfs/dbraw/zinc/72/98/35/526729835.db2.gz IPBJKKAZFNSJNP-OAQYLSRUSA-N 2 2 434.609 3.866 50 0 IHAALP Cc1nc(C[N@@H+](C)Cc2cccc(OC[C@H](O)C[NH+]3CCc4ccccc4C3)c2)cs1 ZINC000012703347 526842289 /nfs/dbraw/zinc/84/22/89/526842289.db2.gz FGZFLVJMGXEIHT-XMMPIXPASA-N 2 2 437.609 3.882 50 0 IHAALP Cc1nc(C[N@H+](C)Cc2cccc(OC[C@H](O)C[NH+]3CCc4ccccc4C3)c2)cs1 ZINC000012703347 526842294 /nfs/dbraw/zinc/84/22/94/526842294.db2.gz FGZFLVJMGXEIHT-XMMPIXPASA-N 2 2 437.609 3.882 50 0 IHAALP Cc1nc(C[NH+](C)Cc2cccc(OC[C@H](O)C[N@@H+]3CCc4ccccc4C3)c2)cs1 ZINC000012703347 526842299 /nfs/dbraw/zinc/84/22/99/526842299.db2.gz FGZFLVJMGXEIHT-XMMPIXPASA-N 2 2 437.609 3.882 50 0 IHAALP Cc1nc(C[NH+](C)Cc2cccc(OC[C@H](O)C[N@H+]3CCc4ccccc4C3)c2)cs1 ZINC000012703347 526842306 /nfs/dbraw/zinc/84/23/06/526842306.db2.gz FGZFLVJMGXEIHT-XMMPIXPASA-N 2 2 437.609 3.882 50 0 IHAALP Cc1cccc(-c2c[nH]c([C@H]3CCC[N@@H+]3CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)c1 ZINC000072308656 556565609 /nfs/dbraw/zinc/56/56/09/556565609.db2.gz PTRSAVJLTUNFPU-HSZRJFAPSA-N 2 2 444.583 3.656 50 0 IHAALP Cc1cccc(-c2c[nH]c([C@H]3CCC[N@H+]3CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)c1 ZINC000072308656 556565610 /nfs/dbraw/zinc/56/56/10/556565610.db2.gz PTRSAVJLTUNFPU-HSZRJFAPSA-N 2 2 444.583 3.656 50 0 IHAALP COc1cccc(CN2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]2CCO)c1 ZINC000104625631 568837559 /nfs/dbraw/zinc/83/75/59/568837559.db2.gz CCJIRDXTKSRBMA-JOCHJYFZSA-N 2 2 443.657 3.811 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@H+](C)[C@@H]3CCCC[C@H]3C)CC2)c1 ZINC000036091406 568950679 /nfs/dbraw/zinc/95/06/79/568950679.db2.gz JBHCMNNNKJNDTL-OLUFXSETSA-N 2 2 443.632 3.808 50 0 IHAALP COc1ccc(OC)c(/C=C/C(=O)NCC[NH+]2CCC([N@@H+](C)[C@@H]3CCCC[C@H]3C)CC2)c1 ZINC000036091406 568950680 /nfs/dbraw/zinc/95/06/80/568950680.db2.gz JBHCMNNNKJNDTL-OLUFXSETSA-N 2 2 443.632 3.808 50 0 IHAALP O=C(Cn1c2ccccc2[nH+]c1NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000003324175 569446124 /nfs/dbraw/zinc/44/61/24/569446124.db2.gz JFJXUPBZNLEDSY-UHFFFAOYSA-N 2 2 439.563 3.993 50 0 IHAALP COc1cccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCC([N@@H+]3CCC[C@@H](O)C3)CC2)c1 ZINC000020454807 525728550 /nfs/dbraw/zinc/72/85/50/525728550.db2.gz MLDKYYQTOXJGRI-RUZDIDTESA-N 2 2 446.595 3.969 50 0 IHAALP COc1cccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCC([N@H+]3CCC[C@@H](O)C3)CC2)c1 ZINC000020454807 525728566 /nfs/dbraw/zinc/72/85/66/525728566.db2.gz MLDKYYQTOXJGRI-RUZDIDTESA-N 2 2 446.595 3.969 50 0 IHAALP Clc1ccc(C[N@@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)s1 ZINC000020778742 526943236 /nfs/dbraw/zinc/94/32/36/526943236.db2.gz HMULFZLQQAXACI-GOSISDBHSA-N 2 2 434.005 3.912 50 0 IHAALP Clc1ccc(C[N@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)s1 ZINC000020778742 526943246 /nfs/dbraw/zinc/94/32/46/526943246.db2.gz HMULFZLQQAXACI-GOSISDBHSA-N 2 2 434.005 3.912 50 0 IHAALP O=C(NCC[NH+]1CCCC1)C1CCN(c2[nH+]c3ccccc3n2CCc2ccccc2)CC1 ZINC000034910092 555923058 /nfs/dbraw/zinc/92/30/58/555923058.db2.gz IUERNFUKNWBCBW-UHFFFAOYSA-N 2 2 445.611 3.707 50 0 IHAALP CCCn1cc(C[N@@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)c(C)n1 ZINC000011821184 556362928 /nfs/dbraw/zinc/36/29/28/556362928.db2.gz NKMKFXTVFGCTSR-UHFFFAOYSA-N 3 2 438.664 3.805 50 0 IHAALP CCCn1cc(C[N@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)c(C)n1 