smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000003626312 132266534 /nfs/dbraw/zinc/26/65/34/132266534.db2.gz NKJCLKBBZCIYSJ-UHFFFAOYSA-N 1 2 444.362 5.858 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc12 ZINC000003648748 132266921 /nfs/dbraw/zinc/26/69/21/132266921.db2.gz IUTJFYYZRLXNOZ-UHFFFAOYSA-N 1 2 428.363 6.022 50 0 IKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc12 ZINC000004757592 132273453 /nfs/dbraw/zinc/27/34/53/132273453.db2.gz MHMGIJDFTLGKIE-UHFFFAOYSA-N 1 2 427.504 5.138 50 0 IKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)C[C@H](C)CC(C)(C)C)CC1 ZINC000006834525 132279593 /nfs/dbraw/zinc/27/95/93/132279593.db2.gz DXPLQRWJJNSXKI-FQEVSTJZSA-N 1 2 436.644 5.434 50 0 IKAALO O=C(c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009288108 132312656 /nfs/dbraw/zinc/31/26/56/132312656.db2.gz CZZRAYCTRPGZBV-UHFFFAOYSA-N 1 2 448.979 5.330 50 0 IKAALO Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000013038001 132342887 /nfs/dbraw/zinc/34/28/87/132342887.db2.gz XEGXIACYQLFRJI-VWLOTQADSA-N 1 2 433.983 5.459 50 0 IKAALO CC(C)(C)c1cc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccccc2)cc(C(C)(C)C)c1O ZINC000035615758 518989790 /nfs/dbraw/zinc/98/97/90/518989790.db2.gz OCRCYEYHZWMJHC-UHFFFAOYSA-N 1 2 448.010 7.699 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+](C)C(c2ccccc2)c2ccccc2)cs1)c1ccc(C)cc1 ZINC000095369299 519476951 /nfs/dbraw/zinc/47/69/51/519476951.db2.gz NYTYGHVYQBPWGU-UHFFFAOYSA-N 1 2 441.600 6.358 50 0 IKAALO CC(=O)N(c1nc(C[N@H+](C)C(c2ccccc2)c2ccccc2)cs1)c1ccc(C)cc1 ZINC000095369299 519476959 /nfs/dbraw/zinc/47/69/59/519476959.db2.gz NYTYGHVYQBPWGU-UHFFFAOYSA-N 1 2 441.600 6.358 50 0 IKAALO CC(C)N(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1 ZINC000035979788 519664115 /nfs/dbraw/zinc/66/41/15/519664115.db2.gz ZSWJJMBRBLHWEY-UHFFFAOYSA-N 1 2 436.770 5.942 50 0 IKAALO CC(C)c1cc(N2CCCC[C@@H]2C)nc(SCc2cccc(C(=O)N3CCCC3)c2)[nH+]1 ZINC000036029279 519833076 /nfs/dbraw/zinc/83/30/76/519833076.db2.gz SKBGCMGZBDOUOD-IBGZPJMESA-N 1 2 438.641 5.507 50 0 IKAALO CC(C)c1cc(N2CCCC[C@H]2C)nc(SCc2cccc(C(=O)N3CCCC3)c2)[nH+]1 ZINC000036029278 519833122 /nfs/dbraw/zinc/83/31/22/519833122.db2.gz SKBGCMGZBDOUOD-LJQANCHMSA-N 1 2 438.641 5.507 50 0 IKAALO CCCOc1ccc2ccccc2c1C[N@H+](C)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000012775683 520435759 /nfs/dbraw/zinc/43/57/59/520435759.db2.gz MVBCNSUWSNCLKQ-UHFFFAOYSA-N 1 2 433.577 5.047 50 0 IKAALO CCCOc1ccc2ccccc2c1C[N@@H+](C)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000012775683 520435764 /nfs/dbraw/zinc/43/57/64/520435764.db2.gz MVBCNSUWSNCLKQ-UHFFFAOYSA-N 1 2 433.577 5.047 50 0 IKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000022636649 520606025 /nfs/dbraw/zinc/60/60/25/520606025.db2.gz SXASOMFRQLLCIY-PXDATVDWSA-N 1 2 443.031 5.487 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1 ZINC000020532862 520919258 /nfs/dbraw/zinc/91/92/58/520919258.db2.gz DLMONXZOFSAKLP-UHFFFAOYSA-N 1 2 431.923 6.591 50 0 IKAALO CCOc1ccc(C[NH2+][C@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)cc1OC ZINC000021538350 521009569 /nfs/dbraw/zinc/00/95/69/521009569.db2.gz MVRXOIGZMHMQJO-QHCPKHFHSA-N 1 2 433.483 5.162 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1ccccc1 ZINC000035509933 521019342 /nfs/dbraw/zinc/01/93/42/521019342.db2.gz SXSWETVTWGWEOK-UHFFFAOYSA-N 1 2 436.556 5.181 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1ccccc1 ZINC000035509933 521019347 /nfs/dbraw/zinc/01/93/47/521019347.db2.gz SXSWETVTWGWEOK-UHFFFAOYSA-N 1 2 436.556 5.181 50 0 IKAALO CCOc1ccc2oc(C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)c(C)c2c1 ZINC000012688203 521310979 /nfs/dbraw/zinc/31/09/79/521310979.db2.gz DPAFUFNXKDBCNT-UHFFFAOYSA-N 1 2 447.560 5.407 50 0 IKAALO CCOc1ccc2oc(C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)c(C)c2c1 ZINC000012688203 521310986 /nfs/dbraw/zinc/31/09/86/521310986.db2.gz DPAFUFNXKDBCNT-UHFFFAOYSA-N 1 2 447.560 5.407 50 0 IKAALO CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000021345687 521410485 /nfs/dbraw/zinc/41/04/85/521410485.db2.gz FSNZXFKCWAYOTI-UHFFFAOYSA-N 1 2 435.549 5.127 50 0 IKAALO CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000021345687 521410492 /nfs/dbraw/zinc/41/04/92/521410492.db2.gz FSNZXFKCWAYOTI-UHFFFAOYSA-N 1 2 435.549 5.127 50 0 IKAALO CCCc1noc([C@H](C)Sc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)n1 ZINC000012528064 521592679 /nfs/dbraw/zinc/59/26/79/521592679.db2.gz FKUFYGKZRZDOMR-CVEARBPZSA-N 1 2 444.580 5.142 50 0 IKAALO C[NH+](C)[C@@H](c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)c1ccccc1 ZINC000012381208 522033070 /nfs/dbraw/zinc/03/30/70/522033070.db2.gz SMDIIMSRSWPTII-XCHRBARXSA-N 1 2 444.410 5.932 50 0 IKAALO CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000012817715 522432625 /nfs/dbraw/zinc/43/26/25/522432625.db2.gz TXKJSDRUEMTQCW-SJORKVTESA-N 1 2 431.565 5.448 50 0 IKAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1)CC2 ZINC000016554133 523030865 /nfs/dbraw/zinc/03/08/65/523030865.db2.gz QPNINFJSBXCNDN-AREMUKBSSA-N 1 2 430.548 5.059 50 0 IKAALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1)CC2 ZINC000016554133 523030873 /nfs/dbraw/zinc/03/08/73/523030873.db2.gz QPNINFJSBXCNDN-AREMUKBSSA-N 1 2 430.548 5.059 50 0 IKAALO CC[C@@H]1CCCC[N@@H+]1/C=C1/c2ccccc2C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000012558537 523145654 /nfs/dbraw/zinc/14/56/54/523145654.db2.gz WGVTUXDGDBJFGH-VKZJTJHYSA-N 1 2 428.454 5.498 50 0 IKAALO CC[C@@H]1CCCC[N@H+]1/C=C1/c2ccccc2C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000012558537 523145667 /nfs/dbraw/zinc/14/56/67/523145667.db2.gz WGVTUXDGDBJFGH-VKZJTJHYSA-N 1 2 428.454 5.498 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2)[nH+]c2ccccc21 ZINC000021357645 523183669 /nfs/dbraw/zinc/18/36/69/523183669.db2.gz XOAGHLARLVOCHO-UHFFFAOYSA-N 1 2 426.520 5.688 50 0 IKAALO CCn1c(CCc2cccc(NC(=O)Nc3cc(Cl)ccc3OC)c2)[nH+]c2ccccc21 ZINC000013347659 523183698 /nfs/dbraw/zinc/18/36/98/523183698.db2.gz WDACFVDIEFNREL-UHFFFAOYSA-N 1 2 448.954 6.147 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(C)o2)c(OC)c1C ZINC000012316613 523198663 /nfs/dbraw/zinc/19/86/63/523198663.db2.gz UMJVYNARXBJAMY-JOCHJYFZSA-N 1 2 446.551 5.579 50 0 IKAALO COc1ccc(-c2nc(C[N@H+]3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(C)o2)c(OC)c1C ZINC000012316613 523198677 /nfs/dbraw/zinc/19/86/77/523198677.db2.gz UMJVYNARXBJAMY-JOCHJYFZSA-N 1 2 446.551 5.579 50 0 IKAALO COc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2ccc(Br)cc2)cc1OC ZINC000035615926 523228252 /nfs/dbraw/zinc/22/82/52/523228252.db2.gz XDQUXHPMHQSOFL-UHFFFAOYSA-N 1 2 438.325 5.833 50 0 IKAALO CCn1c2ccccc2c2cc(C[N@H+](C)Cn3nc(-c4cccnc4)n(C)c3=S)ccc21 ZINC000012558105 523275111 /nfs/dbraw/zinc/27/51/11/523275111.db2.gz UZCOWCDYBHFNLL-UHFFFAOYSA-N 1 2 442.592 5.230 50 0 IKAALO CCn1c2ccccc2c2cc(C[N@@H+](C)Cn3nc(-c4cccnc4)n(C)c3=S)ccc21 ZINC000012558105 523275124 /nfs/dbraw/zinc/27/51/24/523275124.db2.gz UZCOWCDYBHFNLL-UHFFFAOYSA-N 1 2 442.592 5.230 50 0 IKAALO C[N@@H+](Cc1cccc(Cl)c1)Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1 ZINC000012775040 523301684 /nfs/dbraw/zinc/30/16/84/523301684.db2.gz WGSDGMNXLAJSPN-UHFFFAOYSA-N 1 2 430.360 5.590 50 0 IKAALO C[N@H+](Cc1cccc(Cl)c1)Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1 ZINC000012775040 523301695 /nfs/dbraw/zinc/30/16/95/523301695.db2.gz WGSDGMNXLAJSPN-UHFFFAOYSA-N 1 2 430.360 5.590 50 0 IKAALO C[N@@H+](Cc1ccccc1N1CCCCC1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012591441 523375594 /nfs/dbraw/zinc/37/55/94/523375594.db2.gz UWDOERUIMUGJNI-UHFFFAOYSA-N 1 2 444.604 5.274 50 0 IKAALO C[N@H+](Cc1ccccc1N1CCCCC1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012591441 523375605 /nfs/dbraw/zinc/37/56/05/523375605.db2.gz UWDOERUIMUGJNI-UHFFFAOYSA-N 1 2 444.604 5.274 50 0 IKAALO Cn1cc(C[N@H+](C)Cc2nc(-c3ccncc3)no2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000020601298 523491599 /nfs/dbraw/zinc/49/15/99/523491599.db2.gz VRZOLHHPPQGQNU-UHFFFAOYSA-N 1 2 442.567 5.212 50 0 IKAALO Cn1cc(C[N@@H+](C)Cc2nc(-c3ccncc3)no2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000020601298 523491608 /nfs/dbraw/zinc/49/16/08/523491608.db2.gz VRZOLHHPPQGQNU-UHFFFAOYSA-N 1 2 442.567 5.212 50 0 IKAALO CCn1cc[nH+]c1CN(C)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1 ZINC000011819596 523526091 /nfs/dbraw/zinc/52/60/91/523526091.db2.gz FBHVAPSPMOFWEF-UHFFFAOYSA-N 1 2 428.414 5.002 50 0 IKAALO CCc1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000036028394 523787909 /nfs/dbraw/zinc/78/79/09/523787909.db2.gz JIXFFFNYIALHSR-UHFFFAOYSA-N 1 2 448.636 5.354 50 0 IKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000036028429 523788109 /nfs/dbraw/zinc/78/81/09/523788109.db2.gz CPXJGBXUCCLHFG-UHFFFAOYSA-N 1 2 440.657 5.486 50 0 IKAALO CCc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)cc1 ZINC000012250553 523993522 /nfs/dbraw/zinc/99/35/22/523993522.db2.gz TYPDMDCELGMMNV-UHFFFAOYSA-N 1 2 442.588 5.252 50 0 IKAALO CCc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)cc1 ZINC000012250553 523993527 /nfs/dbraw/zinc/99/35/27/523993527.db2.gz TYPDMDCELGMMNV-UHFFFAOYSA-N 1 2 442.588 5.252 50 0 IKAALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)c1 ZINC000035476840 524100658 /nfs/dbraw/zinc/10/06/58/524100658.db2.gz IULKIGBLRHOGRY-HSZRJFAPSA-N 1 2 429.545 5.914 50 0 IKAALO C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162532 524165730 /nfs/dbraw/zinc/16/57/30/524165730.db2.gz JOFZLRQFZVDRKO-AUSIDOKSSA-N 1 2 448.586 5.135 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cccc(F)c2F)C(C)C)o1 ZINC000035844770 524414986 /nfs/dbraw/zinc/41/49/86/524414986.db2.gz HOXXXDZEYKEZDZ-UHFFFAOYSA-N 1 2 440.534 5.348 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cccc(F)c2F)C(C)C)o1 ZINC000035844770 524414994 /nfs/dbraw/zinc/41/49/94/524414994.db2.gz HOXXXDZEYKEZDZ-UHFFFAOYSA-N 1 2 440.534 5.348 50 0 IKAALO COc1ccccc1C[N@@H+]1CCOc2c(O)cc(-c3cc(C)c4ccc(F)cc4n3)cc2C1 ZINC000012513139 524452816 /nfs/dbraw/zinc/45/28/16/524452816.db2.gz VKMAXUZCRYXDBH-UHFFFAOYSA-N 1 2 444.506 5.458 50 0 IKAALO COc1ccccc1C[N@H+]1CCOc2c(O)cc(-c3cc(C)c4ccc(F)cc4n3)cc2C1 ZINC000012513139 524452823 /nfs/dbraw/zinc/45/28/23/524452823.db2.gz VKMAXUZCRYXDBH-UHFFFAOYSA-N 1 2 444.506 5.458 50 0 IKAALO COc1ccc(NC(=O)[C@H](Nc2ccc([NH+]3CCCC3)cc2)c2ccccc2)cc1Cl ZINC000012589951 524608806 /nfs/dbraw/zinc/60/88/06/524608806.db2.gz WMUONEKCDVLBTP-XMMPIXPASA-N 1 2 435.955 5.741 50 0 IKAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+]2CCC[C@H](C(F)(F)F)C2)cc1Cl ZINC000035600960 524610682 /nfs/dbraw/zinc/61/06/82/524610682.db2.gz KGFLCLNPMXKFRV-KXBFYZLASA-N 1 2 426.866 5.303 50 0 IKAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[N@H+]2CCC[C@H](C(F)(F)F)C2)cc1Cl ZINC000035600960 524610690 /nfs/dbraw/zinc/61/06/90/524610690.db2.gz KGFLCLNPMXKFRV-KXBFYZLASA-N 1 2 426.866 5.303 50 0 IKAALO COc1ccc(Nc2c(-c3c[nH]c4ccccc43)[nH+]c3ccc(Br)cn32)cc1 ZINC000012370930 524710917 /nfs/dbraw/zinc/71/09/17/524710917.db2.gz HPECEHZFINETLL-UHFFFAOYSA-N 1 2 433.309 5.997 50 0 IKAALO Cc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)c(C)c1 ZINC000020988631 524966512 /nfs/dbraw/zinc/96/65/12/524966512.db2.gz AAFXPQKDNQFBSC-RUZDIDTESA-N 1 2 442.538 5.404 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccccc2F)CC1 ZINC000021160135 525211819 /nfs/dbraw/zinc/21/18/19/525211819.db2.gz ISXXUJATIKCPAF-UHFFFAOYSA-N 1 2 442.538 5.387 50 0 IKAALO Cc1ccc(NC(=O)[C@H]([NH2+]Cc2cc(Cl)c3c(c2)OCCCO3)c2ccccc2)cc1 ZINC000012683180 525217240 /nfs/dbraw/zinc/21/72/40/525217240.db2.gz ADOBJIQHJDRIBY-HSZRJFAPSA-N 1 2 436.939 5.279 50 0 IKAALO Cc1ccccc1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158881 525231820 /nfs/dbraw/zinc/23/18/20/525231820.db2.gz UJRMAXJJPLDIRJ-UHFFFAOYSA-N 1 2 442.538 5.387 50 0 IKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)Cc3cccs3)cc12 ZINC000020532823 525307050 /nfs/dbraw/zinc/30/70/50/525307050.db2.gz UPHDKXNDHIKEHU-UHFFFAOYSA-N 1 2 441.478 6.548 50 0 IKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc(F)cc3)cc12 ZINC000020532809 525307499 /nfs/dbraw/zinc/30/74/99/525307499.db2.gz UQKVDVIGPVTLGE-UHFFFAOYSA-N 1 2 439.412 6.697 50 0 IKAALO Cc1[nH]c2cc(C)ccc2c1C(=O)[C@@H](C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035190157 525419743 /nfs/dbraw/zinc/41/97/43/525419743.db2.gz PJISJAACZDCYRU-QGZVFWFLSA-N 1 2 429.486 5.197 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3ccc(C)cc3)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805809 525429781 /nfs/dbraw/zinc/42/97/81/525429781.db2.gz ILXXXTUCUSUBRF-MHZLTWQESA-N 1 2 447.542 6.029 50 0 IKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccccc2)s1 ZINC000035476858 525537225 /nfs/dbraw/zinc/53/72/25/525537225.db2.gz ZJIDHXLBYLKXMG-HSZRJFAPSA-N 1 2 443.528 5.634 50 0 IKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)c3ccccc3n2)o1 ZINC000033332878 525720651 /nfs/dbraw/zinc/72/06/51/525720651.db2.gz SGRGFXFPAURHDC-YFHOEESVSA-N 1 2 437.543 5.274 50 0 IKAALO 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ZINC000035979929 526110368 /nfs/dbraw/zinc/11/03/68/526110368.db2.gz LVMJBMZDZLKMQD-UHFFFAOYSA-N 1 2 435.911 5.029 50 0 IKAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012919379 526168494 /nfs/dbraw/zinc/16/84/94/526168494.db2.gz FPXJQOTZFUPRAH-HXUWFJFHSA-N 1 2 447.423 5.467 50 0 IKAALO Cc1cc(Br)ccc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012919379 526168498 /nfs/dbraw/zinc/16/84/98/526168498.db2.gz FPXJQOTZFUPRAH-HXUWFJFHSA-N 1 2 447.423 5.467 50 0 IKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000012570683 526181267 /nfs/dbraw/zinc/18/12/67/526181267.db2.gz VVAHOECCEBUWRC-SFHVURJKSA-N 1 2 428.561 5.994 50 0 IKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000012570683 526181277 /nfs/dbraw/zinc/18/12/77/526181277.db2.gz VVAHOECCEBUWRC-SFHVURJKSA-N 1 2 428.561 5.994 50 0 IKAALO C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021161993 526261672 /nfs/dbraw/zinc/26/16/72/526261672.db2.gz 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O=C(c1cc2ccccc2s1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000012375987 526642573 /nfs/dbraw/zinc/64/25/73/526642573.db2.gz SPARADHATUHZAM-RUZDIDTESA-N 1 2 447.003 6.102 50 0 IKAALO O=C(c1ccc(F)cc1)N(Cc1[nH+]ccn1Cc1ccccc1C(F)(F)F)CC1CC1 ZINC000035981397 526687852 /nfs/dbraw/zinc/68/78/52/526687852.db2.gz BFIGQNXLHWITKO-UHFFFAOYSA-N 1 2 431.433 5.142 50 0 IKAALO O=C(C[NH+](Cc1cccs1)Cc1cccs1)Nc1ccc(N2CCCCC2)cc1 ZINC000012569104 526702810 /nfs/dbraw/zinc/70/28/10/526702810.db2.gz BLLBGTQKKBJGBS-UHFFFAOYSA-N 1 2 425.623 5.441 50 0 IKAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1 ZINC000012691949 526755084 /nfs/dbraw/zinc/75/50/84/526755084.db2.gz NTPOJASYUZGGBT-OAQYLSRUSA-N 1 2 429.545 5.864 50 0 IKAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1 ZINC000012691949 526755086 /nfs/dbraw/zinc/75/50/86/526755086.db2.gz NTPOJASYUZGGBT-OAQYLSRUSA-N 1 2 429.545 5.864 50 0 IKAALO O=C(c1cccc(F)c1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)CC1CC1 ZINC000035979716 526763025 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431.536 5.298 50 0 IKAALO O=c1c2ccccc2nc(SCc2[nH+]ccn2Cc2ccccc2)n1-c1ccccc1F ZINC000040067278 527467183 /nfs/dbraw/zinc/46/71/83/527467183.db2.gz LPVKKQNZVDCEPB-UHFFFAOYSA-N 1 2 442.519 5.062 50 0 IKAALO O=C(Nc1nc(-c2cccc3ccccc32)cs1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000012583599 527501036 /nfs/dbraw/zinc/50/10/36/527501036.db2.gz MNYOMHQUHJXDTL-UHFFFAOYSA-N 1 2 429.545 5.048 50 0 IKAALO O=C(Nc1nc(C[NH+]2CCCCC2)cs1)c1ccc(-c2nc3ccccc3s2)s1 ZINC000022289471 527507784 /nfs/dbraw/zinc/50/77/84/527507784.db2.gz NNIVZOFRCBJMKL-UHFFFAOYSA-N 1 2 440.619 5.720 50 0 IKAALO O=C(NC1CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000035512272 527518053 /nfs/dbraw/zinc/51/80/53/527518053.db2.gz YAJQYPLXEVEDBZ-UHFFFAOYSA-N 1 2 448.998 5.277 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1cccnc1)CCCC2)c1ccccc1 ZINC000035476870 527541669 /nfs/dbraw/zinc/54/16/69/527541669.db2.gz PBOUHKQQPPWYAQ-XMMPIXPASA-N 1 2 440.572 5.871 50 0 IKAALO O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccccc2C(F)(F)F)CC1 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CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@@H+](Cc2ccsc2)CC3)CC1 ZINC000034755763 555900972 /nfs/dbraw/zinc/90/09/72/555900972.db2.gz ILTWPBYYDVJMQM-UHFFFAOYSA-N 1 2 438.572 5.264 50 0 IKAALO O=C(Nc1ccccc1F)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1 ZINC000034906503 555920324 /nfs/dbraw/zinc/92/03/24/555920324.db2.gz RNWRPZIPGQDEET-UHFFFAOYSA-N 1 2 434.559 5.611 50 0 IKAALO COc1cc(C(=O)N2CCC(n3c(C)[nH+]c4cc(C(F)(F)F)ccc43)CC2)ccc1C ZINC000034915282 555930019 /nfs/dbraw/zinc/93/00/19/555930019.db2.gz BFIZECGWZJVGOV-UHFFFAOYSA-N 1 2 431.458 5.158 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](C[C@H](O)COc2cc(C)ccc2C(C)C)[C@H]3CCC1 ZINC000004321447 555986454 /nfs/dbraw/zinc/98/64/54/555986454.db2.gz BYRLEBUQASPPDN-LVXARBLLSA-N 1 2 432.608 5.514 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](C[C@H](O)COc2cc(C)ccc2C(C)C)[C@H]3CCC1 ZINC000004321447 555986457 /nfs/dbraw/zinc/98/64/57/555986457.db2.gz BYRLEBUQASPPDN-LVXARBLLSA-N 1 2 432.608 5.514 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)ccc2[nH+]1 ZINC000004757360 556009677 /nfs/dbraw/zinc/00/96/77/556009677.db2.gz LQQXRZZZECKLBL-OAHLLOKOSA-N 1 2 446.378 6.102 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2[nH+]1 ZINC000004757326 556009682 /nfs/dbraw/zinc/00/96/82/556009682.db2.gz ALLJJVNISQJXSM-UHFFFAOYSA-N 1 2 432.351 5.714 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccc(Cl)cc1 ZINC000004786597 556011945 /nfs/dbraw/zinc/01/19/45/556011945.db2.gz WGOKMNKWXWSQET-QHCPKHFHSA-N 1 2 444.922 5.626 50 0 IKAALO CC(C)c1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 ZINC000002714455 556129821 /nfs/dbraw/zinc/12/98/21/556129821.db2.gz NUDCZQLLIWDKOX-UHFFFAOYSA-N 1 2 438.962 7.608 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2cc(C)cc(C)c2)cc1 ZINC000002715278 556130206 /nfs/dbraw/zinc/13/02/06/556130206.db2.gz DESBWZCAUGCOQE-UHFFFAOYSA-N 1 2 434.543 6.847 50 0 IKAALO CCc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1 ZINC000002974960 556153183 /nfs/dbraw/zinc/15/31/83/556153183.db2.gz IMQXEZOUCWNNLS-UHFFFAOYSA-N 1 2 438.962 7.355 50 0 IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccs2)c(OC)c1 ZINC000008706493 556201105 /nfs/dbraw/zinc/20/11/05/556201105.db2.gz UFIMGEFGWXDQDG-QFIPXVFZSA-N 1 2 446.532 5.043 50 0 IKAALO COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000009288248 556272723 /nfs/dbraw/zinc/27/27/23/556272723.db2.gz DFOJDZAHRWXKCR-QHCPKHFHSA-N 1 2 428.467 5.112 50 0 IKAALO Cc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccccc1Cl ZINC000009288300 556272884 /nfs/dbraw/zinc/27/28/84/556272884.db2.gz VGTWAKNGFSAGPT-QHCPKHFHSA-N 1 2 428.923 5.926 50 0 IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2Cl)cc1 ZINC000009288564 556273177 /nfs/dbraw/zinc/27/31/77/556273177.db2.gz VZZAKFIKPGWBLP-HSZRJFAPSA-N 1 2 444.922 5.626 50 0 IKAALO S=C(Nc1ccccc1Cl)N(CC[NH+]1CCOCC1)Cc1cccc2ccccc21 ZINC000013721613 556290678 /nfs/dbraw/zinc/29/06/78/556290678.db2.gz QMCWRODOEGMDFN-UHFFFAOYSA-N 1 2 440.012 5.024 50 0 IKAALO CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)n2c3ccccc3[nH+]c2N1 ZINC000010060175 556324370 /nfs/dbraw/zinc/32/43/70/556324370.db2.gz GUOOLVMZYUMEED-QFIPXVFZSA-N 1 2 448.448 5.983 50 0 IKAALO O=C(c1cccc(-c2[nH]cc[nH+]2)c1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccc1F ZINC000011819235 556361029 /nfs/dbraw/zinc/36/10/29/556361029.db2.gz YNPGVZQALKQNKM-VWLOTQADSA-N 1 2 436.490 5.485 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1ccccc1 ZINC000014094922 556366879 /nfs/dbraw/zinc/36/68/79/556366879.db2.gz GRMMDWILOIKYQZ-GOSISDBHSA-N 1 2 448.617 5.817 50 0 IKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1ccccc1 ZINC000014094922 556366884 /nfs/dbraw/zinc/36/68/84/556366884.db2.gz GRMMDWILOIKYQZ-GOSISDBHSA-N 1 2 448.617 5.817 50 0 IKAALO CC1(C)CC2(CCCCC2)N2C(=O)[C@]3([NH2+]CCc4c5ccccc5[nH]c43)c3cccc1c32 ZINC000014162414 556379005 /nfs/dbraw/zinc/37/90/05/556379005.db2.gz JFCNLEUEUKFFGN-NDEPHWFRSA-N 1 2 425.576 5.288 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1cc(-c3cccs3)on1)CC2 ZINC000014184942 556385130 /nfs/dbraw/zinc/38/51/30/556385130.db2.gz PDEGQXCHTCVOJV-HSZRJFAPSA-N 1 2 438.574 5.630 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1cc(-c3cccs3)on1)CC2 ZINC000014184942 556385132 /nfs/dbraw/zinc/38/51/32/556385132.db2.gz PDEGQXCHTCVOJV-HSZRJFAPSA-N 1 2 438.574 5.630 50 0 IKAALO Cc1ccc(C[N@@H+](CCc2ccccc2)Cn2nc(-c3cccnc3)n(C)c2=S)s1 ZINC000014197692 556389113 /nfs/dbraw/zinc/38/91/13/556389113.db2.gz MAXNAANCQBMVSU-UHFFFAOYSA-N 1 2 435.622 5.085 50 0 IKAALO Cc1ccc(C[N@H+](CCc2ccccc2)Cn2nc(-c3cccnc3)n(C)c2=S)s1 ZINC000014197692 556389116 /nfs/dbraw/zinc/38/91/16/556389116.db2.gz MAXNAANCQBMVSU-UHFFFAOYSA-N 1 2 435.622 5.085 50 0 IKAALO CC[C@H](c1nnc(SCc2cc(-c3cccs3)on2)n1Cc1ccccc1)[NH+](C)C ZINC000014244647 556404388 /nfs/dbraw/zinc/40/43/88/556404388.db2.gz YIYIRGNJHMVWRG-GOSISDBHSA-N 1 2 439.610 5.348 50 0 IKAALO CC[C@H](c1nnc(SCc2cc(-c3ccccc3)on2)n1Cc1ccccc1)[NH+](C)C ZINC000014244634 556404480 /nfs/dbraw/zinc/40/44/80/556404480.db2.gz QKJQCUKXHSQNFC-OAQYLSRUSA-N 1 2 433.581 5.286 50 0 IKAALO CC[C@@H](c1nnc(SCc2cc(-c3ccccc3)on2)n1Cc1ccccc1)[NH+](C)C ZINC000014244635 556404505 /nfs/dbraw/zinc/40/45/05/556404505.db2.gz QKJQCUKXHSQNFC-NRFANRHFSA-N 1 2 433.581 5.286 50 0 IKAALO COc1cccc(-c2[nH+]c3c(OCc4ccccc4)cccn3c2NC2CCCCC2)c1 ZINC000004382646 556413920 /nfs/dbraw/zinc/41/39/20/556413920.db2.gz IJUJVMSUNCIRHV-UHFFFAOYSA-N 1 2 427.548 6.334 50 0 IKAALO CCc1ccccc1N(C(C)=O)c1nc(C[NH2+][C@H](c2cccs2)c2ccccc2)cs1 ZINC000012971365 556418803 /nfs/dbraw/zinc/41/88/03/556418803.db2.gz FDGLCTITWQMPDH-DEOSSOPVSA-N 1 2 447.629 6.331 50 0 IKAALO CCc1ccccc1N(C(C)=O)c1nc(C[NH2+][C@@H](c2cccs2)c2ccccc2)cs1 ZINC000012971367 556418846 /nfs/dbraw/zinc/41/88/46/556418846.db2.gz FDGLCTITWQMPDH-XMMPIXPASA-N 1 2 447.629 6.331 50 0 IKAALO O=C(NCCc1c[nH]c2ccccc12)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000028274380 556447229 /nfs/dbraw/zinc/44/72/29/556447229.db2.gz DHWHUIWBMGQIMD-UHFFFAOYSA-N 1 2 426.545 5.080 50 0 IKAALO Cc1cc(C)c2c(=O)cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)oc2c1 ZINC000028288634 556448477 /nfs/dbraw/zinc/44/84/77/556448477.db2.gz SGGDEHCXUMXTID-FQEVSTJZSA-N 1 2 438.955 5.020 50 0 IKAALO COc1ccc2c(C)cc3nn(C[NH+]4CCC(Cc5ccccc5)CC4)c(=S)n3c2c1 ZINC000013063523 556451978 /nfs/dbraw/zinc/45/19/78/556451978.db2.gz VEZRWKZVCFHDQU-UHFFFAOYSA-N 1 2 432.593 5.248 50 0 IKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCCCC1 ZINC000014880459 556453478 /nfs/dbraw/zinc/45/34/78/556453478.db2.gz IXYZQFCWJBHZIS-FQEVSTJZSA-N 1 2 449.620 5.394 50 0 IKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCCCC1 ZINC000014880459 556453480 /nfs/dbraw/zinc/45/34/80/556453480.db2.gz IXYZQFCWJBHZIS-FQEVSTJZSA-N 1 2 449.620 5.394 50 0 IKAALO C[N@@H+](Cc1ccccc1)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=S ZINC000013071630 556453722 /nfs/dbraw/zinc/45/37/22/556453722.db2.gz NSZHYDDFXZHETD-UHFFFAOYSA-N 1 2 434.996 5.872 50 0 IKAALO C[N@H+](Cc1ccccc1)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=S ZINC000013071630 556453726 /nfs/dbraw/zinc/45/37/26/556453726.db2.gz NSZHYDDFXZHETD-UHFFFAOYSA-N 1 2 434.996 5.872 50 0 IKAALO CC1CC[NH+](Cn2nc(-c3ccc(Cl)cc3Cl)n(C3CCCCC3)c2=S)CC1 ZINC000013071523 556453759 /nfs/dbraw/zinc/45/37/59/556453759.db2.gz VQIWMDKBLZJXFJ-UHFFFAOYSA-N 1 2 439.456 6.582 50 0 IKAALO COc1ccccc1-c1nn(C[NH+]2CCC(C)CC2)c(=S)n1-c1ccc(Cl)cc1 ZINC000013071997 556453880 /nfs/dbraw/zinc/45/38/80/556453880.db2.gz XEXIBGRBHDUBJK-UHFFFAOYSA-N 1 2 428.989 5.422 50 0 IKAALO COc1ccc(C[N@H+](C)Cn2nc(COc3ccccc3)n(CCC(C)C)c2=S)cc1 ZINC000013072631 556453993 /nfs/dbraw/zinc/45/39/93/556453993.db2.gz YRUGNUGLVPVLDO-UHFFFAOYSA-N 1 2 440.613 5.137 50 0 IKAALO COc1ccc(C[N@@H+](C)Cn2nc(COc3ccccc3)n(CCC(C)C)c2=S)cc1 ZINC000013072631 556453996 /nfs/dbraw/zinc/45/39/96/556453996.db2.gz YRUGNUGLVPVLDO-UHFFFAOYSA-N 1 2 440.613 5.137 50 0 IKAALO CC(=O)c1ccc(OCCCC(=O)Nc2ccc3c(c2)[nH+]c(C)n3-c2ccccc2)cc1 ZINC000013074863 556455313 /nfs/dbraw/zinc/45/53/13/556455313.db2.gz ROWZKWCVODONIE-UHFFFAOYSA-N 1 2 427.504 5.334 50 0 IKAALO CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CC[NH+](Cc4cccs4)CC3)o2)cc1 ZINC000028631855 556457814 /nfs/dbraw/zinc/45/78/14/556457814.db2.gz KQYPOZKKGOIZJA-UHFFFAOYSA-N 1 2 438.593 5.176 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)c1=S ZINC000013097676 556458569 /nfs/dbraw/zinc/45/85/69/556458569.db2.gz KEKJUJKNCITDAD-JKSUJKDBSA-N 1 2 445.683 5.323 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CC[C@@H]3CCCC[C@@H]3C2)c1=S ZINC000013097676 556458571 /nfs/dbraw/zinc/45/85/71/556458571.db2.gz KEKJUJKNCITDAD-JKSUJKDBSA-N 1 2 445.683 5.323 50 0 IKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@H+](C)Cc1nc(-c2ccc(F)cc2)no1 ZINC000028730195 556459857 /nfs/dbraw/zinc/45/98/57/556459857.db2.gz LDLAOQXRJXNNRM-UHFFFAOYSA-N 1 2 439.922 5.023 50 0 IKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@@H+](C)Cc1nc(-c2ccc(F)cc2)no1 ZINC000028730195 556459859 /nfs/dbraw/zinc/45/98/59/556459859.db2.gz LDLAOQXRJXNNRM-UHFFFAOYSA-N 1 2 439.922 5.023 50 0 IKAALO Cc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)s1 ZINC000014962640 556464491 /nfs/dbraw/zinc/46/44/91/556464491.db2.gz FRQQFBDRLNPKLF-FQEVSTJZSA-N 1 2 442.654 5.060 50 0 IKAALO Cc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)s1 ZINC000014962640 556464496 /nfs/dbraw/zinc/46/44/96/556464496.db2.gz FRQQFBDRLNPKLF-FQEVSTJZSA-N 1 2 442.654 5.060 50 0 IKAALO COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCC[N@H+](Cc1ccccc1F)C2 ZINC000014976408 556469007 /nfs/dbraw/zinc/46/90/07/556469007.db2.gz SROZKRYMYBWVCZ-UHFFFAOYSA-N 1 2 427.903 5.558 50 0 IKAALO COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCC[N@@H+](Cc1ccccc1F)C2 ZINC000014976408 556469008 /nfs/dbraw/zinc/46/90/08/556469008.db2.gz SROZKRYMYBWVCZ-UHFFFAOYSA-N 1 2 427.903 5.558 50 0 IKAALO C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000029450002 556475681 /nfs/dbraw/zinc/47/56/81/556475681.db2.gz HXMNWZQIADNDPO-LJQANCHMSA-N 1 2 446.982 5.327 50 0 IKAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)N(Cc1ccccc1)Cc1ccccc1 ZINC000013130465 556479830 /nfs/dbraw/zinc/47/98/30/556479830.db2.gz OKFOELQQEHPPBG-XMMPIXPASA-N 1 2 441.600 5.662 50 0 IKAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)N(Cc1ccccc1)Cc1ccccc1 ZINC000013130465 556479832 /nfs/dbraw/zinc/47/98/32/556479832.db2.gz OKFOELQQEHPPBG-XMMPIXPASA-N 1 2 441.600 5.662 50 0 IKAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000030216609 556491639 /nfs/dbraw/zinc/49/16/39/556491639.db2.gz AGMHDYTUOVIEJZ-UHFFFAOYSA-N 1 2 435.449 5.547 50 0 IKAALO CC(=O)c1ccc(N2CC[NH+](Cc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)CC2)cc1 ZINC000015064509 556492137 /nfs/dbraw/zinc/49/21/37/556492137.db2.gz HDQHIFRTYTUWLC-UHFFFAOYSA-N 1 2 443.469 5.194 50 0 IKAALO COc1ccc(OC)c(C[N@@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c1 ZINC000015068501 556494166 /nfs/dbraw/zinc/49/41/66/556494166.db2.gz TVJHEOGCBKTXQG-UHFFFAOYSA-N 1 2 448.544 5.081 50 0 IKAALO COc1ccc(OC)c(C[N@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c1 ZINC000015068501 556494167 /nfs/dbraw/zinc/49/41/67/556494167.db2.gz TVJHEOGCBKTXQG-UHFFFAOYSA-N 1 2 448.544 5.081 50 0 IKAALO Cc1oc(-c2ccccc2Cl)nc1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000015071941 556496728 /nfs/dbraw/zinc/49/67/28/556496728.db2.gz UQLRJOLGRRYDFE-UHFFFAOYSA-N 1 2 435.877 5.644 50 0 IKAALO c1oc(-c2ccccc2)nc1CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000032708114 556500778 /nfs/dbraw/zinc/50/07/78/556500778.db2.gz SKJZWCRCKROVSZ-UHFFFAOYSA-N 1 2 445.592 5.260 50 0 IKAALO COc1ccc2c(c1)[C@@H](N(Cc1[nH+]ccn1Cc1ccccc1)Cc1ccccc1)CCO2 ZINC000072296469 556521866 /nfs/dbraw/zinc/52/18/66/556521866.db2.gz UZAIVJQTQBLRBO-SANMLTNESA-N 1 2 439.559 5.466 50 0 IKAALO O=C(Nc1ccc2c(c1)[nH+]c1n2CCCCC1)C1C[C@H]2CC[C@@H](C1)C21SCCS1 ZINC000015517148 556532561 /nfs/dbraw/zinc/53/25/61/556532561.db2.gz QYHYPCXYCGLSCY-ALOPSCKCSA-N 1 2 427.639 5.314 50 0 IKAALO Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(C[NH+]5CCOCC5)cc4)cc3)sc2c1 ZINC000015822872 556554055 /nfs/dbraw/zinc/55/40/55/556554055.db2.gz ZAINTGRWDVSSBE-UHFFFAOYSA-N 1 2 443.572 5.356 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(F)ccc3C)cc1)=[NH+]CC2 ZINC000033528583 556565587 /nfs/dbraw/zinc/56/55/87/556565587.db2.gz ZNIBLLGFJTYLBS-UHFFFAOYSA-N 1 2 447.510 5.383 50 0 IKAALO Cc1c(C)n(-c2ccc(F)c(F)c2)c2nc[nH+]c(Nc3ccc(Br)c(C)c3)c12 ZINC000032960463 556567770 /nfs/dbraw/zinc/56/77/70/556567770.db2.gz ZRTNDAGZLHMYDE-UHFFFAOYSA-N 1 2 443.295 6.130 50 0 IKAALO CCOC1CC[NH+]([C@H](C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)CC1 ZINC000072309118 556569445 /nfs/dbraw/zinc/56/94/45/556569445.db2.gz OOZPLCYGLOUGHZ-QFIPXVFZSA-N 1 2 439.556 5.130 50 0 IKAALO CN1CC[NH+]([C@H](c2oc3ccccc3c2NC(=O)c2cccs2)c2ccccc2)CC1 ZINC000022938218 556578096 /nfs/dbraw/zinc/57/80/96/556578096.db2.gz SUDIGEWKAXAVIZ-QHCPKHFHSA-N 1 2 431.561 5.083 50 0 IKAALO COc1ccc(OCCn2c3ccccc3n(Cc3ccc(Cl)c(Cl)c3)c2=[NH2+])cc1 ZINC000016156436 556585752 /nfs/dbraw/zinc/58/57/52/556585752.db2.gz UHPIOLAKJCOPSG-UHFFFAOYSA-N 1 2 442.346 5.365 50 0 IKAALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1ccc(Cl)cc1 ZINC000037356546 556601893 /nfs/dbraw/zinc/60/18/93/556601893.db2.gz WLIINLUMXWYXCQ-INIZCTEOSA-N 1 2 429.351 5.286 50 0 IKAALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1ccc(Cl)cc1 ZINC000037356546 556601894 /nfs/dbraw/zinc/60/18/94/556601894.db2.gz WLIINLUMXWYXCQ-INIZCTEOSA-N 1 2 429.351 5.286 50 0 IKAALO CCC[C@@H](C(=O)NCc1ccco1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397231 556602754 /nfs/dbraw/zinc/60/27/54/556602754.db2.gz UURDOWSAWCANKS-QHCPKHFHSA-N 1 2 433.527 5.634 50 0 IKAALO O=C(NCc1cn2ccccc2[nH+]1)c1ccccc1CSc1nc2ccccc2s1 ZINC000032988902 556609042 /nfs/dbraw/zinc/60/90/42/556609042.db2.gz AMYMCSACAJDORI-UHFFFAOYSA-N 1 2 430.558 5.166 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccccn1)CCCC2)c1ccco1 ZINC000038547396 556613934 /nfs/dbraw/zinc/61/39/34/556613934.db2.gz HFYDHYAPLYLHQD-JOCHJYFZSA-N 1 2 430.533 5.464 50 0 IKAALO CSc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)cc1 ZINC000038550575 556614323 /nfs/dbraw/zinc/61/43/23/556614323.db2.gz BDXILKVFYDAWKR-HSZRJFAPSA-N 1 2 445.613 6.627 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1cccc(F)c1)CCCC2)c1ccco1 ZINC000038550628 556614387 /nfs/dbraw/zinc/61/43/87/556614387.db2.gz XGXWUFXLMIJVLU-HSZRJFAPSA-N 1 2 447.535 6.208 50 0 IKAALO COc1cc2c(cc1OC)C1(CCOCC1)C[NH+]=C2CC(c1ccccc1)c1ccccc1 ZINC000016671113 556621525 /nfs/dbraw/zinc/62/15/25/556621525.db2.gz JVDZQWFGQWUFLS-UHFFFAOYSA-N 1 2 441.571 5.777 50 0 IKAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N[C@@H]4CCSc5ccccc54)cc3)cn2c1 ZINC000011703823 556621750 /nfs/dbraw/zinc/62/17/50/556621750.db2.gz UAQWKBSCKBRATJ-JOCHJYFZSA-N 1 2 429.545 5.189 50 0 IKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1O ZINC000016672186 556621945 /nfs/dbraw/zinc/62/19/45/556621945.db2.gz VFLPLVCTYRBKSG-VWLOTQADSA-N 1 2 439.939 5.219 50 0 IKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1O ZINC000016672186 556621948 /nfs/dbraw/zinc/62/19/48/556621948.db2.gz VFLPLVCTYRBKSG-VWLOTQADSA-N 1 2 439.939 5.219 50 0 IKAALO COc1ccccc1/C=C/C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc(Cl)c1 ZINC000016672202 556622033 /nfs/dbraw/zinc/62/20/33/556622033.db2.gz HYCPQZQYKGCJMT-ACMAXOTASA-N 1 2 449.978 6.027 50 0 IKAALO COc1ccccc1/C=C/C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc(Cl)c1 ZINC000016672202 556622035 /nfs/dbraw/zinc/62/20/35/556622035.db2.gz HYCPQZQYKGCJMT-ACMAXOTASA-N 1 2 449.978 6.027 50 0 IKAALO CCOc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 ZINC000016672180 556622106 /nfs/dbraw/zinc/62/21/06/556622106.db2.gz ZDEMKRSXFDGTEE-AREMUKBSSA-N 1 2 437.967 5.904 50 0 IKAALO CCOc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 ZINC000016672180 556622108 /nfs/dbraw/zinc/62/21/08/556622108.db2.gz ZDEMKRSXFDGTEE-AREMUKBSSA-N 1 2 437.967 5.904 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(C)c4)cc3n2)c(C)c1 ZINC000016678414 556623227 /nfs/dbraw/zinc/62/32/27/556623227.db2.gz FGMNXMFNTJLJKI-UHFFFAOYSA-N 1 2 427.552 5.444 50 0 IKAALO c1csc(-c2cc(-c3nn4c(C[NH+]5CCCCC5)nnc4s3)c3ccccc3n2)c1 ZINC000039389281 556628465 /nfs/dbraw/zinc/62/84/65/556628465.db2.gz PEWQHJJMOCWUHQ-UHFFFAOYSA-N 1 2 432.578 5.115 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccccc1NC(=O)Cc1ccccc1Cl ZINC000033019761 556684576 /nfs/dbraw/zinc/68/45/76/556684576.db2.gz POKYQTRYMXMNMQ-UHFFFAOYSA-N 1 2 431.967 6.066 50 0 IKAALO CC(C)(C)C1=C[C@@](O)(C(F)(F)F)N(c2nc(-c3cccs3)cc(C(F)(F)F)n2)[NH2+]1 ZINC000013642980 556706172 /nfs/dbraw/zinc/70/61/72/556706172.db2.gz WXOVCCHDFUAXDZ-OAHLLOKOSA-N 1 2 438.397 5.087 50 0 IKAALO COc1ccc(NC(=O)C2CCN(c3[nH+]cccc3-n3c(C)ccc3C)CC2)cc1Cl ZINC000033034533 556716691 /nfs/dbraw/zinc/71/66/91/556716691.db2.gz BQRDXANLXWTMGZ-UHFFFAOYSA-N 1 2 438.959 5.006 50 0 IKAALO O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000011147779 556730740 /nfs/dbraw/zinc/73/07/40/556730740.db2.gz GRVDDOBRSHVMCW-UHFFFAOYSA-N 1 2 436.462 5.267 50 0 IKAALO Cc1cccc(C)c1-n1nnnc1[C@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000055442323 556741066 /nfs/dbraw/zinc/74/10/66/556741066.db2.gz DMEMYLLRKCXLBX-VWLOTQADSA-N 1 2 425.580 5.679 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2F)c(C[NH+]2CCN(c3ccccc3F)CC2)c1C ZINC000056984563 556746390 /nfs/dbraw/zinc/74/63/90/556746390.db2.gz RKODTFSMJKZEBG-UHFFFAOYSA-N 1 2 441.547 5.218 50 0 IKAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000058176680 556769672 /nfs/dbraw/zinc/76/96/72/556769672.db2.gz PJLNUOMILGETQC-SANMLTNESA-N 1 2 440.547 5.083 50 0 IKAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000058176680 556769675 /nfs/dbraw/zinc/76/96/75/556769675.db2.gz PJLNUOMILGETQC-SANMLTNESA-N 1 2 440.547 5.083 50 0 IKAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccc(F)cc1F ZINC000059926454 556805521 /nfs/dbraw/zinc/80/55/21/556805521.db2.gz BSEHNRLPPSXHOT-KRWDZBQOSA-N 1 2 428.552 5.444 50 0 IKAALO O=c1c2ccccc2c(-c2cccs2)nn1C[N@H+](C1CC1)[C@H]1CCCc2ccccc21 ZINC000062581117 556836915 /nfs/dbraw/zinc/83/69/15/556836915.db2.gz XIZOYVKVDCZMFS-QHCPKHFHSA-N 1 2 427.573 5.625 50 0 IKAALO O=c1c2ccccc2c(-c2cccs2)nn1C[N@@H+](C1CC1)[C@H]1CCCc2ccccc21 ZINC000062581117 556836916 /nfs/dbraw/zinc/83/69/16/556836916.db2.gz XIZOYVKVDCZMFS-QHCPKHFHSA-N 1 2 427.573 5.625 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1OCC ZINC000033084722 556854655 /nfs/dbraw/zinc/85/46/55/556854655.db2.gz KFQBFCIOFAFBLD-UHFFFAOYSA-N 1 2 447.579 5.829 50 0 IKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3cccc(Br)c3)cc12 ZINC000033084725 556854748 /nfs/dbraw/zinc/85/47/48/556854748.db2.gz VSFPNXGNZOYPJO-UHFFFAOYSA-N 1 2 438.369 5.794 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(F)c(C)c1 ZINC000033116515 556862102 /nfs/dbraw/zinc/86/21/02/556862102.db2.gz YIZPLEBQMUBWAV-UHFFFAOYSA-N 1 2 437.540 5.090 50 0 IKAALO CCOc1ccc(C2=C(C[NH+]3CCOCC3)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000019721059 556876471 /nfs/dbraw/zinc/87/64/71/556876471.db2.gz NULFYNLVJABQEB-HHHXNRCGSA-N 1 2 427.544 5.353 50 0 IKAALO Clc1ccc(OCCCC[NH2+]c2ccc(OCCCc3ccccc3)cc2)c(Cl)c1 ZINC000019738421 556876968 /nfs/dbraw/zinc/87/69/68/556876968.db2.gz IRMOCGVPGNWLOG-UHFFFAOYSA-N 1 2 444.402 7.276 50 0 IKAALO COc1ccc(C[NH+]2CCN(Cc3ccc(SC)cc3)CC2)cc1OCc1ccccc1 ZINC000019854084 556931156 /nfs/dbraw/zinc/93/11/56/556931156.db2.gz JWULSQDGBNWDJN-UHFFFAOYSA-N 1 2 448.632 5.314 50 0 IKAALO COc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1OCc1ccccc1 ZINC000019889516 556938829 /nfs/dbraw/zinc/93/88/29/556938829.db2.gz CFBKYKNFFQZGBK-UHFFFAOYSA-N 1 2 436.983 5.245 50 0 IKAALO COc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OCc1ccccc1 ZINC000019889516 556938831 /nfs/dbraw/zinc/93/88/31/556938831.db2.gz CFBKYKNFFQZGBK-UHFFFAOYSA-N 1 2 436.983 5.245 50 0 IKAALO O=C(NCc1cccc(Br)c1)c1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000033264742 556974519 /nfs/dbraw/zinc/97/45/19/556974519.db2.gz