ZINC000011821184 556362932 /nfs/dbraw/zinc/36/29/32/556362932.db2.gz NKMKFXTVFGCTSR-UHFFFAOYSA-N 3 2 438.664 3.805 50 0 IHAALP CC[C@H]1C[N@H+](CC(=O)N[C@@H](CCn2cc[nH+]c2)c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000011882461 556373679 /nfs/dbraw/zinc/37/36/79/556373679.db2.gz ZPTQZFPBKZKEIH-UPVQGACJSA-N 2 2 448.567 3.813 50 0 IHAALP CC[C@H]1C[N@@H+](CC(=O)N[C@@H](CCn2cc[nH+]c2)c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000011882461 556373681 /nfs/dbraw/zinc/37/36/81/556373681.db2.gz ZPTQZFPBKZKEIH-UPVQGACJSA-N 2 2 448.567 3.813 50 0 IHAALP CC(C)NC(=O)C1CC[NH+](C2CC[NH+](Cc3cc(C[NH+]4CCCCC4)cs3)CC2)CC1 ZINC000011948070 556380368 /nfs/dbraw/zinc/38/03/68/556380368.db2.gz FJNMPAOLMDGKFW-UHFFFAOYSA-N 3 2 446.705 3.935 50 0 IHAALP CC(=O)c1cc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cs1 ZINC000019939021 556952912 /nfs/dbraw/zinc/95/29/12/556952912.db2.gz PTRGUEZQEVYGLQ-HXUWFJFHSA-N 2 2 440.613 3.687 50 0 IHAALP CC(=O)c1cc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cs1 ZINC000019939021 556952917 /nfs/dbraw/zinc/95/29/17/556952917.db2.gz PTRGUEZQEVYGLQ-HXUWFJFHSA-N 2 2 440.613 3.687 50 0 IHAALP CN(C)C(=O)c1ccc(N2CCC([NH2+]CC[N@@H+]3CCC[C@@H](c4ccccc4)C3)CC2)cc1 ZINC000023362990 557088042 /nfs/dbraw/zinc/08/80/42/557088042.db2.gz PZZWJVCJTUNSNF-XMMPIXPASA-N 2 2 434.628 3.826 50 0 IHAALP CN(C)C(=O)c1ccc(N2CCC([NH2+]CC[N@H+]3CCC[C@@H](c4ccccc4)C3)CC2)cc1 ZINC000023362990 557088044 /nfs/dbraw/zinc/08/80/44/557088044.db2.gz PZZWJVCJTUNSNF-XMMPIXPASA-N 2 2 434.628 3.826 50 0 IHAALP CC(C)[N@H+](Cc1nccn1C)Cc1cccc(OC[C@@H](O)C[NH+]2CCc3ccccc3C2)c1 ZINC000011663927 557258939 /nfs/dbraw/zinc/25/89/39/557258939.db2.gz DKOQHFRKOQNOGJ-VWLOTQADSA-N 2 2 448.611 3.629 50 0 IHAALP CC(C)[N@@H+](Cc1nccn1C)Cc1cccc(OC[C@@H](O)C[NH+]2CCc3ccccc3C2)c1 ZINC000011663927 557258941 /nfs/dbraw/zinc/25/89/41/557258941.db2.gz DKOQHFRKOQNOGJ-VWLOTQADSA-N 2 2 448.611 3.629 50 0 IHAALP CC(C)[NH+](Cc1nccn1C)Cc1cccc(OC[C@@H](O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000011663927 557258945 /nfs/dbraw/zinc/25/89/45/557258945.db2.gz DKOQHFRKOQNOGJ-VWLOTQADSA-N 2 2 448.611 3.629 50 0 IHAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@H](O)c1cccc(Br)c1 ZINC000001157902 562920635 /nfs/dbraw/zinc/92/06/35/562920635.db2.gz BGNXMDRDUPEAQZ-NRFANRHFSA-N 2 2 443.389 3.904 50 0 IHAALP Cn1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc2c1CC[N@H+](Cc1cccc(F)c1)C2 ZINC000065211112 569116454 /nfs/dbraw/zinc/11/64/54/569116454.db2.gz ZFOIRKIBMCJIFW-UHFFFAOYSA-N 2 2 438.591 3.813 50 0 IHAALP Cn1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc2c1CC[N@@H+](Cc1cccc(F)c1)C2 ZINC000065211112 569116455 /nfs/dbraw/zinc/11/64/55/569116455.db2.gz ZFOIRKIBMCJIFW-UHFFFAOYSA-N 2 2 438.591 3.813 50 0 IHAALP Cc1[nH+]c2cc(NC(=O)c3ccc(-c4nnn(C(C)C)n4)cc3)ccc2n1CCC[NH+](C)C ZINC000096231981 569387759 /nfs/dbraw/zinc/38/77/59/569387759.db2.gz WRXRAPPLNYJVJP-UHFFFAOYSA-N 2 2 446.559 3.783 50 0 IHAALP CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)[nH+]c(CCn2cc[nH+]c2C)n3C)cc1 ZINC000009410731 569531398 /nfs/dbraw/zinc/53/13/98/569531398.db2.gz FYGVFINAAMHBRQ-UHFFFAOYSA-N 2 2 430.512 3.922 50 0 IHAALP O=C(CC[C@H]1CCC[N@@H+](Cc2cccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011816385 132340475 /nfs/dbraw/zinc/34/04/75/132340475.db2.gz RUYKFXLACWGTHK-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@H]1CCC[N@H+](Cc2cccc(F)c2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011816385 132340477 /nfs/dbraw/zinc/34/04/77/132340477.db2.gz RUYKFXLACWGTHK-LJQANCHMSA-N 2 2 428.527 3.701 50 0 IHAALP COc1ccc(-n2cc(C[NH2+]CC[N@@H+]3CCC[C@@H](O)C3)c(-c3ccccc3Cl)n2)cc1 ZINC000020534318 523328402 /nfs/dbraw/zinc/32/84/02/523328402.db2.gz SYWSXJJABHATIE-HXUWFJFHSA-N 2 2 440.975 3.748 50 0 IHAALP COc1ccc(-n2cc(C[NH2+]CC[N@H+]3CCC[C@@H](O)C3)c(-c3ccccc3Cl)n2)cc1 ZINC000020534318 523328410 /nfs/dbraw/zinc/32/84/10/523328410.db2.gz SYWSXJJABHATIE-HXUWFJFHSA-N 2 2 440.975 3.748 50 0 IHAALP CC[NH+](CC)[C@@H](CNC(=O)N1CC[NH+](Cc2cccs2)CC1)c1cccc(OC)c1 ZINC000032802486 556364926 /nfs/dbraw/zinc/36/49/26/556364926.db2.gz VFLJLZWMDUHODQ-QFIPXVFZSA-N 2 2 430.618 3.667 50 0 IHAALP C[N@H+](C1CCC1)C1CC[NH+](Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1 ZINC000095698506 557159928 /nfs/dbraw/zinc/15/99/28/557159928.db2.gz VEDWLSHFXVJAPA-UHFFFAOYSA-N 2 2 436.025 3.630 50 0 IHAALP C[N@@H+](C1CCC1)C1CC[NH+](Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1 ZINC000095698506 557159931 /nfs/dbraw/zinc/15/99/31/557159931.db2.gz VEDWLSHFXVJAPA-UHFFFAOYSA-N 2 2 436.025 3.630 50 0 IHAALP Cc1nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c(Cc2ccc(F)cc2)c(C)[nH+]1 ZINC000036340330 569078698 /nfs/dbraw/zinc/07/86/98/569078698.db2.gz RKMGWLGEJCHGGF-XMMPIXPASA-N 2 2 434.559 3.549 50 0 IHAALP C[NH+](C)C[C@@](C)(O)c1ccc2c(c1)C[N@@H+](Cc1cc(C[NH+]3CCCCC3)cs1)CCO2 ZINC000012450574 521856804 /nfs/dbraw/zinc/85/68/04/521856804.db2.gz UDGYIEVVONNMGK-RUZDIDTESA-N 3 2 443.657 3.898 50 0 IHAALP C[NH+](C)C[C@@](C)(O)c1ccc2c(c1)C[N@H+](Cc1cc(C[NH+]3CCCCC3)cs1)CCO2 ZINC000012450574 521856813 /nfs/dbraw/zinc/85/68/13/521856813.db2.gz UDGYIEVVONNMGK-RUZDIDTESA-N 3 2 443.657 3.898 50 0 IHAALP Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]CC[N@@H+]1CCC[C@H](O)C1 ZINC000020454280 525013017 /nfs/dbraw/zinc/01/30/17/525013017.db2.gz PIOMJFZRRLFHMG-FQEVSTJZSA-N 2 2 426.511 3.672 50 0 IHAALP Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]CC[N@H+]1CCC[C@H](O)C1 ZINC000020454280 525013025 /nfs/dbraw/zinc/01/30/25/525013025.db2.gz PIOMJFZRRLFHMG-FQEVSTJZSA-N 2 2 426.511 3.672 50 0 IHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3CCC(C)CC3)cc12 ZINC000020183189 525085480 /nfs/dbraw/zinc/08/54/80/525085480.db2.gz UZLMXEPEOKTQOT-UHFFFAOYSA-N 2 2 441.645 3.788 50 0 IHAALP O=C(NCC[NH+]1CCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021158743 526304212 /nfs/dbraw/zinc/30/42/12/526304212.db2.gz XTSQLMSVPAVAQK-UHFFFAOYSA-N 2 2 449.574 3.652 50 0 IHAALP Clc1ccc(C[N@@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)s1 ZINC000020778746 526944867 /nfs/dbraw/zinc/94/48/67/526944867.db2.gz HMULFZLQQAXACI-SFHVURJKSA-N 2 2 434.005 3.912 50 0 IHAALP Clc1ccc(C[N@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)s1 ZINC000020778746 526944875 /nfs/dbraw/zinc/94/48/75/526944875.db2.gz HMULFZLQQAXACI-SFHVURJKSA-N 2 2 434.005 3.912 50 0 IHAALP O=C(NCc1cccnc1)C1CC[NH+](C2CC[NH+](Cc3cc4ccccc4o3)CC2)CC1 ZINC000011938008 556379615 /nfs/dbraw/zinc/37/96/15/556379615.db2.gz DNZCTDBVZFYUCR-UHFFFAOYSA-N 2 2 432.568 3.821 50 0 IHAALP COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(F)c1 ZINC000019774168 556913511 /nfs/dbraw/zinc/91/35/11/556913511.db2.gz