ZLHAKSZIZQEZHT-UHFFFAOYSA-N 1 2 434.337 5.041 50 0 IKAALO COc1ccc([C@@H]2CC(c3ccc(N(C)C)cc3)=[NH+]N2C(=S)Nc2ccccc2)cc1 ZINC000097105089 556987635 /nfs/dbraw/zinc/98/76/35/556987635.db2.gz AVWJONZZGZTIHK-DEOSSOPVSA-N 1 2 430.577 5.309 50 0 IKAALO Cc1ccc([C@@H]2CC(c3ccc(N(C)C)cc3)=[NH+]N2C(=S)NCc2ccccc2)cc1 ZINC000097104915 556987662 /nfs/dbraw/zinc/98/76/62/556987662.db2.gz AVOUREOPWHVWMR-VWLOTQADSA-N 1 2 428.605 5.287 50 0 IKAALO Cc1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4F)o3)c3ccccc3)CC2)c1C ZINC000020178556 556995602 /nfs/dbraw/zinc/99/56/02/556995602.db2.gz WQHANZFTIDBCLA-RUZDIDTESA-N 1 2 442.538 5.404 50 0 IKAALO Cc1ccc(C)c(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4F)o3)c3ccccc3)CC2)c1 ZINC000020178560 556995767 /nfs/dbraw/zinc/99/57/67/556995767.db2.gz IWRQLJFTIUYNSZ-RUZDIDTESA-N 1 2 442.538 5.404 50 0 IKAALO O=C1S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1C[NH+]1CCCCC1 ZINC000020265839 557004367 /nfs/dbraw/zinc/00/43/67/557004367.db2.gz LCSYSFBFQJRYFP-HZHRSRAPSA-N 1 2 431.561 5.169 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1cc(C)cc(C)c1 ZINC000033275363 557053959 /nfs/dbraw/zinc/05/39/59/557053959.db2.gz FGQRFGSJJKUVFO-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)[nH+]1 ZINC000082230355 557061597 /nfs/dbraw/zinc/06/15/97/557061597.db2.gz ZTDZUXBBYFVHGP-UHFFFAOYSA-N 1 2 434.519 5.610 50 0 IKAALO CSc1cccc(NC(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c1 ZINC000082230598 557061935 /nfs/dbraw/zinc/06/19/35/557061935.db2.gz WZNCTECNVUYCFB-UHFFFAOYSA-N 1 2 434.569 5.495 50 0 IKAALO Cc1ccccc1-c1cc(C(=O)N2CC[NH+](C/C=C\c3ccccc3)CC2)c2ccccc2n1 ZINC000033288701 557066111 /nfs/dbraw/zinc/06/61/11/557066111.db2.gz WHDJEZJDGYQYBY-LCYFTJDESA-N 1 2 447.582 5.681 50 0 IKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c(C)c1 ZINC000033290006 557071796 /nfs/dbraw/zinc/07/17/96/557071796.db2.gz UWIJYRUHUNBFGU-UHFFFAOYSA-N 1 2 435.640 5.444 50 0 IKAALO COc1ccc(Cn2ccc3c2cc[nH+]c3SCC(=O)NCCC2=CCCCC2)cc1 ZINC000033298452 557074284 /nfs/dbraw/zinc/07/42/84/557074284.db2.gz UUWUYHOHEYWCCP-UHFFFAOYSA-N 1 2 435.593 5.192 50 0 IKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023454235 557092897 /nfs/dbraw/zinc/09/28/97/557092897.db2.gz XRGVKFAVGPXYPX-VWLOTQADSA-N 1 2 444.962 5.942 50 0 IKAALO Cl/C(=C\c1ccccc1)c1[nH+]c2ccc(Cl)cn2c1Nc1ccc2c(c1)OCCO2 ZINC000004789129 557119839 /nfs/dbraw/zinc/11/98/39/557119839.db2.gz VZWYWDPVUGBDHG-PDGQHHTCSA-N 1 2 438.314 6.239 50 0 IKAALO Cc1ccc(Nc2c(-c3cc(Br)ccc3F)[nH+]c3ccc(Cl)cn32)cc1 ZINC000004793986 557126124 /nfs/dbraw/zinc/12/61/24/557126124.db2.gz LUFSDKQHMUGYHP-UHFFFAOYSA-N 1 2 430.708 6.608 50 0 IKAALO CC[C@@H](c1nnc(SCc2csc(-c3ccccc3)n2)n1Cc1ccccc1)[NH+](C)C ZINC000023983193 557129635 /nfs/dbraw/zinc/12/96/35/557129635.db2.gz SBPRRODYBPAACX-NRFANRHFSA-N 1 2 449.649 5.755 50 0 IKAALO C[C@@H](c1nnc(SCc2cccc(F)c2F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011416121 557143173 /nfs/dbraw/zinc/14/31/73/557143173.db2.gz HUQWWRKMBACIJN-HNNXBMFYSA-N 1 2 432.515 5.524 50 0 IKAALO COc1cc(C)c(NC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)cc1OC ZINC000024496484 557148365 /nfs/dbraw/zinc/14/83/65/557148365.db2.gz MAMUSAFFURSHPB-UHFFFAOYSA-N 1 2 433.533 5.205 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1cc(-c3ccccc3)on1)CC2 ZINC000024601318 557152518 /nfs/dbraw/zinc/15/25/18/557152518.db2.gz VUDDTIJCBRNGMX-RUZDIDTESA-N 1 2 432.545 5.568 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1cc(-c3ccccc3)on1)CC2 ZINC000024601318 557152521 /nfs/dbraw/zinc/15/25/21/557152521.db2.gz VUDDTIJCBRNGMX-RUZDIDTESA-N 1 2 432.545 5.568 50 0 IKAALO O=C(NCc1ccc(-n2cc[nH+]c2)nc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000024979490 557185166 /nfs/dbraw/zinc/18/51/66/557185166.db2.gz YJSJUSOCHQIBDY-UHFFFAOYSA-N 1 2 439.906 5.066 50 0 IKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H]2c2cccn2C)cs1)c1ccc(Cl)c(Cl)c1 ZINC000025051710 557191302 /nfs/dbraw/zinc/19/13/02/557191302.db2.gz DBQSGZSRVOARCP-FQEVSTJZSA-N 1 2 449.407 5.810 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H]2c2cccn2C)cs1)c1ccc(Cl)c(Cl)c1 ZINC000025051710 557191307 /nfs/dbraw/zinc/19/13/07/557191307.db2.gz DBQSGZSRVOARCP-FQEVSTJZSA-N 1 2 449.407 5.810 50 0 IKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H]2c2cccn2C)cs1)c1ccc(Cl)c(Cl)c1 ZINC000025051704 557191372 /nfs/dbraw/zinc/19/13/72/557191372.db2.gz DBQSGZSRVOARCP-HXUWFJFHSA-N 1 2 449.407 5.810 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H]2c2cccn2C)cs1)c1ccc(Cl)c(Cl)c1 ZINC000025051704 557191377 /nfs/dbraw/zinc/19/13/77/557191377.db2.gz DBQSGZSRVOARCP-HXUWFJFHSA-N 1 2 449.407 5.810 50 0 IKAALO Cc1cccn2cc(COc3cccc(C(=O)N(C)c4nc5ccccc5s4)c3)[nH+]c12 ZINC000025058117 557192333 /nfs/dbraw/zinc/19/23/33/557192333.db2.gz KHKIVIRKVUXMDS-UHFFFAOYSA-N 1 2 428.517 5.108 50 0 IKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)s1 ZINC000096280618 557193874 /nfs/dbraw/zinc/19/38/74/557193874.db2.gz XRLLHSZQYNDNIY-IBGZPJMESA-N 1 2 441.666 6.052 50 0 IKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)s1 ZINC000096280618 557193877 /nfs/dbraw/zinc/19/38/77/557193877.db2.gz XRLLHSZQYNDNIY-IBGZPJMESA-N 1 2 441.666 6.052 50 0 IKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1 ZINC000025329876 557204607 /nfs/dbraw/zinc/20/46/07/557204607.db2.gz SCTQJVXGCFVDMU-JXMROGBWSA-N 1 2 447.582 5.681 50 0 IKAALO O=C(Nc1ccc(Cl)cc1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025392830 557207721 /nfs/dbraw/zinc/20/77/21/557207721.db2.gz FJHPBGSLXVLRHX-UHFFFAOYSA-N 1 2 427.935 5.699 50 0 IKAALO O=C(Nc1ccc(Cl)cc1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025392830 557207723 /nfs/dbraw/zinc/20/77/23/557207723.db2.gz FJHPBGSLXVLRHX-UHFFFAOYSA-N 1 2 427.935 5.699 50 0 IKAALO Cc1ccc(-c2nc(CSc3nnc(C[NH+]4CCCC4)n3Cc3ccccc3)co2)cc1 ZINC000024912915 557217672 /nfs/dbraw/zinc/21/76/72/557217672.db2.gz IXIZAXYREWLSGJ-UHFFFAOYSA-N 1 2 445.592 5.178 50 0 IKAALO Cc1cccc(CNC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023321115 557232326 /nfs/dbraw/zinc/23/23/26/557232326.db2.gz PZZCUTDCTJSMOW-VWLOTQADSA-N 1 2 433.983 5.265 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)Nc3ccc(Br)cc3)ccc2[nH+]1 ZINC000032953960 557261823 /nfs/dbraw/zinc/26/18/23/557261823.db2.gz IUPSBCUJQPBGLF-UHFFFAOYSA-N 1 2 427.346 5.796 50 0 IKAALO CC[C@@H](C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023327727 557313939 /nfs/dbraw/zinc/31/39/39/557313939.db2.gz GEPUTQZHGZGHBR-CLJLJLNGSA-N 1 2 432.995 5.767 50 0 IKAALO COc1cccc(NC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023328023 557314936 /nfs/dbraw/zinc/31/49/36/557314936.db2.gz NIQMMKFOCPQSIN-DEOSSOPVSA-N 1 2 435.955 5.288 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)Nc3ccccc3Br)ccc2[nH+]1 ZINC000032953952 557320692 /nfs/dbraw/zinc/32/06/92/557320692.db2.gz PKKKBTDALURUIE-UHFFFAOYSA-N 1 2 427.346 5.796 50 0 IKAALO CCn1c(CCc2ccccc2NC(=O)Cc2c(F)cccc2Cl)[nH+]c2ccccc21 ZINC000033019735 557320924 /nfs/dbraw/zinc/32/09/24/557320924.db2.gz RTRPNDXIEPUZNC-UHFFFAOYSA-N 1 2 435.930 5.815 50 0 IKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329562 557339351 /nfs/dbraw/zinc/33/93/51/557339351.db2.gz JPUJOAYPPFSHFM-HSZRJFAPSA-N 1 2 426.894 5.166 50 0 IKAALO O=C(c1c(F)cccc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023331812 557343938 /nfs/dbraw/zinc/34/39/38/557343938.db2.gz ORJQQQUMZBELKD-QHCPKHFHSA-N 1 2 426.894 5.166 50 0 IKAALO CC[C@@H](C(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023331273 557344222 /nfs/dbraw/zinc/34/42/22/557344222.db2.gz KOQKERIPOWOKEV-RUZDIDTESA-N 1 2 434.530 5.392 50 0 IKAALO CCOc1ccccc1NC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023333663 557347691 /nfs/dbraw/zinc/34/76/91/557347691.db2.gz XRVMPUOMFGLGDB-RUZDIDTESA-N 1 2 449.982 5.678 50 0 IKAALO COc1ccc(NC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C)c1 ZINC000023333782 557347735 /nfs/dbraw/zinc/34/77/35/557347735.db2.gz HLVRVWQXIQGYNA-RUZDIDTESA-N 1 2 449.982 5.596 50 0 IKAALO Cc1ccc(F)c(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1F ZINC000023335629 557348283 /nfs/dbraw/zinc/34/82/83/557348283.db2.gz AFZMOXIFSIFNGU-XMMPIXPASA-N 1 2 440.921 5.474 50 0 IKAALO O=C(c1ccccc1C(F)(F)F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023336113 557348878 /nfs/dbraw/zinc/34/88/78/557348878.db2.gz UTQUPTPDIIYTMF-HSZRJFAPSA-N 1 2 442.456 5.392 50 0 IKAALO COc1ccc(C)cc1NC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023334611 557349354 /nfs/dbraw/zinc/34/93/54/557349354.db2.gz UHDZXGOMTLCGQY-RUZDIDTESA-N 1 2 449.982 5.596 50 0 IKAALO O=C(c1cccc(C(F)(F)F)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023335156 557349930 /nfs/dbraw/zinc/34/99/30/557349930.db2.gz ITWJRYNCQWHFIM-QHCPKHFHSA-N 1 2 442.456 5.392 50 0 IKAALO O=C(c1cccc(C(F)(F)F)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023335157 557350002 /nfs/dbraw/zinc/35/00/02/557350002.db2.gz ITWJRYNCQWHFIM-HSZRJFAPSA-N 1 2 442.456 5.392 50 0 IKAALO O=C(c1cccc2ccccc21)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023455484 557362441 /nfs/dbraw/zinc/36/24/41/557362441.db2.gz LBMNHKMTSNDJBA-HHHXNRCGSA-N 1 2 440.974 6.041 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@H](c2ccc(Br)cc2)[NH2+][C@@H]1c1ccc(Br)cc1 ZINC000103231469 557428064 /nfs/dbraw/zinc/42/80/64/557428064.db2.gz FFAINGUAPNUNTI-KZBLUPIWSA-N 1 2 437.175 5.439 50 0 IKAALO Fc1ccc(-c2nc(CSc3[nH+]cnc4c3cnn4-c3ccc(F)cc3)cs2)cc1 ZINC000014803948 557457294 /nfs/dbraw/zinc/45/72/94/557457294.db2.gz RCSHUJYFHFAPLR-UHFFFAOYSA-N 1 2 437.500 5.510 50 0 IKAALO COC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2cc(Cl)ccc2[C@H]1c1ccccc1 ZINC000225506697 557731701 /nfs/dbraw/zinc/73/17/01/557731701.db2.gz WRSMDSCXWRRHGS-JOCHJYFZSA-N 1 2 425.315 5.650 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)c1=S ZINC000229999412 557835008 /nfs/dbraw/zinc/83/50/08/557835008.db2.gz AWGRFAHOYQYNSJ-DOTOQJQBSA-N 1 2 445.683 5.465 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)c1=S ZINC000229999412 557835010 /nfs/dbraw/zinc/83/50/10/557835010.db2.gz AWGRFAHOYQYNSJ-DOTOQJQBSA-N 1 2 445.683 5.465 50 0 IKAALO CC[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1)C(=O)OC ZINC000003658757 562937508 /nfs/dbraw/zinc/93/75/08/562937508.db2.gz XVFUXASHPCAHOF-HXUWFJFHSA-N 1 2 433.533 5.140 50 0 IKAALO CCOC(=O)[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1 ZINC000003658750 562937510 /nfs/dbraw/zinc/93/75/10/562937510.db2.gz OACRKUQJSHASPK-INIZCTEOSA-N 1 2 433.533 5.140 50 0 IKAALO CCOC(=O)[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1 ZINC000003658749 562937519 /nfs/dbraw/zinc/93/75/19/562937519.db2.gz OACRKUQJSHASPK-MRXNPFEDSA-N 1 2 433.533 5.140 50 0 IKAALO CC[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1)C(=O)OC ZINC000003658756 562937521 /nfs/dbraw/zinc/93/75/21/562937521.db2.gz XVFUXASHPCAHOF-FQEVSTJZSA-N 1 2 433.533 5.140 50 0 IKAALO OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@H](c1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000008442141 562949455 /nfs/dbraw/zinc/94/94/55/562949455.db2.gz SHIHXAYCUFPIKZ-QFIPXVFZSA-N 1 2 443.761 6.369 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3[nH+]2)cc1 ZINC000008590480 562951707 /nfs/dbraw/zinc/95/17/07/562951707.db2.gz ADZXIUJLAMZAKC-UHFFFAOYSA-N 1 2 443.503 5.565 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)COc4cccc(C)c4)ccc3[nH+]2)cc1 ZINC000008590492 562951712 /nfs/dbraw/zinc/95/17/12/562951712.db2.gz IIRBOEKIJUVBJE-UHFFFAOYSA-N 1 2 427.504 5.621 50 0 IKAALO CCn1c2ccccc2c2sc(C(=O)NCCC[N@H+](CC)c3cccc(C)c3)cc2c1=O ZINC000008599369 562954727 /nfs/dbraw/zinc/95/47/27/562954727.db2.gz BKAHTXKKKKLMBY-UHFFFAOYSA-N 1 2 447.604 5.191 50 0 IKAALO CCn1c2ccccc2c2sc(C(=O)NCCC[N@@H+](CC)c3cccc(C)c3)cc2c1=O ZINC000008599369 562954728 /nfs/dbraw/zinc/95/47/28/562954728.db2.gz BKAHTXKKKKLMBY-UHFFFAOYSA-N 1 2 447.604 5.191 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2c(s1)c1cc(C)ccc1[nH]c2=O)c1ccc(C)cc1 ZINC000008603771 562956065 /nfs/dbraw/zinc/95/60/65/562956065.db2.gz GIHZLTLTCPYBRH-UHFFFAOYSA-N 1 2 433.577 5.006 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc2c(s1)c1cc(C)ccc1[nH]c2=O)c1ccc(C)cc1 ZINC000008603771 562956067 /nfs/dbraw/zinc/95/60/67/562956067.db2.gz GIHZLTLTCPYBRH-UHFFFAOYSA-N 1 2 433.577 5.006 50 0 IKAALO COc1ccc(Cl)c2sc(N(CCCn3cc[nH+]c3)C(=O)c3cccc(F)c3)nc21 ZINC000010381625 562978672 /nfs/dbraw/zinc/97/86/72/562978672.db2.gz LKZKXSNWJQTESF-UHFFFAOYSA-N 1 2 444.919 5.031 50 0 IKAALO O=C(Nc1ccc(C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)cc1)c1cccs1 ZINC000012541530 568743880 /nfs/dbraw/zinc/74/38/80/568743880.db2.gz NFEICRIACUFXTC-UHFFFAOYSA-N 1 2 430.533 5.329 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@@H](CC)C(=O)OC)cc1 ZINC000003658787 568752830 /nfs/dbraw/zinc/75/28/30/568752830.db2.gz APDKFHHHPHAMND-NRFANRHFSA-N 1 2 447.560 5.530 50 0 IKAALO Cc1ccccc1CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1 ZINC000003658703 568753292 /nfs/dbraw/zinc/75/32/92/568753292.db2.gz SWBPTHQEBNDGLD-UHFFFAOYSA-N 1 2 425.532 6.827 50 0 IKAALO CC[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1OC)C(=O)OC ZINC000003658725 568753390 /nfs/dbraw/zinc/75/33/90/568753390.db2.gz CCPGULAPWHKWQR-FQEVSTJZSA-N 1 2 433.533 5.140 50 0 IKAALO Cc1cccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)c1 ZINC000003658669 568753413 /nfs/dbraw/zinc/75/34/13/568753413.db2.gz GMPTYJBHCDGUNE-UHFFFAOYSA-N 1 2 425.532 6.827 50 0 IKAALO CC[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1OC)C(=O)OC ZINC000003658726 568753628 /nfs/dbraw/zinc/75/36/28/568753628.db2.gz CCPGULAPWHKWQR-HXUWFJFHSA-N 1 2 433.533 5.140 50 0 IKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCc1cccc(F)c1 ZINC000003658731 568753638 /nfs/dbraw/zinc/75/36/38/568753638.db2.gz MMBDMDJUJQGLOK-UHFFFAOYSA-N 1 2 441.531 6.528 50 0 IKAALO Cc1cc2occ(CC(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)c2cc1C ZINC000015317900 568758137 /nfs/dbraw/zinc/75/81/37/568758137.db2.gz JCXSTDDCQWLFFL-UHFFFAOYSA-N 1 2 431.561 5.246 50 0 IKAALO Cc1cc2occ(CC(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)c2cc1C ZINC000015317900 568758138 /nfs/dbraw/zinc/75/81/38/568758138.db2.gz JCXSTDDCQWLFFL-UHFFFAOYSA-N 1 2 431.561 5.246 50 0 IKAALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)[N@H+](C)Cc1ccccc1N1CCCC1 ZINC000012651018 568774124 /nfs/dbraw/zinc/77/41/24/568774124.db2.gz IXOJOGRGSKXZBT-SFHVURJKSA-N 1 2 444.604 5.445 50 0 IKAALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)[N@@H+](C)Cc1ccccc1N1CCCC1 ZINC000012651018 568774126 /nfs/dbraw/zinc/77/41/26/568774126.db2.gz IXOJOGRGSKXZBT-SFHVURJKSA-N 1 2 444.604 5.445 50 0 IKAALO COC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000015823461 568840261 /nfs/dbraw/zinc/84/02/61/568840261.db2.gz UKHNGLTUAAAPSW-UHFFFAOYSA-N 1 2 446.981 5.060 50 0 IKAALO COC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000015823461 568840263 /nfs/dbraw/zinc/84/02/63/568840263.db2.gz UKHNGLTUAAAPSW-UHFFFAOYSA-N 1 2 446.981 5.060 50 0 IKAALO CC(C)c1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000015859349 568847534 /nfs/dbraw/zinc/84/75/34/568847534.db2.gz FFMUOVHKCKPZKG-RUZDIDTESA-N 1 2 444.531 5.823 50 0 IKAALO COc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000015859373 568847586 /nfs/dbraw/zinc/84/75/86/568847586.db2.gz NWJRNYMVJVMSBM-HSZRJFAPSA-N 1 2 448.544 5.177 50 0 IKAALO Cc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000015859415 568847673 /nfs/dbraw/zinc/84/76/73/568847673.db2.gz DRUAKRDKCFYUMS-HSZRJFAPSA-N 1 2 432.545 5.477 50 0 IKAALO CC(C)c1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000015859350 568847693 /nfs/dbraw/zinc/84/76/93/568847693.db2.gz FFMUOVHKCKPZKG-VWLOTQADSA-N 1 2 444.531 5.823 50 0 IKAALO Cc1ccc(C(=O)Nc2c3ccccc3oc2[C@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859565 568847802 /nfs/dbraw/zinc/84/78/02/568847802.db2.gz IQEZXLLTRWRYMB-VWLOTQADSA-N 1 2 426.516 5.415 50 0 IKAALO Cc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859534 568847903 /nfs/dbraw/zinc/84/79/03/568847903.db2.gz QOMQNVJWFQYLFI-VWLOTQADSA-N 1 2 426.516 5.415 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(C)cc2C)c1 ZINC000015870473 568851607 /nfs/dbraw/zinc/85/16/07/568851607.db2.gz XVVUUYKWNOAPKP-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000015870451 568851783 /nfs/dbraw/zinc/85/17/83/568851783.db2.gz HVJFESMDGPRURX-UHFFFAOYSA-N 1 2 447.604 5.567 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1 ZINC000015870538 568851875 /nfs/dbraw/zinc/85/18/75/568851875.db2.gz PXNCDZNVOJTJCZ-UHFFFAOYSA-N 1 2 445.588 5.038 50 0 IKAALO CC(C)Cc1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1 ZINC000015870550 568851892 /nfs/dbraw/zinc/85/18/92/568851892.db2.gz FTOLRYCNPUIOPL-UHFFFAOYSA-N 1 2 447.604 5.358 50 0 IKAALO CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1 ZINC000015870654 568851960 /nfs/dbraw/zinc/85/19/60/568851960.db2.gz HQIKCOQHMXIONC-UHFFFAOYSA-N 1 2 433.577 5.283 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000015870487 568852001 /nfs/dbraw/zinc/85/20/01/568852001.db2.gz BWIUDHIKPWCJLY-UHFFFAOYSA-N 1 2 439.968 5.296 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccccc2CC)cc1 ZINC000015870787 568852189 /nfs/dbraw/zinc/85/21/89/568852189.db2.gz PJFXIYZBGRNREK-UHFFFAOYSA-N 1 2 447.604 5.595 50 0 IKAALO O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000015880245 568854294 /nfs/dbraw/zinc/85/42/94/568854294.db2.gz BTDWBLWAGKTPCL-UHFFFAOYSA-N 1 2 429.998 5.086 50 0 IKAALO O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000015880245 568854295 /nfs/dbraw/zinc/85/42/95/568854295.db2.gz BTDWBLWAGKTPCL-UHFFFAOYSA-N 1 2 429.998 5.086 50 0 IKAALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1ccc(C(=O)OC2CCCCC2)cc1 ZINC000001777785 568906655 /nfs/dbraw/zinc/90/66/55/568906655.db2.gz MELKPBHKBGOZBS-UHFFFAOYSA-N 1 2 432.520 5.953 50 0 IKAALO CCc1ccc(N(C(C)=O)c2nc(C[NH2+][C@H](c3cccs3)c3ccccc3)cs2)cc1 ZINC000089284885 568918143 /nfs/dbraw/zinc/91/81/43/568918143.db2.gz GPHUIZGUTRFXED-DEOSSOPVSA-N 1 2 447.629 6.331 50 0 IKAALO COc1ccccc1CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000006582584 568933964 /nfs/dbraw/zinc/93/39/64/568933964.db2.gz MCHXCYXVUZFQNC-KRWDZBQOSA-N 1 2 426.561 5.254 50 0 IKAALO CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H]([NH2+]C1CCCCC1)C(Cl)(Cl)Cl ZINC000027024444 568939254 /nfs/dbraw/zinc/93/92/54/568939254.db2.gz KBOJCECEPHHEFJ-MPKXVKKWSA-N 1 2 436.638 5.312 50 0 IKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073435 568945902 /nfs/dbraw/zinc/94/59/02/568945902.db2.gz QWCJSYLEDKFOQU-JOCHJYFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073435 568945903 /nfs/dbraw/zinc/94/59/03/568945903.db2.gz QWCJSYLEDKFOQU-JOCHJYFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)cc1 ZINC000036072217 568945967 /nfs/dbraw/zinc/94/59/67/568945967.db2.gz QYROPUXDVFAZKN-UHFFFAOYSA-N 1 2 425.532 5.115 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)cc1 ZINC000036072217 568945970 /nfs/dbraw/zinc/94/59/70/568945970.db2.gz QYROPUXDVFAZKN-UHFFFAOYSA-N 1 2 425.532 5.115 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NCc2cccnc2)co1)[C@@H](C)c1ccccc1 ZINC000036073528 568946387 /nfs/dbraw/zinc/94/63/87/568946387.db2.gz AFVHDCUPPNEZFN-NRFANRHFSA-N 1 2 440.547 5.071 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NCc2cccnc2)co1)[C@@H](C)c1ccccc1 ZINC000036073528 568946390 /nfs/dbraw/zinc/94/63/90/568946390.db2.gz AFVHDCUPPNEZFN-NRFANRHFSA-N 1 2 440.547 5.071 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073586 568946528 /nfs/dbraw/zinc/94/65/28/568946528.db2.gz FYXDAPCTFZEHSQ-QFIPXVFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073586 568946531 /nfs/dbraw/zinc/94/65/31/568946531.db2.gz FYXDAPCTFZEHSQ-QFIPXVFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073587 568946618 /nfs/dbraw/zinc/94/66/18/568946618.db2.gz FYXDAPCTFZEHSQ-JOCHJYFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073587 568946619 /nfs/dbraw/zinc/94/66/19/568946619.db2.gz FYXDAPCTFZEHSQ-JOCHJYFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073567 568946649 /nfs/dbraw/zinc/94/66/49/568946649.db2.gz WXRZIONCTRCYHZ-OAQYLSRUSA-N 1 2 443.547 5.578 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073567 568946652 /nfs/dbraw/zinc/94/66/52/568946652.db2.gz WXRZIONCTRCYHZ-OAQYLSRUSA-N 1 2 443.547 5.578 50 0 IKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC2CC2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083147 568947006 /nfs/dbraw/zinc/94/70/06/568947006.db2.gz GMSJYWYHAWFNDI-MRXNPFEDSA-N 1 2 443.469 5.349 50 0 IKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC2CC2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083147 568947007 /nfs/dbraw/zinc/94/70/07/568947007.db2.gz GMSJYWYHAWFNDI-MRXNPFEDSA-N 1 2 443.469 5.349 50 0 IKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC2CC2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083146 568947038 /nfs/dbraw/zinc/94/70/38/568947038.db2.gz GMSJYWYHAWFNDI-INIZCTEOSA-N 1 2 443.469 5.349 50 0 IKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC2CC2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083146 568947039 /nfs/dbraw/zinc/94/70/39/568947039.db2.gz GMSJYWYHAWFNDI-INIZCTEOSA-N 1 2 443.469 5.349 50 0 IKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)C[C@@H]2CCCO2)o1)(c1ccccc1)c1ccccc1 ZINC000036145499 568961793 /nfs/dbraw/zinc/96/17/93/568961793.db2.gz VVFBWLQRRFJIOT-VWLOTQADSA-N 1 2 443.543 5.338 50 0 IKAALO OC(c1ccc(C[N@H+](Cc2ccco2)C[C@@H]2CCCO2)o1)(c1ccccc1)c1ccccc1 ZINC000036145499 568961795 /nfs/dbraw/zinc/96/17/95/568961795.db2.gz VVFBWLQRRFJIOT-VWLOTQADSA-N 1 2 443.543 5.338 50 0 IKAALO OC(c1ccc(C[NH+](Cc2ccco2)Cc2ccco2)o1)(c1ccccc1)c1ccccc1 ZINC000036145482 568961799 /nfs/dbraw/zinc/96/17/99/568961799.db2.gz MHQWEGLSWOASRP-UHFFFAOYSA-N 1 2 439.511 5.952 50 0 IKAALO CC[N@H+](CCCNC(=O)Cn1c(-c2cccs2)cc2ccccc21)c1cccc(C)c1 ZINC000064816488 568964126 /nfs/dbraw/zinc/96/41/26/568964126.db2.gz VXOKJJHEQFQKIM-UHFFFAOYSA-N 1 2 431.605 5.711 50 0 IKAALO CC[N@@H+](CCCNC(=O)Cn1c(-c2cccs2)cc2ccccc21)c1cccc(C)c1 ZINC000064816488 568964128 /nfs/dbraw/zinc/96/41/28/568964128.db2.gz VXOKJJHEQFQKIM-UHFFFAOYSA-N 1 2 431.605 5.711 50 0 IKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@H](C)O ZINC000036304722 568994700 /nfs/dbraw/zinc/99/47/00/568994700.db2.gz PQEWXKRFZSAGMZ-FQEVSTJZSA-N 1 2 431.536 5.257 50 0 IKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](Cc1ccco1)C[C@H](C)O ZINC000036304722 568994702 /nfs/dbraw/zinc/99/47/02/568994702.db2.gz PQEWXKRFZSAGMZ-FQEVSTJZSA-N 1 2 431.536 5.257 50 0 IKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)N(C)CC)cc2)[nH+]1 ZINC000006802223 568995460 /nfs/dbraw/zinc/99/54/60/568995460.db2.gz RZIQPEUXILJNJE-UHFFFAOYSA-N 1 2 426.630 5.192 50 0 IKAALO Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1 ZINC000036311754 568998270 /nfs/dbraw/zinc/99/82/70/568998270.db2.gz CIGPVEBXLWEFGX-AREMUKBSSA-N 1 2 447.623 5.074 50 0 IKAALO Cc1ccc(C)c([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000036344516 569080293 /nfs/dbraw/zinc/08/02/93/569080293.db2.gz QHOGCJLEQBUCTO-MHZLTWQESA-N 1 2 441.550 5.179 50 0 IKAALO Cc1ccc(C)c([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000036344516 569080294 /nfs/dbraw/zinc/08/02/94/569080294.db2.gz QHOGCJLEQBUCTO-MHZLTWQESA-N 1 2 441.550 5.179 50 0 IKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3cccc(F)c3)C2)c1 ZINC000036344793 569080318 /nfs/dbraw/zinc/08/03/18/569080318.db2.gz NMCLXXYXEBMPEV-HHHXNRCGSA-N 1 2 441.550 5.179 50 0 IKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3cccc(F)c3)C2)c1 ZINC000036344793 569080319 /nfs/dbraw/zinc/08/03/19/569080319.db2.gz NMCLXXYXEBMPEV-HHHXNRCGSA-N 1 2 441.550 5.179 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3C)C2)c(C)c1 ZINC000036344987 569080481 /nfs/dbraw/zinc/08/04/81/569080481.db2.gz SBKVFUMURSZDEY-NDEPHWFRSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3C)C2)c(C)c1 ZINC000036344987 569080482 /nfs/dbraw/zinc/08/04/82/569080482.db2.gz SBKVFUMURSZDEY-NDEPHWFRSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@@H]2CC(c3ccccc3F)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000036345739 569080905 /nfs/dbraw/zinc/08/09/05/569080905.db2.gz LMLSEFUUNCKYMV-MHZLTWQESA-N 1 2 441.550 5.179 50 0 IKAALO Cc1ccc([C@@H]2CC(c3ccccc3F)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000036345739 569080906 /nfs/dbraw/zinc/08/09/06/569080906.db2.gz LMLSEFUUNCKYMV-MHZLTWQESA-N 1 2 441.550 5.179 50 0 IKAALO FC(F)(F)c1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347492 569081519 /nfs/dbraw/zinc/08/15/19/569081519.db2.gz KREAUFDUBKJXMS-NRFANRHFSA-N 1 2 439.308 6.809 50 0 IKAALO FC(F)(F)c1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347492 569081520 /nfs/dbraw/zinc/08/15/20/569081520.db2.gz KREAUFDUBKJXMS-NRFANRHFSA-N 1 2 439.308 6.809 50 0 IKAALO COc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2Cl)c(OC)c1OC ZINC000036348522 569081911 /nfs/dbraw/zinc/08/19/11/569081911.db2.gz BJCHNKZNEWSCRO-JOCHJYFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2Cl)c(OC)c1OC ZINC000036348522 569081912 /nfs/dbraw/zinc/08/19/12/569081912.db2.gz BJCHNKZNEWSCRO-JOCHJYFZSA-N 1 2 426.944 5.163 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4ccccc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000006837547 569084864 /nfs/dbraw/zinc/08/48/64/569084864.db2.gz OOMXCHKNGUYHJX-UHFFFAOYSA-N 1 2 429.568 5.238 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036442628 569110639 /nfs/dbraw/zinc/11/06/39/569110639.db2.gz ZKCISRBICYOKTK-DEOSSOPVSA-N 1 2 448.617 5.198 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036442628 569110642 /nfs/dbraw/zinc/11/06/42/569110642.db2.gz ZKCISRBICYOKTK-DEOSSOPVSA-N 1 2 448.617 5.198 50 0 IKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[nH+]1 ZINC000017013310 569170755 /nfs/dbraw/zinc/17/07/55/569170755.db2.gz TZGDKHNGVJIWGI-UHFFFAOYSA-N 1 2 441.457 5.400 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)[nH+]1 ZINC000017013117 569170791 /nfs/dbraw/zinc/17/07/91/569170791.db2.gz YBPVFNRRAXSGQS-UHFFFAOYSA-N 1 2 436.947 5.816 50 0 IKAALO Cc1ccc(C)c(NC(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c1 ZINC000017026405 569171102 /nfs/dbraw/zinc/17/11/02/569171102.db2.gz ZUJTWYWDOFKBFH-UHFFFAOYSA-N 1 2 430.556 5.780 50 0 IKAALO O=C(OCc1ccccc1)[C@@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000036094586 569181090 /nfs/dbraw/zinc/18/10/90/569181090.db2.gz XOAGXYJGAZOTAA-GDLZYMKVSA-N 1 2 435.567 6.044 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NC(C)(C)C)c3ccccc3)c2cc1C ZINC000037397181 569193176 /nfs/dbraw/zinc/19/31/76/569193176.db2.gz FPFVAWUQTVPMRQ-SANMLTNESA-N 1 2 443.566 5.887 50 0 IKAALO CCC[C@H](C(=O)N1CCOCC1)n1c(Cc2ccccc2Cl)[nH+]c2cc(C)c(C)cc21 ZINC000037397639 569193690 /nfs/dbraw/zinc/19/36/90/569193690.db2.gz WNJOLTXZMVQIEU-JOCHJYFZSA-N 1 2 439.987 5.097 50 0 IKAALO Cc1cc2[nH+]c(Cc3cccc(Cl)c3)n([C@@H](C)C(=O)N(C)Cc3ccccc3)c2cc1C ZINC000037398201 569193742 /nfs/dbraw/zinc/19/37/42/569193742.db2.gz FCHRVAADHYGPRQ-FQEVSTJZSA-N 1 2 445.994 6.117 50 0 IKAALO CC[C@@H](C(=O)NCc1ccncc1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccccc1Cl ZINC000037398586 569193881 /nfs/dbraw/zinc/19/38/81/569193881.db2.gz QVHYIFXLKLYUJJ-QHCPKHFHSA-N 1 2 446.982 5.560 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(Cl)cc3Cl)n(CC(=O)NCc3ccco3)c2cc1C ZINC000037398870 569194203 /nfs/dbraw/zinc/19/42/03/569194203.db2.gz QQOGZFMWFKONQW-UHFFFAOYSA-N 1 2 442.346 5.460 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000037523129 569198389 /nfs/dbraw/zinc/19/83/89/569198389.db2.gz GDGXNOJBBZEIQF-QHCPKHFHSA-N 1 2 430.470 5.519 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000037523129 569198391 /nfs/dbraw/zinc/19/83/91/569198391.db2.gz GDGXNOJBBZEIQF-QHCPKHFHSA-N 1 2 430.470 5.519 50 0 IKAALO Cc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000037559577 569200922 /nfs/dbraw/zinc/20/09/22/569200922.db2.gz 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CC[C@@H](C)Cc1c(C)sc2[nH]c(C[N@H+](Cc3cccs3)C[C@H]3CCCO3)nc(=O)c12 ZINC000240412888 569269079 /nfs/dbraw/zinc/26/90/79/569269079.db2.gz FONVBWNPBIDONO-NVXWUHKLSA-N 1 2 445.654 5.537 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000002447575 569304476 /nfs/dbraw/zinc/30/44/76/569304476.db2.gz GEGJELBSPRYVMD-UHFFFAOYSA-N 1 2 444.347 5.162 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccccc2C(C)(C)C)cc1 ZINC000002451420 569305534 /nfs/dbraw/zinc/30/55/34/569305534.db2.gz MDLGLGNNFHREKN-UHFFFAOYSA-N 1 2 431.565 5.152 50 0 IKAALO COc1cc2c(cc1NC(=O)C[N@H+](C)Cc1ccc(Cl)c(Cl)c1)oc1ccccc12 ZINC000013038052 569307724 /nfs/dbraw/zinc/30/77/24/569307724.db2.gz ISAXJVRSOQMEOV-UHFFFAOYSA-N 1 2 443.330 5.972 50 0 IKAALO COc1cc2c(cc1NC(=O)C[N@@H+](C)Cc1ccc(Cl)c(Cl)c1)oc1ccccc12 ZINC000013038052 569307726 /nfs/dbraw/zinc/30/77/26/569307726.db2.gz ISAXJVRSOQMEOV-UHFFFAOYSA-N 1 2 443.330 5.972 50 0 IKAALO C[N@H+](Cc1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013068811 569308941 /nfs/dbraw/zinc/30/89/41/569308941.db2.gz TURVVGRYOJHXBG-NRFANRHFSA-N 1 2 432.873 6.171 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013068811 569308943 /nfs/dbraw/zinc/30/89/43/569308943.db2.gz TURVVGRYOJHXBG-NRFANRHFSA-N 1 2 432.873 6.171 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)[nH+]c2ccccc21 ZINC000013348343 569313064 /nfs/dbraw/zinc/31/30/64/569313064.db2.gz OXNWHHQZMNPHGV-UHFFFAOYSA-N 1 2 442.519 5.257 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)NCc3cccc(OC)c3)cc2)[nH+]c2ccccc21 ZINC000013348352 569313083 /nfs/dbraw/zinc/31/30/83/569313083.db2.gz LLCWTPHYVIYSOE-UHFFFAOYSA-N 1 2 428.536 5.172 50 0 IKAALO CCc1ccc([C@@H]2N(Cc3ccc(F)cc3Cl)CCC[N@@H+]2Cc2ccccc2C)cc1 ZINC000019330606 569318611 /nfs/dbraw/zinc/31/86/11/569318611.db2.gz UQJLROKQVHLPQH-MHZLTWQESA-N 1 2 437.002 6.757 50 0 IKAALO CCc1ccc([C@@H]2N(Cc3ccc(F)cc3Cl)CCC[N@H+]2Cc2ccccc2C)cc1 ZINC000019330606 569318612 /nfs/dbraw/zinc/31/86/12/569318612.db2.gz UQJLROKQVHLPQH-MHZLTWQESA-N 1 2 437.002 6.757 50 0 IKAALO CC(C)(C)c1cc([C@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc(C(C)(C)C)c1O ZINC000019618433 569323244 /nfs/dbraw/zinc/32/32/44/569323244.db2.gz MAHGPLUSDJLYCO-QHCPKHFHSA-N 1 2 425.569 5.138 50 0 IKAALO O=C(Nc1ccc(OC(F)F)c2ncccc12)N[C@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000079110608 569326026 /nfs/dbraw/zinc/32/60/26/569326026.db2.gz HWDARVXSCHCIEF-FPOVZHCZSA-N 1 2 449.461 5.083 50 0 IKAALO CSc1cc(-c2ccc(Cl)cc2)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000020218995 569356808 /nfs/dbraw/zinc/35/68/08/569356808.db2.gz BOBZIJHVJQXOAI-UHFFFAOYSA-N 1 2 443.037 5.748 50 0 IKAALO COc1ccc(C(C)=O)cc1C[N@H+](Cc1ccccc1)[C@H](C)c1cccc(NC(C)=O)c1 ZINC000095947041 569376222 /nfs/dbraw/zinc/37/62/22/569376222.db2.gz CEYUUDYGTCYEHX-LJQANCHMSA-N 1 2 430.548 5.620 50 0 IKAALO COc1ccc(C(C)=O)cc1C[N@@H+](Cc1ccccc1)[C@H](C)c1cccc(NC(C)=O)c1 ZINC000095947041 569376224 /nfs/dbraw/zinc/37/62/24/569376224.db2.gz CEYUUDYGTCYEHX-LJQANCHMSA-N 1 2 430.548 5.620 50 0 IKAALO 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569409495 /nfs/dbraw/zinc/40/94/95/569409495.db2.gz RIJCAEGWHCYCJR-UHFFFAOYSA-N 1 2 425.460 5.480 50 0 IKAALO CCOc1cc([C@H]2C[C@@H](c3cccc(C)c3)Nc3[nH+]c4ccccc4n32)ccc1OC(F)F ZINC000002918543 569425243 /nfs/dbraw/zinc/42/52/43/569425243.db2.gz SQIIRUMTZLYHBF-RBBKRZOGSA-N 1 2 449.501 6.491 50 0 IKAALO CC(C)(C)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000056945927 569428200 /nfs/dbraw/zinc/42/82/00/569428200.db2.gz IBHNRMGFNJCYDI-DEOSSOPVSA-N 1 2 449.570 5.010 50 0 IKAALO Cc1nc2c3ccccc3oc2c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)n1 ZINC000057093280 569429582 /nfs/dbraw/zinc/42/95/82/569429582.db2.gz WODJDEQWPWUFIY-UHFFFAOYSA-N 1 2 427.335 5.313 50 0 IKAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2cccs2)[nH]c2scc(-c3ccccc3Cl)c21 ZINC000057293415 569430443 /nfs/dbraw/zinc/43/04/43/569430443.db2.gz CUOCZMSPJDQPCE-INIZCTEOSA-N 1 2 427.982 5.704 50 0 IKAALO O=c1nc(C[N@H+]2CCC[C@H]2c2cccs2)[nH]c2scc(-c3ccccc3Cl)c21 ZINC000057293415 569430445 /nfs/dbraw/zinc/43/04/45/569430445.db2.gz CUOCZMSPJDQPCE-INIZCTEOSA-N 1 2 427.982 5.704 50 0 IKAALO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+][C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 ZINC000057303659 569430582 /nfs/dbraw/zinc/43/05/82/569430582.db2.gz DHSBRFCZZNBNKU-MHZLTWQESA-N 1 2 438.575 5.326 50 0 IKAALO Cc1nc(C[NH+]2CCN(c3nc(-c4cccs4)nc4sc(C)c(C)c43)CC2)cs1 ZINC000057315408 569431007 /nfs/dbraw/zinc/43/10/07/569431007.db2.gz YOOQKLAJEWXSHB-UHFFFAOYSA-N 1 2 441.651 5.124 50 0 IKAALO Cc1ccc(-c2csc3[nH]c(C[N@H+](Cc4ccc(F)cc4)C4CC4)nc(=O)c23)s1 ZINC000057332106 569431148 /nfs/dbraw/zinc/43/11/48/569431148.db2.gz VKIBFXXFXNUEST-UHFFFAOYSA-N 1 2 425.554 5.325 50 0 IKAALO Cc1ccc(-c2csc3[nH]c(C[N@@H+](Cc4ccc(F)cc4)C4CC4)nc(=O)c23)s1 ZINC000057332106 569431149 /nfs/dbraw/zinc/43/11/49/569431149.db2.gz VKIBFXXFXNUEST-UHFFFAOYSA-N 1 2 425.554 5.325 50 0 IKAALO Cc1ccc(C)c(NC(=O)[C@H]([NH2+]CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2)c1 ZINC000057363001 569432055 /nfs/dbraw/zinc/43/20/55/569432055.db2.gz BGYMGPZISKEVQH-AREMUKBSSA-N 1 2 429.564 5.137 50 0 IKAALO CCc1nc2c3ccccc3oc2c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)n1 ZINC000057412119 569433690 /nfs/dbraw/zinc/43/36/90/569433690.db2.gz MWYXYHMRKOQEQS-UHFFFAOYSA-N 1 2 441.362 5.567 50 0 IKAALO C[C@@H]1C[C@H]1c1ccc(C[N@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151212 569440892 /nfs/dbraw/zinc/44/08/92/569440892.db2.gz DVONWJGJLIGIAR-MLGOLLRUSA-N 1 2 426.866 5.678 50 0 IKAALO C[C@@H]1C[C@H]1c1ccc(C[N@@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151212 569440893 /nfs/dbraw/zinc/44/08/93/569440893.db2.gz DVONWJGJLIGIAR-MLGOLLRUSA-N 1 2 426.866 5.678 50 0 IKAALO COc1ccc(-c2nn(C[N@H+](C)C3CCCCC3)c(=S)n2CCc2ccccc2)cc1 ZINC000003268984 569443473 /nfs/dbraw/zinc/44/34/73/569443473.db2.gz JOZBBZMNQLLJEX-UHFFFAOYSA-N 1 2 436.625 5.554 50 0 IKAALO COc1ccc(-c2nn(C[N@@H+](C)C3CCCCC3)c(=S)n2CCc2ccccc2)cc1 ZINC000003268984 569443474 /nfs/dbraw/zinc/44/34/74/569443474.db2.gz JOZBBZMNQLLJEX-UHFFFAOYSA-N 1 2 436.625 5.554 50 0 IKAALO C[C@@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376538 569448672 /nfs/dbraw/zinc/44/86/72/569448672.db2.gz GWGDCIAVNWJTBL-ZDUSSCGKSA-N 1 2 435.380 5.172 50 0 IKAALO COc1cc2c(cc1NC(=O)C[N@H+](C)Cc1ccc(C(F)(F)F)cc1)oc1ccccc12 ZINC000003390059 569449164 /nfs/dbraw/zinc/44/91/64/569449164.db2.gz GFXGNEDZXQSBFU-UHFFFAOYSA-N 1 2 442.437 5.684 50 0 IKAALO COc1cc2c(cc1NC(=O)C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1)oc1ccccc12 ZINC000003390059 569449165 /nfs/dbraw/zinc/44/91/65/569449165.db2.gz GFXGNEDZXQSBFU-UHFFFAOYSA-N 1 2 442.437 5.684 50 0 IKAALO Cc1ccc2[nH+]c(COC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc43)cn2c1 ZINC000003441588 569451208 /nfs/dbraw/zinc/45/12/08/569451208.db2.gz NTXLTYSSARENPL-UHFFFAOYSA-N 1 2 427.891 5.868 50 0 IKAALO CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000003614203 569454964 /nfs/dbraw/zinc/45/49/64/569454964.db2.gz JAYGVFSPUJVBID-PMERELPUSA-N 1 2 448.610 7.192 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2ccc(C)cc2)c1C ZINC000038547511 569463784 /nfs/dbraw/zinc/46/37/84/569463784.db2.gz FUHJUNBAHAUNID-XMMPIXPASA-N 1 2 427.573 6.522 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2cccc(OC)c2)c(NC(=O)c2ccco2)s1 ZINC000038547099 569463796 /nfs/dbraw/zinc/46/37/96/569463796.db2.gz UHKLCUIMYDBTIN-JOCHJYFZSA-N 1 2 433.533 5.761 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c(NC(=O)c2ccco2)s1 ZINC000038547752 569463892 /nfs/dbraw/zinc/46/38/92/569463892.db2.gz VXLFOHGYBHSMJN-OAQYLSRUSA-N 1 2 437.952 6.406 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2ccccc2Cl)c1C ZINC000038547566 569463902 /nfs/dbraw/zinc/46/39/02/569463902.db2.gz IIMJNUUNMWJMLA-NRFANRHFSA-N 1 2 437.952 6.460 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccccc2OC)c(NC(=O)c2ccco2)s1 ZINC000038547743 569463920 /nfs/dbraw/zinc/46/39/20/569463920.db2.gz FQSQIVUVZFXUHF-QFIPXVFZSA-N 1 2 433.533 5.761 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccsc1)CCCC2)c1ccco1 ZINC000038550676 569464008 /nfs/dbraw/zinc/46/40/08/569464008.db2.gz IFSDXZFUMQSAMP-NRFANRHFSA-N 1 2 435.574 6.130 50 0 IKAALO Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2n2cc[nH+]c2)cc1 ZINC000008411898 569464064 /nfs/dbraw/zinc/46/40/64/569464064.db2.gz ZIOIBHAAUMBAQT-ZEQRLZLVSA-N 1 2 433.342 6.397 