XCFSNCDXNRXXEA-HXUWFJFHSA-N 2 2 440.563 3.570 50 0 IHAALP COc1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c(F)c1 ZINC000019774168 556913512 /nfs/dbraw/zinc/91/35/12/556913512.db2.gz XCFSNCDXNRXXEA-HXUWFJFHSA-N 2 2 440.563 3.570 50 0 IHAALP CCc1nc(C)c(C[N@@H+]2CCC[C@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)[nH]1 ZINC000020137989 556988739 /nfs/dbraw/zinc/98/87/39/556988739.db2.gz NZWCKIYRPBXMNP-HSZRJFAPSA-N 2 2 437.632 3.617 50 0 IHAALP CCc1nc(C)c(C[N@H+]2CCC[C@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)[nH]1 ZINC000020137989 556988742 /nfs/dbraw/zinc/98/87/42/556988742.db2.gz NZWCKIYRPBXMNP-HSZRJFAPSA-N 2 2 437.632 3.617 50 0 IHAALP CCc1[nH]c(C[N@@H+]2CCC[C@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)c(C)[nH+]1 ZINC000020137989 556988745 /nfs/dbraw/zinc/98/87/45/556988745.db2.gz NZWCKIYRPBXMNP-HSZRJFAPSA-N 3 2 437.632 3.617 50 0 IHAALP CCc1[nH]c(C[N@H+]2CCC[C@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)c(C)[nH+]1 ZINC000020137989 556988747 /nfs/dbraw/zinc/98/87/47/556988747.db2.gz NZWCKIYRPBXMNP-HSZRJFAPSA-N 3 2 437.632 3.617 50 0 IHAALP CC1CC[NH+](CCc2[nH+]c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2C)CC1 ZINC000006467797 562946793 /nfs/dbraw/zinc/94/67/93/562946793.db2.gz UGRJTJGRCAXPEK-UHFFFAOYSA-N 2 2 430.549 3.788 50 0 IHAALP FC(F)(F)c1ccc(N2CC[NH+](C3CC[NH+](CCOc4ccccc4)CC3)CC2)nc1 ZINC000252509815 569188483 /nfs/dbraw/zinc/18/84/83/569188483.db2.gz YWEXXNDPCOXXNM-UHFFFAOYSA-N 2 2 434.506 3.766 50 0 IHAALP Cc1cccc(N2CC[NH+](CC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)CC2)c1 ZINC000029801910 569433703 /nfs/dbraw/zinc/43/37/03/569433703.db2.gz TVALCHFFFCZIOG-XMMPIXPASA-N 2 2 441.019 3.724 50 0 IHAALP CC(C)N(Cc1[nH+]ccn1C)C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012430598 519664252 /nfs/dbraw/zinc/66/42/52/519664252.db2.gz IYORKJHGOYKISB-UHFFFAOYSA-N 2 2 447.583 3.909 50 0 IHAALP Cc1ccc(C[N@@H+](C)Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)o1 ZINC000012300649 524390792 /nfs/dbraw/zinc/39/07/92/524390792.db2.gz FSSMYOLLQDCSEL-UHFFFAOYSA-N 2 2 449.599 3.958 50 0 IHAALP Cc1ccc(C[N@H+](C)Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)o1 ZINC000012300649 524390797 /nfs/dbraw/zinc/39/07/97/524390797.db2.gz FSSMYOLLQDCSEL-UHFFFAOYSA-N 2 2 449.599 3.958 50 0 IHAALP O=C(NCc1cc(C2CC2)[nH]n1)C1CC[NH+](C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000012306308 526639439 /nfs/dbraw/zinc/63/94/39/526639439.db2.gz LXVIYTOTZBBWBR-UHFFFAOYSA-N 2 2 449.643 3.713 50 0 IHAALP O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccco3)CC2)C1 ZINC000077370121 556999266 /nfs/dbraw/zinc/99/92/66/556999266.db2.gz SMUOUZVGEZLTNR-HXUWFJFHSA-N 2 2 433.556 3.780 50 0 IHAALP O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccco3)CC2)C1 ZINC000077370121 556999270 /nfs/dbraw/zinc/99/92/70/556999270.db2.gz SMUOUZVGEZLTNR-HXUWFJFHSA-N 2 2 433.556 3.780 50 0 IHAALP COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC[NH+]2CCOCC2)cc1 ZINC000024102731 557137467 /nfs/dbraw/zinc/13/74/67/557137467.db2.gz KVMUAVWRNPDDQB-UHFFFAOYSA-N 2 2 429.524 3.840 50 0 IHAALP O=C([C@@H]1CC12CC[NH+](Cc1ccc(O)cc1)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000299761864 568756006 /nfs/dbraw/zinc/75/60/06/568756006.db2.gz YTLPCQCGZUWKFC-KCROQMHPSA-N 2 2 445.607 3.852 50 0 IHAALP C[NH+](C)CCNC[C@@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000239309249 568911064 /nfs/dbraw/zinc/91/10/64/568911064.db2.gz HJMXAOVPXYXKMS-ATIYNZHBSA-N 2 2 438.660 3.894 50 0 IHAALP C[NH+](C)CCNC[C@@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000239309249 568911066 /nfs/dbraw/zinc/91/10/66/568911066.db2.gz HJMXAOVPXYXKMS-ATIYNZHBSA-N 2 2 438.660 3.894 50 0 IHAALP Fc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCN(c5ccccn5)CC4)cc3C2)cc1 ZINC000012099469 526335994 /nfs/dbraw/zinc/33/59/94/526335994.db2.gz CAUDAAHJFGIHPB-UHFFFAOYSA-N 2 2 432.543 3.938 50 0 IHAALP Fc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCN(c5ccccn5)CC4)cc3C2)cc1 ZINC000012099469 526336001 /nfs/dbraw/zinc/33/60/01/526336001.db2.gz CAUDAAHJFGIHPB-UHFFFAOYSA-N 2 2 432.543 3.938 50 0 IHAALP O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000022785777 526768192 /nfs/dbraw/zinc/76/81/92/526768192.db2.gz QDZYLYJFHQKPDF-JLHYYAGUSA-N 2 2 438.660 3.622 50 0 IHAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1cccnc1 ZINC000034836758 555914523 /nfs/dbraw/zinc/91/45/23/555914523.db2.gz XQTZFPHZGCWFCB-UHFFFAOYSA-N 2 2 432.616 3.912 50 0 IHAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1cccnc1 ZINC000034836758 555914527 /nfs/dbraw/zinc/91/45/27/555914527.db2.gz XQTZFPHZGCWFCB-UHFFFAOYSA-N 2 2 432.616 3.912 50 0 IHAALP C[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2ccccc2c1 ZINC000012995982 556431084 /nfs/dbraw/zinc/43/10/84/556431084.db2.gz HUGGWOZMRPIHLO-LJQANCHMSA-N 2 2 431.536 3.564 50 0 IHAALP Cc1ccc2[nH]c(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)[nH+]c2c1 ZINC000033070766 556851195 /nfs/dbraw/zinc/85/11/95/556851195.db2.gz CEMGXPQLWYYPSL-UHFFFAOYSA-N 2 2 431.584 3.869 50 0 IHAALP Cc1ccc2[nH+]c(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)[nH]c2c1 ZINC000033070766 556851198 /nfs/dbraw/zinc/85/11/98/556851198.db2.gz CEMGXPQLWYYPSL-UHFFFAOYSA-N 2 2 431.584 3.869 50 0 IHAALP CC[NH+]1CCN(C2CC[NH+](Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)CC2)CC1 ZINC000020232993 557002007 /nfs/dbraw/zinc/00/20/07/557002007.db2.gz FLFZASWZUPOVKV-UHFFFAOYSA-N 2 2 437.632 3.840 50 0 IHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1cccc(F)c1 ZINC000036340704 569078932 /nfs/dbraw/zinc/07/89/32/569078932.db2.gz KFIGIPRTKUBFEX-DEOSSOPVSA-N 2 2 448.586 3.803 50 0 IHAALP C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000036386345 569093139 /nfs/dbraw/zinc/09/31/39/569093139.db2.gz JXXCWRCDPROSNO-QPPBQGQZSA-N 2 2 449.595 3.718 50 0 IHAALP C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000036386345 569093140 /nfs/dbraw/zinc/09/31/40/569093140.db2.gz JXXCWRCDPROSNO-QPPBQGQZSA-N 2 2 449.595 3.718 50 0 IHAALP C[NH+](C)C[C@](C)(O)c1ccc2c(c1)C[N@@H+](Cc1cc(C[NH+]3CCCCC3)cs1)CCO2 ZINC000012450576 521884236 /nfs/dbraw/zinc/88/42/36/521884236.db2.gz UDGYIEVVONNMGK-VWLOTQADSA-N 3 2 443.657 3.898 50 0 IHAALP C[NH+](C)C[C@](C)(O)c1ccc2c(c1)C[N@H+](Cc1cc(C[NH+]3CCCCC3)cs1)CCO2 ZINC000012450576 521884245 /nfs/dbraw/zinc/88/42/45/521884245.db2.gz UDGYIEVVONNMGK-VWLOTQADSA-N 3 2 443.657 3.898 50 0 IHAALP COc1cccc(CN2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@@H]2CCO)c1 ZINC000022852882 525946677 /nfs/dbraw/zinc/94/66/77/525946677.db2.gz CCJIRDXTKSRBMA-QFIPXVFZSA-N 2 2 443.657 3.811 50 0 IHAALP COc1cccc(CN2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@@H]2CCO)c1 