50 0 IKAALO Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2n2cc[nH+]c2)cc1 ZINC000008411889 569464081 /nfs/dbraw/zinc/46/40/81/569464081.db2.gz ZIOIBHAAUMBAQT-DNQXCXABSA-N 1 2 433.342 6.397 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1N1CCC(Cc2ccccc2)CC1)N1CCCCC1 ZINC000067288123 569467361 /nfs/dbraw/zinc/46/73/61/569467361.db2.gz QWRHFVUTNKMEHV-UHFFFAOYSA-N 1 2 431.555 5.459 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@@H]([NH2+]C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000008734359 569472507 /nfs/dbraw/zinc/47/25/07/569472507.db2.gz YXGKIDROXZQNQX-NDEPHWFRSA-N 1 2 436.555 6.063 50 0 IKAALO Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)C[N@H+](C)CC3 ZINC000008837627 569478274 /nfs/dbraw/zinc/47/82/74/569478274.db2.gz WFQNXUYEZSWZBB-UHFFFAOYSA-N 1 2 434.590 5.156 50 0 IKAALO Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)C[N@@H+](C)CC3 ZINC000008837627 569478275 /nfs/dbraw/zinc/47/82/75/569478275.db2.gz WFQNXUYEZSWZBB-UHFFFAOYSA-N 1 2 434.590 5.156 50 0 IKAALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000039519589 569481665 /nfs/dbraw/zinc/48/16/65/569481665.db2.gz BUEGFNKQFJKTRH-NYHFZMIOSA-N 1 2 439.581 5.396 50 0 IKAALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000039519589 569481666 /nfs/dbraw/zinc/48/16/66/569481666.db2.gz BUEGFNKQFJKTRH-NYHFZMIOSA-N 1 2 439.581 5.396 50 0 IKAALO C[C@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000039519590 569481689 /nfs/dbraw/zinc/48/16/89/569481689.db2.gz BUEGFNKQFJKTRH-QRQCRPRQSA-N 1 2 439.581 5.396 50 0 IKAALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000039519590 569481690 /nfs/dbraw/zinc/48/16/90/569481690.db2.gz BUEGFNKQFJKTRH-QRQCRPRQSA-N 1 2 439.581 5.396 50 0 IKAALO O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000040060288 569484838 /nfs/dbraw/zinc/48/48/38/569484838.db2.gz XDVBSJQRMGGXJT-UHFFFAOYSA-N 1 2 428.561 5.479 50 0 IKAALO CC(C)c1ccc(-c2nc(C(=O)NCCCn3cc[nH+]c3)cc3c4ccccc4[nH]c32)cc1 ZINC000008918544 569486268 /nfs/dbraw/zinc/48/62/68/569486268.db2.gz NBEHZDSFNXELOI-UHFFFAOYSA-N 1 2 437.547 5.523 50 0 biogenic IKAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)Nc4ccc5oc(C6CC6)nc5c4)c3)cn2c1 ZINC000040081610 569486598 /nfs/dbraw/zinc/48/65/98/569486598.db2.gz UVAOKDITBVWPRW-UHFFFAOYSA-N 1 2 438.487 5.493 50 0 IKAALO CCCCn1c(SCc2csc(-c3cccc(OC)c3)n2)nnc1[C@H](CC)[NH+](C)C ZINC000008941622 569488636 /nfs/dbraw/zinc/48/86/36/569488636.db2.gz YJNCJRKSTOJOBB-IBGZPJMESA-N 1 2 445.658 5.515 50 0 IKAALO Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(-n2cc[nH+]c2)cc1C(F)(F)F ZINC000040134812 569490542 /nfs/dbraw/zinc/49/05/42/569490542.db2.gz FPDFVLMFBVBJDP-UHFFFAOYSA-N 1 2 437.849 5.651 50 0 IKAALO OCC[C@H]1CCCCN1c1ccc(CNc2ncnc3scc(-c4ccccc4)c32)c[nH+]1 ZINC000040149337 569492459 /nfs/dbraw/zinc/49/24/59/569492459.db2.gz WGSWTBNGXARIPZ-HXUWFJFHSA-N 1 2 445.592 5.107 50 0 IKAALO Cn1c(COc2ccccc2Cl)nn(C[N@H+](C2CC2)[C@H]2CCc3ccccc32)c1=S ZINC000040155477 569493959 /nfs/dbraw/zinc/49/39/59/569493959.db2.gz IBYOHLIBKLQKDG-FQEVSTJZSA-N 1 2 441.000 5.293 50 0 IKAALO Cn1c(COc2ccccc2Cl)nn(C[N@@H+](C2CC2)[C@H]2CCc3ccccc32)c1=S ZINC000040155477 569493960 /nfs/dbraw/zinc/49/39/60/569493960.db2.gz IBYOHLIBKLQKDG-FQEVSTJZSA-N 1 2 441.000 5.293 50 0 IKAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000009056358 569499051 /nfs/dbraw/zinc/49/90/51/569499051.db2.gz OYNSRXLWKZWCDD-MBSDFSHPSA-N 1 2 448.636 5.191 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc(C4CCCCC4)o3)c2c1C ZINC000009056668 569499119 /nfs/dbraw/zinc/49/91/19/569499119.db2.gz SVWHENILYJQTMU-UHFFFAOYSA-N 1 2 429.615 5.486 50 0 IKAALO OCCCn1c(-c2ccc(Cl)cc2)cn2c1[nH+]c(-c1ccccc1)c2-c1ccccc1 ZINC000009060329 569499402 /nfs/dbraw/zinc/49/94/02/569499402.db2.gz BCSNLPZGDNYGKB-UHFFFAOYSA-N 1 2 427.935 6.173 50 0 IKAALO c1c(-c2ccccc2)n(Cc2ccccc2)c2[nH+]c(-c3ccccc3)c(-c3ccccc3)n12 ZINC000009089482 569500935 /nfs/dbraw/zinc/50/09/35/569500935.db2.gz SMKKAKUZTWTWJV-UHFFFAOYSA-N 1 2 425.535 7.185 50 0 IKAALO COc1cccc(CC(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)c1 ZINC000009153327 569508107 /nfs/dbraw/zinc/50/81/07/569508107.db2.gz QYNVYQDZNKZGIN-UHFFFAOYSA-N 1 2 431.923 6.130 50 0 IKAALO COc1ccc(Nc2c(-c3cccc4cccnc43)[nH+]c3ccc(Cl)cn32)cc1OC ZINC000009210736 569511655 /nfs/dbraw/zinc/51/16/55/569511655.db2.gz MDBJRWHDNKHETI-UHFFFAOYSA-N 1 2 430.895 5.964 50 0 IKAALO CC[N@H+](CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1cccc(C)c1 ZINC000009227527 569513429 /nfs/dbraw/zinc/51/34/29/569513429.db2.gz SVSOWYWPQDWUHW-UHFFFAOYSA-N 1 2 434.584 5.004 50 0 IKAALO CC[N@@H+](CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1cccc(C)c1 ZINC000009227527 569513430 /nfs/dbraw/zinc/51/34/30/569513430.db2.gz SVSOWYWPQDWUHW-UHFFFAOYSA-N 1 2 434.584 5.004 50 0 IKAALO Clc1cccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)c1 ZINC000009290913 569519836 /nfs/dbraw/zinc/51/98/36/569519836.db2.gz MOVQQQYSHFCABJ-PZJWPPBQSA-N 1 2 438.756 6.599 50 0 IKAALO CCOc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2Cl)Nc2[nH+]c3ccccc3n21 ZINC000009292271 569520028 /nfs/dbraw/zinc/52/00/28/569520028.db2.gz OLTVZUDKSIEUPR-UNMCSNQZSA-N 1 2 438.358 6.888 50 0 IKAALO CC(C)c1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009308802 569521526 /nfs/dbraw/zinc/52/15/26/569521526.db2.gz XYWBWHPBOCBHCB-VWNXMTODSA-N 1 2 446.392 7.069 50 0 IKAALO CC(C)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000009345299 569524105 /nfs/dbraw/zinc/52/41/05/569524105.db2.gz KZQJCJGEEUZWJX-UHFFFAOYSA-N 1 2 437.956 5.323 50 0 IKAALO Cc1cccn2cc(CSc3nnc(COc4ccccc4C)n3-c3ccccc3)[nH+]c12 ZINC000009468445 569538605 /nfs/dbraw/zinc/53/86/05/569538605.db2.gz KNYGEXLAERHOKI-UHFFFAOYSA-N 1 2 441.560 5.403 50 0 IKAALO CCCC[N@H+](CCCNC(=O)c1cc(-c2ccncc2)nc2ccccc21)c1ccccc1 ZINC000009490867 569540288 /nfs/dbraw/zinc/54/02/88/569540288.db2.gz WEYTVBSXUYPXQD-UHFFFAOYSA-N 1 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CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 ZINC000009573412 569547919 /nfs/dbraw/zinc/54/79/19/569547919.db2.gz GWRZENXSELZQLD-UHFFFAOYSA-N 1 2 443.473 5.646 50 0 IKAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c(OC)c1 ZINC000009579841 569548560 /nfs/dbraw/zinc/54/85/60/569548560.db2.gz JEURGAJVRMOUQB-HXUWFJFHSA-N 1 2 447.560 5.006 50 0 IKAALO COc1ccc([C@H]2CCC[N@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c(OC)c1 ZINC000009579841 569548561 /nfs/dbraw/zinc/54/85/61/569548561.db2.gz JEURGAJVRMOUQB-HXUWFJFHSA-N 1 2 447.560 5.006 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1)c1ccccc1 ZINC000009693082 569561107 /nfs/dbraw/zinc/56/11/07/569561107.db2.gz TVAZKRQLTMQXCV-UHFFFAOYSA-N 1 2 436.556 5.087 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1)c1ccccc1 ZINC000009693082 569561108 /nfs/dbraw/zinc/56/11/08/569561108.db2.gz TVAZKRQLTMQXCV-UHFFFAOYSA-N 1 2 436.556 5.087 50 0 IKAALO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1Nc1ccc(Br)cc1C ZINC000009775680 569567015 /nfs/dbraw/zinc/56/70/15/569567015.db2.gz DCEHJVQVAQGHFQ-UHFFFAOYSA-N 1 2 429.314 5.625 50 0 IKAALO CCC[N@H+](CC(=O)Nc1ccc(-c2ccccc2)cc1)Cc1nnc(-c2cccs2)o1 ZINC000009798034 569568575 /nfs/dbraw/zinc/56/85/75/569568575.db2.gz NKOOFCAHDTWQRF-UHFFFAOYSA-N 1 2 432.549 5.316 50 0 IKAALO CCC[N@@H+](CC(=O)Nc1ccc(-c2ccccc2)cc1)Cc1nnc(-c2cccs2)o1 ZINC000009798034 569568576 /nfs/dbraw/zinc/56/85/76/569568576.db2.gz NKOOFCAHDTWQRF-UHFFFAOYSA-N 1 2 432.549 5.316 50 0 IKAALO COc1ccc([C@@H]2CCC[N@@H+]2Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)c(OC)c1 ZINC000009952631 569574642 /nfs/dbraw/zinc/57/46/42/569574642.db2.gz BHTYNVTVRVYTCM-FQEVSTJZSA-N 1 2 446.507 5.054 50 0 IKAALO COc1ccc([C@@H]2CCC[N@H+]2Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)c(OC)c1 ZINC000009952631 569574643 /nfs/dbraw/zinc/57/46/43/569574643.db2.gz BHTYNVTVRVYTCM-FQEVSTJZSA-N 1 2 446.507 5.054 50 0 IKAALO Cc1cccc(-c2nnc(SCc3cn4cc(Cl)ccc4[nH+]3)n2Cc2ccco2)c1 ZINC000009963771 569575851 /nfs/dbraw/zinc/57/58/51/569575851.db2.gz LKSNKKKUPQPFTP-UHFFFAOYSA-N 1 2 435.940 5.488 50 0 IKAALO Cc1ccc(NC(=O)[C@H](C)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)c(Br)c1 ZINC000010225116 569579297 /nfs/dbraw/zinc/57/92/97/569579297.db2.gz XIKDIKZHMZWUCZ-INIZCTEOSA-N 1 2 440.385 5.445 50 0 IKAALO Cc1cccn2cc(-c3ccc(NC(=O)C4c5ccccc5Oc5ccccc54)cc3)[nH+]c12 ZINC000010272028 569580119 /nfs/dbraw/zinc/58/01/19/569580119.db2.gz HDVYXZHNBUZJPP-UHFFFAOYSA-N 1 2 431.495 6.186 50 0 IKAALO CCOc1cccc2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc(Cl)s3)nc21 ZINC000010381548 569581594 /nfs/dbraw/zinc/58/15/94/569581594.db2.gz HSUSAKBLJXRJJM-UHFFFAOYSA-N 1 2 446.985 5.344 50 0 IKAALO O=C(c1ccc(Cl)s1)N(CCCn1cc[nH+]c1)c1nc2c(cc(F)cc2F)s1 ZINC000010381588 569581724 /nfs/dbraw/zinc/58/17/24/569581724.db2.gz CACOICCVPPAYJS-UHFFFAOYSA-N 1 2 438.912 5.223 50 0 IKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1ccc(C(C)=O)cc1)[C@@H]2c1ccccc1 ZINC000021045606 569587166 /nfs/dbraw/zinc/58/71/66/569587166.db2.gz IWYDHRGHVKOWIM-RUZDIDTESA-N 1 2 432.589 5.408 50 0 IKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1ccc(C(C)=O)cc1)[C@@H]2c1ccccc1 ZINC000021045606 569587167 /nfs/dbraw/zinc/58/71/67/569587167.db2.gz IWYDHRGHVKOWIM-RUZDIDTESA-N 1 2 432.589 5.408 50 0 IKAALO CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc([NH+]4CCCCC4)cc3)c2c1 ZINC000001775643 132246647 /nfs/dbraw/zinc/24/66/47/132246647.db2.gz LVSNRJNDUGSOEW-UHFFFAOYSA-N 1 2 447.535 5.322 50 0 IKAALO Clc1nc(-c2ccccc2)cc(-c2c[nH+]c(N3CCCCC3)nc2N2CCCCC2)n1 ZINC000002472386 132254721 /nfs/dbraw/zinc/25/47/21/132254721.db2.gz WCVWTEPBYUVQED-UHFFFAOYSA-N 1 2 434.975 5.235 50 0 IKAALO CCc1cc(N2CCCC[C@H]2C)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000006802131 132279066 /nfs/dbraw/zinc/27/90/66/132279066.db2.gz ZMRDVNRLWHOAJW-GOSISDBHSA-N 1 2 426.630 5.096 50 0 IKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC1 ZINC000006834523 132279421 /nfs/dbraw/zinc/27/94/21/132279421.db2.gz DXPLQRWJJNSXKI-HXUWFJFHSA-N 1 2 436.644 5.434 50 0 IKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](C)Cc2ccccc2N2CCCCC2)o1 ZINC000008720323 132291843 /nfs/dbraw/zinc/29/18/43/132291843.db2.gz FMLXPCGCDIANPU-UHFFFAOYSA-N 1 2 443.551 5.322 50 0 IKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](C)Cc2ccccc2N2CCCCC2)o1 ZINC000008720323 132291844 /nfs/dbraw/zinc/29/18/44/132291844.db2.gz FMLXPCGCDIANPU-UHFFFAOYSA-N 1 2 443.551 5.322 50 0 IKAALO COc1cc2c(cc1OC)[C@H](C)[N@H+](CC(=O)N1c3ccccc3Sc3ccccc31)CC2 ZINC000009129537 132305738 /nfs/dbraw/zinc/30/57/38/132305738.db2.gz GQTROGJMGGUQLM-KRWDZBQOSA-N 1 2 446.572 5.452 50 0 IKAALO COc1cc2c(cc1OC)[C@H](C)[N@@H+](CC(=O)N1c3ccccc3Sc3ccccc31)CC2 ZINC000009129537 132305741 /nfs/dbraw/zinc/30/57/41/132305741.db2.gz GQTROGJMGGUQLM-KRWDZBQOSA-N 1 2 446.572 5.452 50 0 IKAALO CCc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1 ZINC000009597999 132322822 /nfs/dbraw/zinc/32/28/22/132322822.db2.gz BPRMWLSIENCRQK-UHFFFAOYSA-N 1 2 444.579 5.453 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)[nH+]1 ZINC000011027543 132337063 /nfs/dbraw/zinc/33/70/63/132337063.db2.gz YRHYSSOGYRVSTM-UHFFFAOYSA-N 1 2 439.922 5.564 50 0 IKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000013040355 132343225 /nfs/dbraw/zinc/34/32/25/132343225.db2.gz PMZQKEXAVHHNKZ-HSZRJFAPSA-N 1 2 439.481 5.207 50 0 IKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000013040354 132343259 /nfs/dbraw/zinc/34/32/59/132343259.db2.gz PMZQKEXAVHHNKZ-QHCPKHFHSA-N 1 2 439.481 5.207 50 0 IKAALO CC(C)(C)Nc1c(-c2ccc(Cl)c(Cl)c2)[nH+]c2c(OCc3ccccc3)cccn12 ZINC000035701974 518773551 /nfs/dbraw/zinc/77/35/51/518773551.db2.gz BDLSERHAVGHJBY-UHFFFAOYSA-N 1 2 440.374 7.098 50 0 IKAALO CC(C)C[N@H+](CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)Cc1c(F)cccc1F ZINC000035844952 519709812 /nfs/dbraw/zinc/70/98/12/519709812.db2.gz ROVHFVRROKQMIF-UHFFFAOYSA-N 1 2 444.497 5.384 50 0 IKAALO CC(C)C[N@@H+](CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)Cc1c(F)cccc1F ZINC000035844952 519709814 /nfs/dbraw/zinc/70/98/14/519709814.db2.gz ROVHFVRROKQMIF-UHFFFAOYSA-N 1 2 444.497 5.384 50 0 IKAALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)cc(C)c2c1 ZINC000021704226 519734819 /nfs/dbraw/zinc/73/48/19/519734819.db2.gz IPRHVRLOZUEYAZ-UHFFFAOYSA-N 1 2 436.943 5.010 50 0 IKAALO CC(C)c1ccc(Nc2c(-c3ccc(OC(F)(F)C(F)F)cc3)[nH+]c3ccccn32)cc1 ZINC000035606527 519837792 /nfs/dbraw/zinc/83/77/92/519837792.db2.gz QPAWOOLOKIKAJL-UHFFFAOYSA-N 1 2 443.444 7.105 50 0 IKAALO CCCC[N@H+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1c(F)cccc1F ZINC000035843637 520441849 /nfs/dbraw/zinc/44/18/49/520441849.db2.gz GCLMELAYOQEEGE-JOCHJYFZSA-N 1 2 438.971 5.495 50 0 IKAALO CCCC[N@@H+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1c(F)cccc1F ZINC000035843637 520441861 /nfs/dbraw/zinc/44/18/61/520441861.db2.gz GCLMELAYOQEEGE-JOCHJYFZSA-N 1 2 438.971 5.495 50 0 IKAALO CCN(CC)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1 ZINC000036049777 520875829 /nfs/dbraw/zinc/87/58/29/520875829.db2.gz NTWKDOJSQLIPFJ-UHFFFAOYSA-N 1 2 449.624 5.064 50 0 IKAALO CCN(CC)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCc3ccncc3)cc2)n1 ZINC000036049775 520876109 /nfs/dbraw/zinc/87/61/09/520876109.db2.gz OLOJOWLLOKLJKJ-UHFFFAOYSA-N 1 2 449.624 5.064 50 0 IKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)n1 ZINC000017288050 520876122 /nfs/dbraw/zinc/87/61/22/520876122.db2.gz SISJSGDNHTYZRE-UHFFFAOYSA-N 1 2 427.911 5.420 50 0 IKAALO CCOc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3CC)cc2)cc1 ZINC000021664274 521210218 /nfs/dbraw/zinc/21/02/18/521210218.db2.gz MNTAYBIMIULOON-UHFFFAOYSA-N 1 2 449.576 5.041 50 0 IKAALO CCCCc1cc(=O)oc2c1ccc1c2C[N@H+](CC(c2ccccc2)c2ccccc2)CO1 ZINC000020610372 521260025 /nfs/dbraw/zinc/26/00/25/521260025.db2.gz ZGUNPJBMRHXNJA-UHFFFAOYSA-N 1 2 439.555 6.120 50 0 biogenic IKAALO CCCCc1cc(=O)oc2c1ccc1c2C[N@@H+](CC(c2ccccc2)c2ccccc2)CO1 ZINC000020610372 521260037 /nfs/dbraw/zinc/26/00/37/521260037.db2.gz ZGUNPJBMRHXNJA-UHFFFAOYSA-N 1 2 439.555 6.120 50 0 biogenic IKAALO CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)C[NH+]1CCC(C)CC1 ZINC000012112445 521371193 /nfs/dbraw/zinc/37/11/93/521371193.db2.gz CRLBABUFIPRPBL-UHFFFAOYSA-N 1 2 442.625 5.560 50 0 IKAALO CCCc1ccc(S(=O)(=O)Nc2ccccc2CCc2[nH+]c3ccccc3n2C)cc1 ZINC000021356962 521411480 /nfs/dbraw/zinc/41/14/80/521411480.db2.gz FXSNQQIIYHUMNF-UHFFFAOYSA-N 1 2 433.577 5.112 50 0 IKAALO CCC(CC)C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000022640508 521490726 /nfs/dbraw/zinc/49/07/26/521490726.db2.gz DTBXJAUBSZACAI-JOCHJYFZSA-N 1 2 429.402 5.119 50 0 IKAALO CCCc1[nH+]c2c(Br)cc(Br)cn2c1Nc1c(C)cccc1C ZINC000035702014 521540296 /nfs/dbraw/zinc/54/02/96/521540296.db2.gz KCAWZEKLPJIDPY-UHFFFAOYSA-N 1 2 437.179 6.172 50 0 IKAALO CCCc1noc([C@@H](C)Sc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)n1 ZINC000012528065 521592798 /nfs/dbraw/zinc/59/27/98/521592798.db2.gz FKUFYGKZRZDOMR-JKSUJKDBSA-N 1 2 444.580 5.142 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000015870727 521639668 /nfs/dbraw/zinc/63/96/68/521639668.db2.gz NZIKEVYUXYRRHG-UHFFFAOYSA-N 1 2 437.540 5.171 50 0 IKAALO CCC[N@H+](Cc1nnc(-c2cccs2)o1)Cc1c2ccccc2oc1C(=O)OCC ZINC000021472652 521696186 /nfs/dbraw/zinc/69/61/86/521696186.db2.gz NLTQFDZYJBFOPA-UHFFFAOYSA-N 1 2 425.510 5.133 50 0 IKAALO CCC[N@@H+](Cc1nnc(-c2cccs2)o1)Cc1c2ccccc2oc1C(=O)OCC ZINC000021472652 521696189 /nfs/dbraw/zinc/69/61/89/521696189.db2.gz NLTQFDZYJBFOPA-UHFFFAOYSA-N 1 2 425.510 5.133 50 0 IKAALO C[N@H+](CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843725 522450285 /nfs/dbraw/zinc/45/02/85/522450285.db2.gz TXSKBFDGXXTFMR-IBGZPJMESA-N 1 2 429.800 5.353 50 0 IKAALO C[N@@H+](CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843725 522450293 /nfs/dbraw/zinc/45/02/93/522450293.db2.gz TXSKBFDGXXTFMR-IBGZPJMESA-N 1 2 429.800 5.353 50 0 IKAALO C[N@H+](CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Cc1ccccc1N1CCCCC1 ZINC000012590203 522498581 /nfs/dbraw/zinc/49/85/81/522498581.db2.gz YBOFEAFWMRQQEB-UHFFFAOYSA-N 1 2 439.909 5.420 50 0 IKAALO C[N@@H+](CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Cc1ccccc1N1CCCCC1 ZINC000012590203 522498587 /nfs/dbraw/zinc/49/85/87/522498587.db2.gz YBOFEAFWMRQQEB-UHFFFAOYSA-N 1 2 439.909 5.420 50 0 IKAALO COCc1c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)sc2cccc(F)c21 ZINC000021601031 522898298 /nfs/dbraw/zinc/89/82/98/522898298.db2.gz GKOOKGQVAWLIHE-LJQANCHMSA-N 1 2 443.931 5.093 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000022023284 523040683 /nfs/dbraw/zinc/04/06/83/523040683.db2.gz VULRBXURXOLGHN-RUZDIDTESA-N 1 2 437.923 5.234 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000022023284 523040690 /nfs/dbraw/zinc/04/06/90/523040690.db2.gz VULRBXURXOLGHN-RUZDIDTESA-N 1 2 437.923 5.234 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1cccc(Cl)c1)CC2 ZINC000013056063 523051665 /nfs/dbraw/zinc/05/16/65/523051665.db2.gz NFDVJCBHMBGZGQ-HSZRJFAPSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc(Cl)c1)CC2 ZINC000013056063 523051669 /nfs/dbraw/zinc/05/16/69/523051669.db2.gz NFDVJCBHMBGZGQ-HSZRJFAPSA-N 1 2 442.968 5.005 50 0 IKAALO C[N@@H+](Cc1ccc(Br)cc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000022756444 523200909 /nfs/dbraw/zinc/20/09/09/523200909.db2.gz CLHJQPMRKZEAMB-UHFFFAOYSA-N 1 2 440.366 5.046 50 0 IKAALO C[N@H+](Cc1ccc(Br)cc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000022756444 523200926 /nfs/dbraw/zinc/20/09/26/523200926.db2.gz CLHJQPMRKZEAMB-UHFFFAOYSA-N 1 2 440.366 5.046 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C)[C@@H](C)c2nccs2)cc1F ZINC000012458893 523244484 /nfs/dbraw/zinc/24/44/84/523244484.db2.gz WLHULBBPFQCMJF-KRWDZBQOSA-N 1 2 436.556 5.645 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+](C)[C@@H](C)c2nccs2)cc1F ZINC000012458893 523244489 /nfs/dbraw/zinc/24/44/89/523244489.db2.gz WLHULBBPFQCMJF-KRWDZBQOSA-N 1 2 436.556 5.645 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+]2CCC[C@@H]2c2nonc2C)cc1F ZINC000020534698 523245356 /nfs/dbraw/zinc/24/53/56/523245356.db2.gz VHMUNXQGAXKXJM-JOCHJYFZSA-N 1 2 447.514 5.024 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+]2CCC[C@@H]2c2nonc2C)cc1F ZINC000020534698 523245369 /nfs/dbraw/zinc/24/53/69/523245369.db2.gz VHMUNXQGAXKXJM-JOCHJYFZSA-N 1 2 447.514 5.024 50 0 IKAALO COc1ccc(C(=O)C2CC[NH+](Cc3nc4ccccc4c(-c4ccccc4)n3)CC2)cc1 ZINC000012823765 523574881 /nfs/dbraw/zinc/57/48/81/523574881.db2.gz HQBHDRPXCYUHDT-UHFFFAOYSA-N 1 2 437.543 5.400 50 0 IKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)[C@@H](CC)c2ccccc2)CC1 ZINC000035889735 523709764 /nfs/dbraw/zinc/70/97/64/523709764.db2.gz VMXFTNVGASXDDC-VWLOTQADSA-N 1 2 442.607 5.165 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000012567744 523837217 /nfs/dbraw/zinc/83/72/17/523837217.db2.gz TVFWSBMFKDJEAK-AREMUKBSSA-N 1 2 440.547 5.001 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000012567744 523837226 /nfs/dbraw/zinc/83/72/26/523837226.db2.gz TVFWSBMFKDJEAK-AREMUKBSSA-N 1 2 440.547 5.001 50 0 IKAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccc(C4SCCCS4)cc3)n2)C1 ZINC000012753262 524099696 /nfs/dbraw/zinc/09/96/96/524099696.db2.gz LPMFHYFBJPQQBP-HNNXBMFYSA-N 1 2 433.668 5.496 50 0 IKAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccc(C4SCCCS4)cc3)n2)C1 ZINC000012753262 524099703 /nfs/dbraw/zinc/09/97/03/524099703.db2.gz LPMFHYFBJPQQBP-HNNXBMFYSA-N 1 2 433.668 5.496 50 0 IKAALO Cc1ccc(C)c(N2CC[NH+]([C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)c1 ZINC000020988696 524127459 /nfs/dbraw/zinc/12/74/59/524127459.db2.gz ZIGQGNLCQOKZGV-VWLOTQADSA-N 1 2 442.538 5.404 50 0 IKAALO COc1cccc([C@H](Nc2nc(-c3cccs3)nc3ccccc32)c2[nH+]ccn2C)c1 ZINC000017591109 524163404 /nfs/dbraw/zinc/16/34/04/524163404.db2.gz CUQXYKVTDKCCRR-NRFANRHFSA-N 1 2 427.533 5.302 50 0 IKAALO Cc1cc(C)c(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)c(C)c1 ZINC000021357302 524326748 /nfs/dbraw/zinc/32/67/48/524326748.db2.gz HZCANJFLXUXXMW-UHFFFAOYSA-N 1 2 433.577 5.085 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cc(F)cc(F)c2)C2CC2)o1 ZINC000035844833 524414056 /nfs/dbraw/zinc/41/40/56/524414056.db2.gz DNVGKMPJKKPLQC-UHFFFAOYSA-N 1 2 438.518 5.102 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cc(F)cc(F)c2)C2CC2)o1 ZINC000035844833 524414067 /nfs/dbraw/zinc/41/40/67/524414067.db2.gz DNVGKMPJKKPLQC-UHFFFAOYSA-N 1 2 438.518 5.102 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cc(F)ccc2F)C(C)C)o1 ZINC000035844769 524414931 /nfs/dbraw/zinc/41/49/31/524414931.db2.gz FTNOTCFBEALLOW-UHFFFAOYSA-N 1 2 440.534 5.348 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cc(F)ccc2F)C(C)C)o1 ZINC000035844769 524414939 /nfs/dbraw/zinc/41/49/39/524414939.db2.gz FTNOTCFBEALLOW-UHFFFAOYSA-N 1 2 440.534 5.348 50 0 IKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC3CCCCCC3)CC2)c1 ZINC000021159837 524493369 /nfs/dbraw/zinc/49/33/69/524493369.db2.gz OIMLSCBTUYVXBP-UHFFFAOYSA-N 1 2 444.623 5.448 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)cc1 ZINC000021798098 524721100 /nfs/dbraw/zinc/72/11/00/524721100.db2.gz IEMCHWNEXBHXAI-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000021159437 524769946 /nfs/dbraw/zinc/76/99/46/524769946.db2.gz WREZRCYBWJXEJV-XUZZJYLKSA-N 1 2 444.623 5.304 50 0 IKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)cc1 ZINC000035476834 525205261 /nfs/dbraw/zinc/20/52/61/525205261.db2.gz ASQICVFTBMFTAU-HSZRJFAPSA-N 1 2 429.545 5.914 50 0 IKAALO COc1ccc([C@@H]2CCCCC[N@@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)cc1 ZINC000057289829 525242211 /nfs/dbraw/zinc/24/22/11/525242211.db2.gz BQJXWRWYBGJDHP-IBGZPJMESA-N 1 2 435.549 5.371 50 0 IKAALO COc1ccc([C@@H]2CCCCC[N@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)cc1 ZINC000057289829 525242221 /nfs/dbraw/zinc/24/22/21/525242221.db2.gz BQJXWRWYBGJDHP-IBGZPJMESA-N 1 2 435.549 5.371 50 0 IKAALO Cc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)[C@H](C)c1cc2ccccc2o1 ZINC000020729594 525266200 /nfs/dbraw/zinc/26/62/00/525266200.db2.gz KZGBXWULBFRZAC-HXUWFJFHSA-N 1 2 437.609 5.224 50 0 IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)CSc3ccncc3)cc12 ZINC000020532863 525307007 /nfs/dbraw/zinc/30/70/07/525307007.db2.gz FRMLRBTWHQFJOG-UHFFFAOYSA-N 1 2 434.952 6.066 50 0 IKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)cc1 ZINC000035476835 525375345 /nfs/dbraw/zinc/37/53/45/525375345.db2.gz ASQICVFTBMFTAU-QHCPKHFHSA-N 1 2 429.545 5.914 50 0 IKAALO COc1ccc([C@H]2CCCCC[N@@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)cc1 ZINC000057289832 525409314 /nfs/dbraw/zinc/40/93/14/525409314.db2.gz BQJXWRWYBGJDHP-LJQANCHMSA-N 1 2 435.549 5.371 50 0 IKAALO COc1ccc([C@H]2CCCCC[N@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)cc1 ZINC000057289832 525409327 /nfs/dbraw/zinc/40/93/27/525409327.db2.gz BQJXWRWYBGJDHP-LJQANCHMSA-N 1 2 435.549 5.371 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805666 525431419 /nfs/dbraw/zinc/43/14/19/525431419.db2.gz AGYIISUNCMHFGC-SANMLTNESA-N 1 2 433.515 5.720 50 0 IKAALO Cc1ccn2c(c1)[nH+]c(-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c2Nc1ccccc1 ZINC000035615764 525609495 /nfs/dbraw/zinc/60/94/95/525609495.db2.gz OLLYVUXBPHCCMM-UHFFFAOYSA-N 1 2 427.592 7.354 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3F)n(CCC(=O)NCc3ccc(F)cc3)c2cc1C ZINC000037385616 525677723 /nfs/dbraw/zinc/67/77/23/525677723.db2.gz HEUFXSSGFCYTNU-UHFFFAOYSA-N 1 2 433.502 5.229 50 0 IKAALO COc1cccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)C(C)C)c1 ZINC000035979649 525793182 /nfs/dbraw/zinc/79/31/82/525793182.db2.gz BCIUKJHEJPUEBF-UHFFFAOYSA-N 1 2 432.351 5.298 50 0 IKAALO Cc1ccc(-c2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)c(C)c(C)[nH+]2)cc1 ZINC000035889959 525805238 /nfs/dbraw/zinc/80/52/38/525805238.db2.gz FVDWKUZCCSTNGK-UHFFFAOYSA-N 1 2 436.559 5.184 50 0 IKAALO Cc1ccc(-c2nnc(Nc3ccc4c(c3)[nH+]cn4-c3ccccc3)c3ccccc32)cc1 ZINC000012436851 525851816 /nfs/dbraw/zinc/85/18/16/525851816.db2.gz ATWDFBNMCMEVHY-UHFFFAOYSA-N 1 2 427.511 6.688 50 0 IKAALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)N(C)c4cc(Cl)ccc4C)CC3)cn2)cc1C ZINC000035403579 525906904 /nfs/dbraw/zinc/90/69/04/525906904.db2.gz SZSQNCAYKYKPEC-UHFFFAOYSA-N 1 2 448.998 5.203 50 0 IKAALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)N(C)c4cc(Cl)ccc4C)CC3)cn2)cc1C ZINC000035403579 525906913 /nfs/dbraw/zinc/90/69/13/525906913.db2.gz SZSQNCAYKYKPEC-UHFFFAOYSA-N 1 2 448.998 5.203 50 0 IKAALO C[C@@H](c1ccc2c(c1)OCCO2)[N@H+](C)Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000012442449 526062923 /nfs/dbraw/zinc/06/29/23/526062923.db2.gz MENBTDISMSLURN-IBGZPJMESA-N 1 2 441.531 5.214 50 0 IKAALO C[C@@H](c1ccc2c(c1)OCCO2)[N@@H+](C)Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000012442449 526062932 /nfs/dbraw/zinc/06/29/32/526062932.db2.gz MENBTDISMSLURN-IBGZPJMESA-N 1 2 441.531 5.214 50 0 IKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(C(F)(F)F)cc2)CC2CC2)cc1 ZINC000035981348 526076640 /nfs/dbraw/zinc/07/66/40/526076640.db2.gz CMSNEUFYKRQKTJ-UHFFFAOYSA-N 1 2 427.470 5.311 50 0 IKAALO C[C@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000012797279 526183506 /nfs/dbraw/zinc/18/35/06/526183506.db2.gz JKOSSRJUGPXJQP-GFCCVEGCSA-N 1 2 433.455 5.456 50 0 IKAALO C[C@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000012797279 526183510 /nfs/dbraw/zinc/18/35/10/526183510.db2.gz JKOSSRJUGPXJQP-GFCCVEGCSA-N 1 2 433.455 5.456 50 0 IKAALO C[C@H](c1nnc(SCc2cc(-c3cccs3)on2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012558378 526189660 /nfs/dbraw/zinc/18/96/60/526189660.db2.gz NAXCFFPVZGSKJI-CYBMUJFWSA-N 1 2 429.546 5.038 50 0 IKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)c2ccc(Cl)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012554257 526189926 /nfs/dbraw/zinc/18/99/26/526189926.db2.gz JNOUMFJSCLPXCS-KGLIPLIRSA-N 1 2 432.952 5.046 50 0 IKAALO Cc1ccc2[nH+]c(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)cn2c1 ZINC000012546434 526250880 /nfs/dbraw/zinc/25/08/80/526250880.db2.gz JXVPTNCKABUBTH-UHFFFAOYSA-N 1 2 425.561 5.800 50 0 IKAALO Fc1ccc(-n2c(=S)n(C[N@@H+]3CCC[C@H]3c3cccs3)nc2-c2ccncc2)cc1 ZINC000012544044 526319935 /nfs/dbraw/zinc/31/99/35/526319935.db2.gz LNQKHAHSGDBGIM-IBGZPJMESA-N 1 2 437.569 5.460 50 0 IKAALO Fc1ccc(-n2c(=S)n(C[N@H+]3CCC[C@H]3c3cccs3)nc2-c2ccncc2)cc1 ZINC000012544044 526319940 /nfs/dbraw/zinc/31/99/40/526319940.db2.gz LNQKHAHSGDBGIM-IBGZPJMESA-N 1 2 437.569 5.460 50 0 IKAALO c1coc(C[N@@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)c1 ZINC000014881514 526565678 /nfs/dbraw/zinc/56/56/78/526565678.db2.gz YQCKDPTZBHSYKW-NRFANRHFSA-N 1 2 447.556 5.724 50 0 IKAALO c1coc(C[N@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)c1 ZINC000014881514 526565682 /nfs/dbraw/zinc/56/56/82/526565682.db2.gz YQCKDPTZBHSYKW-NRFANRHFSA-N 1 2 447.556 5.724 50 0 IKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C1CC1 ZINC000035979797 526675694 /nfs/dbraw/zinc/67/56/94/526675694.db2.gz KTGQFDJQMRLQSP-UHFFFAOYSA-N 1 2 434.754 5.696 50 0 IKAALO O=C(c1ccc(F)cc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023330256 526694052 /nfs/dbraw/zinc/69/40/52/526694052.db2.gz DKGNDLZZYXMDLI-HSZRJFAPSA-N 1 2 426.894 5.166 50 0 IKAALO O=C(c1ccc2noc(-c3ccc(Cl)cc3)c2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015865005 526740509 /nfs/dbraw/zinc/74/05/09/526740509.db2.gz WUNREMBGSHCWED-UHFFFAOYSA-N 1 2 431.923 5.106 50 0 IKAALO O=C(c1ccccc1F)N(Cc1[nH+]ccn1Cc1cccc(C(F)(F)F)c1)CC1CC1 ZINC000035979953 526803861 /nfs/dbraw/zinc/80/38/61/526803861.db2.gz JUTRSDCANYVOGQ-UHFFFAOYSA-N 1 2 431.433 5.142 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Oc3ccc4c(C)cc(=O)oc4c3)c2c1C ZINC000012770733 526890515 /nfs/dbraw/zinc/89/05/15/526890515.db2.gz WCPBNKDGROAOPU-UHFFFAOYSA-N 1 2 435.549 5.501 50 0 IKAALO Cc1nc(COc2ccccc2/C=C/C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cs1 ZINC000012754713 526910326 /nfs/dbraw/zinc/91/03/26/526910326.db2.gz KSNKFYJYNQLBAN-PEKVBPLLSA-N 1 2 444.560 5.107 50 0 IKAALO O=C1N(Cc2ccc(Cl)cc2Cl)c2ccccc2[C@@]12[NH2+]CCc1c3ccccc3[nH]c12 ZINC000035323525 527038030 /nfs/dbraw/zinc/03/80/30/527038030.db2.gz WFPVBYJDLCCKPO-VWLOTQADSA-N 1 2 448.353 5.411 50 0 IKAALO O=C1N(Cc2ccc(Cl)cc2Cl)c2ccccc2[C@]12[NH2+]CCc1c3ccccc3[nH]c12 ZINC000035323522 527038047 /nfs/dbraw/zinc/03/80/47/527038047.db2.gz WFPVBYJDLCCKPO-RUZDIDTESA-N 1 2 448.353 5.411 50 0 IKAALO Cn1c(C[NH2+][C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nc2ccccc21 ZINC000012506993 527062831 /nfs/dbraw/zinc/06/28/31/527062831.db2.gz DHOWYTAKIWCGKE-QFIPXVFZSA-N 1 2 438.453 5.062 50 0 IKAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(C)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000022626393 527206806 /nfs/dbraw/zinc/20/68/06/527206806.db2.gz IZOAXOPJZIWMOK-QFIPXVFZSA-N 1 2 432.593 5.157 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccccc1F ZINC000012507628 527452609 /nfs/dbraw/zinc/45/26/09/527452609.db2.gz NLBVVWDJUOJBDY-XZOQPEGZSA-N 1 2 431.536 5.298 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1 ZINC000022749863 527464921 /nfs/dbraw/zinc/46/49/21/527464921.db2.gz MPZSBFVFORCDFU-HXUWFJFHSA-N 1 2 425.916 5.461 50 0 IKAALO O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000035999633 527513461 /nfs/dbraw/zinc/51/34/61/527513461.db2.gz ICRHMVLNNUJOBN-HHHXNRCGSA-N 1 2 447.022 6.532 50 0 IKAALO O=C(NC1CCCCCC1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022641288 527518896 /nfs/dbraw/zinc/51/88/96/527518896.db2.gz PQPUTTAUKGWYSW-XMMPIXPASA-N 1 2 426.004 5.479 50 0 IKAALO O=C(NC1CCCCCC1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022646060 527519399 /nfs/dbraw/zinc/51/93/99/527519399.db2.gz SIOCLUDYIDKBPR-UHFFFAOYSA-N 1 2 427.539 5.104 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[NH2+][C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000012748833 527542409 /nfs/dbraw/zinc/54/24/09/527542409.db2.gz KMHPGBJNARJRJI-VWLOTQADSA-N 1 2 428.511 5.098 50 0 IKAALO Cc1nn(C)c(C)c1C[N@H+](Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C)C1CC1 ZINC000012708680 527627919 /nfs/dbraw/zinc/62/79/19/527627919.db2.gz QNZDZCMSBSFTHZ-UHFFFAOYSA-N 1 2 426.564 5.832 50 0 IKAALO Cc1nn(C)c(C)c1C[N@@H+](Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C)C1CC1 ZINC000012708680 527627922 /nfs/dbraw/zinc/62/79/22/527627922.db2.gz QNZDZCMSBSFTHZ-UHFFFAOYSA-N 1 2 426.564 5.832 50 0 IKAALO CCOc1ccc(CC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1OCC ZINC000008601987 535713706 /nfs/dbraw/zinc/71/37/06/535713706.db2.gz PENUPTSDTFCUIG-UHFFFAOYSA-N 1 2 447.579 5.512 50 0 IKAALO CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000000632220 555515182 /nfs/dbraw/zinc/51/51/82/555515182.db2.gz TYVUEUZZWYGLLQ-YADHBBJMSA-N 1 2 430.558 5.274 50 0 IKAALO C[C@H](c1ccccc1)n1c[nH+]c2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21 ZINC000001125090 555640247 /nfs/dbraw/zinc/64/02/47/555640247.db2.gz LGZJDOMWASTSDR-MRXNPFEDSA-N 1 2 425.941 5.241 50 0 IKAALO C[C@@H](c1ccccc1)n1c[nH+]c2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21 ZINC000001125087 555640260 /nfs/dbraw/zinc/64/02/60/555640260.db2.gz LGZJDOMWASTSDR-INIZCTEOSA-N 1 2 425.941 5.241 50 0 IKAALO CCn1c2cc(C)c(C)cc2n2c1[nH+]c(-c1ccccc1)c2[C@H](O)C(Cl)(Cl)Cl ZINC000001195081 555676684 /nfs/dbraw/zinc/67/66/84/555676684.db2.gz JYEMRNVTRGQUKT-IBGZPJMESA-N 1 2 436.770 5.996 50 0 IKAALO CC(C)c1[nH+]c2ccccc2n1C[C@H](O)COc1ccc2ccccc2c1Br ZINC000001215985 555683949 /nfs/dbraw/zinc/68/39/49/555683949.db2.gz CFUVKXMWZFVSBB-KRWDZBQOSA-N 1 2 439.353 5.515 50 0 IKAALO Cc1cc2[nH+]cn(C[C@H](O)COc3ccc4ccccc4c3Br)c2cc1C ZINC000001215645 555683980 /nfs/dbraw/zinc/68/39/80/555683980.db2.gz RVTIYJVWGJKANT-KRWDZBQOSA-N 1 2 425.326 5.009 50 0 IKAALO Clc1ccc(CSc2[nH][nH+]c(SCc3ccc(Cl)cc3)c3ncnc2-3)cc1 ZINC000001692113 555709635 /nfs/dbraw/zinc/70/96/35/555709635.db2.gz HNCRPRCOGKJGGE-UHFFFAOYSA-N 1 2 433.389 6.244 50 0 IKAALO CC[NH+](CC)c1ccc(CCO[C@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 ZINC000002162091 555751151 /nfs/dbraw/zinc/75/11/51/555751151.db2.gz KVORXFSGFDCMRC-HHHXNRCGSA-N 1 2 438.011 6.142 50 0 IKAALO Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002252813 555762548 /nfs/dbraw/zinc/76/25/48/555762548.db2.gz ONCNOMCVRTYXEL-ZEQRLZLVSA-N 1 2 444.897 5.592 50 0 IKAALO Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000002542254 555786732 /nfs/dbraw/zinc/78/67/32/555786732.db2.gz MTHWFNCRTHBAJG-DHIUTWEWSA-N 1 2 448.860 5.422 50 0 IKAALO COc1ccccc1-n1c[nH+]c2cc(Nc3nnc(-c4ccccc4)c4ccccc34)ccc21 ZINC000002588988 555788877 /nfs/dbraw/zinc/78/88/77/555788877.db2.gz RXFBOTRYHARTBU-UHFFFAOYSA-N 1 2 443.510 6.388 50 0 IKAALO COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002917818 555862812 /nfs/dbraw/zinc/86/28/12/555862812.db2.gz BWAJXCFVOFBIHP-FCHUYYIVSA-N 1 2 448.935 5.214 50 0 IKAALO COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002917816 555862842 /nfs/dbraw/zinc/86/28/42/555862842.db2.gz BWAJXCFVOFBIHP-VXKWHMMOSA-N 1 2 448.935 5.214 50 0 IKAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C)cc2)CC3)c1 ZINC000034755562 555900434 /nfs/dbraw/zinc/90/04/34/555900434.db2.gz IJRSUVUVQMMZIA-UHFFFAOYSA-N 1 2 444.579 5.135 50 0 IKAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C)cc2)CC3)c1 ZINC000034755562 555900436 /nfs/dbraw/zinc/90/04/36/555900436.db2.gz IJRSUVUVQMMZIA-UHFFFAOYSA-N 1 2 444.579 5.135 50 0 IKAALO Fc1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755490 555900520 /nfs/dbraw/zinc/90/05/20/555900520.db2.gz WVRWQHVWWDIZES-UHFFFAOYSA-N 1 2 436.506 5.096 50 0 IKAALO Fc1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755490 555900522 /nfs/dbraw/zinc/90/05/22/555900522.db2.gz WVRWQHVWWDIZES-UHFFFAOYSA-N 1 2 436.506 5.096 50 0 IKAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000034907227 555921098 /nfs/dbraw/zinc/92/10/98/555921098.db2.gz DRZSXVCEKJRXIZ-UHFFFAOYSA-N 1 2 446.382 5.715 50 0 IKAALO Cc1ccc(Cl)cc1NC(=S)N1CCC[N@H+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000004480628 555996870 /nfs/dbraw/zinc/99/68/70/555996870.db2.gz AOMWGVBZGXDZTI-UHFFFAOYSA-N 1 2 442.843 5.860 50 0 IKAALO Cc1ccc(Cl)cc1NC(=S)N1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000004480628 555996871 /nfs/dbraw/zinc/99/68/71/555996871.db2.gz AOMWGVBZGXDZTI-UHFFFAOYSA-N 1 2 442.843 5.860 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(Br)c(OC)c3)ccc2[nH+]1 ZINC000004757333 556009800 /nfs/dbraw/zinc/00/98/00/556009800.db2.gz XBZMYCOZPUOHCV-UHFFFAOYSA-N 1 2 442.357 5.413 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000004768003 556010953 /nfs/dbraw/zinc/01/09/53/556010953.db2.gz JYJCLAIKRCNNQV-DEOSSOPVSA-N 1 2 442.950 6.234 50 0 IKAALO Cc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 ZINC000002714178 556129487 /nfs/dbraw/zinc/12/94/87/556129487.db2.gz PQQLKBSAOQMWOL-UHFFFAOYSA-N 1 2 444.460 7.158 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)cc1Cl ZINC000002714367 556129509 /nfs/dbraw/zinc/12/95/09/556129509.db2.gz UNTDUVIJTXYTLB-UHFFFAOYSA-N 1 2 440.934 6.802 50 0 IKAALO CCOc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 ZINC000002714612 556129893 /nfs/dbraw/zinc/12/98/93/556129893.db2.gz VNQYGXXVMOABIO-UHFFFAOYSA-N 1 2 440.934 6.883 50 0 IKAALO COc1cccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)c1 ZINC000002714987 556130229 /nfs/dbraw/zinc/13/02/29/556130229.db2.gz MNMLXIFFIWDFJQ-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO Cc1ccc(-c2nn(C[N@@H+]3CC[C@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 ZINC000008815707 556217155 /nfs/dbraw/zinc/21/71/55/556217155.db2.gz QRACEEYNLCOODE-QHCPKHFHSA-N 1 2 426.589 5.826 50 0 IKAALO Cc1ccc(-c2nn(C[N@H+]3CC[C@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 ZINC000008815707 556217156 /nfs/dbraw/zinc/21/71/56/556217156.db2.gz QRACEEYNLCOODE-QHCPKHFHSA-N 1 2 426.589 5.826 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009288233 556272554 /nfs/dbraw/zinc/27/25/54/556272554.db2.gz TUHCLXGIDDEWGP-AREMUKBSSA-N 1 2 436.559 6.396 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2Cl)cc1 ZINC000009288535 556273192 /nfs/dbraw/zinc/27/31/92/556273192.db2.gz DVRRUPPGPNKHGX-QHCPKHFHSA-N 1 2 428.923 5.926 50 0 IKAALO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C(C)C)cc2)n2c3ccccc3[nH+]c2N1 ZINC000009290222 556274009 /nfs/dbraw/zinc/27/40/09/556274009.db2.gz QHLCJTMZAPDBOC-VWLOTQADSA-N 1 2 440.522 6.226 50 0 IKAALO