ZINC000022852882 525946683 /nfs/dbraw/zinc/94/66/83/525946683.db2.gz CCJIRDXTKSRBMA-QFIPXVFZSA-N 2 2 443.657 3.811 50 0 IHAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012193660 526554276 /nfs/dbraw/zinc/55/42/76/526554276.db2.gz LSNPBWDDAXMFFB-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc(F)cc2F)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012193660 526554282 /nfs/dbraw/zinc/55/42/82/526554282.db2.gz LSNPBWDDAXMFFB-IBGZPJMESA-N 2 2 428.527 3.701 50 0 IHAALP Cc1nc(-c2ccccc2)sc1C(=O)NCCNc1cc(-n2cc[nH+]c2C)nc(C)[nH+]1 ZINC000035598158 526602468 /nfs/dbraw/zinc/60/24/68/526602468.db2.gz QBSUJCLTKLJDLS-UHFFFAOYSA-N 2 2 433.541 3.553 50 0 IHAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1cccn1C ZINC000034836728 555914496 /nfs/dbraw/zinc/91/44/96/555914496.db2.gz CZYSPTXNYILOOU-UHFFFAOYSA-N 2 2 434.632 3.856 50 0 IHAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1cccn1C ZINC000034836728 555914499 /nfs/dbraw/zinc/91/44/99/555914499.db2.gz CZYSPTXNYILOOU-UHFFFAOYSA-N 2 2 434.632 3.856 50 0 IHAALP CN(Cc1[nH+]ccn1C)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011817322 556359680 /nfs/dbraw/zinc/35/96/80/556359680.db2.gz UIKNSBMLHZQKIO-UHFFFAOYSA-N 2 2 432.568 3.778 50 0 IHAALP COc1cc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)ccc1F ZINC000019148334 556707280 /nfs/dbraw/zinc/70/72/80/556707280.db2.gz LIKORLGPJMAEIR-HXUWFJFHSA-N 2 2 440.563 3.570 50 0 IHAALP COc1cc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)ccc1F ZINC000019148334 556707283 /nfs/dbraw/zinc/70/72/83/556707283.db2.gz LIKORLGPJMAEIR-HXUWFJFHSA-N 2 2 440.563 3.570 50 0 IHAALP Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1 ZINC000055310549 556740177 /nfs/dbraw/zinc/74/01/77/556740177.db2.gz KZKKXIJAPPAMKB-HSZRJFAPSA-N 2 2 431.584 3.548 50 0 IHAALP Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C2)cc1 ZINC000033071072 556851458 /nfs/dbraw/zinc/85/14/58/556851458.db2.gz KXKMWYUJPAOCDQ-OAQYLSRUSA-N 2 2 431.584 3.726 50 0 IHAALP Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C2)cc1 ZINC000033071072 556851460 /nfs/dbraw/zinc/85/14/60/556851460.db2.gz KXKMWYUJPAOCDQ-OAQYLSRUSA-N 2 2 431.584 3.726 50 0 IHAALP O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000033071083 556851600 /nfs/dbraw/zinc/85/16/00/556851600.db2.gz RPNUMANZDBHTTE-UHFFFAOYSA-N 2 2 449.574 3.947 50 0 IHAALP CN1CC[NH+](CCn2c(-c3ccc(Br)cc3)cn3c4ccccc4[nH+]c32)CC1 ZINC000019771581 556913114 /nfs/dbraw/zinc/91/31/14/556913114.db2.gz SYTSXUJHJJUHSR-UHFFFAOYSA-N 2 2 438.373 3.966 50 0 IHAALP CCc1nc(C)c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)[nH]1 ZINC000020137986 556988718 /nfs/dbraw/zinc/98/87/18/556988718.db2.gz NZWCKIYRPBXMNP-QHCPKHFHSA-N 2 2 437.632 3.617 50 0 IHAALP CCc1nc(C)c(C[N@H+]2CCC[C@@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)[nH]1 ZINC000020137986 556988720 /nfs/dbraw/zinc/98/87/20/556988720.db2.gz NZWCKIYRPBXMNP-QHCPKHFHSA-N 2 2 437.632 3.617 50 0 IHAALP CCc1[nH]c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)c(C)[nH+]1 ZINC000020137986 556988724 /nfs/dbraw/zinc/98/87/24/556988724.db2.gz NZWCKIYRPBXMNP-QHCPKHFHSA-N 3 2 437.632 3.617 50 0 IHAALP CCc1[nH]c(C[N@H+]2CCC[C@@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)c(C)[nH+]1 ZINC000020137986 556988728 /nfs/dbraw/zinc/98/87/28/556988728.db2.gz NZWCKIYRPBXMNP-QHCPKHFHSA-N 3 2 437.632 3.617 50 