Cc1nnc(Nc2ccc3c(c2)[nH+]c2n3CCN([C@@H](C)c3ccccc3)C2)c2ccccc12 ZINC000009408893 556287868 /nfs/dbraw/zinc/28/78/68/556287868.db2.gz HKJFLXORILOVQX-IBGZPJMESA-N 1 2 434.547 5.608 50 0 IKAALO O=C(c1oc2ccccc2c1COc1ccccc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000014138987 556376112 /nfs/dbraw/zinc/37/61/12/556376112.db2.gz FQNHLLJHVVEOHN-UHFFFAOYSA-N 1 2 432.545 5.031 50 0 IKAALO COc1ccc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1F ZINC000011937636 556379450 /nfs/dbraw/zinc/37/94/50/556379450.db2.gz UPURLDBLQUIESX-HSZRJFAPSA-N 1 2 435.499 5.015 50 0 IKAALO COc1ccc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1F ZINC000011937636 556379455 /nfs/dbraw/zinc/37/94/55/556379455.db2.gz UPURLDBLQUIESX-HSZRJFAPSA-N 1 2 435.499 5.015 50 0 IKAALO COc1ccccc1N(C(C)=O)c1nc(C[NH2+][C@@H](c2cccs2)c2ccccc2)cs1 ZINC000014185106 556385144 /nfs/dbraw/zinc/38/51/44/556385144.db2.gz BUINSASKQXTFPO-HSZRJFAPSA-N 1 2 449.601 5.777 50 0 IKAALO CCOc1ccc(-c2nc(C[NH2+][C@H](c3cccs3)c3ccccc3)cs2)cc1OC ZINC000014244628 556404452 /nfs/dbraw/zinc/40/44/52/556404452.db2.gz MICBIJYBJRBTQU-QHCPKHFHSA-N 1 2 436.602 6.158 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1Cl ZINC000013000634 556432783 /nfs/dbraw/zinc/43/27/83/556432783.db2.gz GGKHCWLPGCIFJX-OAQYLSRUSA-N 1 2 448.997 5.066 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1Cl ZINC000013000634 556432786 /nfs/dbraw/zinc/43/27/86/556432786.db2.gz GGKHCWLPGCIFJX-OAQYLSRUSA-N 1 2 448.997 5.066 50 0 IKAALO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(Sc2n[nH]c(-c3cccs3)n2)n1 ZINC000032855726 556433219 /nfs/dbraw/zinc/43/32/19/556433219.db2.gz IWSOYRQKQXGUQQ-UHFFFAOYSA-N 1 2 430.628 5.148 50 0 IKAALO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(Sc2nc(-c3cccs3)n[nH]2)n1 ZINC000032855726 556433220 /nfs/dbraw/zinc/43/32/20/556433220.db2.gz IWSOYRQKQXGUQQ-UHFFFAOYSA-N 1 2 430.628 5.148 50 0 IKAALO C[C@@H]([NH2+]Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)c1ccccc1Cl ZINC000013040157 556445886 /nfs/dbraw/zinc/44/58/86/556445886.db2.gz YVCKDQZECZXWPR-GFCCVEGCSA-N 1 2 430.360 5.809 50 0 IKAALO CCOc1ccc(C[N@H+](C)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 ZINC000013040087 556445982 /nfs/dbraw/zinc/44/59/82/556445982.db2.gz SCMIRVZYSAGZDU-HSZRJFAPSA-N 1 2 443.374 6.204 50 0 IKAALO CCOc1ccc(C[N@@H+](C)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 ZINC000013040087 556445985 /nfs/dbraw/zinc/44/59/85/556445985.db2.gz SCMIRVZYSAGZDU-HSZRJFAPSA-N 1 2 443.374 6.204 50 0 IKAALO CC[C@@H](C)Cc1c(C)sc2nc(C[N@H+](C)Cc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 ZINC000013041612 556447858 /nfs/dbraw/zinc/44/78/58/556447858.db2.gz KKHLQEJBCIZSHM-GFCCVEGCSA-N 1 2 438.424 5.820 50 0 IKAALO CC[C@@H](C)Cc1c(C)sc2nc(C[N@@H+](C)Cc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 ZINC000013041612 556447862 /nfs/dbraw/zinc/44/78/62/556447862.db2.gz KKHLQEJBCIZSHM-GFCCVEGCSA-N 1 2 438.424 5.820 50 0 IKAALO Cc1cc(C)c2c(=O)cc(C(=O)NC[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)oc2c1 ZINC000028288631 556448487 /nfs/dbraw/zinc/44/84/87/556448487.db2.gz SGGDEHCXUMXTID-HXUWFJFHSA-N 1 2 438.955 5.020 50 0 IKAALO Cc1cccc(NC(=O)C[N@@H+](C)Cc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)c1C ZINC000013056924 556448923 /nfs/dbraw/zinc/44/89/23/556448923.db2.gz AMUFHJWFLGFLSU-UHFFFAOYSA-N 1 2 449.982 5.588 50 0 IKAALO Cc1cccc(NC(=O)C[N@H+](C)Cc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)c1C ZINC000013056924 556448927 /nfs/dbraw/zinc/44/89/27/556448927.db2.gz AMUFHJWFLGFLSU-UHFFFAOYSA-N 1 2 449.982 5.588 50 0 IKAALO Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCCC3)cc(=O)c2c1 ZINC000028289009 556448946 /nfs/dbraw/zinc/44/89/46/556448946.db2.gz GRNASWDDIHBRKY-OAQYLSRUSA-N 1 2 438.955 5.020 50 0 IKAALO Cc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)cc(=O)c2cc1C ZINC000028288959 556448970 /nfs/dbraw/zinc/44/89/70/556448970.db2.gz DGTUAZADGIWDHV-OAQYLSRUSA-N 1 2 438.955 5.020 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)c1=S ZINC000013071818 556453836 /nfs/dbraw/zinc/45/38/36/556453836.db2.gz AWGRFAHOYQYNSJ-WBVHZDCISA-N 1 2 445.683 5.465 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)c1=S ZINC000013071818 556453840 /nfs/dbraw/zinc/45/38/40/556453840.db2.gz AWGRFAHOYQYNSJ-WBVHZDCISA-N 1 2 445.683 5.465 50 0 IKAALO O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000028506499 556456397 /nfs/dbraw/zinc/45/63/97/556456397.db2.gz BFWULOASSPUVIH-UHFFFAOYSA-N 1 2 442.544 5.227 50 0 IKAALO O[C@H](COc1ccc(Cl)cc1)C[N@H+](Cc1ccco1)Cc1ccc(Cl)cc1Cl ZINC000028580913 556456704 /nfs/dbraw/zinc/45/67/04/556456704.db2.gz PTLJJJWABHHJIE-SFHVURJKSA-N 1 2 440.754 5.682 50 0 IKAALO O[C@H](COc1ccc(Cl)cc1)C[N@@H+](Cc1ccco1)Cc1ccc(Cl)cc1Cl ZINC000028580913 556456706 /nfs/dbraw/zinc/45/67/06/556456706.db2.gz PTLJJJWABHHJIE-SFHVURJKSA-N 1 2 440.754 5.682 50 0 IKAALO CCOC(=O)c1oc2ccccc2c1C[N@H+](CC)CC(=O)Nc1cc(Cl)ccc1C ZINC000013096206 556456874 /nfs/dbraw/zinc/45/68/74/556456874.db2.gz SLZFQMBTGWYCFH-UHFFFAOYSA-N 1 2 428.916 5.032 50 0 IKAALO CCOC(=O)c1oc2ccccc2c1C[N@@H+](CC)CC(=O)Nc1cc(Cl)ccc1C ZINC000013096206 556456877 /nfs/dbraw/zinc/45/68/77/556456877.db2.gz SLZFQMBTGWYCFH-UHFFFAOYSA-N 1 2 428.916 5.032 50 0 IKAALO S=c1n(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000013097671 556458297 /nfs/dbraw/zinc/45/82/97/556458297.db2.gz KHMOHZCJMGUPHW-NQIIRXRSSA-N 1 2 448.592 5.411 50 0 IKAALO S=c1n(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000013097671 556458301 /nfs/dbraw/zinc/45/83/01/556458301.db2.gz KHMOHZCJMGUPHW-NQIIRXRSSA-N 1 2 448.592 5.411 50 0 IKAALO S=c1n(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000013097670 556458336 /nfs/dbraw/zinc/45/83/36/556458336.db2.gz KHMOHZCJMGUPHW-RXVVDRJESA-N 1 2 448.592 5.411 50 0 IKAALO S=c1n(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000013097670 556458341 /nfs/dbraw/zinc/45/83/41/556458341.db2.gz KHMOHZCJMGUPHW-RXVVDRJESA-N 1 2 448.592 5.411 50 0 IKAALO Cc1ccc(Sc2ncccc2C(=O)NCc2ccc(Cn3cc[nH+]c3)cc2)cc1C ZINC000028695889 556459212 /nfs/dbraw/zinc/45/92/12/556459212.db2.gz BLHUUTSJTPDSOJ-UHFFFAOYSA-N 1 2 428.561 5.024 50 0 IKAALO C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000029450005 556475702 /nfs/dbraw/zinc/47/57/02/556475702.db2.gz HXMNWZQIADNDPO-IBGZPJMESA-N 1 2 446.982 5.327 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1csc(-c2ccsc2)n1 ZINC000029474068 556476157 /nfs/dbraw/zinc/47/61/57/556476157.db2.gz HRNGKLXNZFDENT-UHFFFAOYSA-N 1 2 438.603 5.139 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1csc(-c2ccsc2)n1 ZINC000029474068 556476162 /nfs/dbraw/zinc/47/61/62/556476162.db2.gz HRNGKLXNZFDENT-UHFFFAOYSA-N 1 2 438.603 5.139 50 0 IKAALO Cc1ccccc1-c1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2C)cc1 ZINC000015004213 556481119 /nfs/dbraw/zinc/48/11/19/556481119.db2.gz GDGJIVSNTWYUPK-UHFFFAOYSA-N 1 2 429.593 5.110 50 0 IKAALO Cc1ccccc1-c1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2C)cc1 ZINC000015004213 556481123 /nfs/dbraw/zinc/48/11/23/556481123.db2.gz GDGJIVSNTWYUPK-UHFFFAOYSA-N 1 2 429.593 5.110 50 0 IKAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000029835261 556483870 /nfs/dbraw/zinc/48/38/70/556483870.db2.gz SBJFMGUGZDCIHZ-UHFFFAOYSA-N 1 2 435.449 5.547 50 0 IKAALO c1ccc(C[N@@H+]2CCO[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C2)cc1 ZINC000013147635 556488749 /nfs/dbraw/zinc/48/87/49/556488749.db2.gz KVZVOUHFCUUYSL-DEOSSOPVSA-N 1 2 441.600 5.737 50 0 IKAALO c1ccc(C[N@H+]2CCO[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C2)cc1 ZINC000013147635 556488752 /nfs/dbraw/zinc/48/87/52/556488752.db2.gz KVZVOUHFCUUYSL-DEOSSOPVSA-N 1 2 441.600 5.737 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3F)cc1)=[NH+]CC2 ZINC000033667206 556566752 /nfs/dbraw/zinc/56/67/52/556566752.db2.gz NIQKJDMAJZQJDV-UHFFFAOYSA-N 1 2 433.483 5.075 50 0 IKAALO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCCC3)c2C(=O)Nc2ccccc2)C1 ZINC000015946057 556567022 /nfs/dbraw/zinc/56/70/22/556567022.db2.gz QZCLYQFWZFPSHH-QGZVFWFLSA-N 1 2 439.625 5.186 50 0 IKAALO Cc1c(C)n(-c2ccc(F)c(F)c2)c2nc[nH+]c(Nc3ccc(Br)cc3)c12 ZINC000032960474 556567827 /nfs/dbraw/zinc/56/78/27/556567827.db2.gz CGZXAKDWRJNQGL-UHFFFAOYSA-N 1 2 429.268 5.822 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)[nH+]c2ccccc21 ZINC000032960783 556571096 /nfs/dbraw/zinc/57/10/96/556571096.db2.gz MTVKLNMJOZGZBU-UHFFFAOYSA-N 1 2 437.499 5.200 50 0 IKAALO CCCc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3n2)cc1 ZINC000015989347 556571446 /nfs/dbraw/zinc/57/14/46/556571446.db2.gz MQSSSHWRFSJANM-UHFFFAOYSA-N 1 2 436.559 5.212 50 0 IKAALO CC(=O)N(c1nc(C[N@H+](C2CC2)[C@H]2CCCOc3cc(C)c(C)cc32)cs1)C1CC1 ZINC000072309432 556571485 /nfs/dbraw/zinc/57/14/85/556571485.db2.gz JJONUXMINOHGGJ-QFIPXVFZSA-N 1 2 425.598 5.154 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+](C2CC2)[C@H]2CCCOc3cc(C)c(C)cc32)cs1)C1CC1 ZINC000072309432 556571487 /nfs/dbraw/zinc/57/14/87/556571487.db2.gz JJONUXMINOHGGJ-QFIPXVFZSA-N 1 2 425.598 5.154 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@@H]2c2cccc(F)c2)c(C)c1 ZINC000016284921 556597482 /nfs/dbraw/zinc/59/74/82/556597482.db2.gz XFJKJXUDJIDMTJ-XMMPIXPASA-N 1 2 426.495 5.829 50 0 IKAALO Cc1c(C)n(-c2cc(F)cc(F)c2)c2nc[nH+]c(Nc3ccc(Br)c(C)c3)c12 ZINC000032975755 556600401 /nfs/dbraw/zinc/60/04/01/556600401.db2.gz ZTNRYQIFHBGOSK-UHFFFAOYSA-N 1 2 443.295 6.130 50 0 IKAALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1ccc(Cl)cc1 ZINC000037356545 556601857 /nfs/dbraw/zinc/60/18/57/556601857.db2.gz WLIINLUMXWYXCQ-MRXNPFEDSA-N 1 2 429.351 5.286 50 0 IKAALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1ccc(Cl)cc1 ZINC000037356545 556601859 /nfs/dbraw/zinc/60/18/59/556601859.db2.gz WLIINLUMXWYXCQ-MRXNPFEDSA-N 1 2 429.351 5.286 50 0 IKAALO COc1ccc(NC(=O)[C@@H](C)n2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037397373 556602825 /nfs/dbraw/zinc/60/28/25/556602825.db2.gz MEBVOZHQUULWRK-GOSISDBHSA-N 1 2 431.511 5.591 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccccn1)CCCC2)c1ccco1 ZINC000038547394 556613964 /nfs/dbraw/zinc/61/39/64/556613964.db2.gz HFYDHYAPLYLHQD-QFIPXVFZSA-N 1 2 430.533 5.464 50 0 IKAALO CSc1ccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)cc1 ZINC000038547013 556613973 /nfs/dbraw/zinc/61/39/73/556613973.db2.gz CQMDDPOWGLBMCB-NRFANRHFSA-N 1 2 435.574 6.220 50 0 IKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c(NC(=O)c2ccccc2)s1 ZINC000038550560 556614306 /nfs/dbraw/zinc/61/43/06/556614306.db2.gz DKFOITRIVUNTGY-QFIPXVFZSA-N 1 2 433.964 6.559 50 0 IKAALO Cc1ccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550640 556614358 /nfs/dbraw/zinc/61/43/58/556614358.db2.gz GCNAMRAFOAWYKM-XMMPIXPASA-N 1 2 443.572 6.377 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3c4ccc(C)cc4c4c3[C@H]2CCC4)cc1Br ZINC000016677764 556622914 /nfs/dbraw/zinc/62/29/14/556622914.db2.gz PZQUANBPMREISY-JOCHJYFZSA-N 1 2 439.397 6.004 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3c4ccc(C)cc4c4c3[C@H]2CCC4)cc1Br ZINC000016677764 556622917 /nfs/dbraw/zinc/62/29/17/556622917.db2.gz PZQUANBPMREISY-JOCHJYFZSA-N 1 2 439.397 6.004 50 0 IKAALO CC[C@H](C)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000017096143 556659958 /nfs/dbraw/zinc/65/99/58/556659958.db2.gz UCBQYMRLWNINSH-FQEVSTJZSA-N 1 2 428.642 5.004 50 0 IKAALO CCCn1c(CCc2ccccc2NC(=O)Cc2ccc(OC)cc2)[nH+]c2ccccc21 ZINC000033019751 556684533 /nfs/dbraw/zinc/68/45/33/556684533.db2.gz IEELMGPPWVQSCJ-UHFFFAOYSA-N 1 2 427.548 5.421 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccccc2CCc2[nH+]c3ccccc3n2C)cc1OCC ZINC000033019845 556684907 /nfs/dbraw/zinc/68/49/07/556684907.db2.gz ITHZVYDAZIYSKB-UHFFFAOYSA-N 1 2 443.547 5.408 50 0 IKAALO COc1ccc(CNc2c(C(=O)N3CCCCC3)c[nH+]c3ccc(Cl)cc32)c(OC)c1 ZINC000072328463 556725838 /nfs/dbraw/zinc/72/58/38/556725838.db2.gz SYNFNWBYZSXMIE-UHFFFAOYSA-N 1 2 439.943 5.144 50 0 IKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(F)cc1Cl)N1CCCCC1 ZINC000072328474 556725945 /nfs/dbraw/zinc/72/59/45/556725945.db2.gz BGLGDIZMJYPOLW-UHFFFAOYSA-N 1 2 432.326 5.919 50 0 IKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(Br)cc1 ZINC000072328534 556725958 /nfs/dbraw/zinc/72/59/58/556725958.db2.gz OCKDGUKRYSIXPH-UHFFFAOYSA-N 1 2 446.776 5.745 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1cccc(C(F)(F)F)c1)N1CCSCC1 ZINC000072328509 556725960 /nfs/dbraw/zinc/72/59/60/556725960.db2.gz KQBUQIJWWQUOCV-UHFFFAOYSA-N 1 2 449.473 5.194 50 0 IKAALO S=C(Nc1ccc(Nc2ccccc2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000054254203 556729528 /nfs/dbraw/zinc/72/95/28/556729528.db2.gz ZBOIPRCCXAOPMC-JXMROGBWSA-N 1 2 428.605 5.458 50 0 IKAALO COc1ccc(F)c(-c2nc(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)o2)c1 ZINC000055154853 556736405 /nfs/dbraw/zinc/73/64/05/556736405.db2.gz KKARNCHNSKEIQG-UHFFFAOYSA-N 1 2 449.448 5.139 50 0 IKAALO CCC12CN3CC(CC)(C[NH+](C1)C3c1c(C)n(Cc3ccccc3)c3ccccc31)C2=O ZINC000019325108 556736558 /nfs/dbraw/zinc/73/65/58/556736558.db2.gz PBOCFORCZLHBKW-UHFFFAOYSA-N 1 2 427.592 5.003 50 0 IKAALO c1sc2nc(C3CC3)nc(NCc3cc[nH+]c(N4CCOCC4)c3)c2c1-c1ccccc1 ZINC000058162768 556766073 /nfs/dbraw/zinc/76/60/73/556766073.db2.gz SBMATVARZBXYFL-UHFFFAOYSA-N 1 2 443.576 5.079 50 0 IKAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccc(F)cc1F ZINC000059926459 556805482 /nfs/dbraw/zinc/80/54/82/556805482.db2.gz BSEHNRLPPSXHOT-QGZVFWFLSA-N 1 2 428.552 5.444 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000033078146 556852935 /nfs/dbraw/zinc/85/29/35/556852935.db2.gz JDSQCCVBOHAKFD-UHFFFAOYSA-N 1 2 431.540 5.170 50 0 IKAALO Cc1ccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1C ZINC000033106562 556859078 /nfs/dbraw/zinc/85/90/78/556859078.db2.gz APNPWLIANJSJIN-UHFFFAOYSA-N 1 2 439.563 5.056 50 0 IKAALO CCc1ccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000033106558 556859232 /nfs/dbraw/zinc/85/92/32/556859232.db2.gz AGHAMTWDQGWEQM-UHFFFAOYSA-N 1 2 439.563 5.001 50 0 IKAALO CCCc1ccc(S(=O)(=O)Nc2ccccc2CCc2[nH+]c3ccccc3n2CC)cc1 ZINC000033116509 556862016 /nfs/dbraw/zinc/86/20/16/556862016.db2.gz CJKRXDDEPODANI-UHFFFAOYSA-N 1 2 447.604 5.595 50 0 IKAALO CCc1ccc(S(=O)(=O)Nc2ccccc2CCc2[nH+]c3ccccc3n2CC)cc1 ZINC000033116523 556862313 /nfs/dbraw/zinc/86/23/13/556862313.db2.gz DKLHVAJYZWWSLM-UHFFFAOYSA-N 1 2 433.577 5.205 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1cc(C)ccc1C ZINC000033116517 556862357 /nfs/dbraw/zinc/86/23/57/556862357.db2.gz NXBWTRIUDQWRMJ-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cc(C)cc(C)c2)c1 ZINC000033116547 556862417 /nfs/dbraw/zinc/86/24/17/556862417.db2.gz JBUOGNLXFUDAAY-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(SC)cc1)CC2 ZINC000019732539 556876764 /nfs/dbraw/zinc/87/67/64/556876764.db2.gz RXUVELMVMATKMZ-RUZDIDTESA-N 1 2 440.008 6.227 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(SC)cc1)CC2 ZINC000019732539 556876766 /nfs/dbraw/zinc/87/67/66/556876766.db2.gz RXUVELMVMATKMZ-RUZDIDTESA-N 1 2 440.008 6.227 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)[nH+]c2ccccc21 ZINC000033252612 556893214 /nfs/dbraw/zinc/89/32/14/556893214.db2.gz AYXFUSUHOPVPNY-UHFFFAOYSA-N 1 2 429.520 5.111 50 0 IKAALO Cc1ccc(NC(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c(Cl)c1 ZINC000072117715 556898224 /nfs/dbraw/zinc/89/82/24/556898224.db2.gz VDWOBJSGCVZIMD-UHFFFAOYSA-N 1 2 436.947 5.735 50 0 IKAALO CCOc1ccccc1-c1nc(C[N@H+](Cc2scnc2C)Cc2ccccc2)c(C)o1 ZINC000019839098 556929035 /nfs/dbraw/zinc/92/90/35/556929035.db2.gz VMEFWCUDQRBAHX-UHFFFAOYSA-N 1 2 433.577 6.016 50 0 IKAALO CCOc1ccccc1-c1nc(C[N@@H+](Cc2scnc2C)Cc2ccccc2)c(C)o1 ZINC000019839098 556929039 /nfs/dbraw/zinc/92/90/39/556929039.db2.gz VMEFWCUDQRBAHX-UHFFFAOYSA-N 1 2 433.577 6.016 50 0 IKAALO CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C(C)C)c1 ZINC000019866052 556934484 /nfs/dbraw/zinc/93/44/84/556934484.db2.gz PMNAVYFDXJEKIN-UHFFFAOYSA-N 1 2 442.669 5.563 50 0 IKAALO CC(=O)Nc1sc2c(c1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1)CCCC2 ZINC000019879453 556936490 /nfs/dbraw/zinc/93/64/90/556936490.db2.gz OPMZEWYQQIRNOK-FQEVSTJZSA-N 1 2 438.515 5.026 50 0 IKAALO CC(=O)Nc1sc2c(c1[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1)CCCC2 ZINC000019879456 556936576 /nfs/dbraw/zinc/93/65/76/556936576.db2.gz OPMZEWYQQIRNOK-HXUWFJFHSA-N 1 2 438.515 5.026 50 0 IKAALO Cc1cccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4F)o3)c3ccccc3)CC2)c1C ZINC000020178554 556995710 /nfs/dbraw/zinc/99/57/10/556995710.db2.gz WQHANZFTIDBCLA-VWLOTQADSA-N 1 2 442.538 5.404 50 0 IKAALO Cc1ccc(C)c(N2CC[NH+]([C@H](c3nnc(-c4ccccc4F)o3)c3ccccc3)CC2)c1 ZINC000020178558 556995760 /nfs/dbraw/zinc/99/57/60/556995760.db2.gz IWRQLJFTIUYNSZ-VWLOTQADSA-N 1 2 442.538 5.404 50 0 IKAALO Cc1cccc2c(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc(-c3cccnc3)nc12 ZINC000020418348 557014775 /nfs/dbraw/zinc/01/47/75/557014775.db2.gz IMRFOKUCNYWSSP-YRNVUSSQSA-N 1 2 448.570 5.076 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+](C)C(c2ccccc2)c2ccccc2)cs1)c1ccc(F)cc1 ZINC000048303005 557064259 /nfs/dbraw/zinc/06/42/59/557064259.db2.gz GWYUJTYPKXONLG-UHFFFAOYSA-N 1 2 445.563 6.188 50 0 IKAALO CC(=O)N(c1nc(C[N@H+](C)C(c2ccccc2)c2ccccc2)cs1)c1ccc(F)cc1 ZINC000048303005 557064264 /nfs/dbraw/zinc/06/42/64/557064264.db2.gz GWYUJTYPKXONLG-UHFFFAOYSA-N 1 2 445.563 6.188 50 0 IKAALO COc1ccc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1F ZINC000023333656 557084469 /nfs/dbraw/zinc/08/44/69/557084469.db2.gz HKKNBPJSCPBRGC-XMMPIXPASA-N 1 2 438.930 5.035 50 0 IKAALO CC1=C(C(=O)OC2CCCCC2)[C@H](c2c(F)cccc2Cl)n2c([nH+]c3ccccc32)N1 ZINC000004767999 557098575 /nfs/dbraw/zinc/09/85/75/557098575.db2.gz QKQNUXQQFNBGAU-JOCHJYFZSA-N 1 2 439.918 5.994 50 0 IKAALO Cc1nc(NC2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3cccs3)cc2)[nH+]1 ZINC000033326929 557108893 /nfs/dbraw/zinc/10/88/93/557108893.db2.gz MBNCSOLQUXQOQN-UHFFFAOYSA-N 1 2 443.598 5.136 50 0 IKAALO O=C(NCc1cn2ccccc2[nH+]1)c1sc2cccc(F)c2c1COc1ccccc1 ZINC000023754895 557114311 /nfs/dbraw/zinc/11/43/11/557114311.db2.gz REEPVJRUXLKPQA-UHFFFAOYSA-N 1 2 431.492 5.197 50 0 IKAALO O=C(Nc1ccc(F)cc1F)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000017742991 557114421 /nfs/dbraw/zinc/11/44/21/557114421.db2.gz JFHOENLRKFZCFV-UHFFFAOYSA-N 1 2 443.444 5.182 50 0 IKAALO CC(C)OP(=O)(OC(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccc(Br)cc1 ZINC000023224591 557116019 /nfs/dbraw/zinc/11/60/19/557116019.db2.gz ROFPXQYPDKOLLL-FQEVSTJZSA-N 1 2 440.318 6.281 50 0 IKAALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2F)n2c3ccccc3[nH+]c2N1 ZINC000004786463 557119287 /nfs/dbraw/zinc/11/92/87/557119287.db2.gz NXJSTONMYRYHNE-QFIPXVFZSA-N 1 2 432.886 5.756 50 0 IKAALO COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004786964 557119631 /nfs/dbraw/zinc/11/96/31/557119631.db2.gz DNZAUNVIOKZOEV-RUZDIDTESA-N 1 2 438.531 5.589 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1cccc(Cl)c1 ZINC000004786542 557119870 /nfs/dbraw/zinc/11/98/70/557119870.db2.gz PRHRNEZNIAQNMJ-HSZRJFAPSA-N 1 2 444.922 5.626 50 0 IKAALO O=c1[nH]c(C[NH2+][C@H](c2ccccc2)c2ccc(OC(F)F)cc2)nc2cc(Cl)ccc12 ZINC000023909435 557125899 /nfs/dbraw/zinc/12/58/99/557125899.db2.gz LBAJHCUNKVCZFK-OAQYLSRUSA-N 1 2 441.865 5.057 50 0 IKAALO Cc1cccn2cc(-c3cccc(NC(=O)c4cc5cc(Cl)ccc5oc4=O)c3)[nH+]c12 ZINC000016400746 557151169 /nfs/dbraw/zinc/15/11/69/557151169.db2.gz KNEFOAJTAZZCSR-UHFFFAOYSA-N 1 2 429.863 5.322 50 0 IKAALO O=C(NCc1cccc(Cn2cc[nH+]c2)c1)c1oc2ccccc2c1COc1ccccc1 ZINC000024749400 557162026 /nfs/dbraw/zinc/16/20/26/557162026.db2.gz MUUYWWFAIQANFE-UHFFFAOYSA-N 1 2 437.499 5.187 50 0 IKAALO O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)Nc1ccc(-n2cc[nH+]c2)cc1 ZINC000024993645 557188352 /nfs/dbraw/zinc/18/83/52/557188352.db2.gz MVYJSBVZIAUNMP-UHFFFAOYSA-N 1 2 428.439 5.196 50 0 IKAALO CC1CC[NH+](Cc2csc(NC(=O)c3cc(-c4ccccn4)nc4ccccc43)n2)CC1 ZINC000025011502 557189386 /nfs/dbraw/zinc/18/93/86/557189386.db2.gz GFXKBANYGMYNAX-UHFFFAOYSA-N 1 2 443.576 5.238 50 0 IKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)s1 ZINC000096280620 557194018 /nfs/dbraw/zinc/19/40/18/557194018.db2.gz URDLSMZSWPDZMB-UHFFFAOYSA-N 1 2 427.639 6.122 50 0 IKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)Nc3ccc(C)cc3)cs2)s1 ZINC000096280620 557194021 /nfs/dbraw/zinc/19/40/21/557194021.db2.gz URDLSMZSWPDZMB-UHFFFAOYSA-N 1 2 427.639 6.122 50 0 IKAALO COc1ccc(C)cc1NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025391413 557207435 /nfs/dbraw/zinc/20/74/35/557207435.db2.gz HYRGGIUKYGYYIA-UHFFFAOYSA-N 1 2 437.543 5.362 50 0 IKAALO COc1ccc(C)cc1NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025391413 557207439 /nfs/dbraw/zinc/20/74/39/557207439.db2.gz HYRGGIUKYGYYIA-UHFFFAOYSA-N 1 2 437.543 5.362 50 0 IKAALO O=C(Nc1ccc(F)c(F)c1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025392576 557207693 /nfs/dbraw/zinc/20/76/93/557207693.db2.gz ASNKCVSKJMHYGV-UHFFFAOYSA-N 1 2 429.470 5.324 50 0 IKAALO O=C(Nc1ccc(F)c(F)c1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025392576 557207695 /nfs/dbraw/zinc/20/76/95/557207695.db2.gz ASNKCVSKJMHYGV-UHFFFAOYSA-N 1 2 429.470 5.324 50 0 IKAALO COc1ccc(-n2c(=S)n(C[N@H+](C)[C@@H]3CCc4ccccc43)nc2-c2ccncc2)cc1 ZINC000025453233 557210449 /nfs/dbraw/zinc/21/04/49/557210449.db2.gz JEKTVLWWALSQCT-HSZRJFAPSA-N 1 2 443.576 5.051 50 0 IKAALO COc1ccc(-n2c(=S)n(C[N@@H+](C)[C@@H]3CCc4ccccc43)nc2-c2ccncc2)cc1 ZINC000025453233 557210450 /nfs/dbraw/zinc/21/04/50/557210450.db2.gz JEKTVLWWALSQCT-HSZRJFAPSA-N 1 2 443.576 5.051 50 0 IKAALO O=C(CSc1ccccc1)N(CCCn1cc[nH+]c1)c1nc2c(cccc2Cl)s1 ZINC000010579173 557223375 /nfs/dbraw/zinc/22/33/75/557223375.db2.gz GZDNKJWIVKEEBZ-UHFFFAOYSA-N 1 2 442.997 5.362 50 0 IKAALO c1sc(-c2ccccc2)nc1CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000025746503 557223838 /nfs/dbraw/zinc/22/38/38/557223838.db2.gz TUMXOGADPFYQIV-UHFFFAOYSA-N 1 2 447.633 5.338 50 0 IKAALO Cc1cccc(CNC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023321118 557232317 /nfs/dbraw/zinc/23/23/17/557232317.db2.gz PZZCUTDCTJSMOW-RUZDIDTESA-N 1 2 433.983 5.265 50 0 IKAALO O=C(CSc1cccc2cccc(Cl)c21)NCCc1[nH+]ccn1Cc1ccccc1 ZINC000026215856 557237472 /nfs/dbraw/zinc/23/74/72/557237472.db2.gz ZDIZDEYHIVGBEE-UHFFFAOYSA-N 1 2 435.980 5.189 50 0 IKAALO O=C(NCCn1c2ccccc2[nH+]c1CCc1ccccc1)Nc1ccc(F)c(Cl)c1 ZINC000032951474 557244499 /nfs/dbraw/zinc/24/44/99/557244499.db2.gz MLWJVAVMYPPDAJ-UHFFFAOYSA-N 1 2 436.918 5.436 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1[P@](=[NH+]c1ccc(C)cc1)(N1CCCC1)C(C)(C)C ZINC000005682963 557245643 /nfs/dbraw/zinc/24/56/43/557245643.db2.gz XLHFKNQBXCXEGZ-HKBQPEDESA-N 1 2 434.568 6.765 50 0 IKAALO O=C(NCc1ccc(Cl)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023321909 557245997 /nfs/dbraw/zinc/24/59/97/557245997.db2.gz PZGOXKFOHYIBBE-XMMPIXPASA-N 1 2 437.946 5.096 50 0 IKAALO COc1ccc(Nc2nc(NC3CCCCC3)[nH+]c(NC3CCCCC3)n2)c(OC)c1 ZINC000000817374 557258258 /nfs/dbraw/zinc/25/82/58/557258258.db2.gz HPMATCKSCYRHAS-UHFFFAOYSA-N 1 2 426.565 5.122 50 0 IKAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)Oc1ccc3ccccc3c1[C@H]2c1ccccc1 ZINC000101122416 557260768 /nfs/dbraw/zinc/26/07/68/557260768.db2.gz BJELJSWSHVKLFU-HSZRJFAPSA-N 1 2 433.515 5.088 50 0 IKAALO O=C(Nc1cccc2ccccc21)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000022924022 557273572 /nfs/dbraw/zinc/27/35/72/557273572.db2.gz MVJSQPYQVXYGKK-UHFFFAOYSA-N 1 2 435.571 5.410 50 0 IKAALO CC1CC[NH+](Cn2nc(-c3ccc(C(C)(C)C)cc3)n(Cc3ccccc3)c2=S)CC1 ZINC000013097603 557282995 /nfs/dbraw/zinc/28/29/95/557282995.db2.gz CZTSXPIXOZBDRW-UHFFFAOYSA-N 1 2 434.653 6.116 50 0 IKAALO FC(F)(F)[C@@]1(c2ccccc2)NC(Nc2ccccc2)=[NH+][C@H]2SC3=C(CCCC3)N21 ZINC000102197078 557314711 /nfs/dbraw/zinc/31/47/11/557314711.db2.gz LPNUZJDVGVVRFO-RTWAWAEBSA-N 1 2 430.499 5.591 50 0 IKAALO FC(F)(F)[C@]1(c2ccccc2)NC(Nc2ccccc2)=[NH+][C@@H]2SC3=C(CCCC3)N21 ZINC000102197081 557314728 /nfs/dbraw/zinc/31/47/28/557314728.db2.gz LPNUZJDVGVVRFO-LEWJYISDSA-N 1 2 430.499 5.591 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(C(C)C)cc1 ZINC000033116521 557324204 /nfs/dbraw/zinc/32/42/04/557324204.db2.gz SXUCKRZRRIMESG-UHFFFAOYSA-N 1 2 447.604 5.766 50 0 IKAALO Cc1ccc(NC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1F ZINC000023329486 557339361 /nfs/dbraw/zinc/33/93/61/557339361.db2.gz OETUPWCRGSPFJU-XMMPIXPASA-N 1 2 437.946 5.727 50 0 IKAALO O=C(Nc1cc(F)ccc1F)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000015005464 557339408 /nfs/dbraw/zinc/33/94/08/557339408.db2.gz RKQDZAOTZGGGQF-UHFFFAOYSA-N 1 2 429.470 5.324 50 0 IKAALO O=C(Nc1cc(F)ccc1F)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000015005464 557339411 /nfs/dbraw/zinc/33/94/11/557339411.db2.gz RKQDZAOTZGGGQF-UHFFFAOYSA-N 1 2 429.470 5.324 50 0 IKAALO O=C(Nc1ccc(F)cc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023331896 557343761 /nfs/dbraw/zinc/34/37/61/557343761.db2.gz CLWIEWXXWUNPSI-HSZRJFAPSA-N 1 2 441.909 5.557 50 0 IKAALO CCOc1ccc(NC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023331885 557343895 /nfs/dbraw/zinc/34/38/95/557343895.db2.gz YGZOXHUGXADODI-RUZDIDTESA-N 1 2 449.982 5.678 50 0 IKAALO O=C(c1cc(F)c(F)cc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023335921 557348530 /nfs/dbraw/zinc/34/85/30/557348530.db2.gz MNEFDBOETSFUCS-HSZRJFAPSA-N 1 2 444.884 5.305 50 0 IKAALO O=C(c1ccccc1C(F)(F)F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023336112 557348839 /nfs/dbraw/zinc/34/88/39/557348839.db2.gz UTQUPTPDIIYTMF-QHCPKHFHSA-N 1 2 442.456 5.392 50 0 IKAALO O=C(c1c(F)cccc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023335202 557349908 /nfs/dbraw/zinc/34/99/08/557349908.db2.gz WOYGFZYYOISVMU-HSZRJFAPSA-N 1 2 443.349 5.680 50 0 IKAALO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 ZINC000023433014 557355783 /nfs/dbraw/zinc/35/57/83/557355783.db2.gz KHZQBSIMTGXXPP-HHHXNRCGSA-N 1 2 448.632 5.214 50 0 IKAALO Cc1ccc(Cl)c(NC(=O)C[N@@H+](C)[C@@H](c2ccccc2)c2ccc(F)cc2)c1Cl ZINC000014814244 557458257 /nfs/dbraw/zinc/45/82/57/557458257.db2.gz VQWMAANBKGCQNG-QHCPKHFHSA-N 1 2 431.338 6.101 50 0 IKAALO Cc1ccc(Cl)c(NC(=O)C[N@H+](C)[C@@H](c2ccccc2)c2ccc(F)cc2)c1Cl ZINC000014814244 557458259 /nfs/dbraw/zinc/45/82/59/557458259.db2.gz VQWMAANBKGCQNG-QHCPKHFHSA-N 1 2 431.338 6.101 50 0 IKAALO Cc1ccc(Cl)c(NC(=O)C[N@@H+](C)[C@H](c2ccccc2)c2ccc(F)cc2)c1Cl ZINC000014814246 557458324 /nfs/dbraw/zinc/45/83/24/557458324.db2.gz VQWMAANBKGCQNG-HSZRJFAPSA-N 1 2 431.338 6.101 50 0 IKAALO Cc1ccc(Cl)c(NC(=O)C[N@H+](C)[C@H](c2ccccc2)c2ccc(F)cc2)c1Cl ZINC000014814246 557458327 /nfs/dbraw/zinc/45/83/27/557458327.db2.gz VQWMAANBKGCQNG-HSZRJFAPSA-N 1 2 431.338 6.101 50 0 IKAALO CC(C)n1c(=S)n(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229999360 557835114 /nfs/dbraw/zinc/83/51/14/557835114.db2.gz RWGDUDCBAGTJRV-HNAYVOBHSA-N 1 2 439.456 6.581 50 0 IKAALO CC(C)n1c(=S)n(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229999360 557835116 /nfs/dbraw/zinc/83/51/16/557835116.db2.gz RWGDUDCBAGTJRV-HNAYVOBHSA-N 1 2 439.456 6.581 50 0 IKAALO S=c1n(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000229996165 557835162 /nfs/dbraw/zinc/83/51/62/557835162.db2.gz KHMOHZCJMGUPHW-WIYYLYMNSA-N 1 2 448.592 5.411 50 0 IKAALO S=c1n(C[N@H+]2CCC[C@H]3CCCC[C@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000229996165 557835163 /nfs/dbraw/zinc/83/51/63/557835163.db2.gz KHMOHZCJMGUPHW-WIYYLYMNSA-N 1 2 448.592 5.411 50 0 IKAALO CCCn1c2ccccc2[nH+]c1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000000892345 557860515 /nfs/dbraw/zinc/86/05/15/557860515.db2.gz CBFITEZYNMDVPK-UHFFFAOYSA-N 1 2 434.565 5.168 50 0 IKAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1c(Cl)ccc(C)c1Cl ZINC000003388636 562935147 /nfs/dbraw/zinc/93/51/47/562935147.db2.gz RWCBBHXPKXZGBW-UHFFFAOYSA-N 1 2 446.172 5.143 50 0 IKAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1c(Cl)ccc(C)c1Cl ZINC000003388636 562935148 /nfs/dbraw/zinc/93/51/48/562935148.db2.gz RWCBBHXPKXZGBW-UHFFFAOYSA-N 1 2 446.172 5.143 50 0 IKAALO CCOC(=O)[C@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1 ZINC000003658751 562937501 /nfs/dbraw/zinc/93/75/01/562937501.db2.gz VEXMCQRNBYPIOQ-NRFANRHFSA-N 1 2 447.560 5.530 50 0 IKAALO COc1ccc(CC(=O)Nc2ccc3[nH+]c(Nc4ccc(OC)cc4)cc(C)c3c2)cc1 ZINC000008590499 562951691 /nfs/dbraw/zinc/95/16/91/562951691.db2.gz SHEFEADIQXBCJJ-UHFFFAOYSA-N 1 2 427.504 5.485 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Br)cc2)[NH2+][C@H]1c1ccc(Br)cc1 ZINC000013118761 562984637 /nfs/dbraw/zinc/98/46/37/562984637.db2.gz FFAINGUAPNUNTI-FRVJLOGJSA-N 1 2 437.175 5.439 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@H](c2ccc(Br)cc2)[NH2+][C@H]1c1ccc(Br)cc1 ZINC000013118763 562984674 /nfs/dbraw/zinc/98/46/74/562984674.db2.gz FFAINGUAPNUNTI-FVEFGIFQSA-N 1 2 437.175 5.439 50 0 IKAALO Cc1[nH+]c2ccccc2n1CCC(=O)Nc1cccc(CCc2nc3ccccc3n2C)c1 ZINC000033019717 568614600 /nfs/dbraw/zinc/61/46/00/568614600.db2.gz HORLEAOGNQPJMQ-UHFFFAOYSA-N 1 2 437.547 5.045 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1[P@@](=[NH+]c1ccc(C)c(Cl)c1)(N(C)C)C(C)(C)C ZINC000012559149 568747142 /nfs/dbraw/zinc/74/71/42/568747142.db2.gz GTPVJSSXTJYDLG-SSEXGKCCSA-N 1 2 442.975 6.884 50 0 IKAALO Cc1ccc(C)c(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)c1 ZINC000003658657 568753276 /nfs/dbraw/zinc/75/32/76/568753276.db2.gz VCJNUNQPIGQREI-UHFFFAOYSA-N 1 2 439.559 7.136 50 0 IKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCc1ccc(F)cc1 ZINC000003658715 568753280 /nfs/dbraw/zinc/75/32/80/568753280.db2.gz GBLCTBRYZFGIMX-UHFFFAOYSA-N 1 2 441.531 6.528 50 0 IKAALO CCOC(=O)[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 ZINC000003658781 568753626 /nfs/dbraw/zinc/75/36/26/568753626.db2.gz LXPOJEAKUGCFTC-QGZVFWFLSA-N 1 2 447.560 5.530 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(-c2ccccc2)cc1 ZINC000015317947 568758203 /nfs/dbraw/zinc/75/82/03/568758203.db2.gz BSQPQICBBPGNRA-UHFFFAOYSA-N 1 2 425.557 5.621 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(-c2ccccc2)cc1 ZINC000015317947 568758204 /nfs/dbraw/zinc/75/82/04/568758204.db2.gz BSQPQICBBPGNRA-UHFFFAOYSA-N 1 2 425.557 5.621 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c1C ZINC000001298138 568778742 /nfs/dbraw/zinc/77/87/42/568778742.db2.gz ABYJHUBDCZKCBT-OAQYLSRUSA-N 1 2 437.952 6.460 50 0 IKAALO CSc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1 ZINC000001298113 568778763 /nfs/dbraw/zinc/77/87/63/568778763.db2.gz BDZCKMQGXQONBZ-JOCHJYFZSA-N 1 2 449.601 6.529 50 0 IKAALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1 ZINC000001298108 568778793 /nfs/dbraw/zinc/77/87/93/568778793.db2.gz WAJKDEVMUTYZLI-QHCPKHFHSA-N 1 2 447.560 6.205 50 0 IKAALO C[C@@H](NC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000248380213 568782330 /nfs/dbraw/zinc/78/23/30/568782330.db2.gz PHMCJPPPGLNKGP-KDOFPFPSSA-N 1 2 444.398 5.073 50 0 IKAALO C[C@@H](NC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000248380213 568782331 /nfs/dbraw/zinc/78/23/31/568782331.db2.gz PHMCJPPPGLNKGP-KDOFPFPSSA-N 1 2 444.398 5.073 50 0 IKAALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc3ccccc32)n2c3ccccc3[nH+]c2N1 ZINC000001423652 568793563 /nfs/dbraw/zinc/79/35/63/568793563.db2.gz HMOOXPCJUYVSBY-AREMUKBSSA-N 1 2 430.511 6.117 50 0 IKAALO CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2nncn2C(C)C)cc1 ZINC000084544461 568798638 /nfs/dbraw/zinc/79/86/38/568798638.db2.gz OWDMLMMLHYVOSM-UHFFFAOYSA-N 1 2 444.583 5.036 50 0 IKAALO Cc1nc2ccccc2n1-c1nc(N(c2ccccc2)c2ccccc2)nc(-n2cc[nH+]c2)n1 ZINC000001446101 568816267 /nfs/dbraw/zinc/81/62/67/568816267.db2.gz UDWUUPUJHBSAFB-UHFFFAOYSA-N 1 2 444.502 5.174 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(OC)cc2)cc1 ZINC000001447754 568817699 /nfs/dbraw/zinc/81/76/99/568817699.db2.gz VIAXBTCNWOOGPK-UHFFFAOYSA-N 1 2 436.515 6.238 50 0 IKAALO Cc1ccc(C(=O)Nc2c3ccccc3oc2[C@H](c2ccc(C)cc2)[NH+]2CCOCC2)cc1 ZINC000015859606 568847849 /nfs/dbraw/zinc/84/78/49/568847849.db2.gz CAXDFBMVUAQXIA-SANMLTNESA-N 1 2 440.543 5.724 50 0 IKAALO Cc1ccc2[nH]c(CCc3cccc(NC(=O)c4ccc(Br)cc4)c3)[nH+]c2c1 ZINC000015863592 568849220 /nfs/dbraw/zinc/84/92/20/568849220.db2.gz TVPDPFUTAIRNEZ-UHFFFAOYSA-N 1 2 434.337 5.671 50 0 IKAALO Cc1ccc2[nH+]c(CCc3cccc(NC(=O)c4ccc(Br)cc4)c3)[nH]c2c1 ZINC000015863592 568849222 /nfs/dbraw/zinc/84/92/22/568849222.db2.gz TVPDPFUTAIRNEZ-UHFFFAOYSA-N 1 2 434.337 5.671 50 0 IKAALO CCn1c(CCc2cccc(NC(=O)Cc3ccc(OC)c(OC)c3)c2)[nH+]c2ccccc21 ZINC000015863668 568849323 /nfs/dbraw/zinc/84/93/23/568849323.db2.gz KHIHQKYJFVJDDB-UHFFFAOYSA-N 1 2 443.547 5.040 50 0 IKAALO Cn1c2ccc(NC(=O)c3ccc(Br)cc3)cc2[nH+]c1CCc1ccccc1 ZINC000015863833 568849483 /nfs/dbraw/zinc/84/94/83/568849483.db2.gz DAMZIUJWDXEPBF-UHFFFAOYSA-N 1 2 434.337 5.373 50 0 IKAALO CCCc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3CC)cc2)cc1 ZINC000015870574 568851985 /nfs/dbraw/zinc/85/19/85/568851985.db2.gz QFIWRZFZFJSZDE-UHFFFAOYSA-N 1 2 447.604 5.595 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000015870522 568851997 /nfs/dbraw/zinc/85/19/97/568851997.db2.gz GIKXWCSTNHYPES-UHFFFAOYSA-N 1 2 447.604 5.457 50 0 IKAALO Cc1ccc2[nH]c(CCc3ccc(NS(=O)(=O)c4cccc(Cl)c4C)cc3)[nH+]c2c1 ZINC000015870720 568852167 /nfs/dbraw/zinc/85/21/67/568852167.db2.gz DVGVFMYDFDDBTD-UHFFFAOYSA-N 1 2 439.968 5.419 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000015870748 568852192 /nfs/dbraw/zinc/85/21/92/568852192.db2.gz RQODYRMUYNVTCD-UHFFFAOYSA-N 1 2 447.604 5.649 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000015870734 568852284 /nfs/dbraw/zinc/85/22/84/568852284.db2.gz PTRJRGWKLKJKSX-UHFFFAOYSA-N 1 2 433.577 5.341 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(Oc2ccccc2)cc1 ZINC000015880233 568854232 /nfs/dbraw/zinc/85/42/32/568854232.db2.gz LSSUSBBEUBLPIA-UHFFFAOYSA-N 1 2 441.556 5.746 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(Oc2ccccc2)cc1 ZINC000015880233 568854233 /nfs/dbraw/zinc/85/42/33/568854233.db2.gz LSSUSBBEUBLPIA-UHFFFAOYSA-N 1 2 441.556 5.746 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(Cc2ccccc2)cc1 ZINC000015880225 568854252 /nfs/dbraw/zinc/85/42/52/568854252.db2.gz UGJGYYLIIOFQLY-UHFFFAOYSA-N 1 2 439.584 5.545 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(Cc2ccccc2)cc1 ZINC000015880225 568854253 /nfs/dbraw/zinc/85/42/53/568854253.db2.gz UGJGYYLIIOFQLY-UHFFFAOYSA-N 1 2 439.584 5.545 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000016263029 568875073 /nfs/dbraw/zinc/87/50/73/568875073.db2.gz YQCQOPJFPGSFFA-MRXNPFEDSA-N 1 2 425.863 5.205 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000016263028 568875172 /nfs/dbraw/zinc/87/51/72/568875172.db2.gz YQCQOPJFPGSFFA-INIZCTEOSA-N 1 2 425.863 5.205 50 0 IKAALO Cc1nc(-c2ccccc2F)sc1C(=O)Nc1ccccc1-c1cn2c([nH+]1)CCCC2 ZINC000575620138 568883024 /nfs/dbraw/zinc/88/30/24/568883024.db2.gz OECPNGDIIMXUGF-UHFFFAOYSA-N 1 2 432.524 5.710 50 0 IKAALO Cc1sc2[nH]c(C[NH2+][C@H](C)c3ccc(F)cc3F)nc(=O)c2c1-c1ccc(C)cc1 ZINC000012977832 568891379 /nfs/dbraw/zinc/89/13/79/568891379.db2.gz CYZZBSSXTOCEKC-CYBMUJFWSA-N 1 2 425.504 5.397 50 0 IKAALO COc1ccc(C)cc1C[N@H+](C)Cc1nc(=O)c2c([nH]1)sc(C)c2-c1ccc(C)cc1 ZINC000013009252 568899764 /nfs/dbraw/zinc/89/97/64/568899764.db2.gz VBKQBYDLKGLKMR-UHFFFAOYSA-N 1 2 433.577 5.217 50 0 IKAALO COc1ccc(C)cc1C[N@@H+](C)Cc1nc(=O)c2c([nH]1)sc(C)c2-c1ccc(C)cc1 ZINC000013009252 568899765 /nfs/dbraw/zinc/89/97/65/568899765.db2.gz VBKQBYDLKGLKMR-UHFFFAOYSA-N 1 2 433.577 5.217 50 0 IKAALO COc1ccccc1[C@H](Nc1cccc[nH+]1)c1c(C)c(C)sc1NC(=O)c1ccccc1 ZINC000001890826 568917687 /nfs/dbraw/zinc/91/76/87/568917687.db2.gz QROROYNIVPKIJI-DEOSSOPVSA-N 1 2 443.572 6.222 50 0 IKAALO CCCC[C@H](CC)C(=O)N1CCCN(c2nc(C)[nH+]c(CC)c2Cc2ccccc2)CC1 ZINC000035794794 568923024 /nfs/dbraw/zinc/92/30/24/568923024.db2.gz XEZLEARHRPVXQU-QHCPKHFHSA-N 1 2 436.644 5.193 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4ccccc4F)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890721 568930918 /nfs/dbraw/zinc/93/09/18/568930918.db2.gz AESHJQXOGZLCQK-UHFFFAOYSA-N 1 2 447.558 5.377 50 0 IKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)Nc2c(C)cccc2C)CC1 ZINC000035890635 568930972 /nfs/dbraw/zinc/93/09/72/568930972.db2.gz PQNPBPCSAVPJCL-UHFFFAOYSA-N 1 2 443.595 5.294 50 0 IKAALO C[C@@H]1CCc2sc3ncnc(N4CC[NH+](Cc5ccc(Cl)c(Cl)c5)CC4)c3c2C1 ZINC000054290453 568937007 /nfs/dbraw/zinc/93/70/07/568937007.db2.gz MCVCOILFWLIGNN-CQSZACIVSA-N 1 2 447.435 5.445 50 0 IKAALO C[C@@H]1C[C@H](C)C[N@H+]([C@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2Cl)C1 ZINC000016689777 568938270 /nfs/dbraw/zinc/93/82/70/568938270.db2.gz NSDJYQKFIXYEHY-IYOUNJFTSA-N 1 2 442.972 5.477 50 0 IKAALO C[C@@H]1C[C@H](C)C[N@@H+]([C@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2Cl)C1 ZINC000016689777 568938273 /nfs/dbraw/zinc/93/82/73/568938273.db2.gz NSDJYQKFIXYEHY-IYOUNJFTSA-N 1 2 442.972 5.477 50 0 IKAALO CCN(C)C(=O)c1ccc(CSc2nc(N(C)Cc3ccccc3)c(C)c(C)[nH+]2)cc1 ZINC000036064184 568944943 /nfs/dbraw/zinc/94/49/43/568944943.db2.gz ULVHYSYJXJPFIZ-UHFFFAOYSA-N 1 2 434.609 5.114 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](Cc2cccc(Cl)c2)[C@@H](C)c2ccccc2)n1 ZINC000036063868 568945075 /nfs/dbraw/zinc/94/50/75/568945075.db2.gz PGWJLGRDFVKUOP-MSOLQXFVSA-N 1 2 425.960 5.620 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](Cc2cccc(Cl)c2)[C@@H](C)c2ccccc2)n1 ZINC000036063868 568945077 /nfs/dbraw/zinc/94/50/77/568945077.db2.gz PGWJLGRDFVKUOP-MSOLQXFVSA-N 1 2 425.960 5.620 50 0 IKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(Cl)c1 ZINC000036063864 568945138 /nfs/dbraw/zinc/94/51/38/568945138.db2.gz BTQWXLGDSFEVFF-SFHVURJKSA-N 1 2 449.938 5.614 50 0 IKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(Cl)c1 ZINC000036063864 568945139 /nfs/dbraw/zinc/94/51/39/568945139.db2.gz BTQWXLGDSFEVFF-SFHVURJKSA-N 1 2 449.938 5.614 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065692 568945276 /nfs/dbraw/zinc/94/52/76/568945276.db2.gz FUTIMFHAJHGQRG-SFHVURJKSA-N 1 2 448.542 5.068 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065692 568945278 /nfs/dbraw/zinc/94/52/78/568945278.db2.gz FUTIMFHAJHGQRG-SFHVURJKSA-N 1 2 448.542 5.068 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072194 568945876 /nfs/dbraw/zinc/94/58/76/568945876.db2.gz IVCVBERHBWDBPY-SFHVURJKSA-N 1 2 448.542 5.068 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072194 568945878 /nfs/dbraw/zinc/94/58/78/568945878.db2.gz IVCVBERHBWDBPY-SFHVURJKSA-N 1 2 448.542 5.068 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072193 568945914 /nfs/dbraw/zinc/94/59/14/568945914.db2.gz IVCVBERHBWDBPY-GOSISDBHSA-N 1 2 448.542 5.068 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072193 568945915 /nfs/dbraw/zinc/94/59/15/568945915.db2.gz IVCVBERHBWDBPY-GOSISDBHSA-N 1 2 448.542 5.068 50 0 IKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073434 568945950 /nfs/dbraw/zinc/94/59/50/568945950.db2.gz QWCJSYLEDKFOQU-QFIPXVFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N3CCCCC3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073434 568945951 /nfs/dbraw/zinc/94/59/51/568945951.db2.gz QWCJSYLEDKFOQU-QFIPXVFZSA-N 1 2 431.580 5.681 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)[C@@H](C)c1ccccc1 ZINC000036073522 568946254 /nfs/dbraw/zinc/94/62/54/568946254.db2.gz SVDQEICUOBGJCA-FQEVSTJZSA-N 1 2 429.520 5.269 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)[C@@H](C)c1ccccc1 ZINC000036073522 568946255 /nfs/dbraw/zinc/94/62/55/568946255.db2.gz SVDQEICUOBGJCA-FQEVSTJZSA-N 1 2 429.520 5.269 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1)Cc1ccccc1 ZINC000036082891 568946810 /nfs/dbraw/zinc/94/68/10/568946810.db2.gz ACNMUOIFPSCLEE-JOCHJYFZSA-N 1 2 439.559 5.676 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1)Cc1ccccc1 ZINC000036082891 568946812 /nfs/dbraw/zinc/94/68/12/568946812.db2.gz ACNMUOIFPSCLEE-JOCHJYFZSA-N 1 2 439.559 5.676 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1)Cc1ccccc1 ZINC000036082890 568946856 /nfs/dbraw/zinc/94/68/56/568946856.db2.gz ACNMUOIFPSCLEE-QFIPXVFZSA-N 1 2 439.559 5.676 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1)Cc1ccccc1 ZINC000036082890 568946857 /nfs/dbraw/zinc/94/68/57/568946857.db2.gz ACNMUOIFPSCLEE-QFIPXVFZSA-N 1 2 439.559 5.676 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1ccccc1 ZINC000036082888 568947565 /nfs/dbraw/zinc/94/75/65/568947565.db2.gz QJKCHDAIOPVAJA-UHFFFAOYSA-N 1 2 425.532 5.115 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1ccccc1 ZINC000036082888 568947568 /nfs/dbraw/zinc/94/75/68/568947568.db2.gz QJKCHDAIOPVAJA-UHFFFAOYSA-N 1 2 425.532 5.115 50 0 IKAALO CCc1ccccc1[C@H](CC(=O)OC)[NH2+][C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000036136636 568961026 /nfs/dbraw/zinc/96/10/26/568961026.db2.gz VIRAINOWLHFODO-CSFCJLNVSA-N 1 2 448.607 5.422 50 0 IKAALO Cc1ccc(Nc2nc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc(C)[nH+]2)cc1 ZINC000064799933 568961301 /nfs/dbraw/zinc/96/13/01/568961301.db2.gz WTFFCUPAEJREIO-UHFFFAOYSA-N 1 2 443.595 5.097 50 0 IKAALO CC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304712 568994645 /nfs/dbraw/zinc/99/46/45/568994645.db2.gz RTGUELRQILHSAN-HSZRJFAPSA-N 1 2 445.563 5.648 50 0 IKAALO CC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304712 568994647 /nfs/dbraw/zinc/99/46/47/568994647.db2.gz RTGUELRQILHSAN-HSZRJFAPSA-N 1 2 445.563 5.648 50 0 IKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1Cl ZINC000036340955 569079135 /nfs/dbraw/zinc/07/91/35/569079135.db2.gz ZBLWWNXGTVWCMK-RUZDIDTESA-N 1 2 447.941 5.215 50 0 IKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1Cl ZINC000036340955 569079136 /nfs/dbraw/zinc/07/91/36/569079136.db2.gz ZBLWWNXGTVWCMK-RUZDIDTESA-N 1 2 447.941 5.215 50 0 IKAALO Cc1cccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)c1 ZINC000036343795 569079804 /nfs/dbraw/zinc/07/98/04/569079804.db2.gz HXTBNNBKRHUZOQ-SANMLTNESA-N 1 2 443.978 5.384 50 0 IKAALO Cc1cccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)c1 ZINC000036343795 569079806 /nfs/dbraw/zinc/07/98/06/569079806.db2.gz HXTBNNBKRHUZOQ-SANMLTNESA-N 1 2 443.978 5.384 50 0 IKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3cccc(F)c3)C2)c1 ZINC000036344792 569080165 /nfs/dbraw/zinc/08/01/65/569080165.db2.gz NMCLXXYXEBMPEV-MHZLTWQESA-N 1 2 441.550 5.179 50 0 IKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3cccc(F)c3)C2)c1 ZINC000036344792 569080166 /nfs/dbraw/zinc/08/01/66/569080166.db2.gz NMCLXXYXEBMPEV-MHZLTWQESA-N 1 2 441.550 5.179 50 0 IKAALO COc1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(C(F)(F)F)c2)c1OC ZINC000036347956 569081713 /nfs/dbraw/zinc/08/17/13/569081713.db2.gz KDQDMPZZFPWIGJ-QFIPXVFZSA-N 1 2 430.470 5.519 50 0 IKAALO COc1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(C(F)(F)F)c2)c1OC ZINC000036347956 569081714 /nfs/dbraw/zinc/08/17/14/569081714.db2.gz KDQDMPZZFPWIGJ-QFIPXVFZSA-N 1 2 430.470 5.519 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000036442627 569110719 /nfs/dbraw/zinc/11/07/19/569110719.db2.gz ZKCISRBICYOKTK-XMMPIXPASA-N 1 2 448.617 5.198 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000036442627 569110721 /nfs/dbraw/zinc/11/07/21/569110721.db2.gz ZKCISRBICYOKTK-XMMPIXPASA-N 1 2 448.617 5.198 50 0 IKAALO O=C(Nc1ccc(Nc2cc(-n3cc[nH+]c3)ncn2)cc1)C(c1ccccc1)c1ccccc1 ZINC000036705846 569134600 /nfs/dbraw/zinc/13/46/00/569134600.db2.gz RZDBSXCTSNEAQF-UHFFFAOYSA-N 1 2 446.514 5.177 50 0 IKAALO CN(Cc1[nH+]ccn1CC(F)(F)F)C(=O)c1ccc(COc2ccc3ccccc3c2)o1 ZINC000065553716 569139738 /nfs/dbraw/zinc/13/97/38/569139738.db2.gz YVIAXHKRPGPLDV-UHFFFAOYSA-N 1 2 443.425 5.043 50 0 IKAALO Cn1cc[nH+]c1-c1cccc(NC(=O)NC2(c3cccc(Br)c3)CCC2)c1 ZINC000170621708 569147738 /nfs/dbraw/zinc/14/77/38/569147738.db2.gz DGGDAISUGZTGIK-UHFFFAOYSA-N 1 2 425.330 5.051 50 0 IKAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2ccccc2Cc2ccccc2)c(OC)c1 ZINC000009882316 569149663 /nfs/dbraw/zinc/14/96/63/569149663.db2.gz JFPTXRWGFRDMCF-VWLOTQADSA-N 1 2 430.548 5.070 50 0 IKAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2ccccc2Cc2ccccc2)c(OC)c1 ZINC000009882316 569149665 /nfs/dbraw/zinc/14/96/65/569149665.db2.gz JFPTXRWGFRDMCF-VWLOTQADSA-N 1 2 430.548 5.070 50 0 IKAALO COc1ccc2cc(C[N@H+](C)Cc3csc(CC(=O)Nc4ccc(C)cc4)n3)ccc2c1 ZINC000009884174 569150348 /nfs/dbraw/zinc/15/03/48/569150348.db2.gz NAYIYGMSVCZQRN-UHFFFAOYSA-N 1 2 445.588 5.427 50 0 IKAALO COc1ccc2cc(C[N@@H+](C)Cc3csc(CC(=O)Nc4ccc(C)cc4)n3)ccc2c1 ZINC000009884174 569150349 /nfs/dbraw/zinc/15/03/49/569150349.db2.gz NAYIYGMSVCZQRN-UHFFFAOYSA-N 1 2 445.588 5.427 50 0 IKAALO O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013320549 569155083 /nfs/dbraw/zinc/15/50/83/569155083.db2.gz LJCUMQRUMXKHLY-UHFFFAOYSA-N 1 2 432.273 5.362 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)[nH+]1 ZINC000017013425 569170627 /nfs/dbraw/zinc/17/06/27/569170627.db2.gz BNQWSLVTEALRKC-UHFFFAOYSA-N 1 2 437.547 5.924 50 0 IKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)[nH+]1 ZINC000017013547 569170716 /nfs/dbraw/zinc/17/07/16/569170716.db2.gz LBQYAVLWVKYQQP-UHFFFAOYSA-N 1 2 441.457 5.400 50 0 IKAALO COc1ccc(Cl)cc1C(=O)Nc1ccc(Nc2nc(N3CCCC3)cc(C)[nH+]2)cc1 ZINC000017013241 569170746 /nfs/dbraw/zinc/17/07/46/569170746.db2.gz CMYVFLZXUFOZJK-UHFFFAOYSA-N 1 2 437.931 5.043 50 0 IKAALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1cccc(Cl)c1 ZINC000037356557 569172301 /nfs/dbraw/zinc/17/23/01/569172301.db2.gz WVILRRZZUVIIAC-MRXNPFEDSA-N 1 2 429.351 5.286 50 0 IKAALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1cccc(Cl)c1 ZINC000037356557 569172302 /nfs/dbraw/zinc/17/23/02/569172302.db2.gz WVILRRZZUVIIAC-MRXNPFEDSA-N 1 2 429.351 5.286 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NCC(C)C)c3ccccc3)c2cc1C ZINC000037396980 569192977 /nfs/dbraw/zinc/19/29/77/569192977.db2.gz BZWXYFISSFVXNE-MHZLTWQESA-N 1 2 443.566 5.745 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)NC(C)C)c3ccccc3)c2cc1C ZINC000037397180 569193159 /nfs/dbraw/zinc/19/31/59/569193159.db2.gz LPSKMNWKSXZFLF-AREMUKBSSA-N 1 2 429.539 5.497 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n(CCC(=O)N(C)Cc3ccccc3)c2cc1C ZINC000037397342 569193325 /nfs/dbraw/zinc/19/33/25/569193325.db2.gz COYJFBYRTLGIBH-UHFFFAOYSA-N 1 2 429.539 5.432 50 0 IKAALO CCC[C@@H](C(=O)N1CCOCC1)n1c(Cc2ccccc2Cl)[nH+]c2cc(C)c(C)cc21 ZINC000037397638 569193646 /nfs/dbraw/zinc/19/36/46/569193646.db2.gz WNJOLTXZMVQIEU-QFIPXVFZSA-N 1 2 439.987 5.097 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3F)n([C@@H](C)C(=O)NCc3ccc(F)cc3)c2cc1C ZINC000037397831 569193747 /nfs/dbraw/zinc/19/37/47/569193747.db2.gz PFEBUKLNNIKJTO-SFHVURJKSA-N 1 2 433.502 5.400 50 0 IKAALO Fc1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)c1F ZINC000037523864 569198711 /nfs/dbraw/zinc/19/87/11/569198711.db2.gz ASCZVMSOTYABIG-MHZLTWQESA-N 1 2 430.498 6.554 50 0 IKAALO Fc1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)c1F ZINC000037523864 569198712 /nfs/dbraw/zinc/19/87/12/569198712.db2.gz ASCZVMSOTYABIG-MHZLTWQESA-N 1 2 430.498 6.554 50 0 IKAALO COc1cc(OC)c([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2Cl)cc1OC ZINC000037523886 569198715 /nfs/dbraw/zinc/19/87/15/569198715.db2.gz GPPJATVPHCURBP-DEOSSOPVSA-N 1 2 426.944 5.163 50 0 IKAALO COc1cc(OC)c([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2Cl)cc1OC ZINC000037523886 569198716 /nfs/dbraw/zinc/19/87/16/569198716.db2.gz GPPJATVPHCURBP-DEOSSOPVSA-N 1 2 426.944 5.163 50 0 IKAALO O=C(Cc1ccccc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037560713 569201062 /nfs/dbraw/zinc/20/10/62/569201062.db2.gz VQKFXTLDFLLXAQ-UHFFFAOYSA-N 1 2 438.493 5.344 50 0 IKAALO Cc1ccc(N(C(=O)c2ccco2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1F ZINC000037560530 569201066 /nfs/dbraw/zinc/20/10/66/569201066.db2.gz CYSZLOXZROXUTI-UHFFFAOYSA-N 1 2 428.454 5.317 50 0 IKAALO CCOC(=O)C(C)(C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 ZINC000003658663 569212131 /nfs/dbraw/zinc/21/21/31/569212131.db2.gz GTOPCSJWHPPSOX-UHFFFAOYSA-N 1 2 435.524 5.660 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 ZINC000002974759 569212906 /nfs/dbraw/zinc/21/29/06/569212906.db2.gz ZGECBGSXLQOBHU-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO Fc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002247523 569214575 /nfs/dbraw/zinc/21/45/75/569214575.db2.gz BBVYPBPYLMIYJS-LEWJYISDSA-N 1 2 436.899 5.345 50 0 IKAALO Cc1ccccc1[C@H]1CC(c2cccc(N(C)C)c2)=[NH+]N1C(=S)NCc1ccccc1 ZINC000241707063 569269153 /nfs/dbraw/zinc/26/91/53/569269153.db2.gz QMIALGYQZVIOMQ-RUZDIDTESA-N 1 2 428.605 5.287 50 0 IKAALO CCc1ccccc1[C@H](CC(=O)OC)[NH2+][C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000245253963 569269710 /nfs/dbraw/zinc/26/97/10/569269710.db2.gz VIRAINOWLHFODO-XOBKDUMGSA-N 1 2 448.607 5.422 50 0 IKAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000013059197 569308536 /nfs/dbraw/zinc/30/85/36/569308536.db2.gz PQWNWEOGDLTBHB-HSZRJFAPSA-N 1 2 436.577 5.047 50 0 IKAALO C[N@H+](Cc1ccc(Cl)c(Cl)c1)[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000013148258 569311990 /nfs/dbraw/zinc/31/19/90/569311990.db2.gz RKQLIQFTTSHNIK-QFIPXVFZSA-N 1 2 449.403 5.145 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000013148258 569311992 /nfs/dbraw/zinc/31/19/92/569311992.db2.gz RKQLIQFTTSHNIK-QFIPXVFZSA-N 1 2 449.403 5.145 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)Nc2cccc(Br)c2)cc1 ZINC000013348453 569313015 /nfs/dbraw/zinc/31/30/15/569313015.db2.gz MHCJGKYOXVHJDJ-UHFFFAOYSA-N 1 2 449.352 5.765 50 0 IKAALO CCCC12CN3CC(C)(C[N@H+](C1)C3c1c(C)n(Cc3ccccc3)c3ccccc31)C2=O ZINC000019333900 569318617 /nfs/dbraw/zinc/31/86/17/569318617.db2.gz FHZBMVRGJGTKBT-UHFFFAOYSA-N 1 2 427.592 5.003 50 0 IKAALO CCCC12CN3CC(C)(C[N@@H+](C1)C3c1c(C)n(Cc3ccccc3)c3ccccc31)C2=O ZINC000019333900 569318618 /nfs/dbraw/zinc/31/86/18/569318618.db2.gz FHZBMVRGJGTKBT-UHFFFAOYSA-N 1 2 427.592 5.003 50 0 IKAALO Cc1cnc([C@@H](NC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)C2CC2)s1 ZINC000078877340 569319905 /nfs/dbraw/zinc/31/99/05/569319905.db2.gz LQWMPDHPMMJYKF-NRFANRHFSA-N 1 2 434.590 5.273 50 0 IKAALO O=C(Nc1ccc(Cl)cc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019634980 569324426 /nfs/dbraw/zinc/32/44/26/569324426.db2.gz QCLLUVRWQVHVFE-UHFFFAOYSA-N 1 2 441.909 5.557 50 0 IKAALO O=C(Nc1ccc(OC(F)F)c2ncccc12)N[C@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000079110609 569326032 /nfs/dbraw/zinc/32/60/32/569326032.db2.gz HWDARVXSCHCIEF-CTNGQTDRSA-N 1 2 449.461 5.083 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccs2)[NH+]2CCN(C)CC2)c1C ZINC000019880300 569331618 /nfs/dbraw/zinc/33/16/18/569331618.db2.gz NTZSYEBPJSABIX-OAQYLSRUSA-N 1 2 425.623 5.016 50 0 IKAALO COc1c2c(cc3c1[C@H](CC(=O)CC1CCCCCCCCCCC1)[N@H+](C)CC3)OCO2 ZINC000020111726 569334511 /nfs/dbraw/zinc/33/45/11/569334511.db2.gz RUWMEGLSJPCIBS-QHCPKHFHSA-N 1 2 443.628 6.223 50 0 biogenic IKAALO COc1c2c(cc3c1[C@H](CC(=O)CC1CCCCCCCCCCC1)[N@@H+](C)CC3)OCO2 ZINC000020111726 569334513 /nfs/dbraw/zinc/33/45/13/569334513.db2.gz RUWMEGLSJPCIBS-QHCPKHFHSA-N 1 2 443.628 6.223 50 0 biogenic IKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(/C=C/c4ccccc4)cc1)[N@H+](C)CC3)OCO2 ZINC000020412089 569364213 /nfs/dbraw/zinc/36/42/13/569364213.db2.gz VLOBZNQQGKVOCU-YVSHKSEASA-N 1 2 441.527 5.396 50 0 biogenic IKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(/C=C/c4ccccc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000020412089 569364214 /nfs/dbraw/zinc/36/42/14/569364214.db2.gz VLOBZNQQGKVOCU-YVSHKSEASA-N 1 2 441.527 5.396 50 0 biogenic IKAALO O=C([C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)N1CCc2c([nH+]cn2CCc2ccccc2)C1 ZINC000095456444 569368832 /nfs/dbraw/zinc/36/88/32/569368832.db2.gz ZRWDCSHWTXKWAQ-SFTDATJTSA-N 1 2 440.374 5.121 50 0 IKAALO O=C([C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1)N1CCc2c([nH+]cn2CCc2ccccc2)C1 ZINC000095456441 569368834 /nfs/dbraw/zinc/36/88/34/569368834.db2.gz ZRWDCSHWTXKWAQ-NHCUHLMSSA-N 1 2 440.374 5.121 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@H+](Cc2nc(-c3ccc(F)cc3)no2)Cc2ccccc2)c1 ZINC000095947049 569376295 /nfs/dbraw/zinc/37/62/95/569376295.db2.gz PLBPRIDBWDXTFS-GOSISDBHSA-N 1 2 444.510 5.598 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@@H+](Cc2nc(-c3ccc(F)cc3)no2)Cc2ccccc2)c1 ZINC000095947049 569376296 /nfs/dbraw/zinc/37/62/96/569376296.db2.gz PLBPRIDBWDXTFS-GOSISDBHSA-N 1 2 444.510 5.598 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@H+](Cc2nc(-c3ccc(F)cc3)no2)Cc2ccccc2)c1 ZINC000095947048 569376326 /nfs/dbraw/zinc/37/63/26/569376326.db2.gz PLBPRIDBWDXTFS-SFHVURJKSA-N 1 2 444.510 5.598 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@@H+](Cc2nc(-c3ccc(F)cc3)no2)Cc2ccccc2)c1 ZINC000095947048 569376327 /nfs/dbraw/zinc/37/63/27/569376327.db2.gz PLBPRIDBWDXTFS-SFHVURJKSA-N 1 2 444.510 5.598 50 0 IKAALO Cc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2cc(C)ccc2F)CC3)cc1 ZINC000096281829 569390154 /nfs/dbraw/zinc/39/01/54/569390154.db2.gz ZIRLCPDLCMJATA-UHFFFAOYSA-N 1 2 446.570 5.573 50 0 IKAALO Cc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2cc(C)ccc2F)CC3)cc1 ZINC000096281829 569390156 /nfs/dbraw/zinc/39/01/56/569390156.db2.gz ZIRLCPDLCMJATA-UHFFFAOYSA-N 1 2 446.570 5.573 50 0 IKAALO CC[C@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316961 569393015 /nfs/dbraw/zinc/39/30/15/569393015.db2.gz SMBNOCLOWJIBLB-FQEVSTJZSA-N 1 2 436.644 5.201 50 0 IKAALO O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000096319690 569393965 /nfs/dbraw/zinc/39/39/65/569393965.db2.gz OCXZEMXXOPLYTB-SANMLTNESA-N 1 2 432.995 6.142 50 0 IKAALO S=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096769291 569402309 /nfs/dbraw/zinc/40/23/09/569402309.db2.gz VFBFKHHUJMKMGA-YFHOEESVSA-N 1 2 429.589 5.507 50 0 IKAALO Cc1nc(COc2ccccc2/C=C\C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cs1 ZINC000096936720 569402685 /nfs/dbraw/zinc/40/26/85/569402685.db2.gz KSNKFYJYNQLBAN-ZVBPTUHVSA-N 1 2 444.560 5.107 50 0 IKAALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c1 ZINC000002546547 569408935 /nfs/dbraw/zinc/40/89/35/569408935.db2.gz USFTWXPSWQDLAU-XMMPIXPASA-N 1 2 443.572 6.222 50 0 IKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3cccnc3)n(-c3ccc(C)cc3C)c2=S)cc1 ZINC000002653983 569415223 /nfs/dbraw/zinc/41/52/23/569415223.db2.gz OQSHUWNWENXSRZ-UHFFFAOYSA-N 1 2 445.592 5.180 50 0 IKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3cccnc3)n(-c3ccc(C)cc3C)c2=S)cc1 ZINC000002653983 569415224 /nfs/dbraw/zinc/41/52/24/569415224.db2.gz OQSHUWNWENXSRZ-UHFFFAOYSA-N 1 2 445.592 5.180 50 0 IKAALO CCOc1cc([C@@H]2C[C@H](c3cccc(C)c3)Nc3[nH+]c4ccccc4n32)ccc1OC(F)F ZINC000002918552 569425288 /nfs/dbraw/zinc/42/52/88/569425288.db2.gz SQIIRUMTZLYHBF-IRLDBZIGSA-N 1 2 449.501 6.491 50 0 IKAALO CC(C)(C)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000056945928 569428172 /nfs/dbraw/zinc/42/81/72/569428172.db2.gz IBHNRMGFNJCYDI-XMMPIXPASA-N 1 2 449.570 5.010 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+](C)C(c2ccccc2)c2ccccc2)cs1)c1ccccc1F ZINC000057296876 569430595 /nfs/dbraw/zinc/43/05/95/569430595.db2.gz HMFSWXWWULVAGU-UHFFFAOYSA-N 1 2 445.563 6.188 50 0 IKAALO CC(=O)N(c1nc(C[N@H+](C)C(c2ccccc2)c2ccccc2)cs1)c1ccccc1F ZINC000057296876 569430597 /nfs/dbraw/zinc/43/05/97/569430597.db2.gz HMFSWXWWULVAGU-UHFFFAOYSA-N 1 2 445.563 6.188 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[NH2+][C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 ZINC000057323121 569431154 /nfs/dbraw/zinc/43/11/54/569431154.db2.gz LSEXZDZHXHMVDI-HHHXNRCGSA-N 1 2 438.575 5.576 50 0 IKAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[N@H+](C)Cc2cnn(Cc3ccccc3)c2)c1 ZINC000057352283 569431288 /nfs/dbraw/zinc/43/12/88/569431288.db2.gz ZOKGNVRATLCYQN-HHHXNRCGSA-N 1 2 438.575 5.360 50 0 IKAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[N@@H+](C)Cc2cnn(Cc3ccccc3)c2)c1 ZINC000057352283 569431289 /nfs/dbraw/zinc/43/12/89/569431289.db2.gz ZOKGNVRATLCYQN-HHHXNRCGSA-N 1 2 438.575 5.360 50 0 IKAALO C[C@H]1C[C@H]1c1ccc(C[N@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151214 569440929 /nfs/dbraw/zinc/44/09/29/569440929.db2.gz DVONWJGJLIGIAR-BLLLJJGKSA-N 1 2 426.866 5.678 50 0 IKAALO C[C@H]1C[C@H]1c1ccc(C[N@@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151214 569440930 /nfs/dbraw/zinc/44/09/30/569440930.db2.gz DVONWJGJLIGIAR-BLLLJJGKSA-N 1 2 426.866 5.678 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1sc2ccccc2c1Cl ZINC000003228013 569442185 /nfs/dbraw/zinc/44/21/85/569442185.db2.gz HFVZICLWPBFTIO-UHFFFAOYSA-N 1 2 439.993 5.822 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1sc2ccccc2c1Cl ZINC000003228013 569442186 /nfs/dbraw/zinc/44/21/86/569442186.db2.gz HFVZICLWPBFTIO-UHFFFAOYSA-N 1 2 439.993 5.822 50 0 IKAALO C[C@H]1CCCC[C@@H]1n1c(-c2ccc(C(C)(C)C)cc2)nn(C[NH+]2CCCCC2)c1=S ZINC000003259376 569443167 /nfs/dbraw/zinc/44/31/67/569443167.db2.gz COXAQTAYYXUWOZ-UGKGYDQZSA-N 1 2 426.674 6.573 50 0 IKAALO c1cc2c(cc1Sc1nc(C[NH+]3CCCCC3)nc3sc4c(c31)CCC4)OCCO2 ZINC000003300556 569445047 /nfs/dbraw/zinc/44/50/47/569445047.db2.gz JHFZTUPSBSACHB-UHFFFAOYSA-N 1 2 439.606 5.088 50 0 IKAALO COc1ccc(-n2c(SCc3ccc(Cl)cc3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000003318538 569445871 /nfs/dbraw/zinc/44/58/71/569445871.db2.gz WRIMJNDLTKBZJR-KRWDZBQOSA-N 1 2 443.016 5.769 50 0 IKAALO Cc1cc(C)c(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1C ZINC000003376047 569448616 /nfs/dbraw/zinc/44/86/16/569448616.db2.gz CONGWHGUGRCFQN-KRWDZBQOSA-N 1 2 443.016 5.444 50 0 IKAALO C[C@@H]1CCC[N@H+](Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)C1 ZINC000003377801 569448677 /nfs/dbraw/zinc/44/86/77/569448677.db2.gz AHKLMLSYKNJUSD-MRXNPFEDSA-N 1 2 438.000 5.894 50 0 IKAALO C[C@@H]1CCC[N@@H+](Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)C1 ZINC000003377801 569448678 /nfs/dbraw/zinc/44/86/78/569448678.db2.gz AHKLMLSYKNJUSD-MRXNPFEDSA-N 1 2 438.000 5.894 50 0 IKAALO CC(C)c1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000003614200 569454967 /nfs/dbraw/zinc/45/49/67/569454967.db2.gz JAYGVFSPUJVBID-SSEXGKCCSA-N 1 2 448.610 7.192 50 0 IKAALO COc1ccccc1-c1[nH+]c2c(OCc3ccccc3)cccn2c1NCc1ccccc1 ZINC000004156775 569460549 /nfs/dbraw/zinc/46/05/49/569460549.db2.gz BQTYMPNLECTMEY-UHFFFAOYSA-N 1 2 435.527 6.201 50 0 IKAALO Cc1cc([C@@H](c2ccc(Cl)cc2Cl)[NH+]2CCCCC2)c(NC(=O)c2ccco2)s1 ZINC000038545909 569463304 /nfs/dbraw/zinc/46/33/04/569463304.db2.gz UBJIIVOGQMORNK-HXUWFJFHSA-N 1 2 449.403 6.784 50 0 IKAALO Cc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCN(C)CC2)cc1 ZINC000038546509 569463548 /nfs/dbraw/zinc/46/35/48/569463548.db2.gz OSZAVWRHJSSPKN-DEOSSOPVSA-N 1 2 449.620 5.117 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(F)cc2)c(NC(=O)c2ccccc2)s1 ZINC000038547048 569463794 /nfs/dbraw/zinc/46/37/94/569463794.db2.gz MVHNZNNMFHFCJT-QHCPKHFHSA-N 1 2 431.536 6.298 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547746 569463840 /nfs/dbraw/zinc/46/38/40/569463840.db2.gz NOLNXJZQVVRVAY-OAQYLSRUSA-N 1 2 437.952 6.406 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccccc2Cl)c(NC(=O)c2ccco2)s1 ZINC000038547756 569463846 /nfs/dbraw/zinc/46/38/46/569463846.db2.gz VDJNAEAQLJAEOE-OAQYLSRUSA-N 1 2 437.952 6.406 50 0 IKAALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(CC)sc2NC(=O)c2ccco2)cc1 ZINC000038547852 569463947 /nfs/dbraw/zinc/46/39/47/569463947.db2.gz FJVFGTJSIOBJKT-HSZRJFAPSA-N 1 2 447.560 6.151 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccccc1)CCCC2)c1ccccc1 ZINC000038550680 569464041 /nfs/dbraw/zinc/46/40/41/569464041.db2.gz XKVKJIIQXVNMKS-VWLOTQADSA-N 1 2 439.584 6.476 50 0 IKAALO CCOc1cc(CNc2c(C(=O)N3CCCCC3)c[nH+]c3ccc(F)cc32)ccc1OC ZINC000067288547 569467490 /nfs/dbraw/zinc/46/74/90/569467490.db2.gz SRSUBNYWQFXYCT-UHFFFAOYSA-N 1 2 437.515 5.019 50 0 IKAALO C[N@H+](CCOC(c1ccccc1)c1ccccc1)CC(=O)Nc1ccccc1C(F)(F)F ZINC000008729110 569472465 /nfs/dbraw/zinc/47/24/65/569472465.db2.gz OHWBVPIRNZIYNC-UHFFFAOYSA-N 1 2 442.481 5.382 50 0 IKAALO C[N@@H+](CCOC(c1ccccc1)c1ccccc1)CC(=O)Nc1ccccc1C(F)(F)F ZINC000008729110 569472466 /nfs/dbraw/zinc/47/24/66/569472466.db2.gz OHWBVPIRNZIYNC-UHFFFAOYSA-N 1 2 442.481 5.382 50 0 IKAALO C[C@@H](NC(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000008749848 569473365 /nfs/dbraw/zinc/47/33/65/569473365.db2.gz PHMCJPPPGLNKGP-RDTXWAMCSA-N 1 2 444.398 5.073 50 0 IKAALO C[C@@H](NC(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000008749848 569473366 /nfs/dbraw/zinc/47/33/66/569473366.db2.gz PHMCJPPPGLNKGP-RDTXWAMCSA-N 1 2 444.398 5.073 50 0 IKAALO Cc1ccc(C(=O)C2CC[NH+](Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c(C)c1 ZINC000040086187 569486648 /nfs/dbraw/zinc/48/66/48/569486648.db2.gz TWKHLHVEBADMKA-UHFFFAOYSA-N 1 2 443.469 5.467 50 0 IKAALO Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1F ZINC000040414771 569502242 /nfs/dbraw/zinc/50/22/42/569502242.db2.gz UVAIPICULXPBDN-UHFFFAOYSA-N 1 2 438.493 5.724 50 0 IKAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3cc(-c4ccccn4)nc4ccccc43)n2)C1 ZINC000009112181 569502366 /nfs/dbraw/zinc/50/23/66/569502366.db2.gz LSZAFAWVLOUIQA-QGZVFWFLSA-N 1 2 443.576 5.238 50 0 IKAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3cc(-c4ccccn4)nc4ccccc43)n2)C1 ZINC000009112181 569502367 /nfs/dbraw/zinc/50/23/67/569502367.db2.gz LSZAFAWVLOUIQA-QGZVFWFLSA-N 1 2 443.576 5.238 50 0 IKAALO COc1cc(C[N@H+](C)CC(=O)Nc2ccccc2-c2ccccc2)ccc1OC(F)F ZINC000009124916 569504474 /nfs/dbraw/zinc/50/44/74/569504474.db2.gz 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569572865 /nfs/dbraw/zinc/57/28/65/569572865.db2.gz AXTSIBOQKPWFEK-HSZRJFAPSA-N 1 2 427.573 5.663 50 0 IKAALO O=C(c1ccc(Br)s1)N(CCCn1cc[nH+]c1)c1nc2ccccc2s1 ZINC000010337698 569581402 /nfs/dbraw/zinc/58/14/02/569581402.db2.gz DSQCCQNYORVYKW-UHFFFAOYSA-N 1 2 447.383 5.054 50 0 IKAALO O=C(/C=C/c1cccs1)N(CCCn1cc[nH+]c1)c1nc2c(cccc2Cl)s1 ZINC000010337705 569581406 /nfs/dbraw/zinc/58/14/06/569581406.db2.gz ORSWVUZRVZKVLW-BQYQJAHWSA-N 1 2 428.970 5.344 50 0 IKAALO CCOc1cccc2sc(N(CCCn3cc[nH+]c3)C(=O)/C=C/c3cccs3)nc21 ZINC000010381549 569581589 /nfs/dbraw/zinc/58/15/89/569581589.db2.gz XNTHNQGRWNMEFI-MDZDMXLPSA-N 1 2 438.578 5.090 50 0 IKAALO Cc1cc(Cl)cc2sc(N(CCCn3cc[nH+]c3)C(=O)/C=C/c3cccs3)nc21 ZINC000010381628 569581667 /nfs/dbraw/zinc/58/16/67/569581667.db2.gz MJRJEEVUVWOYHK-AATRIKPKSA-N 1 2 442.997 5.653 50 0 IKAALO CCc1cc(N2CCCC[C@@H]2C)nc(SCc2cccc(C(=O)NCC(C)C)c2)[nH+]1 ZINC000006766280 132278635 /nfs/dbraw/zinc/27/86/35/132278635.db2.gz RTRHNSSJKQEAHY-SFHVURJKSA-N 1 2 426.630 5.096 50 0 IKAALO CCOc1cccc(CC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)c1OCC ZINC000008607418 132287343 /nfs/dbraw/zinc/28/73/43/132287343.db2.gz NWZYMTLAPMSDSR-UHFFFAOYSA-N 1 2 447.579 5.512 50 0 IKAALO Cc1cccc(N2CC[NH+]([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1C ZINC000012991149 132341525 /nfs/dbraw/zinc/34/15/25/132341525.db2.gz PNQUSSFOXYVWMZ-KRWDZBQOSA-N 1 2 430.474 5.255 50 0 IKAALO CC(C)(C)c1ccc(Oc2ncccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000035225634 519044338 /nfs/dbraw/zinc/04/43/38/519044338.db2.gz WRSBPINNJXXVQS-UHFFFAOYSA-N 1 2 429.564 5.129 50 0 IKAALO CC(C)N(Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000035981319 519664123 /nfs/dbraw/zinc/66/41/23/519664123.db2.gz YQPPOMQTXSPOCG-UHFFFAOYSA-N 1 2 435.877 5.654 50 0 IKAALO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000012649542 519869608 /nfs/dbraw/zinc/86/96/08/519869608.db2.gz FFVKZRJEXHQYIT-JOCHJYFZSA-N 1 2 446.938 5.784 50 0 IKAALO CCNC(=O)c1ccc(CSc2nc(N(C)Cc3ccccc3)cc(C(C)C)[nH+]2)cc1 ZINC000036049782 519891174 /nfs/dbraw/zinc/89/11/74/519891174.db2.gz MZXBVOHXALCGOP-UHFFFAOYSA-N 1 2 434.609 5.278 50 0 IKAALO CCC[C@@H](C)C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000022639895 520605979 /nfs/dbraw/zinc/60/59/79/520605979.db2.gz GGXDNPKWZSDNLP-XMSQKQJNSA-N 1 2 429.402 5.119 50 0 IKAALO CC1CCC(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)CC1 ZINC000021162280 520945875 /nfs/dbraw/zinc/94/58/75/520945875.db2.gz OAJJDUFYWRGDOG-UHFFFAOYSA-N 1 2 448.586 5.135 50 0 IKAALO CCC[C@H](C)C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000022636664 520994625 /nfs/dbraw/zinc/99/46/25/520994625.db2.gz SXASOMFRQLLCIY-OFVILXPXSA-N 1 2 443.031 5.487 50 0 IKAALO CCC[C@H](C)C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000022639891 520994669 /nfs/dbraw/zinc/99/46/69/520994669.db2.gz GGXDNPKWZSDNLP-AVRDEDQJSA-N 1 2 429.402 5.119 50 0 IKAALO CCCc1cc(=O)oc2c(C)c3c(cc12)C[N@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610434 521347389 /nfs/dbraw/zinc/34/73/89/521347389.db2.gz RTMQDMIVTBPSHG-UHFFFAOYSA-N 1 2 439.555 6.038 50 0 biogenic IKAALO CCCc1cc(=O)oc2c(C)c3c(cc12)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610434 521347400 /nfs/dbraw/zinc/34/74/00/521347400.db2.gz RTMQDMIVTBPSHG-UHFFFAOYSA-N 1 2 439.555 6.038 50 0 biogenic IKAALO CCCN(C)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCc3ccccn3)cc2)n1 ZINC000036049792 521516020 /nfs/dbraw/zinc/51/60/20/521516020.db2.gz ZIHRNUCBHMDEBN-UHFFFAOYSA-N 1 2 449.624 5.064 50 0 IKAALO CCC[N@H+](CC(=O)c1c2ccccc2[nH]c1-c1ccccc1)Cc1nnc(-c2ccco2)o1 ZINC000012766156 521575603 /nfs/dbraw/zinc/57/56/03/521575603.db2.gz HWPZJIQHZBDZQH-UHFFFAOYSA-N 1 2 440.503 5.573 50 0 IKAALO CCC[N@@H+](CC(=O)c1c2ccccc2[nH]c1-c1ccccc1)Cc1nnc(-c2ccco2)o1 ZINC000012766156 521575614 /nfs/dbraw/zinc/57/56/14/521575614.db2.gz HWPZJIQHZBDZQH-UHFFFAOYSA-N 1 2 440.503 5.573 50 0 IKAALO CCN1CC[NH+]([C@@H](c2cccs2)c2c(C)c(C)sc2NC(=O)c2ccccc2)CC1 ZINC000022917857 521692483 /nfs/dbraw/zinc/69/24/83/521692483.db2.gz JYAOTWZPMGUUJO-QFIPXVFZSA-N 1 2 439.650 5.406 50 0 IKAALO CNC(=O)c1ccc(C[N@H+](Cc2ccco2)Cc2cc3ccc(C)c(C)c3nc2Cl)cc1 ZINC000012761690 521809336 /nfs/dbraw/zinc/80/93/36/521809336.db2.gz OTMPFRGQLONEHU-UHFFFAOYSA-N 1 2 447.966 5.660 50 0 IKAALO CNC(=O)c1ccc(C[N@@H+](Cc2ccco2)Cc2cc3ccc(C)c(C)c3nc2Cl)cc1 ZINC000012761690 521809341 /nfs/dbraw/zinc/80/93/41/521809341.db2.gz OTMPFRGQLONEHU-UHFFFAOYSA-N 1 2 447.966 5.660 50 0 IKAALO COc1cc(-c2[nH+]c3cccc(C)n3c2Nc2ccc(C)c(Br)c2)ccc1O ZINC000035616350 521906782 /nfs/dbraw/zinc/90/67/82/521906782.db2.gz ZURHPAXSHGXQCA-UHFFFAOYSA-N 1 2 438.325 5.838 50 0 IKAALO CC[C@@H](C)Cc1c(C)sc2[nH]c(C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)nc(=O)c12 ZINC000012908958 522032304 /nfs/dbraw/zinc/03/23/04/522032304.db2.gz FONVBWNPBIDONO-WBVHZDCISA-N 1 2 445.654 5.124 50 0 IKAALO CC[C@@H](C)Cc1c(C)sc2[nH]c(C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)nc(=O)c12 ZINC000012908958 522032315 /nfs/dbraw/zinc/03/23/15/522032315.db2.gz FONVBWNPBIDONO-WBVHZDCISA-N 1 2 445.654 5.124 50 0 IKAALO C[NH+](C)[C@@H](c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)c1ccccc1 ZINC000012381209 522034464 /nfs/dbraw/zinc/03/44/64/522034464.db2.gz SMDIIMSRSWPTII-RYHXUKFKSA-N 1 2 444.410 5.932 50 0 IKAALO CN(C)c1cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2[nH+]1 ZINC000022205429 522121500 /nfs/dbraw/zinc/12/15/00/522121500.db2.gz KJJHGGHALYSPOM-UHFFFAOYSA-N 1 2 447.623 6.173 50 0 IKAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)c(OC)cc1Cl ZINC000012871715 522662934 /nfs/dbraw/zinc/66/29/34/522662934.db2.gz UIJWFJADHSYZKH-NRFANRHFSA-N 1 2 448.997 5.066 50 0 IKAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)c(OC)cc1Cl ZINC000012871715 522662942 /nfs/dbraw/zinc/66/29/42/522662942.db2.gz UIJWFJADHSYZKH-NRFANRHFSA-N 1 2 448.997 5.066 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1Cl ZINC000012758970 522802165 /nfs/dbraw/zinc/80/21/65/522802165.db2.gz IYOCRXKIZOGQGB-QHCPKHFHSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1Cl ZINC000012758970 522802177 /nfs/dbraw/zinc/80/21/77/522802177.db2.gz IYOCRXKIZOGQGB-QHCPKHFHSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C)c(F)c3)cc1)=[NH+]CC2 ZINC000035623005 523023454 /nfs/dbraw/zinc/02/34/54/523023454.db2.gz QDCIBIDNQMJPNV-UHFFFAOYSA-N 1 2 447.510 5.383 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000022023186 523041802 /nfs/dbraw/zinc/04/18/02/523041802.db2.gz AQVFEFCWMHJEPV-XMMPIXPASA-N 1 2 429.894 5.783 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000022023186 523041813 /nfs/dbraw/zinc/04/18/13/523041813.db2.gz AQVFEFCWMHJEPV-XMMPIXPASA-N 1 2 429.894 5.783 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000021664266 523184088 /nfs/dbraw/zinc/18/40/88/523184088.db2.gz DIQDBSMTXPODBI-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCCC[C@H]3c3nc4ccccc4[nH]3)c(C)o2)c(OC)c1C ZINC000012316614 523201653 /nfs/dbraw/zinc/20/16/53/523201653.db2.gz UMJVYNARXBJAMY-QFIPXVFZSA-N 1 2 446.551 5.579 50 0 IKAALO COc1ccc(-c2nc(C[N@H+]3CCCC[C@H]3c3nc4ccccc4[nH]3)c(C)o2)c(OC)c1C ZINC000012316614 523201663 /nfs/dbraw/zinc/20/16/63/523201663.db2.gz UMJVYNARXBJAMY-QFIPXVFZSA-N 1 2 446.551 5.579 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+]2CCC[C@H]2c2nonc2C)cc1F ZINC000020534701 523245103 /nfs/dbraw/zinc/24/51/03/523245103.db2.gz VHMUNXQGAXKXJM-QFIPXVFZSA-N 1 2 447.514 5.024 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+]2CCC[C@H]2c2nonc2C)cc1F ZINC000020534701 523245107 /nfs/dbraw/zinc/24/51/07/523245107.db2.gz VHMUNXQGAXKXJM-QFIPXVFZSA-N 1 2 447.514 5.024 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000021664264 523285690 /nfs/dbraw/zinc/28/56/90/523285690.db2.gz VQDKUVMKBJVZJM-UHFFFAOYSA-N 1 2 439.968 5.296 50 0 IKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1ccc(C)cc1Cl)[C@@H]2c1ccccc1 ZINC000021045796 523718573 /nfs/dbraw/zinc/71/85/73/523718573.db2.gz PTVZLDOVJKWKDR-XMMPIXPASA-N 1 2 439.024 6.167 50 0 IKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1ccc(C)cc1Cl)[C@@H]2c1ccccc1 ZINC000021045796 523718579 /nfs/dbraw/zinc/71/85/79/523718579.db2.gz PTVZLDOVJKWKDR-XMMPIXPASA-N 1 2 439.024 6.167 50 0 IKAALO CCc1cc(=O)oc2cc(Oc3nc(C[NH+]4CCCC4)nc4sc(C)c(C)c43)ccc12 ZINC000012819209 523745178 /nfs/dbraw/zinc/74/51/78/523745178.db2.gz OPSVZSIJCZDNCD-UHFFFAOYSA-N 1 2 435.549 5.365 50 0 IKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCC3CC3)cc2)[nH+]1 ZINC000036028437 523788655 /nfs/dbraw/zinc/78/86/55/523788655.db2.gz VGYVAZZODGEVBA-UHFFFAOYSA-N 1 2 438.641 5.240 50 0 IKAALO CCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)[nH+]1 ZINC000036028455 523793707 /nfs/dbraw/zinc/79/37/07/523793707.db2.gz DQBLFHVQCWYWTB-UHFFFAOYSA-N 1 2 446.620 5.204 50 0 IKAALO CCc1cccc(C)c1Nc1c(-c2cc(OC)c(O)c(OC)c2)[nH+]c2ccc(Cl)cn21 ZINC000035606458 524066112 /nfs/dbraw/zinc/06/61/12/524066112.db2.gz CKABQDPHZYZJIW-UHFFFAOYSA-N 1 2 437.927 5.992 50 0 IKAALO CCc1cccc(C)c1Nc1c(-c2ccc(OC(F)(F)C(F)F)cc2)[nH+]c2ccccn21 ZINC000035606573 524066344 /nfs/dbraw/zinc/06/63/44/524066344.db2.gz XTLMIFOQFIEAGN-UHFFFAOYSA-N 1 2 443.444 6.852 50 0 IKAALO COc1ccc(Cl)cc1NC(=O)Nc1cccc(CCc2[nH+]c3ccccc3n2C)c1 ZINC000013347770 524237594 /nfs/dbraw/zinc/23/75/94/524237594.db2.gz ROZMFQLYJAECHP-UHFFFAOYSA-N 1 2 434.927 5.665 50 0 IKAALO Cc1cc(C)c(Cn2cc[nH+]c2CN(C(=O)c2ccccc2F)C2CCCCC2)c(C)c1 ZINC000035979766 524276195 /nfs/dbraw/zinc/27/61/95/524276195.db2.gz OSJGQWAAZPNMEV-UHFFFAOYSA-N 1 2 433.571 5.971 50 0 IKAALO COc1ccccc1-c1nc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)cs1 ZINC000012782810 524280465 /nfs/dbraw/zinc/28/04/65/524280465.db2.gz RPPGHQZGDLSNND-UHFFFAOYSA-N 1 2 431.546 5.240 50 0 IKAALO Cc1cccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)c1C ZINC000020988690 524560256 /nfs/dbraw/zinc/56/02/56/524560256.db2.gz RPOYCEIOORIWBD-VWLOTQADSA-N 1 2 442.538 5.404 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(F)c2)c(C)c1 ZINC000012447073 525022093 /nfs/dbraw/zinc/02/20/93/525022093.db2.gz NSSPQRJTHDCMBF-DEOSSOPVSA-N 1 2 426.495 5.720 50 0 IKAALO Cc1ccccc1-n1c(=S)n(C[N@@H+]2CCC[C@H]2c2cccs2)nc1-c1cccnc1 ZINC000012551043 525025130 /nfs/dbraw/zinc/02/51/30/525025130.db2.gz OLCWJOJHJJRGRF-FQEVSTJZSA-N 1 2 433.606 5.630 50 0 IKAALO Cc1ccccc1-n1c(=S)n(C[N@H+]2CCC[C@H]2c2cccs2)nc1-c1cccnc1 ZINC000012551043 525025140 /nfs/dbraw/zinc/02/51/40/525025140.db2.gz OLCWJOJHJJRGRF-FQEVSTJZSA-N 1 2 433.606 5.630 50 0 IKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)cc1 ZINC000021160339 525029060 /nfs/dbraw/zinc/02/90/60/525029060.db2.gz HOZFOALIUUAOQC-UHFFFAOYSA-N 1 2 438.575 5.557 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CCCCC2)CC1 ZINC000021160372 525209439 /nfs/dbraw/zinc/20/94/39/525209439.db2.gz FSPOGNDXLQSZLN-UHFFFAOYSA-N 1 2 430.596 5.058 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H]2CCCC[C@H]2C)CC1 ZINC000021160264 525211986 /nfs/dbraw/zinc/21/19/86/525211986.db2.gz CHDQZAXXMMTYCL-ZJSXRUAMSA-N 1 2 444.623 5.304 50 0 IKAALO Cc1ccccc1Nc1c(-c2ccc(OC(F)(F)C(F)F)cc2)[nH+]c2ccc(Cl)cn21 ZINC000035606523 525273666 /nfs/dbraw/zinc/27/36/66/525273666.db2.gz LIJXEBPXCRNNOJ-UHFFFAOYSA-N 1 2 449.835 6.943 50 0 IKAALO Cc1cc(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c2ccccc2[nH+]1 ZINC000012546655 