0 IHAALP C[C@@H](NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000024572646 557151382 /nfs/dbraw/zinc/15/13/82/557151382.db2.gz QWEPIRRBZOQCGP-AMGIVPHBSA-N 2 2 435.612 3.519 50 0 IHAALP COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]C[C@H]2C[N@@H+](CC(C)C)CCO2)cc1 ZINC000013988038 557242807 /nfs/dbraw/zinc/24/28/07/557242807.db2.gz SPESNTUJOWXZOG-VWLOTQADSA-N 2 2 434.584 3.994 50 0 IHAALP CC[NH+]1CCN(c2ccc(NC(=O)N3CC[NH+](Cc4cccs4)CC3)cc2C)CC1 ZINC000057866384 569442164 /nfs/dbraw/zinc/44/21/64/569442164.db2.gz DPPDHEZPPUCWRG-UHFFFAOYSA-N 2 2 427.618 3.548 50 0 IHAALP Cc1c(C)n(-c2ccc(Br)cn2)c2nc[nH+]c(NCCCn3cc[nH+]c3)c12 ZINC000009421314 569532809 /nfs/dbraw/zinc/53/28/09/569532809.db2.gz RFKBVNJMGWTFTI-UHFFFAOYSA-N 2 2 426.322 3.894 50 0 IHAALP CCn1cc[nH+]c1CN(C)C(=O)c1cc(C)ccc1OC1CC[NH+](Cc2ccncc2)CC1 ZINC000012445960 523525685 /nfs/dbraw/zinc/52/56/85/523525685.db2.gz YOUIVODOFJTIJC-UHFFFAOYSA-N 2 2 447.583 3.922 50 0 IHAALP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)N4CCc5ccccc5C4)c3)CC2)CC1 ZINC000012430778 523766933 /nfs/dbraw/zinc/76/69/33/523766933.db2.gz YVPXZVSZWYNCNL-UHFFFAOYSA-N 2 2 433.596 3.823 50 0 IHAALP Cc1ccn2cc(CN3C(=O)CC[C@@H]3CC[NH2+]Cc3cc4c(cc3Cl)OCO4)[nH+]c2c1 ZINC000012151227 525616625 /nfs/dbraw/zinc/61/66/25/525616625.db2.gz UCBSNDRCKQXINL-GOSISDBHSA-N 2 2 440.931 3.696 50 0 IHAALP Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)NCC[NH+]4CCCCCC4)CC3)cn2)cc1C ZINC000035403669 525906602 /nfs/dbraw/zinc/90/66/02/525906602.db2.gz FPPDEDYKPMNTEM-UHFFFAOYSA-N 2 2 435.616 3.570 50 0 IHAALP Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)NCC[NH+]4CCCCCC4)CC3)cn2)cc1C ZINC000035403669 525906608 /nfs/dbraw/zinc/90/66/08/525906608.db2.gz FPPDEDYKPMNTEM-UHFFFAOYSA-N 2 2 435.616 3.570 50 0 IHAALP CN(CC1CC[NH+](CCc2ccc(F)cc2)CC1)C(=O)c1cnc(C[NH+]2CCCC2)s1 ZINC000011767196 556349634 /nfs/dbraw/zinc/34/96/34/556349634.db2.gz ZTIVYYUGCKZPHS-UHFFFAOYSA-N 2 2 444.620 3.905 50 0 IHAALP C[C@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc21 ZINC000012995936 556431036 /nfs/dbraw/zinc/43/10/36/556431036.db2.gz CYCADOGFLYTUHA-IBGZPJMESA-N 2 2 431.536 3.564 50 0 IHAALP COc1ccc(N2C(=O)[C@@H]3C[C@H]2C[N@@H+]3C2CC[NH+](CCc3ccccc3)CC2)cc1Cl ZINC000014997329 556478341 /nfs/dbraw/zinc/47/83/41/556478341.db2.gz MLDKMGUCXZMVQU-GMAHTHKFSA-N 2 2 439.987 3.845 50 0 IHAALP COc1ccc(N2C(=O)[C@@H]3C[C@H]2C[N@H+]3C2CC[NH+](CCc3ccccc3)CC2)cc1Cl ZINC000014997329 556478344 /nfs/dbraw/zinc/47/83/44/556478344.db2.gz MLDKMGUCXZMVQU-GMAHTHKFSA-N 2 2 439.987 3.845 50 0 IHAALP COc1ccc(C[N@H+](C)Cc2nccs2)cc1OC[C@H](O)C[NH+](C)Cc1ccccc1 ZINC000055152981 556736382 /nfs/dbraw/zinc/73/63/82/556736382.db2.gz WCBCLKBNJJTPID-OAQYLSRUSA-N 2 2 441.597 3.655 50 0 IHAALP COc1ccc(C[N@@H+](C)Cc2nccs2)cc1OC[C@H](O)C[NH+](C)Cc1ccccc1 ZINC000055152981 556736383 /nfs/dbraw/zinc/73/63/83/556736383.db2.gz WCBCLKBNJJTPID-OAQYLSRUSA-N 2 2 441.597 3.655 50 0 IHAALP COc1ccc(C[NH+](C)Cc2nccs2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000055152981 556736384 /nfs/dbraw/zinc/73/63/84/556736384.db2.gz WCBCLKBNJJTPID-OAQYLSRUSA-N 2 2 441.597 3.655 50 0 IHAALP COc1ccc(C[NH+](C)Cc2nccs2)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000055152981 556736385 /nfs/dbraw/zinc/73/63/85/556736385.db2.gz WCBCLKBNJJTPID-OAQYLSRUSA-N 2 2 441.597 3.655 50 0 IHAALP