525287693 /nfs/dbraw/zinc/28/76/93/525287693.db2.gz MBFOMNKHDVVKQA-UHFFFAOYSA-N 1 2 446.153 5.413 50 0 IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc12 ZINC000020532858 525307162 /nfs/dbraw/zinc/30/71/62/525307162.db2.gz CDESJGAECFNCKS-UHFFFAOYSA-N 1 2 443.978 7.490 50 0 IKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)CC3CCCCC3)cc12 ZINC000020532833 525308509 /nfs/dbraw/zinc/30/85/09/525308509.db2.gz FNLBHFKFXPEPEY-UHFFFAOYSA-N 1 2 441.497 7.215 50 0 IKAALO Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)[nH+]c(C)n2)cc1 ZINC000021793916 525321954 /nfs/dbraw/zinc/32/19/54/525321954.db2.gz YDHFYDYTVSXUGB-UHFFFAOYSA-N 1 2 443.595 5.097 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)[nH+]c(C)n2)cc1 ZINC000021794938 525323905 /nfs/dbraw/zinc/32/39/05/525323905.db2.gz YGLKBOAXXLABRK-UHFFFAOYSA-N 1 2 445.548 5.381 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)nc(C)[nH+]2)cc1 ZINC000021794938 525323913 /nfs/dbraw/zinc/32/39/13/525323913.db2.gz YGLKBOAXXLABRK-UHFFFAOYSA-N 1 2 445.548 5.381 50 0 IKAALO COc1ccc([C@H]2CCC[N@@H+]2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)cc1 ZINC000012787488 525416163 /nfs/dbraw/zinc/41/61/63/525416163.db2.gz ITUZMLGFRVCXPT-GOSISDBHSA-N 1 2 430.961 5.073 50 0 IKAALO COc1ccc([C@H]2CCC[N@H+]2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)cc1 ZINC000012787488 525416169 /nfs/dbraw/zinc/41/61/69/525416169.db2.gz ITUZMLGFRVCXPT-GOSISDBHSA-N 1 2 430.961 5.073 50 0 IKAALO Cc1ccc(OCCn2c3ccccc3n(Cc3ccc(Br)cc3)c2=[NH2+])cc1 ZINC000021548832 525427126 /nfs/dbraw/zinc/42/71/26/525427126.db2.gz AIACRHWHKWJVKP-UHFFFAOYSA-N 1 2 436.353 5.120 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000015859766 525431086 /nfs/dbraw/zinc/43/10/86/525431086.db2.gz XZFPDVBPLGUEQV-XMMPIXPASA-N 1 2 439.544 5.782 50 0 IKAALO Cc1c(-c2ccccc2)n(-c2ccc(O)cc2)c2[nH+]c(-c3ccccc3)c(-c3ccccc3)n12 ZINC000012372623 525509450 /nfs/dbraw/zinc/50/94/50/525509450.db2.gz YOLKKRUWLARTSC-UHFFFAOYSA-N 1 2 441.534 7.140 50 0 IKAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)Nc4cccc5ccccc54)C3)no2)cc1 ZINC000021724528 525811787 /nfs/dbraw/zinc/81/17/87/525811787.db2.gz NKCFNXDRGXIUNU-NRFANRHFSA-N 1 2 426.520 5.049 50 0 IKAALO Cc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)Nc4cccc5ccccc54)C3)no2)cc1 ZINC000021724528 525811794 /nfs/dbraw/zinc/81/17/94/525811794.db2.gz NKCFNXDRGXIUNU-NRFANRHFSA-N 1 2 426.520 5.049 50 0 IKAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl ZINC000012781989 526006097 /nfs/dbraw/zinc/00/60/97/526006097.db2.gz VSLYOKLCCCSMNH-LBPRGKRZSA-N 1 2 444.347 5.242 50 0 IKAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000012773890 526007105 /nfs/dbraw/zinc/00/71/05/526007105.db2.gz VRWNQBTZKXLNGE-GFCCVEGCSA-N 1 2 444.347 5.242 50 0 IKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1cccc(Cl)c1 ZINC000012557984 526015084 /nfs/dbraw/zinc/01/50/84/526015084.db2.gz AELIIVQRFVIIDR-ZIAGYGMSSA-N 1 2 432.952 5.046 50 0 IKAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000012554259 526015418 /nfs/dbraw/zinc/01/54/18/526015418.db2.gz JNOUMFJSCLPXCS-UONOGXRCSA-N 1 2 432.952 5.046 50 0 IKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000012570675 526184590 /nfs/dbraw/zinc/18/45/90/526184590.db2.gz VVAHOECCEBUWRC-GOSISDBHSA-N 1 2 428.561 5.994 50 0 IKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000012570675 526184594 /nfs/dbraw/zinc/18/45/94/526184594.db2.gz VVAHOECCEBUWRC-GOSISDBHSA-N 1 2 428.561 5.994 50 0 IKAALO C[C@@H](c1nnc(SCc2cc(-c3cccs3)on2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012558380 526186358 /nfs/dbraw/zinc/18/63/58/526186358.db2.gz NAXCFFPVZGSKJI-ZDUSSCGKSA-N 1 2 429.546 5.038 50 0 IKAALO Cc1ccc2[nH+]c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(Nc3ccccc3)n2c1 ZINC000035615724 526239499 /nfs/dbraw/zinc/23/94/99/526239499.db2.gz PINXIZUFELNJLF-UHFFFAOYSA-N 1 2 427.592 7.354 50 0 IKAALO Fc1ccc(C[NH2+][C@H](c2nnc(-c3ccccc3)o2)c2ccc(Br)cc2)cc1 ZINC000021777244 526340539 /nfs/dbraw/zinc/34/05/39/526340539.db2.gz SHKLHVGUTCSTEZ-FQEVSTJZSA-N 1 2 438.300 5.517 50 0 IKAALO S=c1[nH]c(C=Cc2ccccc2)nn1C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000022757130 526386833 /nfs/dbraw/zinc/38/68/33/526386833.db2.gz UXMMDHWGSQVNPK-ZHACJKMWSA-N 1 2 433.606 5.558 50 0 IKAALO S=c1n(C[N@@H+]2CC[C@H](c3ccccc3)C2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000012376178 526387964 /nfs/dbraw/zinc/38/79/64/526387964.db2.gz TZVFCHXVAAKTCJ-NRFANRHFSA-N 1 2 447.007 6.171 50 0 IKAALO S=c1n(C[N@H+]2CC[C@H](c3ccccc3)C2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000012376178 526387969 /nfs/dbraw/zinc/38/79/69/526387969.db2.gz TZVFCHXVAAKTCJ-NRFANRHFSA-N 1 2 447.007 6.171 50 0 IKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1cccc(Cl)c1)C[C@H]1CCCO1 ZINC000035973172 526675525 /nfs/dbraw/zinc/67/55/25/526675525.db2.gz KDDISYPJKRYLTN-OAQYLSRUSA-N 1 2 444.362 5.060 50 0 IKAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)c12 ZINC000012770950 526677657 /nfs/dbraw/zinc/67/76/57/526677657.db2.gz RCEJYUMOKSTNNI-OAHLLOKOSA-N 1 2 447.564 5.139 50 0 IKAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)c12 ZINC000012770950 526677663 /nfs/dbraw/zinc/67/76/63/526677663.db2.gz RCEJYUMOKSTNNI-OAHLLOKOSA-N 1 2 447.564 5.139 50 0 IKAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000012913047 526702776 /nfs/dbraw/zinc/70/27/76/526702776.db2.gz WNQQHNWRMMSTIL-AWEZNQCLSA-N 1 2 432.895 5.040 50 0 IKAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000012913047 526702781 /nfs/dbraw/zinc/70/27/81/526702781.db2.gz WNQQHNWRMMSTIL-AWEZNQCLSA-N 1 2 432.895 5.040 50 0 IKAALO O=C(c1ccccc1F)N(Cc1[nH+]ccn1Cc1cccc(Cl)c1)C1CCCCC1 ZINC000035973214 526803889 /nfs/dbraw/zinc/80/38/89/526803889.db2.gz ODKCZMYCJZHISD-UHFFFAOYSA-N 1 2 425.935 5.699 50 0 IKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(N2CCCCC2)cc1 ZINC000012686927 526814437 /nfs/dbraw/zinc/81/44/37/526814437.db2.gz GBRRELZCMLQOLO-XMMPIXPASA-N 1 2 437.634 5.386 50 0 IKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(N2CCCCC2)cc1 ZINC000012686927 526814444 /nfs/dbraw/zinc/81/44/44/526814444.db2.gz GBRRELZCMLQOLO-XMMPIXPASA-N 1 2 437.634 5.386 50 0 IKAALO O=C(c1cccs1)N(Cc1ccco1)Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1 ZINC000035981312 526835437 /nfs/dbraw/zinc/83/54/37/526835437.db2.gz FLQAHIXINYZBOV-UHFFFAOYSA-N 1 2 445.466 5.447 50 0 IKAALO Cc1nc(COc2ccc(/C=C/C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2)cs1 ZINC000022194841 526906155 /nfs/dbraw/zinc/90/61/55/526906155.db2.gz CXWWTJKIIVKOTG-OPGJMIRHSA-N 1 2 444.560 5.107 50 0 IKAALO Cc1nc(COc2cccc(/C=C/C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)c2)cs1 ZINC000012799386 526908482 /nfs/dbraw/zinc/90/84/82/526908482.db2.gz HZMLYGNMTCBKPQ-QKIXSCASSA-N 1 2 444.560 5.107 50 0 IKAALO Clc1ccc([C@@H](c2nnc(-c3ccccc3)o2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020852445 526961761 /nfs/dbraw/zinc/96/17/61/526961761.db2.gz WJTTXLCYVHQPCQ-QHCPKHFHSA-N 1 2 430.939 5.302 50 0 IKAALO O=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(Br)cc1)[NH2+][C@H]2c1ccc(Br)cc1 ZINC000020841671 527110076 /nfs/dbraw/zinc/11/00/76/527110076.db2.gz QVDGXRZENJEJRK-SEXKYXSUSA-N 1 2 449.186 5.583 50 0 IKAALO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)c1n[nH]c2c1CCc1ccccc1-2 ZINC000021152199 527167835 /nfs/dbraw/zinc/16/78/35/527167835.db2.gz PICDDBFHGDCSRX-UHFFFAOYSA-N 1 2 433.515 5.089 50 0 IKAALO O=C(Nc1ccc(F)cc1)c1nnc(C[N@@H+](Cc2ccc(F)cc2)C2CCCCC2)s1 ZINC000012779097 527205593 /nfs/dbraw/zinc/20/55/93/527205593.db2.gz HLSSFZFWIJZUCG-UHFFFAOYSA-N 1 2 442.535 5.404 50 0 IKAALO O=C(Nc1ccc(F)cc1)c1nnc(C[N@H+](Cc2ccc(F)cc2)C2CCCCC2)s1 ZINC000012779097 527205600 /nfs/dbraw/zinc/20/56/00/527205600.db2.gz HLSSFZFWIJZUCG-UHFFFAOYSA-N 1 2 442.535 5.404 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(OCc2ccc(F)cc2)c1)c1ccc(Cl)cc1 ZINC000022749867 527452572 /nfs/dbraw/zinc/45/25/72/527452572.db2.gz JXCUJAQFOMGOEZ-QHCPKHFHSA-N 1 2 449.913 5.311 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000012560377 527452659 /nfs/dbraw/zinc/45/26/59/527452659.db2.gz NILMCKLMEKTDHK-QHCPKHFHSA-N 1 2 449.913 5.311 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1F ZINC000012507627 527463503 /nfs/dbraw/zinc/46/35/03/527463503.db2.gz NLBVVWDJUOJBDY-PKTZIBPZSA-N 1 2 431.536 5.298 50 0 IKAALO O=C(Nc1nc(C[NH+]2CCCCC2)cs1)c1ccc(SCc2cscn2)cc1 ZINC000012767309 527507805 /nfs/dbraw/zinc/50/78/05/527507805.db2.gz RHPNACJFZMRWCC-UHFFFAOYSA-N 1 2 430.624 5.130 50 0 IKAALO O=C(NC1CCCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162619 527519097 /nfs/dbraw/zinc/51/90/97/527519097.db2.gz CTPYAWNDLKYMAW-UHFFFAOYSA-N 1 2 448.586 5.279 50 0 IKAALO Cc1nn(-c2ccccc2)c(Cl)c1C[N@H+](C)CCOc1ccc(Br)cc1 ZINC000012686816 527547834 /nfs/dbraw/zinc/54/78/34/527547834.db2.gz YJNHMYGWFCPBEA-UHFFFAOYSA-N 1 2 434.765 5.107 50 0 IKAALO Cc1nn(-c2ccccc2)c(Cl)c1C[N@@H+](C)CCOc1ccc(Br)cc1 ZINC000012686816 527547841 /nfs/dbraw/zinc/54/78/41/527547841.db2.gz YJNHMYGWFCPBEA-UHFFFAOYSA-N 1 2 434.765 5.107 50 0 IKAALO CCOC(=O)c1cnc2c(cccc2C(F)(F)F)c1Nc1ccc([NH+]2CCCCC2)cc1 ZINC000001912379 535713189 /nfs/dbraw/zinc/71/31/89/535713189.db2.gz ASZDSIDEFANDJV-UHFFFAOYSA-N 1 2 443.469 6.164 50 0 IKAALO CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000000632218 555515244 /nfs/dbraw/zinc/51/52/44/555515244.db2.gz TYVUEUZZWYGLLQ-FCHUYYIVSA-N 1 2 430.558 5.274 50 0 IKAALO COc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000001069407 555620272 /nfs/dbraw/zinc/62/02/72/555620272.db2.gz VAVTUCGHBGLNHF-VWLOTQADSA-N 1 2 438.531 5.589 50 0 IKAALO Cc1cc2[nH+]cn(C[C@@H](O)COc3ccc4cc(Br)ccc4c3)c2cc1C ZINC000001111348 555631789 /nfs/dbraw/zinc/63/17/89/555631789.db2.gz JUPNWGYYXTZJLF-LJQANCHMSA-N 1 2 425.326 5.009 50 0 IKAALO CCn1c2cc(C)c(C)cc2n2c1[nH+]c(-c1ccccc1)c2[C@@H](O)C(Cl)(Cl)Cl ZINC000001195083 555676699 /nfs/dbraw/zinc/67/66/99/555676699.db2.gz JYEMRNVTRGQUKT-LJQANCHMSA-N 1 2 436.770 5.996 50 0 IKAALO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000001448761 555699613 /nfs/dbraw/zinc/69/96/13/555699613.db2.gz JWLKURGCMIHCEW-JOCHJYFZSA-N 1 2 440.565 5.031 50 0 IKAALO CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccc(C)cc2)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177880 555752672 /nfs/dbraw/zinc/75/26/72/555752672.db2.gz KWADJGLMIMVVAH-MUUNZHRXSA-N 1 2 438.575 5.832 50 0 IKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@@H]2c1ccccc1Cl ZINC000002253761 555762664 /nfs/dbraw/zinc/76/26/64/555762664.db2.gz NGXMDLYUDFURFW-XZOQPEGZSA-N 1 2 430.870 5.283 50 0 IKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Cl)cc1 ZINC000002255209 555762844 /nfs/dbraw/zinc/76/28/44/555762844.db2.gz YJBQGLCXKUHLRD-GOTSBHOMSA-N 1 2 430.870 5.283 50 0 IKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Cl)cc1 ZINC000002255210 555762857 /nfs/dbraw/zinc/76/28/57/555762857.db2.gz YJBQGLCXKUHLRD-PKTZIBPZSA-N 1 2 430.870 5.283 50 0 IKAALO COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002541785 555786353 /nfs/dbraw/zinc/78/63/53/555786353.db2.gz BWAJXCFVOFBIHP-FGZHOGPDSA-N 1 2 448.935 5.214 50 0 IKAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000034755493 555900422 /nfs/dbraw/zinc/90/04/22/555900422.db2.gz BHPIXYMAKGHQOV-UHFFFAOYSA-N 1 2 438.572 5.327 50 0 IKAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000034755493 555900424 /nfs/dbraw/zinc/90/04/24/555900424.db2.gz BHPIXYMAKGHQOV-UHFFFAOYSA-N 1 2 438.572 5.327 50 0 IKAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCCCC3)nc(Oc3cccc(F)c3)c2C1 ZINC000034755733 555901112 /nfs/dbraw/zinc/90/11/12/555901112.db2.gz JBJGGLUXEBFBOK-UHFFFAOYSA-N 1 2 438.572 5.327 50 0 IKAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCCCC3)nc(Oc3cccc(F)c3)c2C1 ZINC000034755733 555901115 /nfs/dbraw/zinc/90/11/15/555901115.db2.gz JBJGGLUXEBFBOK-UHFFFAOYSA-N 1 2 438.572 5.327 50 0 IKAALO CCCCCCC(=O)N1CCCN(c2nc(C)[nH+]c(CC)c2Cc2cccc(F)c2)CC1 ZINC000034847968 555915344 /nfs/dbraw/zinc/91/53/44/555915344.db2.gz HAPOIVQVSDWFHI-UHFFFAOYSA-N 1 2 440.607 5.086 50 0 IKAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000034907158 555920634 /nfs/dbraw/zinc/92/06/34/555920634.db2.gz SYLOLGLSVORNDM-UHFFFAOYSA-N 1 2 431.367 5.323 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccc(Cl)cc1 ZINC000004786605 556011887 /nfs/dbraw/zinc/01/18/87/556011887.db2.gz WGOKMNKWXWSQET-HSZRJFAPSA-N 1 2 444.922 5.626 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)c(C)c1 ZINC000006205298 556080721 /nfs/dbraw/zinc/08/07/21/556080721.db2.gz HRVYCWKAXHOEJW-UHFFFAOYSA-N 1 2 427.552 5.444 50 0 aggregator IKAALO CCOc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 ZINC000002714419 556129565 /nfs/dbraw/zinc/12/95/65/556129565.db2.gz GYPZWKHDWUTJRB-UHFFFAOYSA-N 1 2 440.934 6.883 50 0 IKAALO Fc1cccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)c1 ZINC000002714853 556130163 /nfs/dbraw/zinc/13/01/63/556130163.db2.gz IXPIUDKBSNPPJO-UHFFFAOYSA-N 1 2 448.423 6.989 50 0 IKAALO CCOc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 ZINC000002974932 556152847 /nfs/dbraw/zinc/15/28/47/556152847.db2.gz LOLQRROIBBHHAH-UHFFFAOYSA-N 1 2 440.934 6.883 50 0 IKAALO CN(C)c1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 ZINC000002974682 556152873 /nfs/dbraw/zinc/15/28/73/556152873.db2.gz DZMMUSKPXCTEKT-UHFFFAOYSA-N 1 2 439.950 6.551 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(Cl)cc2)cc1 ZINC000002974688 556152937 /nfs/dbraw/zinc/15/29/37/556152937.db2.gz FOXNJCYYADEJMX-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO COc1ccccc1[C@@H](Nc1cccc[nH+]1)c1c(C)c(C)sc1NC(=O)c1ccco1 ZINC000008385089 556160944 /nfs/dbraw/zinc/16/09/44/556160944.db2.gz QJBGJXQXWFQXPM-JOCHJYFZSA-N 1 2 433.533 5.815 50 0 IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(F)c2)cc1 ZINC000009288279 556272815 /nfs/dbraw/zinc/27/28/15/556272815.db2.gz SFMZJYQOUBPSJW-QHCPKHFHSA-N 1 2 428.467 5.112 50 0 IKAALO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000009288253 556272874 /nfs/dbraw/zinc/27/28/74/556272874.db2.gz KQQSFLIRQBFRIC-QFIPXVFZSA-N 1 2 432.886 5.756 50 0 IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2Cl)cc1 ZINC000009288562 556273168 /nfs/dbraw/zinc/27/31/68/556273168.db2.gz VZZAKFIKPGWBLP-QHCPKHFHSA-N 1 2 444.922 5.626 50 0 IKAALO C[C@H](c1nnc(SCCCOc2ccc(Cl)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032739566 556300029 /nfs/dbraw/zinc/30/00/29/556300029.db2.gz AWYYOAOLAFTSMJ-OAHLLOKOSA-N 1 2 434.968 5.244 50 0 IKAALO COc1cc(CNc2ccc([NH+]3CCCC3)cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000009804857 556308927 /nfs/dbraw/zinc/30/89/27/556308927.db2.gz BVAVXBVBYNIMOR-UHFFFAOYSA-N 1 2 440.946 6.279 50 0 IKAALO CC[N@H+](CCCNc1nc2ccccc2c2nc(-c3ccccc3)nn21)c1cccc(C)c1 ZINC000009831065 556312319 /nfs/dbraw/zinc/31/23/19/556312319.db2.gz RQQDCVTXBGAWDF-UHFFFAOYSA-N 1 2 436.563 5.581 50 0 IKAALO CC[N@@H+](CCCNc1nc2ccccc2c2nc(-c3ccccc3)nn21)c1cccc(C)c1 ZINC000009831065 556312320 /nfs/dbraw/zinc/31/23/20/556312320.db2.gz RQQDCVTXBGAWDF-UHFFFAOYSA-N 1 2 436.563 5.581 50 0 IKAALO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCCC[C@@H]1c1[nH+]ccn1C ZINC000011820053 556361929 /nfs/dbraw/zinc/36/19/29/556361929.db2.gz LHSVEIZNSRIBEW-XMMPIXPASA-N 1 2 428.536 5.903 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@H]([NH2+]C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000014086650 556364685 /nfs/dbraw/zinc/36/46/85/556364685.db2.gz YXGKIDROXZQNQX-MUUNZHRXSA-N 1 2 436.555 6.063 50 0 IKAALO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+][C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000014123653 556372460 /nfs/dbraw/zinc/37/24/60/556372460.db2.gz ZBDIALSRJLAXIC-SANMLTNESA-N 1 2 442.538 5.157 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc(-c4cccc(C)c4)o3)c2c1C ZINC000014142358 556377326 /nfs/dbraw/zinc/37/73/26/556377326.db2.gz KTEBFUVHDJSYHV-UHFFFAOYSA-N 1 2 437.594 5.414 50 0 IKAALO O=C(c1ccc(-c2ccccc2Cl)o1)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000014170353 556381280 /nfs/dbraw/zinc/38/12/80/556381280.db2.gz HGAHIOVHBPEDOI-UHFFFAOYSA-N 1 2 431.923 5.106 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000014238673 556400268 /nfs/dbraw/zinc/40/02/68/556400268.db2.gz IJDONRLDMHUFLR-QHCPKHFHSA-N 1 2 442.346 5.003 50 0 IKAALO C[N@H+](Cc1ccc(Cl)c(Cl)c1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000014238673 556400272 /nfs/dbraw/zinc/40/02/72/556400272.db2.gz IJDONRLDMHUFLR-QHCPKHFHSA-N 1 2 442.346 5.003 50 0 IKAALO CCOc1ccc(-c2nc(C[NH2+][C@@H](c3cccs3)c3ccccc3)cs2)cc1OC ZINC000014244629 556404439 /nfs/dbraw/zinc/40/44/39/556404439.db2.gz MICBIJYBJRBTQU-HSZRJFAPSA-N 1 2 436.602 6.158 50 0 IKAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c(OC)cc1Cl ZINC000012941897 556416731 /nfs/dbraw/zinc/41/67/31/556416731.db2.gz UZHDXEBMHZMJMN-QHCPKHFHSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c(OC)cc1Cl ZINC000012941897 556416735 /nfs/dbraw/zinc/41/67/35/556416735.db2.gz UZHDXEBMHZMJMN-QHCPKHFHSA-N 1 2 442.968 5.005 50 0 IKAALO CC(C)(C)c1ccc(CSc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)cc1 ZINC000012997197 556431663 /nfs/dbraw/zinc/43/16/63/556431663.db2.gz XIGBDKLWELCJKZ-UHFFFAOYSA-N 1 2 434.653 5.902 50 0 IKAALO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2CCC(C(=O)c3ccccc3)CC2)n1 ZINC000014729097 556436436 /nfs/dbraw/zinc/43/64/36/556436436.db2.gz CIMASRZXWSRNTQ-UHFFFAOYSA-N 1 2 436.625 5.249 50 0 IKAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(Oc3ccc(Cl)cc3)c2c1C ZINC000013031547 556442555 /nfs/dbraw/zinc/44/25/55/556442555.db2.gz VLMUOYXAACPQPW-UHFFFAOYSA-N 1 2 445.972 5.608 50 0 IKAALO CCOc1ccc(C[N@H+](C)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 ZINC000013040088 556445801 /nfs/dbraw/zinc/44/58/01/556445801.db2.gz SCMIRVZYSAGZDU-QHCPKHFHSA-N 1 2 443.374 6.204 50 0 IKAALO CCOc1ccc(C[N@@H+](C)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1 ZINC000013040088 556445804 /nfs/dbraw/zinc/44/58/04/556445804.db2.gz SCMIRVZYSAGZDU-QHCPKHFHSA-N 1 2 443.374 6.204 50 0 IKAALO CC[C@H](C)Cc1c(C)sc2nc(C[N@H+](C)Cc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 ZINC000013041613 556447811 /nfs/dbraw/zinc/44/78/11/556447811.db2.gz KKHLQEJBCIZSHM-LBPRGKRZSA-N 1 2 438.424 5.820 50 0 IKAALO CC[C@H](C)Cc1c(C)sc2nc(C[N@@H+](C)Cc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 ZINC000013041613 556447813 /nfs/dbraw/zinc/44/78/13/556447813.db2.gz KKHLQEJBCIZSHM-LBPRGKRZSA-N 1 2 438.424 5.820 50 0 IKAALO Cc1cc(C)c2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)cc(=O)c2c1 ZINC000028288310 556448275 /nfs/dbraw/zinc/44/82/75/556448275.db2.gz BVYCBHTZTUDDOH-OAQYLSRUSA-N 1 2 438.955 5.020 50 0 IKAALO Cc1cc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)cc(=O)c2cc1C ZINC000028288962 556448886 /nfs/dbraw/zinc/44/88/86/556448886.db2.gz DGTUAZADGIWDHV-NRFANRHFSA-N 1 2 438.955 5.020 50 0 IKAALO Cc1cc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCCC3)cc(=O)c2cc1C ZINC000028288995 556448953 /nfs/dbraw/zinc/44/89/53/556448953.db2.gz PPPOHVNUOPIHMY-NRFANRHFSA-N 1 2 438.955 5.020 50 0 IKAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000013058038 556449445 /nfs/dbraw/zinc/44/94/45/556449445.db2.gz MGSMVJBFZFXQNL-KRWDZBQOSA-N 1 2 427.375 5.720 50 0 IKAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000013058038 556449448 /nfs/dbraw/zinc/44/94/48/556449448.db2.gz MGSMVJBFZFXQNL-KRWDZBQOSA-N 1 2 427.375 5.720 50 0 IKAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000013058036 556449538 /nfs/dbraw/zinc/44/95/38/556449538.db2.gz MGSMVJBFZFXQNL-QGZVFWFLSA-N 1 2 427.375 5.720 50 0 IKAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000013058036 556449543 /nfs/dbraw/zinc/44/95/43/556449543.db2.gz MGSMVJBFZFXQNL-QGZVFWFLSA-N 1 2 427.375 5.720 50 0 IKAALO Cc1ccc(-n2c(=S)n(C[N@@H+](C)Cc3ccccc3C)nc2-c2ccc(Cl)cc2)cc1 ZINC000013069218 556452865 /nfs/dbraw/zinc/45/28/65/556452865.db2.gz JKIXHWFAENTWDP-UHFFFAOYSA-N 1 2 449.023 6.430 50 0 IKAALO Cc1ccc(-n2c(=S)n(C[N@H+](C)Cc3ccccc3C)nc2-c2ccc(Cl)cc2)cc1 ZINC000013069218 556452866 /nfs/dbraw/zinc/45/28/66/556452866.db2.gz JKIXHWFAENTWDP-UHFFFAOYSA-N 1 2 449.023 6.430 50 0 IKAALO CC(C)n1c(=S)n(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013071830 556453807 /nfs/dbraw/zinc/45/38/07/556453807.db2.gz RWGDUDCBAGTJRV-BEFAXECRSA-N 1 2 439.456 6.581 50 0 IKAALO CC(C)n1c(=S)n(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013071830 556453810 /nfs/dbraw/zinc/45/38/10/556453810.db2.gz RWGDUDCBAGTJRV-BEFAXECRSA-N 1 2 439.456 6.581 50 0 IKAALO Cc1ccc(N2CC[N@H+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)[C@@H](C)C2)cc1 ZINC000014885762 556455138 /nfs/dbraw/zinc/45/51/38/556455138.db2.gz IDFNGHDVQTTWET-QFIPXVFZSA-N 1 2 438.575 5.269 50 0 IKAALO Cc1ccc(N2CC[N@@H+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)[C@@H](C)C2)cc1 ZINC000014885762 556455140 /nfs/dbraw/zinc/45/51/40/556455140.db2.gz IDFNGHDVQTTWET-QFIPXVFZSA-N 1 2 438.575 5.269 50 0 IKAALO Cc1cccn2cc(COc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)[nH+]c12 ZINC000014898786 556456681 /nfs/dbraw/zinc/45/66/81/556456681.db2.gz FFARUAOILLEKDZ-UHFFFAOYSA-N 1 2 425.410 5.493 50 0 IKAALO Cc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)s1 ZINC000014962645 556464672 /nfs/dbraw/zinc/46/46/72/556464672.db2.gz FRQQFBDRLNPKLF-HXUWFJFHSA-N 1 2 442.654 5.060 50 0 IKAALO Cc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)s1 ZINC000014962645 556464673 /nfs/dbraw/zinc/46/46/73/556464673.db2.gz FRQQFBDRLNPKLF-HXUWFJFHSA-N 1 2 442.654 5.060 50 0 IKAALO Cc1ccc(C[N@H+](CCc2ccccc2)Cc2nc3c4ccccc4oc3c(=O)[nH]2)s1 ZINC000029188224 556469648 /nfs/dbraw/zinc/46/96/48/556469648.db2.gz WJEXZJOYFSNTEG-UHFFFAOYSA-N 1 2 429.545 5.284 50 0 IKAALO Cc1ccc(C[N@@H+](CCc2ccccc2)Cc2nc3c4ccccc4oc3c(=O)[nH]2)s1 ZINC000029188224 556469649 /nfs/dbraw/zinc/46/96/49/556469649.db2.gz WJEXZJOYFSNTEG-UHFFFAOYSA-N 1 2 429.545 5.284 50 0 IKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(N2CCCCCC2)cc1 ZINC000013120767 556472885 /nfs/dbraw/zinc/47/28/85/556472885.db2.gz REVBRUFGJLLGBA-QFIPXVFZSA-N 1 2 434.609 5.452 50 0 IKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(N2CCCCCC2)cc1 ZINC000013120767 556472887 /nfs/dbraw/zinc/47/28/87/556472887.db2.gz REVBRUFGJLLGBA-QFIPXVFZSA-N 1 2 434.609 5.452 50 0 IKAALO O=c1oc2cc(Br)ccc2n1C[N@@H+]1CCCC[C@H]1c1nc2ccccc2s1 ZINC000029500684 556476877 /nfs/dbraw/zinc/47/68/77/556476877.db2.gz NCXRWTNWMJJOFC-INIZCTEOSA-N 1 2 444.354 5.151 50 0 IKAALO O=c1oc2cc(Br)ccc2n1C[N@H+]1CCCC[C@H]1c1nc2ccccc2s1 ZINC000029500684 556476881 /nfs/dbraw/zinc/47/68/81/556476881.db2.gz NCXRWTNWMJJOFC-INIZCTEOSA-N 1 2 444.354 5.151 50 0 IKAALO O=c1oc2cc(Br)ccc2n1C[N@@H+]1CCCC[C@@H]1c1nc2ccccc2s1 ZINC000029500682 556476977 /nfs/dbraw/zinc/47/69/77/556476977.db2.gz NCXRWTNWMJJOFC-MRXNPFEDSA-N 1 2 444.354 5.151 50 0 IKAALO O=c1oc2cc(Br)ccc2n1C[N@H+]1CCCC[C@@H]1c1nc2ccccc2s1 ZINC000029500682 556476980 /nfs/dbraw/zinc/47/69/80/556476980.db2.gz NCXRWTNWMJJOFC-MRXNPFEDSA-N 1 2 444.354 5.151 50 0 IKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)N(Cc1ccccc1)Cc1ccccc1 ZINC000013130468 556479847 /nfs/dbraw/zinc/47/98/47/556479847.db2.gz OKFOELQQEHPPBG-DEOSSOPVSA-N 1 2 441.600 5.662 50 0 IKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)N(Cc1ccccc1)Cc1ccccc1 ZINC000013130468 556479850 /nfs/dbraw/zinc/47/98/50/556479850.db2.gz OKFOELQQEHPPBG-DEOSSOPVSA-N 1 2 441.600 5.662 50 0 IKAALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1coc(-c2ccc(C)cc2C)n1 ZINC000029973354 556487663 /nfs/dbraw/zinc/48/76/63/556487663.db2.gz PDCCNOOSAOBSKG-UHFFFAOYSA-N 1 2 431.458 5.226 50 0 IKAALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1coc(-c2ccc(C)cc2C)n1 ZINC000029973354 556487664 /nfs/dbraw/zinc/48/76/64/556487664.db2.gz PDCCNOOSAOBSKG-UHFFFAOYSA-N 1 2 431.458 5.226 50 0 IKAALO c1ccc(C[N@@H+]2CCO[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C2)cc1 ZINC000013147636 556488720 /nfs/dbraw/zinc/48/87/20/556488720.db2.gz KVZVOUHFCUUYSL-XMMPIXPASA-N 1 2 441.600 5.737 50 0 IKAALO c1ccc(C[N@H+]2CCO[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C2)cc1 ZINC000013147636 556488723 /nfs/dbraw/zinc/48/87/23/556488723.db2.gz KVZVOUHFCUUYSL-XMMPIXPASA-N 1 2 441.600 5.737 50 0 IKAALO COc1cc(C[N@H+](CC(=O)Nc2cccc(Cl)c2Cl)C2CC2)ccc1OC(F)F ZINC000015036259 556489539 /nfs/dbraw/zinc/48/95/39/556489539.db2.gz DTVBFXZSEMPZLN-UHFFFAOYSA-N 1 2 445.293 5.207 50 0 IKAALO COc1cc(C[N@@H+](CC(=O)Nc2cccc(Cl)c2Cl)C2CC2)ccc1OC(F)F ZINC000015036259 556489540 /nfs/dbraw/zinc/48/95/40/556489540.db2.gz DTVBFXZSEMPZLN-UHFFFAOYSA-N 1 2 445.293 5.207 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000013163925 556495086 /nfs/dbraw/zinc/49/50/86/556495086.db2.gz HZMKDPZQOBVFMG-SANMLTNESA-N 1 2 442.588 5.137 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000013163925 556495090 /nfs/dbraw/zinc/49/50/90/556495090.db2.gz HZMKDPZQOBVFMG-SANMLTNESA-N 1 2 442.588 5.137 50 0 IKAALO O[C@H](c1cccs1)C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000015075156 556498835 /nfs/dbraw/zinc/49/88/35/556498835.db2.gz AFGTVLYILURSCZ-VWLOTQADSA-N 1 2 445.588 5.257 50 0 IKAALO CC(C)n1cnnc1C[NH2+]Cc1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000072294579 556512425 /nfs/dbraw/zinc/51/24/25/556512425.db2.gz NVXNGZFDEYRXLK-UHFFFAOYSA-N 1 2 442.563 5.307 50 0 IKAALO O=C(Cc1ccc(Cl)cc1Cl)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000015317951 556519167 /nfs/dbraw/zinc/51/91/67/556519167.db2.gz JVOICHMSFOUPSH-UHFFFAOYSA-N 1 2 432.376 5.189 50 0 IKAALO O=C(Cc1ccc(Cl)cc1Cl)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000015317951 556519170 /nfs/dbraw/zinc/51/91/70/556519170.db2.gz JVOICHMSFOUPSH-UHFFFAOYSA-N 1 2 432.376 5.189 50 0 IKAALO COc1ccc2c(c1)[C@H](N(Cc1[nH+]ccn1Cc1ccccc1)Cc1ccccc1)CCO2 ZINC000072296468 556521899 /nfs/dbraw/zinc/52/18/99/556521899.db2.gz UZAIVJQTQBLRBO-AREMUKBSSA-N 1 2 439.559 5.466 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(C)cc(C)c3)cc1)=[NH+]CC2 ZINC000033678651 556566762 /nfs/dbraw/zinc/56/67/62/556566762.db2.gz WBDAKLBEWMLAKO-UHFFFAOYSA-N 1 2 443.547 5.553 50 0 IKAALO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCCC3)c2C(=O)Nc2ccccc2)C1 ZINC000015946059 556567017 /nfs/dbraw/zinc/56/70/17/556567017.db2.gz QZCLYQFWZFPSHH-KRWDZBQOSA-N 1 2 439.625 5.186 50 0 IKAALO Cn1c(CCc2ccc(NC(=O)c3cc(-c4cccs4)[nH]n3)cc2)[nH+]c2ccccc21 ZINC000032960882 556571048 /nfs/dbraw/zinc/57/10/48/556571048.db2.gz LKJPPDRATFALDQ-UHFFFAOYSA-N 1 2 427.533 5.062 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)[nH+]c2ccccc21 ZINC000032960771 556571104 /nfs/dbraw/zinc/57/11/04/556571104.db2.gz GRDKNUANIVYKQM-UHFFFAOYSA-N 1 2 433.939 5.512 50 0 IKAALO CCOc1ccc(CC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc1OCC ZINC000032960706 556571515 /nfs/dbraw/zinc/57/15/15/556571515.db2.gz YVTNGXBZJHWYAV-UHFFFAOYSA-N 1 2 443.547 5.327 50 0 IKAALO Cc1ccc2[nH]c(CCc3ccc(NC(=O)c4cc(-c5cccs5)[nH]n4)cc3)[nH+]c2c1 ZINC000032960986 556571784 /nfs/dbraw/zinc/57/17/84/556571784.db2.gz BITSQYBEWAPCAC-UHFFFAOYSA-N 1 2 427.533 5.360 50 0 IKAALO CCOc1cc(C[N@H+](Cc2nc(-c3ccc(F)cc3)no2)C2CC2)ccc1OC(F)F ZINC000016419335 556605988 /nfs/dbraw/zinc/60/59/88/556605988.db2.gz OADFWBGTRYFPLD-UHFFFAOYSA-N 1 2 433.430 5.040 50 0 IKAALO CCOc1cc(C[N@@H+](Cc2nc(-c3ccc(F)cc3)no2)C2CC2)ccc1OC(F)F ZINC000016419335 556605991 /nfs/dbraw/zinc/60/59/91/556605991.db2.gz OADFWBGTRYFPLD-UHFFFAOYSA-N 1 2 433.430 5.040 50 0 IKAALO CC1CC[NH+](Cn2nc(-c3cccc(Br)c3)n(-c3ccccc3)c2=S)CC1 ZINC000016609305 556617379 /nfs/dbraw/zinc/61/73/79/556617379.db2.gz CXCDKNKUNOSDIU-UHFFFAOYSA-N 1 2 443.414 5.522 50 0 IKAALO COc1ccccc1-c1[nH+]c2ccc(Br)cn2c1NC(C)(C)CC(C)(C)C ZINC000033651115 556619471 /nfs/dbraw/zinc/61/94/71/556619471.db2.gz AFZOKRVZGDQQLA-UHFFFAOYSA-N 1 2 430.390 6.399 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000016672236 556622085 /nfs/dbraw/zinc/62/20/85/556622085.db2.gz KPGUJBVJBJEBOP-XMMPIXPASA-N 1 2 429.894 5.783 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000016672236 556622088 /nfs/dbraw/zinc/62/20/88/556622088.db2.gz KPGUJBVJBJEBOP-XMMPIXPASA-N 1 2 429.894 5.783 50 0 IKAALO Cc1ccc(N(C(=O)c2ccccc2F)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000037560820 556643264 /nfs/dbraw/zinc/64/32/64/556643264.db2.gz VXDGSCXDERUMAY-UHFFFAOYSA-N 1 2 438.493 5.724 50 0 IKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c(NC(=O)c2ccccc2)s1 ZINC000043220757 556661410 /nfs/dbraw/zinc/66/14/10/556661410.db2.gz NVZMVCALQXHURJ-JOCHJYFZSA-N 1 2 433.964 6.559 50 0 IKAALO CCCn1c(CCc2ccccc2NC(=O)Cc2c(F)cccc2Cl)[nH+]c2ccccc21 ZINC000033019764 556684918 /nfs/dbraw/zinc/68/49/18/556684918.db2.gz SYVXLKJRSBPJMV-UHFFFAOYSA-N 1 2 449.957 6.205 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc3c(c2)[nH+]c(CCc2ccccc2)n3C)cc1OCC ZINC000033020557 556685317 /nfs/dbraw/zinc/68/53/17/556685317.db2.gz YQAXXLLECPKCCW-UHFFFAOYSA-N 1 2 443.547 5.408 50 0 IKAALO Cc1[nH+]c2ccccc2n1CCC(=O)Nc1ccc2c(c1)nc(CCc1ccccc1)n2C ZINC000033020606 556685660 /nfs/dbraw/zinc/68/56/60/556685660.db2.gz JTTVHNOZFDXZNI-UHFFFAOYSA-N 1 2 437.547 5.045 50 0 IKAALO Cc1cc(C)cc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)c1 ZINC000001922419 556685863 /nfs/dbraw/zinc/68/58/63/556685863.db2.gz WJEZRRVWHPSCES-XMOCTALESA-N 1 2 431.333 7.290 50 0 IKAALO Brc1ccc(C[C@H](Cc2[nH]c3ccccc3[nH+]2)c2nc3ccccc3[nH]2)cc1 ZINC000000865563 556723977 /nfs/dbraw/zinc/72/39/77/556723977.db2.gz RGZMWEGSLHICGY-MRXNPFEDSA-N 1 2 431.337 5.771 50 0 IKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccccc1C(F)(F)F)N1CCCCC1 ZINC000072328476 556725847 /nfs/dbraw/zinc/72/58/47/556725847.db2.gz UVIMYNYJEWRKSI-UHFFFAOYSA-N 1 2 447.888 6.145 50 0 IKAALO S=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000054254167 556729466 /nfs/dbraw/zinc/72/94/66/556729466.db2.gz VFBFKHHUJMKMGA-JXMROGBWSA-N 1 2 429.589 5.507 50 0 IKAALO O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033924094 556732268 /nfs/dbraw/zinc/73/22/68/556732268.db2.gz VHQXEEFTKPQEFF-ZHKVRBCESA-N 1 2 428.601 5.378 50 0 IKAALO COc1ccc(-c2nc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)c(C)o2)c(C)c1C ZINC000055099390 556734601 /nfs/dbraw/zinc/73/46/01/556734601.db2.gz QYAGPBKZSFRFLQ-UHFFFAOYSA-N 1 2 425.960 5.251 50 0 IKAALO CCOc1ccccc1-c1nc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)o1 ZINC000055211418 556738071 /nfs/dbraw/zinc/73/80/71/556738071.db2.gz KOHRDXSVSQWHAY-UHFFFAOYSA-N 1 2 445.485 5.390 50 0 IKAALO CC(C)(C)c1ccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000019364228 556745721 /nfs/dbraw/zinc/74/57/21/556745721.db2.gz MOYGZHXDRJNJEP-HHHXNRCGSA-N 1 2 433.039 6.545 50 0 world IKAALO CCn1ncc2c1nc(-c1ccccc1)cc2C(=O)Nc1cccc(-c2[nH]c(C)c(C)[nH+]2)c1 ZINC000058158849 556763505 /nfs/dbraw/zinc/76/35/05/556763505.db2.gz HFHOEANFKXGDJN-UHFFFAOYSA-N 1 2 436.519 5.377 50 0 IKAALO Fc1cccc(Cl)c1C[NH+]1CCN(c2ncnc3scc(-c4cccs4)c32)CC1 ZINC000063587560 556821119 /nfs/dbraw/zinc/82/11/19/556821119.db2.gz KTGQLRHIQBYNRN-UHFFFAOYSA-N 1 2 444.988 5.535 50 0 IKAALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)c1OC ZINC000064790084 556826642 /nfs/dbraw/zinc/82/66/42/556826642.db2.gz GKFQXTKAJYBXNU-OAQYLSRUSA-N 1 2 449.532 5.516 50 0 IKAALO O=C(NC1CCCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002206 556830527 /nfs/dbraw/zinc/83/05/27/556830527.db2.gz JKVCJZIXPMEWDC-UHFFFAOYSA-N 1 2 446.570 5.153 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](C[C@@H](O)c2ccc(Br)cc2)[C@@H]3CCC1 ZINC000019595347 556830774 /nfs/dbraw/zinc/83/07/74/556830774.db2.gz ZMUNWOYASSHYBX-FGZHOGPDSA-N 1 2 425.370 5.139 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](C[C@@H](O)c2ccc(Br)cc2)[C@@H]3CCC1 ZINC000019595347 556830772 /nfs/dbraw/zinc/83/07/72/556830772.db2.gz ZMUNWOYASSHYBX-FGZHOGPDSA-N 1 2 425.370 5.139 50 0 IKAALO Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(Cl)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019683206 556841768 /nfs/dbraw/zinc/84/17/68/556841768.db2.gz KELZNQUFXXKEPZ-UHFFFAOYSA-N 1 2 448.979 5.343 50 0 IKAALO Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(Cl)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019683206 556841774 /nfs/dbraw/zinc/84/17/74/556841774.db2.gz KELZNQUFXXKEPZ-UHFFFAOYSA-N 1 2 448.979 5.343 50 0 IKAALO CCc1ccccc1NC(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106581 556859224 /nfs/dbraw/zinc/85/92/24/556859224.db2.gz JHYBVNXIRBNQAC-UHFFFAOYSA-N 1 2 439.563 5.001 50 0 IKAALO Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)c1C ZINC000033116549 556862471 /nfs/dbraw/zinc/86/24/71/556862471.db2.gz IAWVXHRROBJEDO-UHFFFAOYSA-N 1 2 447.604 5.393 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccccc1Cl ZINC000033116524 556862568 /nfs/dbraw/zinc/86/25/68/556862568.db2.gz BKAMVMTYBLCXKQ-UHFFFAOYSA-N 1 2 439.968 5.296 50 0 IKAALO [NH2+]=c1n(Cc2ccccc2Cl)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000019706669 556865020 /nfs/dbraw/zinc/86/50/20/556865020.db2.gz CFCAWNLIUUIUBK-NRFANRHFSA-N 1 2 446.765 5.664 50 0 IKAALO N=C1N(Cc2ccccc2Cl)c2ccccc2[N@@H+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000019706899 556865727 /nfs/dbraw/zinc/86/57/27/556865727.db2.gz BMMGOCNWJXRCPV-UHFFFAOYSA-N 1 2 444.749 5.814 50 0 IKAALO N=C1N(Cc2ccccc2Cl)c2ccccc2[N@H+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000019706899 556865732 /nfs/dbraw/zinc/86/57/32/556865732.db2.gz BMMGOCNWJXRCPV-UHFFFAOYSA-N 1 2 444.749 5.814 50 0 IKAALO CCCn1c(CCc2cccc(NC(=O)Nc3cc(C)cc(C)c3)c2)[nH+]c2ccccc21 ZINC000033126401 556867028 /nfs/dbraw/zinc/86/70/28/556867028.db2.gz LEIVOHRPOMEDFO-UHFFFAOYSA-N 1 2 426.564 6.492 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccccc1Cl)CC2 ZINC000019732688 556877010 /nfs/dbraw/zinc/87/70/10/556877010.db2.gz SUCIBFHFRUYLOB-DEOSSOPVSA-N 1 2 428.359 6.158 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1ccccc1Cl)CC2 ZINC000019732688 556877013 /nfs/dbraw/zinc/87/70/13/556877013.db2.gz SUCIBFHFRUYLOB-DEOSSOPVSA-N 1 2 428.359 6.158 50 0 IKAALO CCOc1ccccc1NC(=O)NCCn1c(CCc2ccccc2)[nH+]c2ccccc21 ZINC000033252147 556892424 /nfs/dbraw/zinc/89/24/24/556892424.db2.gz NGSLMGTZNWRNOT-UHFFFAOYSA-N 1 2 428.536 5.042 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)c3ccc(OC)cc3OC)cc2)[nH+]c2ccccc21 ZINC000033252610 556893141 /nfs/dbraw/zinc/89/31/41/556893141.db2.gz XGZPZUYCUYHNDE-UHFFFAOYSA-N 1 2 429.520 5.111 50 0 IKAALO O=P(Oc1ccccc1)(Oc1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000019782234 556913774 /nfs/dbraw/zinc/91/37/74/556913774.db2.gz PIMLGEPMMPLVQH-SANMLTNESA-N 1 2 429.456 6.826 50 0 IKAALO O=C([C@H](Sc1ccccc1)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019832311 556927412 /nfs/dbraw/zinc/92/74/12/556927412.db2.gz VHQXEEFTKPQEFF-UWURSXPMSA-N 1 2 428.601 5.378 50 0 IKAALO COc1ccc(NC(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c(C)c1 ZINC000072446860 556973334 /nfs/dbraw/zinc/97/33/34/556973334.db2.gz HCTQUUSEXLUQEM-UHFFFAOYSA-N 1 2 432.528 5.090 50 0 IKAALO CCCCCCn1c2ccccc2n(C[C@H](O)COc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000020291645 557005972 /nfs/dbraw/zinc/00/59/72/557005972.db2.gz ULDNMMRJUXFKPW-KRWDZBQOSA-N 1 2 436.383 5.249 50 0 IKAALO C[C@@H]1Nc2[nH+]c3ccccc3n2C(c2cccc3ccccc32)=C1C(=O)Nc1ccccc1 ZINC000020428814 557016293 /nfs/dbraw/zinc/01/62/93/557016293.db2.gz DFABJIGWHQIWRJ-SFHVURJKSA-N 1 2 430.511 5.902 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)[nH+]1 ZINC000082230354 557061551 /nfs/dbraw/zinc/06/15/51/557061551.db2.gz HWYRNEJEGQFOFM-UHFFFAOYSA-N 1 2 430.556 5.780 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000011287989 557077240 /nfs/dbraw/zinc/07/72/40/557077240.db2.gz CDAZLTLEBVCWKZ-NRFANRHFSA-N 1 2 442.987 5.402 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000011287989 557077243 /nfs/dbraw/zinc/07/72/43/557077243.db2.gz CDAZLTLEBVCWKZ-NRFANRHFSA-N 1 2 442.987 5.402 50 0 IKAALO Cc1ccc(F)c(NC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023330433 557084483 /nfs/dbraw/zinc/08/44/83/557084483.db2.gz PMZAKTBBYNJSCA-DEOSSOPVSA-N 1 2 437.946 5.727 50 0 IKAALO COc1cc([C@H]2c3[nH]c4ccccc4c3CC[N@H+]2Cc2cccc3nccnc23)ccc1F ZINC000023339941 557085893 /nfs/dbraw/zinc/08/58/93/557085893.db2.gz FBOUNCXRBXMTDX-MHZLTWQESA-N 1 2 438.506 5.407 50 0 IKAALO COc1cc([C@H]2c3[nH]c4ccccc4c3CC[N@@H+]2Cc2cccc3nccnc23)ccc1F ZINC000023339941 557085897 /nfs/dbraw/zinc/08/58/97/557085897.db2.gz FBOUNCXRBXMTDX-MHZLTWQESA-N 1 2 438.506 5.407 50 0 IKAALO O=C(C[NH+]1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1)Nc1cccc(Cl)c1Cl ZINC000049377800 557095086 /nfs/dbraw/zinc/09/50/86/557095086.db2.gz RYKSMTUUYRCZKW-UHFFFAOYSA-N 1 2 449.313 5.001 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000004768005 557098889 /nfs/dbraw/zinc/09/88/89/557098889.db2.gz NCZZDYJSOQMMEC-DEOSSOPVSA-N 1 2 426.495 5.720 50 0 IKAALO CC1=C(C(=O)OC2CCCCC2)[C@@H](c2c(F)cccc2Cl)n2c([nH+]c3ccccc32)N1 ZINC000004768000 557098903 /nfs/dbraw/zinc/09/89/03/557098903.db2.gz QKQNUXQQFNBGAU-QFIPXVFZSA-N 1 2 439.918 5.994 50 0 IKAALO COc1ccccc1C(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)[nH+]c(C)n2)cc1 ZINC000033318354 557099703 /nfs/dbraw/zinc/09/97/03/557099703.db2.gz FVFFZIVRMUFSGB-UHFFFAOYSA-N 1 2 439.519 5.842 50 0 IKAALO COc1ccccc1C(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)[nH+]2)cc1 ZINC000033318354 557099704 /nfs/dbraw/zinc/09/97/04/557099704.db2.gz FVFFZIVRMUFSGB-UHFFFAOYSA-N 1 2 439.519 5.842 50 0 IKAALO Cc1cccc(-c2nc(C[NH+]3CCC(C(=O)Nc4ccc(Cl)cc4Cl)CC3)no2)c1 ZINC000033327671 557110250 /nfs/dbraw/zinc/11/02/50/557110250.db2.gz NHKGVGOUBZXQHM-UHFFFAOYSA-N 1 2 445.350 5.203 50 0 IKAALO Cn1c(C[NH2+][C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nc2ccccc21 ZINC000049622855 557115529 /nfs/dbraw/zinc/11/55/29/557115529.db2.gz ZMIYZWIDHMMCGR-JOCHJYFZSA-N 1 2 439.346 5.350 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccccc1F ZINC000004786558 557119963 /nfs/dbraw/zinc/11/99/63/557119963.db2.gz MRSDYMYHPHCCHU-HSZRJFAPSA-N 1 2 428.467 5.112 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccc(F)cc1 ZINC000004786726 557120016 /nfs/dbraw/zinc/12/00/16/557120016.db2.gz COWGUGYUPXKJIP-HSZRJFAPSA-N 1 2 428.467 5.112 50 0 IKAALO Cc1cccc(C)c1Nc1c(CN2C(=O)c3ccccc3C2=O)[nH+]c2ccc(Cl)cn21 ZINC000004789126 557120215 /nfs/dbraw/zinc/12/02/15/557120215.db2.gz JHBXTMZSWYNNTE-UHFFFAOYSA-N 1 2 430.895 5.144 50 0 IKAALO C/C(=C\c1ccccc1)c1[nH+]c2ccc(Br)cn2c1Nc1c(C)cccc1C ZINC000004789120 557120243 /nfs/dbraw/zinc/12/02/43/557120243.db2.gz WVRVZPWXQXBFLC-NBVRZTHBSA-N 1 2 432.365 7.018 50 0 IKAALO O=c1[nH]c(C[NH2+][C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)nc2cc(Cl)ccc12 ZINC000023909432 557125497 /nfs/dbraw/zinc/12/54/97/557125497.db2.gz LBAJHCUNKVCZFK-NRFANRHFSA-N 1 2 441.865 5.057 50 0 IKAALO CCc1oc2ccccc2c1C[N@H+](C)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000023968413 557128223 /nfs/dbraw/zinc/12/82/23/557128223.db2.gz UQEAFKIFAMTKQN-HHHXNRCGSA-N 1 2 441.531 5.005 50 0 IKAALO CCc1oc2ccccc2c1C[N@@H+](C)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000023968413 557128225 /nfs/dbraw/zinc/12/82/25/557128225.db2.gz UQEAFKIFAMTKQN-HHHXNRCGSA-N 1 2 441.531 5.005 50 0 IKAALO Cc1cccn2cc(-c3ccccc3NC(=O)c3cc(-c4ccc(F)cc4F)nn3C)[nH+]c12 ZINC000206902538 557166023 /nfs/dbraw/zinc/16/60/23/557166023.db2.gz DHVIXGIZRQHXBK-UHFFFAOYSA-N 1 2 443.457 5.241 50 0 IKAALO Cc1c(=O)c2cccc(C(=O)Nc3nc(C[NH+]4CCCC4)cs3)c2oc1-c1ccccc1 ZINC000024843247 557173849 /nfs/dbraw/zinc/17/38/49/557173849.db2.gz UAIWUIYJIIORGY-UHFFFAOYSA-N 1 2 445.544 5.073 50 0 IKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H]2c2cccn2C)cs1)c1cccc(C(F)(F)F)c1 ZINC000025051681 557191415 /nfs/dbraw/zinc/19/14/15/557191415.db2.gz VKPPLCHCBGNXFY-FQEVSTJZSA-N 1 2 448.514 5.522 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H]2c2cccn2C)cs1)c1cccc(C(F)(F)F)c1 ZINC000025051681 557191420 /nfs/dbraw/zinc/19/14/20/557191420.db2.gz VKPPLCHCBGNXFY-FQEVSTJZSA-N 1 2 448.514 5.522 50 0 IKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H]2c2cccn2C)cs1)c1cccc(C(F)(F)F)c1 ZINC000025051675 557191442 /nfs/dbraw/zinc/19/14/42/557191442.db2.gz VKPPLCHCBGNXFY-HXUWFJFHSA-N 1 2 448.514 5.522 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H]2c2cccn2C)cs1)c1cccc(C(F)(F)F)c1 ZINC000025051675 557191443 /nfs/dbraw/zinc/19/14/43/557191443.db2.gz VKPPLCHCBGNXFY-HXUWFJFHSA-N 1 2 448.514 5.522 50 0 IKAALO CCCc1nc(CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cs1 ZINC000025058786 557192737 /nfs/dbraw/zinc/19/27/37/557192737.db2.gz QZRUQNWLUMCIJQ-MRXNPFEDSA-N 1 2 445.633 5.655 50 0 IKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)Nc3cccc(C)c3)cs2)s1 ZINC000096280621 557194006 /nfs/dbraw/zinc/19/40/06/557194006.db2.gz BWGPJRBTROHTGD-UHFFFAOYSA-N 1 2 427.639 6.122 50 0 IKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)Nc3cccc(C)c3)cs2)s1 ZINC000096280621 557194009 /nfs/dbraw/zinc/19/40/09/557194009.db2.gz BWGPJRBTROHTGD-UHFFFAOYSA-N 1 2 427.639 6.122 50 0 IKAALO C[N@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccc(Br)cc1 ZINC000025431165 557209612 /nfs/dbraw/zinc/20/96/12/557209612.db2.gz FZKVFXQLKOBOFS-UHFFFAOYSA-N 1 2 426.236 5.150 50 0 IKAALO C[N@@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccc(Br)cc1 ZINC000025431165 557209614 /nfs/dbraw/zinc/20/96/14/557209614.db2.gz FZKVFXQLKOBOFS-UHFFFAOYSA-N 1 2 426.236 5.150 50 0 IKAALO O=C(NCCCc1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023318545 557231337 /nfs/dbraw/zinc/23/13/37/557231337.db2.gz QWOAKHXAFXVLAM-SANMLTNESA-N 1 2 448.010 5.389 50 0 IKAALO O=C(NCc1ccc(Cl)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023321906 557246081 /nfs/dbraw/zinc/24/60/81/557246081.db2.gz PZGOXKFOHYIBBE-DEOSSOPVSA-N 1 2 437.946 5.096 50 0 IKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Cl)cc4)o1)[N@H+](C)CC3)OCO2 ZINC000026921246 557251270 /nfs/dbraw/zinc/25/12/70/557251270.db2.gz AAIORRSUGSIROQ-KRWDZBQOSA-N 1 2 439.895 5.139 50 0 IKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Cl)cc4)o1)[N@@H+](C)CC3)OCO2 ZINC000026921246 557251272 /nfs/dbraw/zinc/25/12/72/557251272.db2.gz AAIORRSUGSIROQ-KRWDZBQOSA-N 1 2 439.895 5.139 50 0 IKAALO O=C(NC1CC1)c1ccc(C[N@@H+](Cc2ccco2)Cc2ccccc2Br)cc1 ZINC000026926683 557251741 /nfs/dbraw/zinc/25/17/41/557251741.db2.gz GAYDIZDBJJRGMA-UHFFFAOYSA-N 1 2 439.353 5.137 50 0 IKAALO O=C(NC1CC1)c1ccc(C[N@H+](Cc2ccco2)Cc2ccccc2Br)cc1 ZINC000026926683 557251746 /nfs/dbraw/zinc/25/17/46/557251746.db2.gz GAYDIZDBJJRGMA-UHFFFAOYSA-N 1 2 439.353 5.137 50 0 IKAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)Oc1c3ccccc3ccc1[C@H]2c1ccccc1 ZINC000101116821 557256798 /nfs/dbraw/zinc/25/67/98/557256798.db2.gz LVYZNNTWFBQIKS-HSZRJFAPSA-N 1 2 433.515 5.088 50 0 IKAALO COc1cccc(NCc2nnc(SCc3[nH+]ccn3C(C)C)n2C2CCCCC2)c1 ZINC000072270489 557263167 /nfs/dbraw/zinc/26/31/67/557263167.db2.gz PZTAGNJJFQRZDD-UHFFFAOYSA-N 1 2 440.617 5.474 50 0 IKAALO Cc1cc(NC(=O)c2ccc(C[N@H+](C)CC(=O)Nc3ccc(F)cc3)cc2)ccc1Cl ZINC000013056914 557278800 /nfs/dbraw/zinc/27/88/00/557278800.db2.gz GNZCJUUERXAEHM-UHFFFAOYSA-N 1 2 439.918 5.110 50 0 IKAALO Cc1cc(NC(=O)c2ccc(C[N@@H+](C)CC(=O)Nc3ccc(F)cc3)cc2)ccc1Cl ZINC000013056914 557278804 /nfs/dbraw/zinc/27/88/04/557278804.db2.gz GNZCJUUERXAEHM-UHFFFAOYSA-N 1 2 439.918 5.110 50 0 IKAALO O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000014019951 557284499 /nfs/dbraw/zinc/28/44/99/557284499.db2.gz HNTAFCAFIUEJGJ-UHFFFAOYSA-N 1 2 445.544 5.173 50 0 IKAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023323150 557284750 /nfs/dbraw/zinc/28/47/50/557284750.db2.gz YSUBPGDJDZCFON-NLFFAJNJSA-N 1 2 434.967 5.041 50 0 IKAALO O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023326322 557311266 /nfs/dbraw/zinc/31/12/66/557311266.db2.gz AORVIHZMLGSJKC-NXCFDTQHSA-N 1 2 445.994 5.313 50 0 IKAALO O=C(N[C@H]1C[C@H]1c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023326329 557311583 /nfs/dbraw/zinc/31/15/83/557311583.db2.gz AORVIHZMLGSJKC-GSDHBNRESA-N 1 2 445.994 5.313 50 0 IKAALO CC[C@H](C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023327723 557313980 /nfs/dbraw/zinc/31/39/80/557313980.db2.gz GEPUTQZHGZGHBR-UIOOFZCWSA-N 1 2 432.995 5.767 50 0 IKAALO FC(F)(F)[C@]1(c2ccccc2)NC(Nc2ccccc2)=[NH+][C@H]2SC3=C(CCCC3)N21 ZINC000102197074 557314591 /nfs/dbraw/zinc/31/45/91/557314591.db2.gz LPNUZJDVGVVRFO-NHCUHLMSSA-N 1 2 430.499 5.591 50 0 IKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329559 557339192 /nfs/dbraw/zinc/33/91/92/557339192.db2.gz JPUJOAYPPFSHFM-QHCPKHFHSA-N 1 2 426.894 5.166 50 0 IKAALO Cc1ccc(NC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1F ZINC000023329481 557339218 /nfs/dbraw/zinc/33/92/18/557339218.db2.gz OETUPWCRGSPFJU-DEOSSOPVSA-N 1 2 437.946 5.727 50 0 IKAALO Cc1oc(C(C)(C)C)cc1C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023330837 557342278 /nfs/dbraw/zinc/34/22/78/557342278.db2.gz ASPZHQBBVYEGSW-RUZDIDTESA-N 1 2 434.555 5.572 50 0 IKAALO O=C(Nc1ccc(F)cc1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023331894 557343855 /nfs/dbraw/zinc/34/38/55/557343855.db2.gz CLWIEWXXWUNPSI-QHCPKHFHSA-N 1 2 441.909 5.557 50 0 IKAALO CC[C@H](C(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023331275 557344202 /nfs/dbraw/zinc/34/42/02/557344202.db2.gz KOQKERIPOWOKEV-VWLOTQADSA-N 1 2 434.530 5.392 50 0 IKAALO CCOc1ccccc1NC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023333662 557347634 /nfs/dbraw/zinc/34/76/34/557347634.db2.gz XRVMPUOMFGLGDB-VWLOTQADSA-N 1 2 449.982 5.678 50 0 IKAALO O=C(c1c(F)cccc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023335201 557349884 /nfs/dbraw/zinc/34/98/84/557349884.db2.gz WOYGFZYYOISVMU-QHCPKHFHSA-N 1 2 443.349 5.680 50 0 IKAALO O=C(c1csc2ccccc12)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023461088 557360892 /nfs/dbraw/zinc/36/08/92/557360892.db2.gz FSVVFNILACDEHM-RUZDIDTESA-N 1 2 447.003 6.102 50 0 IKAALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1cccc(Cl)c1 ZINC000102664226 557362254 /nfs/dbraw/zinc/36/22/54/557362254.db2.gz CIGNDKGUGDYVTN-FQEVSTJZSA-N 1 2 436.968 6.546 50 0 IKAALO Cc1cccn2cc(CSc3nnc(Cc4cccs4)n3CCc3ccccc3)[nH+]c12 ZINC000023473114 557363612 /nfs/dbraw/zinc/36/36/12/557363612.db2.gz BKBWTQWTPFGYSP-UHFFFAOYSA-N 1 2 445.617 5.422 50 0 IKAALO Cn1c2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(=O)NCCCn1cc[nH+]c1 ZINC000033435943 557397593 /nfs/dbraw/zinc/39/75/93/557397593.db2.gz BGQQFRMLVWIOIS-UHFFFAOYSA-N 1 2 427.335 5.169 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](Cc2cccc(Cl)c2)[C@H](C)c2ccccc2)n1 ZINC000104959655 557469539 /nfs/dbraw/zinc/46/95/39/557469539.db2.gz PGWJLGRDFVKUOP-QZTJIDSGSA-N 1 2 425.960 5.620 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](Cc2cccc(Cl)c2)[C@H](C)c2ccccc2)n1 ZINC000104959655 557469544 /nfs/dbraw/zinc/46/95/44/557469544.db2.gz PGWJLGRDFVKUOP-QZTJIDSGSA-N 1 2 425.960 5.620 50 0 IKAALO CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]1Cc1cc2ccccc2[nH]c1=O ZINC000012072510 557527034 /nfs/dbraw/zinc/52/70/34/557527034.db2.gz VXJXYIRODCIZHL-MUUNZHRXSA-N 1 2 449.554 5.556 50 0 IKAALO CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]1Cc1cc2ccccc2[nH]c1=O ZINC000012072510 557527040 /nfs/dbraw/zinc/52/70/40/557527040.db2.gz VXJXYIRODCIZHL-MUUNZHRXSA-N 1 2 449.554 5.556 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c1C ZINC000038547685 557591931 /nfs/dbraw/zinc/59/19/31/557591931.db2.gz GSNYEXBBUQJTOC-QFIPXVFZSA-N 1 2 447.516 5.535 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(SC)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547864 557591997 /nfs/dbraw/zinc/59/19/97/557591997.db2.gz YMZRIRNQRVKHIV-JOCHJYFZSA-N 1 2 449.601 6.474 50 0 IKAALO S=c1n(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000229996158 557835101 /nfs/dbraw/zinc/83/51/01/557835101.db2.gz KHMOHZCJMGUPHW-GHTZIAJQSA-N 1 2 448.592 5.411 50 0 IKAALO S=c1n(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000229996158 557835104 /nfs/dbraw/zinc/83/51/04/557835104.db2.gz KHMOHZCJMGUPHW-GHTZIAJQSA-N 1 2 448.592 5.411 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)Cc4c(F)cccc4Cl)ccc3[nH+]2)cc1 ZINC000008590493 562951698 /nfs/dbraw/zinc/95/16/98/562951698.db2.gz NDTCXPRNOBXFKE-UHFFFAOYSA-N 1 2 449.913 6.269 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3[nH+]2)cc1 ZINC000008590486 562951720 /nfs/dbraw/zinc/95/17/20/562951720.db2.gz MVKXUHZULDBWQY-UHFFFAOYSA-N 1 2 431.923 6.130 50 0 IKAALO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3ccccc3o2)c1 ZINC000015962137 563020517 /nfs/dbraw/zinc/02/05/17/563020517.db2.gz VHYKUGAICGXLRG-HXUWFJFHSA-N 1 2 437.609 5.224 50 0 IKAALO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)c1 ZINC000015962139 563020529 /nfs/dbraw/zinc/02/05/29/563020529.db2.gz VHYKUGAICGXLRG-FQEVSTJZSA-N 1 2 437.609 5.224 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2n(C[C@H](O)c2ccc(Cl)c(Cl)c2)c1=[NH2+] ZINC000019707804 563022794 /nfs/dbraw/zinc/02/27/94/563022794.db2.gz BEKCHDAUQRKKOP-QFIPXVFZSA-N 1 2 426.347 5.319 50 0 in-vitro IKAALO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[N@H+](C)Cc1ccc(Br)s1 ZINC000018939617 568627176 /nfs/dbraw/zinc/62/71/76/568627176.db2.gz OBNIYFIGYKKYCD-HNNXBMFYSA-N 1 2 429.383 5.637 50 0 IKAALO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[N@@H+](C)Cc1ccc(Br)s1 ZINC000018939617 568627177 /nfs/dbraw/zinc/62/71/77/568627177.db2.gz OBNIYFIGYKKYCD-HNNXBMFYSA-N 1 2 429.383 5.637 50 0 IKAALO Brc1ccccc1-c1nnc(SCc2[nH+]ccn2Cc2ccccc2)o1 ZINC000031702599 568741881 /nfs/dbraw/zinc/74/18/81/568741881.db2.gz BSHPDISRWRFIDN-UHFFFAOYSA-N 1 2 427.327 5.036 50 0 IKAALO c1sc2nc(C[NH+]3CCCCC3)nc(Oc3ccc4c(c3)OCO4)c2c1-c1ccccc1 ZINC000003326728 568746022 /nfs/dbraw/zinc/74/60/22/568746022.db2.gz JHCNXLSKCVQBBL-UHFFFAOYSA-N 1 2 445.544 5.865 50 0 IKAALO CCOC(=O)C(C)(C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1 ZINC000003658694 568753296 /nfs/dbraw/zinc/75/32/96/568753296.db2.gz XSPARHFUXUJGOG-UHFFFAOYSA-N 1 2 435.524 5.660 50 0 IKAALO C[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1)c1ccccc1 ZINC000003658654 568753344 /nfs/dbraw/zinc/75/33/44/568753344.db2.gz DDDSRYKODAYXOG-SFHVURJKSA-N 1 2 425.532 7.080 50 0 IKAALO Cc1ccc(C)c(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(F)c2)c1 ZINC000003658688 568753376 /nfs/dbraw/zinc/75/33/76/568753376.db2.gz ZMXAZDRCDZACLD-UHFFFAOYSA-N 1 2 439.559 7.136 50 0 IKAALO Fc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2Cl)c1 ZINC000003658684 568753386 /nfs/dbraw/zinc/75/33/86/568753386.db2.gz OJJUNIAVRWAFRU-UHFFFAOYSA-N 1 2 445.950 7.172 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2cccc(F)c2)cc1 ZINC000003658762 568753632 /nfs/dbraw/zinc/75/36/32/568753632.db2.gz MEYMQPAQJDQICL-UHFFFAOYSA-N 1 2 441.531 6.528 50 0 IKAALO O=C1C[C@@H](c2ccc[nH+]c2N2CCCCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 ZINC000263587277 568760458 /nfs/dbraw/zinc/76/04/58/568760458.db2.gz FDIVCANOMISGKZ-QFIPXVFZSA-N 1 2 436.559 5.549 50 0 IKAALO COc1cc(Cn2c(C)[nH+]c3ccccc32)c(OC)cc1Cn1c(C)nc2ccccc21 ZINC000001252530 568775029 /nfs/dbraw/zinc/77/50/29/568775029.db2.gz SPMLUEJHERURBD-UHFFFAOYSA-N 1 2 426.520 5.117 50 0 IKAALO Brc1cc(Br)c2nc(-c3ccc(-n4cc[nH+]c4)cc3)ccc2c1 ZINC000001384424 568784237 /nfs/dbraw/zinc/78/42/37/568784237.db2.gz MGRPFANBHCSDRD-UHFFFAOYSA-N 1 2 429.115 5.613 50 0 IKAALO CCOC(=O)c1ccc2c(c1)N(Cc1[nH+]cc(C)c(OC)c1C)C(=O)c1ccccc1S2 ZINC000015784875 568829796 /nfs/dbraw/zinc/82/97/96/568829796.db2.gz ISRAWCXKYNDUJO-UHFFFAOYSA-N 1 2 448.544 5.195 50 0 IKAALO O=C(c1sc2ccccc2c1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019827968 568838352 /nfs/dbraw/zinc/83/83/52/568838352.db2.gz UPBDGUXIGSINDW-UHFFFAOYSA-N 1 2 447.003 6.102 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000015859765 568847828 /nfs/dbraw/zinc/84/78/28/568847828.db2.gz XZFPDVBPLGUEQV-DEOSSOPVSA-N 1 2 439.544 5.782 50 0 IKAALO Cc1ccc2[nH]c(CCc3ccc(NC(=O)c4n[nH]c5c4CCc4ccccc4-5)cc3)[nH+]c2c1 ZINC000015861917 568848414 /nfs/dbraw/zinc/84/84/14/568848414.db2.gz NZZMXONUSUUNBO-UHFFFAOYSA-N 1 2 447.542 5.398 50 0 IKAALO CCc1ccc(-c2cc(C(=O)Nc3ccc4[nH]c(CCc5ccccc5)[nH+]c4c3)n[nH]2)cc1 ZINC000015863888 568849491 /nfs/dbraw/zinc/84/94/91/568849491.db2.gz PVSXWCYQZUYLTC-UHFFFAOYSA-N 1 2 435.531 5.553 50 0 IKAALO CCCc1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3CC)c2)cc1 ZINC000015870445 568851727 /nfs/dbraw/zinc/85/17/27/568851727.db2.gz COWSPZOVBGBBED-UHFFFAOYSA-N 1 2 447.604 5.595 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000015870598 568852007 /nfs/dbraw/zinc/85/20/07/568852007.db2.gz BKBWHJSZSUZDFV-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO CCc1ccccc1S(=O)(=O)Nc1cccc(CCc2[nH+]c3ccccc3n2CC)c1 ZINC000015870500 568852015 /nfs/dbraw/zinc/85/20/15/568852015.db2.gz IDFMGHJCQQMKMK-UHFFFAOYSA-N 1 2 433.577 5.205 50 0 IKAALO Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2C)cc1 ZINC000015870676 568852205 /nfs/dbraw/zinc/85/22/05/568852205.db2.gz LWBLQDGBLGCGBQ-UHFFFAOYSA-N 1 2 439.968 5.121 50 0 IKAALO CCc1ccc(C(=O)C[C@@H](c2cccc(Br)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016161481 568872048 /nfs/dbraw/zinc/87/20/48/568872048.db2.gz DAFLAEGZNHSLOL-VWLOTQADSA-N 1 2 448.404 6.384 50 0 IKAALO CCc1ccc(C(=O)C[C@@H](c2cccc(Br)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016161481 568872051 /nfs/dbraw/zinc/87/20/51/568872051.db2.gz DAFLAEGZNHSLOL-VWLOTQADSA-N 1 2 448.404 6.384 50 0 IKAALO Cc1cc(OCC(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c(C(C)C)cc1Cl ZINC000016262190 568875046 /nfs/dbraw/zinc/87/50/46/568875046.db2.gz DEGWXJMFVRSMDN-QFIPXVFZSA-N 1 2 446.378 5.443 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(OCc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000016262069 568875113 /nfs/dbraw/zinc/87/51/13/568875113.db2.gz XMQJEEYYYRCTIU-HSZRJFAPSA-N 1 2 431.923 5.172 50 0 IKAALO C=C/C=C\C(=C/C)c1cn(-c2ccc(C)cc2)c2nc[nH+]c(NCc3ccc(OC)cc3)c12 ZINC000026580398 568886039 /nfs/dbraw/zinc/88/60/39/568886039.db2.gz PHPIGQXZGBNOFF-GHGRUSQESA-N 1 2 436.559 6.495 50 0 IKAALO Clc1ccc(-n2ncc3c2nc[nH+]c3N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000001818463 568915688 /nfs/dbraw/zinc/91/56/88/568915688.db2.gz PEQBKTBMLIKEPK-UHFFFAOYSA-N 1 2 425.923 5.676 50 0 IKAALO Cc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000035890717 568930929 /nfs/dbraw/zinc/93/09/29/568930929.db2.gz QKPUYLZOSVFTAG-UHFFFAOYSA-N 1 2 443.595 5.546 50 0 IKAALO Cc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C(C)C)CC2)c1 ZINC000035890715 568930954 /nfs/dbraw/zinc/93/09/54/568930954.db2.gz TXLSLFSVIGZMAR-UHFFFAOYSA-N 1 2 443.595 5.546 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)[C@H](C)c1ccccc1 ZINC000036073523 568946293 /nfs/dbraw/zinc/94/62/93/568946293.db2.gz SVDQEICUOBGJCA-HXUWFJFHSA-N 1 2 429.520 5.269 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)[C@H](C)c1ccccc1 ZINC000036073523 568946295 /nfs/dbraw/zinc/94/62/95/568946295.db2.gz SVDQEICUOBGJCA-HXUWFJFHSA-N 1 2 429.520 5.269 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082903 568946818 /nfs/dbraw/zinc/94/68/18/568946818.db2.gz FJAWJEGDVISYBQ-UHFFFAOYSA-N 1 2 439.559 5.424 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082903 568946819 /nfs/dbraw/zinc/94/68/19/568946819.db2.gz FJAWJEGDVISYBQ-UHFFFAOYSA-N 1 2 439.559 5.424 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)Cc2ccccc2)c(C)c1 ZINC000036082902 568946864 /nfs/dbraw/zinc/94/68/64/568946864.db2.gz CWEHZRPRXSUHPK-UHFFFAOYSA-N 1 2 429.520 5.017 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)Cc2ccccc2)c(C)c1 ZINC000036082902 568946865 /nfs/dbraw/zinc/94/68/65/568946865.db2.gz CWEHZRPRXSUHPK-UHFFFAOYSA-N 1 2 429.520 5.017 50 0 IKAALO CCNC(=O)c1coc(C[N@H+](Cc2cccc(C(F)(F)F)c2)[C@H](C)c2ccccc2)n1 ZINC000036083145 568947042 /nfs/dbraw/zinc/94/70/42/568947042.db2.gz NKRSSWFTVJBYCS-MRXNPFEDSA-N 1 2 431.458 5.207 50 0 IKAALO CCNC(=O)c1coc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)[C@H](C)c2ccccc2)n1 ZINC000036083145 568947044 /nfs/dbraw/zinc/94/70/44/568947044.db2.gz NKRSSWFTVJBYCS-MRXNPFEDSA-N 1 2 431.458 5.207 50 0 IKAALO Cc1sc(C)c(S(=O)(=O)Nc2ccc([NH+]3CCC(C)CC3)cc2)c1-c1ccno1 ZINC000064845294 568972082 /nfs/dbraw/zinc/97/20/82/568972082.db2.gz HBHKSCNKSUCRDK-UHFFFAOYSA-N 1 2 431.583 5.057 50 0 IKAALO Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1 ZINC000036311753 568998313 /nfs/dbraw/zinc/99/83/13/568998313.db2.gz CIGPVEBXLWEFGX-SANMLTNESA-N 1 2 447.623 5.074 50 0 IKAALO CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](C)O ZINC000036316442 568999894 /nfs/dbraw/zinc/99/98/94/568999894.db2.gz LRRXJKOFCAANLZ-HXUWFJFHSA-N 1 2 431.536 5.203 50 0 IKAALO CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](C)O ZINC000036316442 568999895 /nfs/dbraw/zinc/99/98/95/568999895.db2.gz LRRXJKOFCAANLZ-HXUWFJFHSA-N 1 2 431.536 5.203 50 0 IKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1Cl ZINC000036340954 569079184 /nfs/dbraw/zinc/07/91/84/569079184.db2.gz ZBLWWNXGTVWCMK-VWLOTQADSA-N 1 2 447.941 5.215 50 0 IKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1Cl ZINC000036340954 569079185 /nfs/dbraw/zinc/07/91/85/569079185.db2.gz ZBLWWNXGTVWCMK-VWLOTQADSA-N 1 2 447.941 5.215 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000036343771 569079762 /nfs/dbraw/zinc/07/97/62/569079762.db2.gz WYFWISGRKKUFRF-SANMLTNESA-N 1 2 443.978 5.384 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000036343771 569079763 /nfs/dbraw/zinc/07/97/63/569079763.db2.gz WYFWISGRKKUFRF-SANMLTNESA-N 1 2 443.978 5.384 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000036343772 569079776 /nfs/dbraw/zinc/07/97/76/569079776.db2.gz WYFWISGRKKUFRF-AREMUKBSSA-N 1 2 443.978 5.384 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000036343772 569079777 /nfs/dbraw/zinc/07/97/77/569079777.db2.gz WYFWISGRKKUFRF-AREMUKBSSA-N 1 2 443.978 5.384 50 0 IKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1Cl ZINC000036343726 569079793 /nfs/dbraw/zinc/07/97/93/569079793.db2.gz ZFXOFYRAGUGVCK-VWLOTQADSA-N 1 2 429.951 5.076 50 0 IKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1Cl ZINC000036343726 569079795 /nfs/dbraw/zinc/07/97/95/569079795.db2.gz ZFXOFYRAGUGVCK-VWLOTQADSA-N 1 2 429.951 5.076 50 0 IKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl ZINC000036343728 569079799 /nfs/dbraw/zinc/07/97/99/569079799.db2.gz ZFXOFYRAGUGVCK-RUZDIDTESA-N 1 2 429.951 5.076 50 0 IKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl ZINC000036343728 569079800 /nfs/dbraw/zinc/07/98/00/569079800.db2.gz ZFXOFYRAGUGVCK-RUZDIDTESA-N 1 2 429.951 5.076 50 0 IKAALO Cc1ccccc1[C@H]1CC(c2ccccc2Cl)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036344894 569080409 /nfs/dbraw/zinc/08/04/09/569080409.db2.gz KJJTWKIUXUJKMQ-AREMUKBSSA-N 1 2 443.978 5.384 50 0 IKAALO Cc1ccccc1[C@H]1CC(c2ccccc2Cl)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036344894 569080411 /nfs/dbraw/zinc/08/04/11/569080411.db2.gz KJJTWKIUXUJKMQ-AREMUKBSSA-N 1 2 443.978 5.384 50 0 IKAALO Fc1ccc(F)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347902 569081778 /nfs/dbraw/zinc/08/17/78/569081778.db2.gz PMYLIEUKQVQSJO-MHZLTWQESA-N 1 2 430.498 6.554 50 0 IKAALO Fc1ccc(F)c(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347902 569081779 /nfs/dbraw/zinc/08/17/79/569081779.db2.gz PMYLIEUKQVQSJO-MHZLTWQESA-N 1 2 430.498 6.554 50 0 IKAALO C[C@H](Sc1[nH+]cnc2c1cnn2C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000036397053 569100080 /nfs/dbraw/zinc/10/00/80/569100080.db2.gz QHCBNYLFJVWPFW-AWEZNQCLSA-N 1 2 434.956 5.268 50 0 IKAALO O[C@H](COc1ccccc1)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000239432992 569139120 /nfs/dbraw/zinc/13/91/20/569139120.db2.gz XBHJIMQNBYEHJC-NEKDWFFYSA-N 1 2 444.619 5.822 50 0 IKAALO O[C@H](COc1ccccc1)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000239432992 569139122 /nfs/dbraw/zinc/13/91/22/569139122.db2.gz XBHJIMQNBYEHJC-NEKDWFFYSA-N 1 2 444.619 5.822 50 0 IKAALO COc1cccc([C@H]2CC(c3ccc(N(C)C)cc3)=[NH+]N2C(=S)Nc2ccccc2)c1 ZINC000170615190 569146614 /nfs/dbraw/zinc/14/66/14/569146614.db2.gz DMTHKWNAWZIDPA-XMMPIXPASA-N 1 2 430.577 5.309 50 0 IKAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2ccccc2Cc2ccccc2)c(OC)c1 ZINC000009882317 569149612 /nfs/dbraw/zinc/14/96/12/569149612.db2.gz JFPTXRWGFRDMCF-RUZDIDTESA-N 1 2 430.548 5.070 50 0 IKAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2ccccc2Cc2ccccc2)c(OC)c1 ZINC000009882317 569149613 /nfs/dbraw/zinc/14/96/13/569149613.db2.gz JFPTXRWGFRDMCF-RUZDIDTESA-N 1 2 430.548 5.070 50 0 IKAALO O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000013320439 569154886 /nfs/dbraw/zinc/15/48/86/569154886.db2.gz IFPKVMIRJWTMRQ-UHFFFAOYSA-N 1 2 432.273 5.362 50 0 IKAALO Cc1ccc(CNC(=O)C([NH2+]Cc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1 ZINC000013989286 569157422 /nfs/dbraw/zinc/15/74/22/569157422.db2.gz IPTKNMJTCMVFCO-UHFFFAOYSA-N 1 2 434.583 5.653 50 0 IKAALO CC(C)Cc1ccc(-c2cnc(CCC(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)o2)cc1 ZINC000014281992 569158518 /nfs/dbraw/zinc/15/85/18/569158518.db2.gz SGVYYUDMIUDLKQ-HXUWFJFHSA-N 1 2 442.563 5.536 50 0 IKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)[nH+]1 ZINC000017013445 569170696 /nfs/dbraw/zinc/17/06/96/569170696.db2.gz TXZWLJTWOGRMSI-UHFFFAOYSA-N 1 2 441.457 5.400 50 0 IKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)[nH+]1 ZINC000017013293 569170848 /nfs/dbraw/zinc/17/08/48/569170848.db2.gz QWKVWXOUIXOHMX-UHFFFAOYSA-N 1 2 429.568 5.679 50 0 IKAALO CCCCCCc1c(O)nc(SCC[NH+](CCC)CCC)n(-c2ccccc2)c1=O ZINC000017159746 569175089 /nfs/dbraw/zinc/17/50/89/569175089.db2.gz FDHJHQORZTXYOM-UHFFFAOYSA-N 1 2 431.646 5.275 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C)C(=O)NCc3ccc(F)cc3)c2cc1C ZINC000037397141 569193195 /nfs/dbraw/zinc/19/31/95/569193195.db2.gz WUVKJZROVMVGPD-SFHVURJKSA-N 1 2 433.502 5.400 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2cc1C ZINC000037397379 569193236 /nfs/dbraw/zinc/19/32/36/569193236.db2.gz LHWHKSLLVOZOFZ-QGZVFWFLSA-N 1 2 445.494 5.311 50 0 IKAALO COc1ccc(NC(=O)CCn2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037397250 569193327 /nfs/dbraw/zinc/19/33/27/569193327.db2.gz ZNVWEWKFLJDPHH-UHFFFAOYSA-N 1 2 431.511 5.420 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n(Cc3ccc(C(=O)N4CCCC4)cc3)c2cc1C ZINC000037398206 569193757 /nfs/dbraw/zinc/19/37/57/569193757.db2.gz BUZFDDVNLNZYOS-UHFFFAOYSA-N 1 2 441.550 5.667 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(Cl)cc3Cl)n([C@@H](C)C(=O)N3CCCC3)c2cc1C ZINC000037398860 569194154 /nfs/dbraw/zinc/19/41/54/569194154.db2.gz GNYUSQPAVJIMSW-INIZCTEOSA-N 1 2 430.379 5.734 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(C(F)(F)F)c2)cc1OC ZINC000037523528 569198618 /nfs/dbraw/zinc/19/86/18/569198618.db2.gz BEGKTJZKPAWWMK-HSZRJFAPSA-N 1 2 430.470 5.519 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(C(F)(F)F)c2)cc1OC ZINC000037523528 569198619 /nfs/dbraw/zinc/19/86/19/569198619.db2.gz BEGKTJZKPAWWMK-HSZRJFAPSA-N 1 2 430.470 5.519 50 0 IKAALO Cc1cc(OCC(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)c(C(C)C)cc1Cl ZINC000007738399 569199427 /nfs/dbraw/zinc/19/94/27/569199427.db2.gz PLAIMUKPNMNSFZ-UHFFFAOYSA-N 1 2 425.960 5.865 50 0 IKAALO Fc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002247525 569214618 /nfs/dbraw/zinc/21/46/18/569214618.db2.gz BBVYPBPYLMIYJS-NHCUHLMSSA-N 1 2 436.899 5.345 50 0 IKAALO Fc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002247522 569214664 /nfs/dbraw/zinc/21/46/64/569214664.db2.gz BBVYPBPYLMIYJS-SFTDATJTSA-N 1 2 436.899 5.345 50 0 IKAALO CC[C@H](C)Cc1c(C)sc2[nH]c(C[N@@H+](Cc3cccs3)C[C@H]3CCCO3)nc(=O)c12 ZINC000240412887 569269001 /nfs/dbraw/zinc/26/90/01/569269001.db2.gz FONVBWNPBIDONO-DOTOQJQBSA-N 1 2 445.654 5.537 50 0 IKAALO CC[C@H](C)Cc1c(C)sc2[nH]c(C[N@H+](Cc3cccs3)C[C@H]3CCCO3)nc(=O)c12 ZINC000240412887 569269002 /nfs/dbraw/zinc/26/90/02/569269002.db2.gz FONVBWNPBIDONO-DOTOQJQBSA-N 1 2 445.654 5.537 50 0 IKAALO C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCC[N@@H+]2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 ZINC000241401082 569269023 /nfs/dbraw/zinc/26/90/23/569269023.db2.gz NBAFJOBNCOROPQ-NMVRNDPTSA-N 1 2 433.807 5.237 50 0 IKAALO C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCC[N@H+]2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 ZINC000241401082 569269025 /nfs/dbraw/zinc/26/90/25/569269025.db2.gz NBAFJOBNCOROPQ-NMVRNDPTSA-N 1 2 433.807 5.237 50 0 IKAALO Cc1ccc([C@H](NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)c2cccs2)cc1 ZINC000242317077 569269161 /nfs/dbraw/zinc/26/91/61/569269161.db2.gz YXCSJRYPCIVNJA-YKSBVNFPSA-N 1 2 440.634 5.005 50 0 IKAALO Cc1ccc([C@H](NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)c2cccs2)cc1 ZINC000242317077 569269163 /nfs/dbraw/zinc/26/91/63/569269163.db2.gz YXCSJRYPCIVNJA-YKSBVNFPSA-N 1 2 440.634 5.005 50 0 IKAALO CCc1ccccc1[C@H](CC(=O)OC)[NH2+][C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@H](C)[C@H]1C ZINC000245253962 569269734 /nfs/dbraw/zinc/26/97/34/569269734.db2.gz VIRAINOWLHFODO-CBFMCDLCSA-N 1 2 448.607 5.422 50 0 IKAALO Clc1ccc(-n2ncc3c2nc[nH+]c3NCCC(c2ccccc2)c2ccccc2)cc1 ZINC000002367047 569288612 /nfs/dbraw/zinc/28/86/12/569288612.db2.gz ZWZMLIKSHBPMQP-UHFFFAOYSA-N 1 2 439.950 6.103 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000002450645 569304928 /nfs/dbraw/zinc/30/49/28/569304928.db2.gz QEUCCLUIUKTUJJ-UHFFFAOYSA-N 1 2 444.347 5.162 50 0 IKAALO C[C@H]1CCC[N@H+](Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)C1 ZINC000013063533 569308783 /nfs/dbraw/zinc/30/87/83/569308783.db2.gz WPYAZTUZFIVYFM-HNNXBMFYSA-N 1 2 433.408 6.066 50 0 IKAALO C[C@H]1CCC[N@@H+](Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)C1 ZINC000013063533 569308784 /nfs/dbraw/zinc/30/87/84/569308784.db2.gz WPYAZTUZFIVYFM-HNNXBMFYSA-N 1 2 433.408 6.066 50 0 IKAALO Cc1cccc(C)c1-n1c(=O)c2ccccc2nc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000013109947 569310364 /nfs/dbraw/zinc/31/03/64/569310364.db2.gz OCXTTXGFILTDSA-UHFFFAOYSA-N 1 2 446.963 5.596 50 0 IKAALO Cc1cccn2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)c(C)c3)[nH+]c12 ZINC000013109948 569310398 /nfs/dbraw/zinc/31/03/98/569310398.db2.gz ZNJODLWKNVJIAM-UHFFFAOYSA-N 1 2 426.545 5.251 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)[nH+]c2ccccc21 ZINC000013348364 569312988 /nfs/dbraw/zinc/31/29/88/569312988.db2.gz BEJJKAFQOXMLRI-UHFFFAOYSA-N 1 2 430.577 6.207 50 0 IKAALO COc1ccc(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)c(OC)c1 ZINC000013348481 569313142 /nfs/dbraw/zinc/31/31/42/569313142.db2.gz ULWPMMLBROFLBJ-UHFFFAOYSA-N 1 2 430.508 5.020 50 0 IKAALO CCOc1ccc(CN2CC[N@H+](Cc3cccc(C)c3)[C@@H]2c2ccc(SC)cc2)cc1 ZINC000019330494 569318496 /nfs/dbraw/zinc/31/84/96/569318496.db2.gz DEXKFLXMEKZHIC-HHHXNRCGSA-N 1 2 432.633 6.132 50 0 IKAALO CCOc1ccc(CN2CC[N@@H+](Cc3cccc(C)c3)[C@@H]2c2ccc(SC)cc2)cc1 ZINC000019330494 569318497 /nfs/dbraw/zinc/31/84/97/569318497.db2.gz DEXKFLXMEKZHIC-HHHXNRCGSA-N 1 2 432.633 6.132 50 0 IKAALO COc1ccc2c(c1)[C@H]([N@H+](Cc1nnc(-c3cccc(F)c3)o1)Cc1ccccc1)CCO2 ZINC000078947617 569320463 /nfs/dbraw/zinc/32/04/63/569320463.db2.gz XJZMQLYMLMNEND-HSZRJFAPSA-N 1 2 445.494 5.410 50 0 IKAALO COc1ccc2c(c1)[C@H]([N@@H+](Cc1nnc(-c3cccc(F)c3)o1)Cc1ccccc1)CCO2 ZINC000078947617 569320465 /nfs/dbraw/zinc/32/04/65/569320465.db2.gz XJZMQLYMLMNEND-HSZRJFAPSA-N 1 2 445.494 5.410 50 0 IKAALO O=C(Nc1ccc(OC(F)F)c2ncccc12)N[C@@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000079110605 569326034 /nfs/dbraw/zinc/32/60/34/569326034.db2.gz HWDARVXSCHCIEF-TZIWHRDSSA-N 1 2 449.461 5.083 50 0 IKAALO CCOC(=O)c1c[nH+]c2cc(C(F)(F)F)ccc2c1NCCc1ccc(OC)c(OC)c1 ZINC000020103804 569334166 /nfs/dbraw/zinc/33/41/66/569334166.db2.gz FESHMODJYIPEQC-UHFFFAOYSA-N 1 2 448.441 5.102 50 0 IKAALO CCC1=Nc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2Sc2ccccc21 ZINC000020178848 569354692 /nfs/dbraw/zinc/35/46/92/569354692.db2.gz AULIRHALSBAFNS-UHFFFAOYSA-N 1 2 441.600 5.640 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1C ZINC000020192430 569355756 /nfs/dbraw/zinc/35/57/56/569355756.db2.gz JMESXJBPGPACPU-QHCPKHFHSA-N 1 2 438.593 5.755 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2c(s1)c1ccccc1nc2Cl)c1cccc(C)c1 ZINC000020286126 569359173 /nfs/dbraw/zinc/35/91/73/569359173.db2.gz NPELPLKVNXZZED-UHFFFAOYSA-N 1 2 437.996 6.058 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc2c(s1)c1ccccc1nc2Cl)c1cccc(C)c1 ZINC000020286126 569359174 /nfs/dbraw/zinc/35/91/74/569359174.db2.gz NPELPLKVNXZZED-UHFFFAOYSA-N 1 2 437.996 6.058 50 0 IKAALO O=C([C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1)N1CCc2c([nH+]cn2CCc2ccccc2)C1 ZINC000095456442 569368817 /nfs/dbraw/zinc/36/88/17/569368817.db2.gz ZRWDCSHWTXKWAQ-RTWAWAEBSA-N 1 2 440.374 5.121 50 0 IKAALO CCc1[nH+]c2ccccc2n1C1CCN(C(=O)c2ccc(COc3ccccc3F)o2)CC1 ZINC000095459091 569369305 /nfs/dbraw/zinc/36/93/05/569369305.db2.gz UWUIUGVCZHIFBV-UHFFFAOYSA-N 1 2 447.510 5.387 50 0 IKAALO C[C@@H](c1nnc(SCCSc2ccc(F)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000095469635 569371551 /nfs/dbraw/zinc/37/15/51/569371551.db2.gz NZVMJIXHLKSFIV-AWEZNQCLSA-N 1 2 437.009 5.567 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@H+](Cc2nc(-c3cccs3)no2)Cc2ccccc2)c1 ZINC000095947050 569376213 /nfs/dbraw/zinc/37/62/13/569376213.db2.gz MPGKOQFNGFTHOS-KRWDZBQOSA-N 1 2 432.549 5.520 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@@H+](Cc2nc(-c3cccs3)no2)Cc2ccccc2)c1 ZINC000095947050 569376214 /nfs/dbraw/zinc/37/62/14/569376214.db2.gz MPGKOQFNGFTHOS-KRWDZBQOSA-N 1 2 432.549 5.520 50 0 IKAALO CC(C)c1sc(Br)nc1C(=O)NCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000096118820 569384596 /nfs/dbraw/zinc/38/45/96/569384596.db2.gz DQPWHWXABMBTQT-UHFFFAOYSA-N 1 2 435.391 5.048 50 0 IKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2cccc(F)c2)CC3)cc1 ZINC000096281850 569390237 /nfs/dbraw/zinc/39/02/37/569390237.db2.gz JFKUZENABCABNX-UHFFFAOYSA-N 1 2 446.570 5.511 50 0 IKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2cccc(F)c2)CC3)cc1 ZINC000096281850 569390238 /nfs/dbraw/zinc/39/02/38/569390238.db2.gz JFKUZENABCABNX-UHFFFAOYSA-N 1 2 446.570 5.511 50 0 IKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316956 569393058 /nfs/dbraw/zinc/39/30/58/569393058.db2.gz KKBAZIAEIHJTHQ-LJQANCHMSA-N 1 2 446.595 5.062 50 0 IKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2cccc(C)c2)c(C)[nH+]1 ZINC000096317466 569393436 /nfs/dbraw/zinc/39/34/36/569393436.db2.gz OKUCZXJAZWZPKG-LJQANCHMSA-N 1 2 448.636 5.222 50 0 IKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2cccc(C)c2)c(C)[nH+]1 ZINC000096317467 569393460 /nfs/dbraw/zinc/39/34/60/569393460.db2.gz OKUCZXJAZWZPKG-IBGZPJMESA-N 1 2 448.636 5.222 50 0 IKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317765 569393589 /nfs/dbraw/zinc/39/35/89/569393589.db2.gz KLTYIELIPIBEQX-UHFFFAOYSA-N 1 2 449.426 5.111 50 0 IKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)c(C)c1 ZINC000096341441 569396771 /nfs/dbraw/zinc/39/67/71/569396771.db2.gz WWASFOPXHSJEDP-UHFFFAOYSA-N 1 2 446.642 5.327 50 0 IKAALO CC(C)(C)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945663 569428166 /nfs/dbraw/zinc/42/81/66/569428166.db2.gz UXNOJJHAQUOSBT-XMMPIXPASA-N 1 2 449.570 5.010 50 0 IKAALO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+][C@@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 ZINC000057303656 569430678 /nfs/dbraw/zinc/43/06/78/569430678.db2.gz DHSBRFCZZNBNKU-HHHXNRCGSA-N 1 2 438.575 5.326 50 0 IKAALO COc1ccc(C[N@H+](C)Cc2cc3ccc(SC)cc3nc2Cl)c(OC)c1OC ZINC000057358652 569431458 /nfs/dbraw/zinc/43/14/58/569431458.db2.gz BCDDMLUHXGFIAL-UHFFFAOYSA-N 1 2 432.973 5.268 50 0 IKAALO COc1ccc(C[N@@H+](C)Cc2cc3ccc(SC)cc3nc2Cl)c(OC)c1OC ZINC000057358652 569431459 /nfs/dbraw/zinc/43/14/59/569431459.db2.gz BCDDMLUHXGFIAL-UHFFFAOYSA-N 1 2 432.973 5.268 50 0 IKAALO COc1ccc(S(=O)(=O)Nc2c3[nH+]c(C)n(Cc4cccc(C)c4)c3cc(C)c2C)cc1 ZINC000003133390 569440732 /nfs/dbraw/zinc/44/07/32/569440732.db2.gz CQPSNCFTMYMODZ-UHFFFAOYSA-N 1 2 449.576 5.128 50 0 IKAALO C[C@H]1CCC[N@H+](Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)C1 ZINC000003377798 569448688 /nfs/dbraw/zinc/44/86/88/569448688.db2.gz AHKLMLSYKNJUSD-INIZCTEOSA-N 1 2 438.000 5.894 50 0 IKAALO C[C@H]1CCC[N@@H+](Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)C1 ZINC000003377798 569448689 /nfs/dbraw/zinc/44/86/89/569448689.db2.gz AHKLMLSYKNJUSD-INIZCTEOSA-N 1 2 438.000 5.894 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)Nc1cccc(C(F)(F)F)c1 ZINC000003515840 569453097 /nfs/dbraw/zinc/45/30/97/569453097.db2.gz GNUHIJJWFGALGE-UHFFFAOYSA-N 1 2 432.471 5.364 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)Nc1cccc(C(F)(F)F)c1 ZINC000003515840 569453098 /nfs/dbraw/zinc/45/30/98/569453098.db2.gz GNUHIJJWFGALGE-UHFFFAOYSA-N 1 2 432.471 5.364 50 0 IKAALO Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4Cl)s3)CC2)s1 ZINC000032001034 569458683 /nfs/dbraw/zinc/45/86/83/569458683.db2.gz RDHMRTLAWILSPY-UHFFFAOYSA-N 1 2 432.014 5.100 50 0 IKAALO