O=C(NCc1cccnc1)C1CC[NH+](C2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000055244429 556738597 /nfs/dbraw/zinc/73/85/97/556738597.db2.gz YZROEXMAJPCCNW-UHFFFAOYSA-N 2 2 426.992 3.728 50 0 IHAALP Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)c3cccc(-c4[nH]cc[nH+]4)c3)C2)CC1 ZINC000055326498 556740129 /nfs/dbraw/zinc/74/01/29/556740129.db2.gz XVGVGMUEZNBOEH-QHCPKHFHSA-N 2 2 429.568 3.812 50 0 IHAALP CCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCC[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000020176548 556995139 /nfs/dbraw/zinc/99/51/39/556995139.db2.gz RDGCKXWYERWUKS-RUZDIDTESA-N 2 2 449.595 3.652 50 0 IHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1cccc(C)c1 ZINC000036340671 569078975 /nfs/dbraw/zinc/07/89/75/569078975.db2.gz DIURFOHAYJEJSD-RUZDIDTESA-N 2 2 444.623 3.972 50 0 IHAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000169783606 569104199 /nfs/dbraw/zinc/10/41/99/569104199.db2.gz SPEMXOVPDVJQFC-VXKWHMMOSA-N 2 2 442.652 3.630 50 0 IHAALP CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000169783606 569104201 /nfs/dbraw/zinc/10/42/01/569104201.db2.gz SPEMXOVPDVJQFC-VXKWHMMOSA-N 2 2 442.652 3.630 50 0 IHAALP CCOC(=O)c1c(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)sc2c1CC[N@H+](CC)C2 ZINC000003328000 569446336 /nfs/dbraw/zinc/44/63/36/569446336.db2.gz VGGQRXMSVHYCNO-IBGZPJMESA-N 2 2 441.597 3.909 50 0 IHAALP CCOC(=O)c1c(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)sc2c1CC[N@@H+](CC)C2 ZINC000003328000 569446337 /nfs/dbraw/zinc/44/63/37/569446337.db2.gz VGGQRXMSVHYCNO-IBGZPJMESA-N 2 2 441.597 3.909 50 0 IHAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@H+](C)Cc3ccccc3N3CCCCC3)cc2)CC1 ZINC000009604528 132323196 /nfs/dbraw/zinc/32/31/96/132323196.db2.gz BYRPDTXCXXGZRM-UHFFFAOYSA-N 2 2 449.643 3.889 50 0 IHAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@@H+](C)Cc3ccccc3N3CCCCC3)cc2)CC1 ZINC000009604528 132323197 /nfs/dbraw/zinc/32/31/97/132323197.db2.gz BYRPDTXCXXGZRM-UHFFFAOYSA-N 2 2 449.643 3.889 50 0 IHAALP COc1ccc(F)c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000011998456 556384874 /nfs/dbraw/zinc/38/48/74/556384874.db2.gz AASLYRJOZJNEEV-FQEVSTJZSA-N 2 2 440.563 3.570 50 0 IHAALP COc1ccc(F)c(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000011998456 556384878 /nfs/dbraw/zinc/38/48/78/556384878.db2.gz AASLYRJOZJNEEV-FQEVSTJZSA-N 2 2 440.563 3.570 50 0 IHAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)[nH+]c(C)n2)c1C ZINC000082230463 557061524 /nfs/dbraw/zinc/06/15/24/557061524.db2.gz SJKCQQWMOVWQQF-UHFFFAOYSA-N 2 2 444.461 3.569 50 0 IHAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4cccc5ccccc54)CC3)[nH+]c(C)n2)c1C ZINC000082230592 557061922 /nfs/dbraw/zinc/06/19/22/557061922.db2.gz MCMSAHYSAWPFQV-UHFFFAOYSA-N 2 2 426.524 3.703 50 0 IHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000245326189 569503624 /nfs/dbraw/zinc/50/36/24/569503624.db2.gz FFZFHXXZJAAICC-QPPBQGQZSA-N 2 2 448.696 3.506 50 0 IHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)(C)C)CC1 ZINC000245326189 569503625 /nfs/dbraw/zinc/50/36/25/569503625.db2.gz FFZFHXXZJAAICC-QPPBQGQZSA-N 2 2 448.696 3.506 50 0 IHAALP Cc1[nH+]ccn1-c1cc(N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)[nH+]cn1 ZINC000070637935 569548914 /nfs/dbraw/zinc/54/89/14/569548914.db2.gz FHBVWJHZJOMARJ-UHFFFAOYSA-N 2 2 446.433 3.724 50 0 IHAALP