c1ccc(Cn2c(CNc3[nH+]c4ccccc4n3Cc3ccccc3)nc3ccccc32)cc1 ZINC000008310918 569462567 /nfs/dbraw/zinc/46/25/67/569462567.db2.gz JASWAWGPBOPASZ-UHFFFAOYSA-N 1 2 443.554 6.095 50 0 IKAALO CCc1cc([C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c(NC(=O)c2ccco2)s1 ZINC000038546058 569463407 /nfs/dbraw/zinc/46/34/07/569463407.db2.gz KTUYRQXYAQLRGI-HSZRJFAPSA-N 1 2 438.593 5.701 50 0 IKAALO CCN1CC[NH+]([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccccc2)CC1 ZINC000038546566 569463627 /nfs/dbraw/zinc/46/36/27/569463627.db2.gz MBRQRANUHUQHGG-XMMPIXPASA-N 1 2 449.620 5.199 50 0 IKAALO Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccccc2)[NH+]2CCN(C)CC2)c1C ZINC000038546723 569463704 /nfs/dbraw/zinc/46/37/04/569463704.db2.gz DGHJGFJQLIJLNI-NRFANRHFSA-N 1 2 425.623 5.016 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547747 569463860 /nfs/dbraw/zinc/46/38/60/569463860.db2.gz NOLNXJZQVVRVAY-NRFANRHFSA-N 1 2 437.952 6.406 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccco2)s1 ZINC000038547919 569463982 /nfs/dbraw/zinc/46/39/82/569463982.db2.gz JJGIINVCTXGTAH-QFIPXVFZSA-N 1 2 447.516 5.481 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(SC)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547866 569463990 /nfs/dbraw/zinc/46/39/90/569463990.db2.gz YMZRIRNQRVKHIV-QFIPXVFZSA-N 1 2 449.601 6.474 50 0 IKAALO Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2n2cc[nH+]c2)cc1 ZINC000008411893 569464068 /nfs/dbraw/zinc/46/40/68/569464068.db2.gz ZIOIBHAAUMBAQT-BJKOFHAPSA-N 1 2 433.342 6.397 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1cccc(C(F)(F)F)c1)N1CCCCC1 ZINC000067288491 569467451 /nfs/dbraw/zinc/46/74/51/569467451.db2.gz BIQLQUOVNIROCO-UHFFFAOYSA-N 1 2 431.433 5.631 50 0 IKAALO COc1ccc([C@@H](C)Nc2c(C(=O)N3CCCCC3)c[nH+]c3ccc(F)cc32)cc1OC ZINC000067288513 569467480 /nfs/dbraw/zinc/46/74/80/569467480.db2.gz FWTDAPZDQNSJDI-MRXNPFEDSA-N 1 2 437.515 5.190 50 0 IKAALO C[C@@H](c1nnc(SCc2cc(-c3ccccc3)on2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000008723975 569471966 /nfs/dbraw/zinc/47/19/66/569471966.db2.gz JSBLFFAIGAQLLE-HNNXBMFYSA-N 1 2 439.972 5.491 50 0 IKAALO CCCCCOc1ccccc1-c1nc2c(c3[nH+]c4ccccc4n31)Cc1ccccc1O2 ZINC000039932882 569482102 /nfs/dbraw/zinc/48/21/02/569482102.db2.gz PIDPEBYMYIWWBT-UHFFFAOYSA-N 1 2 435.527 6.815 50 0 IKAALO FC(F)(F)c1ccc(N2CCC[N@H+](Cc3csc(Nc4ccccc4)n3)CC2)nc1 ZINC000039992460 569482370 /nfs/dbraw/zinc/48/23/70/569482370.db2.gz RPRORBUJBFHGRZ-UHFFFAOYSA-N 1 2 433.503 5.013 50 0 IKAALO FC(F)(F)c1ccc(N2CCC[N@@H+](Cc3csc(Nc4ccccc4)n3)CC2)nc1 ZINC000039992460 569482371 /nfs/dbraw/zinc/48/23/71/569482371.db2.gz RPRORBUJBFHGRZ-UHFFFAOYSA-N 1 2 433.503 5.013 50 0 IKAALO CC[N@H+](CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1)c1cccc(C)c1 ZINC000008912699 569485120 /nfs/dbraw/zinc/48/51/20/569485120.db2.gz XSDWQBMUXBJSAD-UHFFFAOYSA-N 1 2 436.625 5.241 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1)c1cccc(C)c1 ZINC000008912699 569485121 /nfs/dbraw/zinc/48/51/21/569485121.db2.gz XSDWQBMUXBJSAD-UHFFFAOYSA-N 1 2 436.625 5.241 50 0 IKAALO COc1ccc(-c2nnc(Nc3ccc4c(c3)[nH+]cn4-c3ccccc3)c3ccccc32)cc1 ZINC000008985653 569494798 /nfs/dbraw/zinc/49/47/98/569494798.db2.gz FFDCPNMCVCOXLM-UHFFFAOYSA-N 1 2 443.510 6.388 50 0 IKAALO C[N@H+](CCOC(c1ccccc1)c1ccccc1)CC(=O)Nc1c(Cl)cccc1Cl ZINC000008986776 569494840 /nfs/dbraw/zinc/49/48/40/569494840.db2.gz ABTRGWPQNUHGRO-UHFFFAOYSA-N 1 2 443.374 5.670 50 0 IKAALO C[N@@H+](CCOC(c1ccccc1)c1ccccc1)CC(=O)Nc1c(Cl)cccc1Cl ZINC000008986776 569494841 /nfs/dbraw/zinc/49/48/41/569494841.db2.gz ABTRGWPQNUHGRO-UHFFFAOYSA-N 1 2 443.374 5.670 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000009057975 569499206 /nfs/dbraw/zinc/49/92/06/569499206.db2.gz UPXUPHYTDUYMDV-DEOSSOPVSA-N 1 2 431.923 5.025 50 0 IKAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3cc(-c4ccccn4)nc4ccccc43)n2)C1 ZINC000009112182 569502412 /nfs/dbraw/zinc/50/24/12/569502412.db2.gz LSZAFAWVLOUIQA-KRWDZBQOSA-N 1 2 443.576 5.238 50 0 IKAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3cc(-c4ccccn4)nc4ccccc43)n2)C1 ZINC000009112182 569502413 /nfs/dbraw/zinc/50/24/13/569502413.db2.gz LSZAFAWVLOUIQA-KRWDZBQOSA-N 1 2 443.576 5.238 50 0 IKAALO CCOc1ccccc1C(=O)Nc1ccc2[nH+]c(Nc3ccc(OC)cc3)cc(C)c2c1 ZINC000009152169 569507749 /nfs/dbraw/zinc/50/77/49/569507749.db2.gz HXHOZFGLSWXLJY-UHFFFAOYSA-N 1 2 427.504 5.946 50 0 IKAALO CCOc1ccccc1C(=O)Nc1ccc2[nH+]c(Nc3cccc(Cl)c3)cc(C)c2c1 ZINC000009153333 569508088 /nfs/dbraw/zinc/50/80/88/569508088.db2.gz QJMSHAOOZOEGFB-UHFFFAOYSA-N 1 2 431.923 6.591 50 0 IKAALO C[N@@H+](Cc1ccccc1N1CCCC1)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000009208718 569511513 /nfs/dbraw/zinc/51/15/13/569511513.db2.gz MZWLTQYRLFSBHR-UHFFFAOYSA-N 1 2 448.567 5.023 50 0 IKAALO C[N@H+](Cc1ccccc1N1CCCC1)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000009208718 569511514 /nfs/dbraw/zinc/51/15/14/569511514.db2.gz MZWLTQYRLFSBHR-UHFFFAOYSA-N 1 2 448.567 5.023 50 0 IKAALO 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5.216 50 0 IKAALO CCOc1ccccc1NC(=O)Nc1cccc(CCc2[nH+]c3ccccc3n2CC)c1 ZINC000013347681 521541918 /nfs/dbraw/zinc/54/19/18/521541918.db2.gz CFXRWNZCXUAYFH-UHFFFAOYSA-N 1 2 428.536 5.884 50 0 IKAALO COc1cc(-c2nc(C[N@@H+]3CCC[C@@H]3c3nc4cc(Cl)ccc4[nH]3)c(C)o2)ccc1F ZINC000012444697 521902818 /nfs/dbraw/zinc/90/28/18/521902818.db2.gz QEMATBBWSOHTKO-HXUWFJFHSA-N 1 2 440.906 5.665 50 0 IKAALO COc1cc(-c2nc(C[N@H+]3CCC[C@@H]3c3nc4cc(Cl)ccc4[nH]3)c(C)o2)ccc1F ZINC000012444697 521902830 /nfs/dbraw/zinc/90/28/30/521902830.db2.gz QEMATBBWSOHTKO-HXUWFJFHSA-N 1 2 440.906 5.665 50 0 IKAALO COc1cc(-c2[nH+]c3ccccn3c2Nc2ccc(Br)cc2)cc(OC)c1O ZINC000035616026 521907574 /nfs/dbraw/zinc/90/75/74/521907574.db2.gz SDNQBSANGIZKIG-UHFFFAOYSA-N 1 2 440.297 5.230 50 0 IKAALO COC(=O)c1ccccc1C[N@H+](Cc1cccn1Cc1ccccc1C)Cc1ccccc1 ZINC000035841102 522262068 /nfs/dbraw/zinc/26/20/68/522262068.db2.gz JCWCHXGNPUAGPB-UHFFFAOYSA-N 1 2 438.571 5.834 50 0 IKAALO COC(=O)c1ccccc1C[N@@H+](Cc1cccn1Cc1ccccc1C)Cc1ccccc1 ZINC000035841102 522262077 /nfs/dbraw/zinc/26/20/77/522262077.db2.gz JCWCHXGNPUAGPB-UHFFFAOYSA-N 1 2 438.571 5.834 50 0 IKAALO C[N@H+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843724 522448761 /nfs/dbraw/zinc/44/87/61/522448761.db2.gz TXSKBFDGXXTFMR-LJQANCHMSA-N 1 2 429.800 5.353 50 0 IKAALO C[N@@H+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843724 522448772 /nfs/dbraw/zinc/44/87/72/522448772.db2.gz TXSKBFDGXXTFMR-LJQANCHMSA-N 1 2 429.800 5.353 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3Cl)cc1)=[NH+]CC2 ZINC000035623015 523022669 /nfs/dbraw/zinc/02/26/69/523022669.db2.gz NDUFFHQXIVFVJA-UHFFFAOYSA-N 1 2 449.938 5.589 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C)cc3)cc1)=[NH+]CC2 ZINC000035623011 523022906 /nfs/dbraw/zinc/02/29/06/523022906.db2.gz HAXCWNUIUQWKNI-UHFFFAOYSA-N 1 2 429.520 5.244 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000022023283 523052495 /nfs/dbraw/zinc/05/24/95/523052495.db2.gz VULRBXURXOLGHN-VWLOTQADSA-N 1 2 437.923 5.234 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000022023283 523052510 /nfs/dbraw/zinc/05/25/10/523052510.db2.gz VULRBXURXOLGHN-VWLOTQADSA-N 1 2 437.923 5.234 50 0 IKAALO COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)C[N@H+](C[C@@H](C)c2ccccc2)CO4)cc1 ZINC000020610010 523088770 /nfs/dbraw/zinc/08/87/70/523088770.db2.gz AGQUCBAWQAMFJI-GOSISDBHSA-N 1 2 441.527 5.733 50 0 biogenic IKAALO COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)C[N@@H+](C[C@@H](C)c2ccccc2)CO4)cc1 ZINC000020610010 523088784 /nfs/dbraw/zinc/08/87/84/523088784.db2.gz AGQUCBAWQAMFJI-GOSISDBHSA-N 1 2 441.527 5.733 50 0 biogenic IKAALO CCn1c(CCc2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2)[nH+]c2ccccc21 ZINC000013347725 523181778 /nfs/dbraw/zinc/18/17/78/523181778.db2.gz AOCFDGTURFFWQH-UHFFFAOYSA-N 1 2 428.492 5.214 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000012873191 523221899 /nfs/dbraw/zinc/22/18/99/523221899.db2.gz XWRFLHCOCOBAGO-UHFFFAOYSA-N 1 2 430.360 5.590 50 0 IKAALO C[N@H+](Cc1ccc(Cl)c(Cl)c1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000012873191 523221908 /nfs/dbraw/zinc/22/19/08/523221908.db2.gz XWRFLHCOCOBAGO-UHFFFAOYSA-N 1 2 430.360 5.590 50 0 IKAALO CCn1c2ccccc2c(C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1-c1ccccc1 ZINC000035529687 523272153 /nfs/dbraw/zinc/27/21/53/523272153.db2.gz MLIBGEMVPBAMMK-UHFFFAOYSA-N 1 2 441.550 5.472 50 0 IKAALO COc1ccc(-c2noc(C[NH+](Cc3cccs3)Cc3cccs3)n2)cc1OC ZINC000012916432 523288103 /nfs/dbraw/zinc/28/81/03/523288103.db2.gz WUMODBHYOMQWQR-UHFFFAOYSA-N 1 2 427.551 5.079 50 0 IKAALO C[N@H+](Cn1nc(-c2cccnc2)n(C2CC2)c1=S)C(c1ccccc1)c1ccccc1 ZINC000012809108 523616912 /nfs/dbraw/zinc/61/69/12/523616912.db2.gz AANCJJBZODQGFK-UHFFFAOYSA-N 1 2 427.577 5.490 50 0 IKAALO C[N@@H+](Cn1nc(-c2cccnc2)n(C2CC2)c1=S)C(c1ccccc1)c1ccccc1 ZINC000012809108 523616922 /nfs/dbraw/zinc/61/69/22/523616922.db2.gz AANCJJBZODQGFK-UHFFFAOYSA-N 1 2 427.577 5.490 50 0 IKAALO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3nc(-c4ccc(F)cc4)cs3)C2)c(OC)c1 ZINC000020599330 523775543 /nfs/dbraw/zinc/77/55/43/523775543.db2.gz XJWNEELORZHWQF-QGZVFWFLSA-N 1 2 440.540 5.061 50 0 IKAALO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3nc(-c4ccc(F)cc4)cs3)C2)c(OC)c1 ZINC000020599330 523775550 /nfs/dbraw/zinc/77/55/50/523775550.db2.gz XJWNEELORZHWQF-QGZVFWFLSA-N 1 2 440.540 5.061 50 0 IKAALO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3nc(-c4ccc(F)cc4)cs3)C2)c(OC)c1 ZINC000020599331 523779455 /nfs/dbraw/zinc/77/94/55/523779455.db2.gz XJWNEELORZHWQF-KRWDZBQOSA-N 1 2 440.540 5.061 50 0 IKAALO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3nc(-c4ccc(F)cc4)cs3)C2)c(OC)c1 ZINC000020599331 523779461 /nfs/dbraw/zinc/77/94/61/523779461.db2.gz XJWNEELORZHWQF-KRWDZBQOSA-N 1 2 440.540 5.061 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000009544590 523839254 /nfs/dbraw/zinc/83/92/54/523839254.db2.gz SWACCOFGXYFCIN-JOCHJYFZSA-N 1 2 429.347 5.780 50 0 IKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccccc4)nc(SCc4ccccc4)c23)C1 ZINC000020813378 523995159 /nfs/dbraw/zinc/99/51/59/523995159.db2.gz CXRKIFSIOUEEDX-UHFFFAOYSA-N 1 2 449.670 6.264 50 0 IKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccccc4)nc(SCc4ccccc4)c23)C1 ZINC000020813378 523995164 /nfs/dbraw/zinc/99/51/64/523995164.db2.gz CXRKIFSIOUEEDX-UHFFFAOYSA-N 1 2 449.670 6.264 50 0 IKAALO COc1cccc([C@@H]2CCCC[N@@H+]2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c1 ZINC000012465572 524114503 /nfs/dbraw/zinc/11/45/03/524114503.db2.gz WWPHNDFOQLLFME-FQEVSTJZSA-N 1 2 431.458 5.415 50 0 IKAALO COc1cccc([C@@H]2CCCC[N@H+]2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c1 ZINC000012465572 524114511 /nfs/dbraw/zinc/11/45/11/524114511.db2.gz WWPHNDFOQLLFME-FQEVSTJZSA-N 1 2 431.458 5.415 50 0 IKAALO Cc1ccc(C)c(Cn2cc[nH+]c2CN(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c1 ZINC000035979523 524114642 /nfs/dbraw/zinc/11/46/42/524114642.db2.gz BKYVXCVZQALCNJ-UHFFFAOYSA-N 1 2 433.939 5.637 50 0 IKAALO Cc1cccc(-n2c(=O)c3c4c(sc3nc2SCc2cn3ccccc3[nH+]2)CCC4)c1 ZINC000012650780 524136594 /nfs/dbraw/zinc/13/65/94/524136594.db2.gz CMSPUVXMMPMJBY-UHFFFAOYSA-N 1 2 444.585 5.184 50 0 IKAALO COc1cccc([C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2Cc2ccc(NC(C)=O)cc2)c1 ZINC000020539141 524136789 /nfs/dbraw/zinc/13/67/89/524136789.db2.gz DSQAQLYBYFTLQQ-HHHXNRCGSA-N 1 2 425.532 5.283 50 0 IKAALO COc1cccc([C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2Cc2ccc(NC(C)=O)cc2)c1 ZINC000020539141 524136794 /nfs/dbraw/zinc/13/67/94/524136794.db2.gz DSQAQLYBYFTLQQ-HHHXNRCGSA-N 1 2 425.532 5.283 50 0 IKAALO COc1cccc([C@H](Nc2nc(-c3ccsc3)nc3ccccc32)c2[nH+]ccn2C)c1 ZINC000017591202 524162375 /nfs/dbraw/zinc/16/23/75/524162375.db2.gz TXNMUIJHFVAUDY-NRFANRHFSA-N 1 2 427.533 5.302 50 0 IKAALO COc1cccc([C@H]2CCCC[N@@H+]2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c1 ZINC000012465576 524175460 /nfs/dbraw/zinc/17/54/60/524175460.db2.gz WWPHNDFOQLLFME-HXUWFJFHSA-N 1 2 431.458 5.415 50 0 IKAALO COc1cccc([C@H]2CCCC[N@H+]2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c1 ZINC000012465576 524175469 /nfs/dbraw/zinc/17/54/69/524175469.db2.gz WWPHNDFOQLLFME-HXUWFJFHSA-N 1 2 431.458 5.415 50 0 IKAALO COc1cccc2c1OCCC[N@H+](Cc1nc(-c3ccc(C(F)(F)F)cc3)oc1C)C2 ZINC000012711615 524235131 /nfs/dbraw/zinc/23/51/31/524235131.db2.gz OYDSAQNYWNSOLR-UHFFFAOYSA-N 1 2 432.442 5.462 50 0 IKAALO COc1cccc2c1OCCC[N@@H+](Cc1nc(-c3ccc(C(F)(F)F)cc3)oc1C)C2 ZINC000012711615 524235140 /nfs/dbraw/zinc/23/51/40/524235140.db2.gz OYDSAQNYWNSOLR-UHFFFAOYSA-N 1 2 432.442 5.462 50 0 IKAALO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022772572 524274603 /nfs/dbraw/zinc/27/46/03/524274603.db2.gz KFAVMPTWYGEZDS-YYVWFHOOSA-N 1 2 425.576 5.012 50 0 IKAALO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022772572 524274607 /nfs/dbraw/zinc/27/46/07/524274607.db2.gz KFAVMPTWYGEZDS-YYVWFHOOSA-N 1 2 425.576 5.012 50 0 IKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)c(C)c1 ZINC000021357382 524323856 /nfs/dbraw/zinc/32/38/56/524323856.db2.gz NLHJUHSYAMYYCT-UHFFFAOYSA-N 1 2 433.577 5.085 50 0 IKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccccc2CCc2[nH+]c3ccccc3n2C)cc1C ZINC000021357166 524326988 /nfs/dbraw/zinc/32/69/88/524326988.db2.gz PREGPRIATVYFDM-UHFFFAOYSA-N 1 2 433.577 5.085 50 0 IKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)CCC(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022634896 524445254 /nfs/dbraw/zinc/44/52/54/524445254.db2.gz AFXHFKQSTHLYQQ-VWLOTQADSA-N 1 2 443.031 5.487 50 0 IKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022637038 524446359 /nfs/dbraw/zinc/44/63/59/524446359.db2.gz YQUWNMQHMJSORE-DEOSSOPVSA-N 1 2 443.031 5.487 50 0 IKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)c1 ZINC000021159919 524492601 /nfs/dbraw/zinc/49/26/01/524492601.db2.gz YSXIBPYGXLUYRA-ZJSXRUAMSA-N 1 2 444.623 5.304 50 0 IKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H]3CCCC[C@@H]3C)CC2)c1 ZINC000021159916 524493031 /nfs/dbraw/zinc/49/30/31/524493031.db2.gz YSXIBPYGXLUYRA-URXFXBBRSA-N 1 2 444.623 5.304 50 0 IKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC3CCCCC3)CC2)c1 ZINC000021159988 524493628 /nfs/dbraw/zinc/49/36/28/524493628.db2.gz QRTJBGOMBXCMIH-UHFFFAOYSA-N 1 2 430.596 5.058 50 0 IKAALO Cc1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)c1C ZINC000020988687 524561315 /nfs/dbraw/zinc/56/13/15/524561315.db2.gz RPOYCEIOORIWBD-RUZDIDTESA-N 1 2 442.538 5.404 50 0 IKAALO COc1ccccc1OC1CC[NH+](Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)CC1 ZINC000012754328 524655425 /nfs/dbraw/zinc/65/54/25/524655425.db2.gz TVYQJRXHUUKVKX-UHFFFAOYSA-N 1 2 447.579 5.290 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)Cc4cccc(OC)c4)ccc3[nH+]2)cc1 ZINC000020532795 524712507 /nfs/dbraw/zinc/71/25/07/524712507.db2.gz WFOPJDKPNSSTEE-UHFFFAOYSA-N 1 2 427.504 5.485 50 0 IKAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)Nc2ccccc2Cc2ccccc2)c1 ZINC000012581576 524914285 /nfs/dbraw/zinc/91/42/85/524914285.db2.gz BFXGLIWVJMDFMX-RUZDIDTESA-N 1 2 430.548 5.070 50 0 IKAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)Nc2ccccc2Cc2ccccc2)c1 ZINC000012581576 524914296 /nfs/dbraw/zinc/91/42/96/524914296.db2.gz BFXGLIWVJMDFMX-RUZDIDTESA-N 1 2 430.548 5.070 50 0 IKAALO Cc1cccc2[nH+]c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(Nc3ccccc3)n21 ZINC000035606584 524973574 /nfs/dbraw/zinc/97/35/74/524973574.db2.gz IPGQBKKHOIQAGO-UHFFFAOYSA-N 1 2 427.592 7.354 50 0 IKAALO C[C@H](NC(=O)Cn1c2ccccc2[nH+]c1NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000012528791 524994304 /nfs/dbraw/zinc/99/43/04/524994304.db2.gz HEWXTNDLFITSOH-DLHGZHJBSA-N 1 2 442.607 5.370 50 0 IKAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@H+](C)Cc1cccc(C(F)(F)F)c1 ZINC000022077942 525038440 /nfs/dbraw/zinc/03/84/40/525038440.db2.gz BAXBPOVWBAIAFP-JOCHJYFZSA-N 1 2 437.469 5.211 50 0 IKAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@@H+](C)Cc1cccc(C(F)(F)F)c1 ZINC000022077942 525038450 /nfs/dbraw/zinc/03/84/50/525038450.db2.gz BAXBPOVWBAIAFP-JOCHJYFZSA-N 1 2 437.469 5.211 50 0 IKAALO Cc1ccc(NC(=O)N2CCC[N@H+](Cc3nc4cc(Cl)ccc4o3)CC2)cc1Cl ZINC000021155727 525123276 /nfs/dbraw/zinc/12/32/76/525123276.db2.gz BVLQLAGVLTVFIY-UHFFFAOYSA-N 1 2 433.339 5.183 50 0 IKAALO Cc1ccc(NC(=O)N2CCC[N@@H+](Cc3nc4cc(Cl)ccc4o3)CC2)cc1Cl ZINC000021155727 525123289 /nfs/dbraw/zinc/12/32/89/525123289.db2.gz BVLQLAGVLTVFIY-UHFFFAOYSA-N 1 2 433.339 5.183 50 0 IKAALO C[C@@H](NC(=O)Cn1c2ccccc2[nH+]c1NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000012528790 525141257 /nfs/dbraw/zinc/14/12/57/525141257.db2.gz HEWXTNDLFITSOH-FRYXCQQQSA-N 1 2 442.607 5.370 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000021160047 525209981 /nfs/dbraw/zinc/20/99/81/525209981.db2.gz NHLDSCPSFKIEKS-OYRHEFFESA-N 1 2 444.623 5.114 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 ZINC000021160138 525212337 /nfs/dbraw/zinc/21/23/37/525212337.db2.gz LBOPTJXOWGICCU-UHFFFAOYSA-N 1 2 442.538 5.387 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(C)[nH+]2)cc1 ZINC000021794565 525323261 /nfs/dbraw/zinc/32/32/61/525323261.db2.gz ALZMTEFEPBFDSW-UHFFFAOYSA-N 1 2 427.483 5.972 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)[nH+]c(C)n2)cc1 ZINC000021794565 525323271 /nfs/dbraw/zinc/32/32/71/525323271.db2.gz ALZMTEFEPBFDSW-UHFFFAOYSA-N 1 2 427.483 5.972 50 0 IKAALO Cc1[nH]c2cc(C)ccc2c1C(=O)[C@H](C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035190158 525420626 /nfs/dbraw/zinc/42/06/26/525420626.db2.gz PJISJAACZDCYRU-KRWDZBQOSA-N 1 2 429.486 5.197 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3ccc(C)cc3)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805811 525431379 /nfs/dbraw/zinc/43/13/79/525431379.db2.gz ILXXXTUCUSUBRF-HHHXNRCGSA-N 1 2 447.542 6.029 50 0 IKAALO Cc1[nH]c2ccccc2c1C(=O)C[NH+](CCC(C)C)CC(=O)c1c(C)[nH]c2ccccc21 ZINC000035535117 525433663 /nfs/dbraw/zinc/43/36/63/525433663.db2.gz CKQYODYDVMLAKX-UHFFFAOYSA-N 1 2 429.564 5.680 50 0 IKAALO C[C@@H]([NH2+][C@@H](c1nnc(-c2ccccc2)o1)c1ccc(Br)cc1)c1ccccc1 ZINC000021367032 525631291 /nfs/dbraw/zinc/63/12/91/525631291.db2.gz PSSFRUUBWKMUPP-IIBYNOLFSA-N 1 2 434.337 5.939 50 0 IKAALO Cc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)C[N@@H+]3CCc4ccccc4C3)n2)cc1 ZINC000021659476 525714063 /nfs/dbraw/zinc/71/40/63/525714063.db2.gz NDHLMQKCNHJQFO-UHFFFAOYSA-N 1 2 434.543 5.116 50 0 IKAALO Cc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)C[N@H+]3CCc4ccccc4C3)n2)cc1 ZINC000021659476 525714072 /nfs/dbraw/zinc/71/40/72/525714072.db2.gz NDHLMQKCNHJQFO-UHFFFAOYSA-N 1 2 434.543 5.116 50 0 IKAALO COc1cccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)c1 ZINC000021794549 525833221 /nfs/dbraw/zinc/83/32/21/525833221.db2.gz DSTQLWWSZRPFDV-UHFFFAOYSA-N 1 2 439.519 5.842 50 0 IKAALO COc1cccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)c1 ZINC000021794549 525833231 /nfs/dbraw/zinc/83/32/31/525833231.db2.gz DSTQLWWSZRPFDV-UHFFFAOYSA-N 1 2 439.519 5.842 50 0 IKAALO Cc1ccsc1C[N@@H+](C)Cc1nnc(SCc2ccccc2C)n1C[C@H]1CCCO1 ZINC000012155257 525837904 /nfs/dbraw/zinc/83/79/04/525837904.db2.gz SRCMIBKSBRJSIM-HXUWFJFHSA-N 1 2 442.654 5.060 50 0 IKAALO Cc1ccsc1C[N@H+](C)Cc1nnc(SCc2ccccc2C)n1C[C@H]1CCCO1 ZINC000012155257 525837915 /nfs/dbraw/zinc/83/79/15/525837915.db2.gz SRCMIBKSBRJSIM-HXUWFJFHSA-N 1 2 442.654 5.060 50 0 IKAALO Cc1ccc([C@H](NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)c2cccs2)cc1 ZINC000012797259 525963637 /nfs/dbraw/zinc/96/36/37/525963637.db2.gz YXCSJRYPCIVNJA-RDPSFJRHSA-N 1 2 440.634 5.005 50 0 IKAALO Cc1ccc([C@H](NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)c2cccs2)cc1 ZINC000012797259 525963645 /nfs/dbraw/zinc/96/36/45/525963645.db2.gz YXCSJRYPCIVNJA-RDPSFJRHSA-N 1 2 440.634 5.005 50 0 IKAALO CSc1ccc(C[N@H+](C)Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)cc1 ZINC000022024818 525987126 /nfs/dbraw/zinc/98/71/26/525987126.db2.gz PZYZDXRYAZTPMH-UHFFFAOYSA-N 1 2 425.554 5.145 50 0 IKAALO CSc1ccc(C[N@@H+](C)Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)cc1 ZINC000022024818 525987135 /nfs/dbraw/zinc/98/71/35/525987135.db2.gz PZYZDXRYAZTPMH-UHFFFAOYSA-N 1 2 425.554 5.145 50 0 IKAALO Cc1cc(-c2nn(-c3ccccc3F)cc2C[N@@H+](C)[C@H](C)c2nccs2)c(C)s1 ZINC000012701738 526057585 /nfs/dbraw/zinc/05/75/85/526057585.db2.gz IDRQBBMWSPHQEH-OAHLLOKOSA-N 1 2 426.586 6.006 50 0 IKAALO Cc1cc(-c2nn(-c3ccccc3F)cc2C[N@H+](C)[C@H](C)c2nccs2)c(C)s1 ZINC000012701738 526057594 /nfs/dbraw/zinc/05/75/94/526057594.db2.gz IDRQBBMWSPHQEH-OAHLLOKOSA-N 1 2 426.586 6.006 50 0 IKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2cccc(C(F)(F)F)c2)CC(C)C)cc1 ZINC000035979932 526076282 /nfs/dbraw/zinc/07/62/82/526076282.db2.gz GAYFBBLVDPJQIT-UHFFFAOYSA-N 1 2 429.486 5.557 50 0 IKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)c(Cl)c2)CC2CC2)cc1 ZINC000035979821 526077307 /nfs/dbraw/zinc/07/73/07/526077307.db2.gz WFJTZOWQMJXZEH-UHFFFAOYSA-N 1 2 428.363 5.599 50 0 IKAALO C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000035355111 526175542 /nfs/dbraw/zinc/17/55/42/526175542.db2.gz KRMHTMWWLANUCO-XDHUDOTRSA-N 1 2 447.629 5.525 50 0 IKAALO C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000035355111 526175548 /nfs/dbraw/zinc/17/55/48/526175548.db2.gz KRMHTMWWLANUCO-XDHUDOTRSA-N 1 2 447.629 5.525 50 0 IKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)c2cccc(Cl)c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012557985 526189201 /nfs/dbraw/zinc/18/92/01/526189201.db2.gz AELIIVQRFVIIDR-KGLIPLIRSA-N 1 2 432.952 5.046 50 0 IKAALO Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3ccco3)c(N(C)C)[nH+]c2c1 ZINC000012449875 526229254 /nfs/dbraw/zinc/22/92/54/526229254.db2.gz FWSZCPUIJDACNI-UHFFFAOYSA-N 1 2 431.511 5.226 50 0 IKAALO C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021161985 526256413 /nfs/dbraw/zinc/25/64/13/526256413.db2.gz QKLFCQZCEIIPEH-CVDCTZTESA-N 1 2 448.586 5.135 50 0 IKAALO Fc1ccc([C@@H](c2nnc(-c3ccccc3)o2)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000020602827 526363695 /nfs/dbraw/zinc/36/36/95/526363695.db2.gz NFGBPLCEYQKOQY-QHCPKHFHSA-N 1 2 448.929 5.441 50 0 IKAALO Fc1ccccc1N1CC[NH+]([C@@H](c2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)CC1 ZINC000021538432 526413883 /nfs/dbraw/zinc/41/38/83/526413883.db2.gz CUUGDCDPPHHIKA-HSZRJFAPSA-N 1 2 448.929 5.441 50 0 IKAALO O=C(OCc1ccccc1)[C@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000035643956 526426728 /nfs/dbraw/zinc/42/67/28/526426728.db2.gz XOAGXYJGAZOTAA-LJAQVGFWSA-N 1 2 435.567 6.044 50 0 in-vitro IKAALO O=C(CCSCc1cn2ccccc2[nH+]1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000012735490 526539600 /nfs/dbraw/zinc/53/96/00/526539600.db2.gz YWRJRRGUQWFFQG-QFIPXVFZSA-N 1 2 425.554 5.064 50 0 IKAALO O=C(CCSCc1cn2ccccc2[nH+]1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000012735486 526540123 /nfs/dbraw/zinc/54/01/23/526540123.db2.gz YWRJRRGUQWFFQG-JOCHJYFZSA-N 1 2 425.554 5.064 50 0 IKAALO Cc1nc(-c2ccsc2)sc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000021631568 526620233 /nfs/dbraw/zinc/62/02/33/526620233.db2.gz AVKBRDLXGIWOBB-INIZCTEOSA-N 1 2 428.970 5.086 50 0 IKAALO Cc1nc(-c2ccsc2)sc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000021631573 526620375 /nfs/dbraw/zinc/62/03/75/526620375.db2.gz AVKBRDLXGIWOBB-MRXNPFEDSA-N 1 2 428.970 5.086 50 0 IKAALO O=C(c1cc2ccccc2s1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000012375986 526642736 /nfs/dbraw/zinc/64/27/36/526642736.db2.gz SPARADHATUHZAM-VWLOTQADSA-N 1 2 447.003 6.102 50 0 IKAALO O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NCc1cn2cc(Cl)ccc2[nH+]1 ZINC000012507711 526658152 /nfs/dbraw/zinc/65/81/52/526658152.db2.gz PMIUJPBETQVADT-UHFFFAOYSA-N 1 2 449.725 5.199 50 0 IKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)CC1CC1 ZINC000035979824 526676215 /nfs/dbraw/zinc/67/62/15/526676215.db2.gz DDGBBSHWNVRDRK-UHFFFAOYSA-N 1 2 448.781 5.944 50 0 IKAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000012756445 526701927 /nfs/dbraw/zinc/70/19/27/526701927.db2.gz WSNZJJVSLWHNNM-CQSZACIVSA-N 1 2 432.895 5.040 50 0 IKAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000012756445 526701932 /nfs/dbraw/zinc/70/19/32/526701932.db2.gz WSNZJJVSLWHNNM-CQSZACIVSA-N 1 2 432.895 5.040 50 0 IKAALO Cc1nc(CSc2ccc(C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2)cs1 ZINC000012547235 526915283 /nfs/dbraw/zinc/91/52/83/526915283.db2.gz WLDYRULOTWOUAO-INIZCTEOSA-N 1 2 434.590 5.421 50 0 IKAALO Cc1nc([C@H](C)[N@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)c(C)s1 ZINC000012714590 527057415 /nfs/dbraw/zinc/05/74/15/527057415.db2.gz LOXNPDQAPUGWRC-INIZCTEOSA-N 1 2 446.576 5.534 50 0 IKAALO Cc1nc([C@H](C)[N@@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)c(C)s1 ZINC000012714590 527057419 /nfs/dbraw/zinc/05/74/19/527057419.db2.gz LOXNPDQAPUGWRC-INIZCTEOSA-N 1 2 446.576 5.534 50 0 IKAALO Cn1c(C[NH2+][C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)nc2ccccc21 ZINC000012506992 527062481 /nfs/dbraw/zinc/06/24/81/527062481.db2.gz DHOWYTAKIWCGKE-JOCHJYFZSA-N 1 2 438.453 5.062 50 0 IKAALO O=C(NC1CCCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162301 527519613 /nfs/dbraw/zinc/51/96/13/527519613.db2.gz LDEQPIUGGKLCMF-UHFFFAOYSA-N 1 2 448.586 5.279 50 0 IKAALO FC(F)(F)c1ccc([C@H]2[C@@H]3C(=NN2c2cc(Cl)ccc2Cl)C2CC[NH+]3CC2)cc1 ZINC000020458367 527684458 /nfs/dbraw/zinc/68/44/58/527684458.db2.gz HPZOIPIGTUOSOD-PMACEKPBSA-N 1 2 440.296 6.024 50 0 IKAALO Clc1ccc(-c2cs/c(=N\c3ccccc3)n2CC[NH+]2CCOCC2)c(Cl)c1 ZINC000000704257 555544310 /nfs/dbraw/zinc/54/43/10/555544310.db2.gz SMIZFYBONRWABS-FLFQWRMESA-N 1 2 434.392 5.088 50 0 IKAALO S=c1n(C[NH+]2CCCC2)nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1 ZINC000000716246 555548671 /nfs/dbraw/zinc/54/86/71/555548671.db2.gz UWYFYRYWVIYUSC-UHFFFAOYSA-N 1 2 448.636 6.083 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000001068685 555619950 /nfs/dbraw/zinc/61/99/50/555619950.db2.gz JYJCLAIKRCNNQV-XMMPIXPASA-N 1 2 442.950 6.234 50 0 IKAALO Clc1ccc([C@H](Cn2cc[nH+]c2)OCc2csc3c2cccc3Cl)c(Cl)c1 ZINC000002016037 555727694 /nfs/dbraw/zinc/72/76/94/555727694.db2.gz JLGKQTAYUIMGRK-IBGZPJMESA-N 1 2 437.779 7.016 50 0 fda IKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1ccccc1Cl ZINC000002253760 555762531 /nfs/dbraw/zinc/76/25/31/555762531.db2.gz NGXMDLYUDFURFW-PKTZIBPZSA-N 1 2 430.870 5.283 50 0 IKAALO Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002252978 555762594 /nfs/dbraw/zinc/76/25/94/555762594.db2.gz HVIDBYNCYALGIW-FCHUYYIVSA-N 1 2 432.936 5.514 50 0 IKAALO CCN(CC)c1ccc(Nc2nc(Cl)nc(Nc3ccc([NH+](CC)CC)cc3)n2)cc1 ZINC000002292308 555766309 /nfs/dbraw/zinc/76/63/09/555766309.db2.gz NMUILEBEYVXUPA-UHFFFAOYSA-N 1 2 439.995 5.705 50 0 IKAALO Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002509450 555785089 /nfs/dbraw/zinc/78/50/89/555785089.db2.gz VWQIASPGQISLOM-PKTZIBPZSA-N 1 2 448.860 5.422 50 0 IKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)s1 ZINC000034670244 555792789 /nfs/dbraw/zinc/79/27/89/555792789.db2.gz KIBMMQMALCBNRH-UHFFFAOYSA-N 1 2 431.602 5.953 50 0 IKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)s1 ZINC000034670244 555792791 /nfs/dbraw/zinc/79/27/91/555792791.db2.gz KIBMMQMALCBNRH-UHFFFAOYSA-N 1 2 431.602 5.953 50 0 IKAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C)cc2)CC3)cc1 ZINC000034755628 555900783 /nfs/dbraw/zinc/90/07/83/555900783.db2.gz BDQRHGUFDJAQKD-UHFFFAOYSA-N 1 2 444.579 5.135 50 0 IKAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C)cc2)CC3)cc1 ZINC000034755628 555900785 /nfs/dbraw/zinc/90/07/85/555900785.db2.gz BDQRHGUFDJAQKD-UHFFFAOYSA-N 1 2 444.579 5.135 50 0 IKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3CCc3ccccc3)CC2)cc1 ZINC000034910084 555923047 /nfs/dbraw/zinc/92/30/47/555923047.db2.gz MDJZEVZUXGWPAD-UHFFFAOYSA-N 1 2 438.575 5.443 50 0 IKAALO O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000004481207 555996985 /nfs/dbraw/zinc/99/69/85/555996985.db2.gz QGUOCZRZNROPNW-UHFFFAOYSA-N 1 2 445.844 5.164 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)Cc3ccccc3Br)ccc2[nH+]1 ZINC000004757339 556009733 /nfs/dbraw/zinc/00/97/33/556009733.db2.gz ITESQGHQWYIDPR-UHFFFAOYSA-N 1 2 426.358 5.333 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2Cl)c(C)c1 ZINC000004768024 556010925 /nfs/dbraw/zinc/01/09/25/556010925.db2.gz RNNLUXYGFGJPBC-DEOSSOPVSA-N 1 2 442.950 6.234 50 0 IKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)NC(C)C)c2)[nH+]1 ZINC000006765337 556103675 /nfs/dbraw/zinc/10/36/75/556103675.db2.gz CULZZQNRXVEBFL-UHFFFAOYSA-N 1 2 426.630 5.238 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1Cl ZINC000002714143 556129418 /nfs/dbraw/zinc/12/94/18/556129418.db2.gz OTUMYRVXIOGITJ-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2cccc(F)c2)cc1Cl ZINC000002714229 556129523 /nfs/dbraw/zinc/12/95/23/556129523.db2.gz MIRRTXWIYRNTCM-UHFFFAOYSA-N 1 2 428.898 6.932 50 0 IKAALO Cc1cc(C)cc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)c1 ZINC000002714226 556129575 /nfs/dbraw/zinc/12/95/75/556129575.db2.gz ZQFGRDZATJZVCE-UHFFFAOYSA-N 1 2 438.962 7.410 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(F)cc1 ZINC000008746520 556209688 /nfs/dbraw/zinc/20/96/88/556209688.db2.gz NXROUZBADIHNLT-HXUWFJFHSA-N 1 2 443.400 5.357 50 0 IKAALO S=c1n(C[N@@H+]2CC[C@H](c3ccccc3)C2)nc(Cc2ccccc2)n1-c1ccccc1 ZINC000008815711 556217086 /nfs/dbraw/zinc/21/70/86/556217086.db2.gz YZOMUNVLYWOKIS-QHCPKHFHSA-N 1 2 426.589 5.441 50 0 IKAALO S=c1n(C[N@H+]2CC[C@H](c3ccccc3)C2)nc(Cc2ccccc2)n1-c1ccccc1 ZINC000008815711 556217088 /nfs/dbraw/zinc/21/70/88/556217088.db2.gz YZOMUNVLYWOKIS-QHCPKHFHSA-N 1 2 426.589 5.441 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009288237 556272834 /nfs/dbraw/zinc/27/28/34/556272834.db2.gz TUHCLXGIDDEWGP-SANMLTNESA-N 1 2 436.559 6.396 50 0 IKAALO CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C(C)C)cc2)n2c3ccccc3[nH+]c2N1 ZINC000009289253 556273767 /nfs/dbraw/zinc/27/37/67/556273767.db2.gz QHLCJTMZAPDBOC-RUZDIDTESA-N 1 2 440.522 6.226 50 0 IKAALO Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000009462231 556293306 /nfs/dbraw/zinc/29/33/06/556293306.db2.gz VWQIASPGQISLOM-XZOQPEGZSA-N 1 2 448.860 5.422 50 0 IKAALO CC(C)c1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cccc3ccccc32)cc1 ZINC000013728110 556294209 /nfs/dbraw/zinc/29/42/09/556294209.db2.gz OOIDIBLGEICQBM-UHFFFAOYSA-N 1 2 447.648 5.494 50 0 IKAALO COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000010060179 556324459 /nfs/dbraw/zinc/32/44/59/556324459.db2.gz QPBADGMFHNMSAE-QHCPKHFHSA-N 1 2 428.467 5.112 50 0 IKAALO O=C(c1ccccc1-c1[nH]cc[nH+]1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccc1F ZINC000011753992 556348819 /nfs/dbraw/zinc/34/88/19/556348819.db2.gz VULYHADMXLXPDI-VWLOTQADSA-N 1 2 436.490 5.485 50 0 IKAALO COc1ccc2[nH]c(CCN(C)C(=O)c3ccc4nc(C5CCCCC5)oc4c3)[nH+]c2c1 ZINC000011818685 556360402 /nfs/dbraw/zinc/36/04/02/556360402.db2.gz RAQOYHGRRGAOHD-UHFFFAOYSA-N 1 2 432.524 5.075 50 0 IKAALO CC(C)[N@@H+](Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)Cc1nccn1C ZINC000011819599 556361542 /nfs/dbraw/zinc/36/15/42/556361542.db2.gz VTUDDDNJMREVMM-UHFFFAOYSA-N 1 2 439.563 5.489 50 0 IKAALO CC(C)[N@H+](Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)Cc1nccn1C ZINC000011819599 556361544 /nfs/dbraw/zinc/36/15/44/556361544.db2.gz VTUDDDNJMREVMM-UHFFFAOYSA-N 1 2 439.563 5.489 50 0 IKAALO Cc1cccc2sc(N(Cc3ccccc3)C(=O)C[N@H+]3CCC[C@@H]3c3cccn3C)nc21 ZINC000014129519 556374590 /nfs/dbraw/zinc/37/45/90/556374590.db2.gz GWSWFZFLHGCHMV-JOCHJYFZSA-N 1 2 444.604 5.314 50 0 IKAALO Cc1cccc2sc(N(Cc3ccccc3)C(=O)C[N@@H+]3CCC[C@@H]3c3cccn3C)nc21 ZINC000014129519 556374593 /nfs/dbraw/zinc/37/45/93/556374593.db2.gz GWSWFZFLHGCHMV-JOCHJYFZSA-N 1 2 444.604 5.314 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1cc(-c3cccs3)on1)CC2 ZINC000014184943 556385200 /nfs/dbraw/zinc/38/52/00/556385200.db2.gz PDEGQXCHTCVOJV-QHCPKHFHSA-N 1 2 438.574 5.630 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1cc(-c3cccs3)on1)CC2 ZINC000014184943 556385203 /nfs/dbraw/zinc/38/52/03/556385203.db2.gz PDEGQXCHTCVOJV-QHCPKHFHSA-N 1 2 438.574 5.630 50 0 IKAALO Cc1nc(NCc2ccc3c(c2)CCO3)sc1-c1ccn(CCCc2cccc(C)[nH+]2)n1 ZINC000012035211 556389416 /nfs/dbraw/zinc/38/94/16/556389416.db2.gz YDAKDWKSEYWIQR-UHFFFAOYSA-N 1 2 445.592 5.198 50 0 IKAALO CC[C@@H](C)[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2ccccc2nc1Cl ZINC000013029074 556441937 /nfs/dbraw/zinc/44/19/37/556441937.db2.gz NWMNJUMUNJOGTE-OAHLLOKOSA-N 1 2 449.904 6.146 50 0 IKAALO CC[C@@H](C)[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2ccccc2nc1Cl ZINC000013029074 556441941 /nfs/dbraw/zinc/44/19/41/556441941.db2.gz NWMNJUMUNJOGTE-OAHLLOKOSA-N 1 2 449.904 6.146 50 0 IKAALO CC[NH+](CC)[C@H](CNC(=O)c1cc(=O)c2cc(Cl)c(C)cc2o1)c1ccccc1Cl ZINC000028288907 556448556 /nfs/dbraw/zinc/44/85/56/556448556.db2.gz PUIWUCSSINPMEQ-LJQANCHMSA-N 1 2 447.362 5.221 50 0 IKAALO CC[NH+](CC)[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)c(C)cc2o1)c1ccccc1Cl ZINC000028288904 556448622 /nfs/dbraw/zinc/44/86/22/556448622.db2.gz PUIWUCSSINPMEQ-IBGZPJMESA-N 1 2 447.362 5.221 50 0 IKAALO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000028288953 556448941 /nfs/dbraw/zinc/44/89/41/556448941.db2.gz JHAYAKJCBSUBBK-LJQANCHMSA-N 1 2 445.346 5.057 50 0 IKAALO Cc1cc(C)c2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCCC3)cc(=O)c2c1 ZINC000028289012 556448958 /nfs/dbraw/zinc/44/89/58/556448958.db2.gz GRNASWDDIHBRKY-NRFANRHFSA-N 1 2 438.955 5.020 50 0 IKAALO O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000028288956 556448975 /nfs/dbraw/zinc/44/89/75/556448975.db2.gz JHAYAKJCBSUBBK-IBGZPJMESA-N 1 2 445.346 5.057 50 0 IKAALO Cc1cccn2cc(COc3ccc(C(=O)Nc4nc5c(s4)C[C@H](C)CC5)cc3)[nH+]c12 ZINC000014847110 556449871 /nfs/dbraw/zinc/44/98/71/556449871.db2.gz WTLBUTLIAPGEHC-OAHLLOKOSA-N 1 2 432.549 5.055 50 0 IKAALO C[N@@H+](Cc1ccccc1)Cn1nc(Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=S ZINC000013063494 556452103 /nfs/dbraw/zinc/45/21/03/556452103.db2.gz KXPGACLZHZDSLC-UHFFFAOYSA-N 1 2 434.996 5.737 50 0 IKAALO C[N@H+](Cc1ccccc1)Cn1nc(Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=S ZINC000013063494 556452107 /nfs/dbraw/zinc/45/21/07/556452107.db2.gz KXPGACLZHZDSLC-UHFFFAOYSA-N 1 2 434.996 5.737 50 0 IKAALO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccco2)Cc2ccc(Cl)cc2Cl)cc1 ZINC000028580889 556456744 /nfs/dbraw/zinc/45/67/44/556456744.db2.gz QKGSUDDSUDWAHB-GOSISDBHSA-N 1 2 436.335 5.037 50 0 IKAALO COc1ccc(OC[C@H](O)C[N@@H+](Cc2ccco2)Cc2ccc(Cl)cc2Cl)cc1 ZINC000028580889 556456745 /nfs/dbraw/zinc/45/67/45/556456745.db2.gz QKGSUDDSUDWAHB-GOSISDBHSA-N 1 2 436.335 5.037 50 0 IKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@H+](C)Cc1nc(-c2ccc(C)cc2)no1 ZINC000028730225 556459790 /nfs/dbraw/zinc/45/97/90/556459790.db2.gz UYUGHIKDWLCEDL-UHFFFAOYSA-N 1 2 435.959 5.192 50 0 IKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@@H+](C)Cc1nc(-c2ccc(C)cc2)no1 ZINC000028730225 556459794 /nfs/dbraw/zinc/45/97/94/556459794.db2.gz UYUGHIKDWLCEDL-UHFFFAOYSA-N 1 2 435.959 5.192 50 0 IKAALO COCc1c(C(=O)Nc2ccc3c(c2)[nH+]c(C)n3-c2ccccc2)sc2cccc(F)c21 ZINC000013108094 556461699 /nfs/dbraw/zinc/46/16/99/556461699.db2.gz IYBQOMCZKHAVJO-UHFFFAOYSA-N 1 2 445.519 6.086 50 0 IKAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c1 ZINC000013128143 556477484 /nfs/dbraw/zinc/47/74/84/556477484.db2.gz WUSKQRVBLGGRQD-HXUWFJFHSA-N 1 2 447.560 5.006 50 0 IKAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c1 ZINC000013128143 556477486 /nfs/dbraw/zinc/47/74/86/556477486.db2.gz WUSKQRVBLGGRQD-HXUWFJFHSA-N 1 2 447.560 5.006 50 0 IKAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000013152804 556492677 /nfs/dbraw/zinc/49/26/77/556492677.db2.gz LAUOUSAZTZOGMR-UHFFFAOYSA-N 1 2 431.319 5.338 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Oc3ccc4c5c(c(=O)oc4c3)CCC5)c2c1C ZINC000015163406 556507214 /nfs/dbraw/zinc/50/72/14/556507214.db2.gz MPONYCNOZZKCQS-UHFFFAOYSA-N 1 2 447.560 5.291 50 0 IKAALO FC(F)(F)Oc1ccc([C@@H]2c3ccsc3CC[N@H+]2Cc2nc3ccccc3s2)cc1 ZINC000013465503 556507180 /nfs/dbraw/zinc/50/71/80/556507180.db2.gz CRHQIMCBVKBMLC-OAQYLSRUSA-N 1 2 446.519 6.404 50 0 IKAALO FC(F)(F)Oc1ccc([C@@H]2c3ccsc3CC[N@@H+]2Cc2nc3ccccc3s2)cc1 ZINC000013465503 556507183 /nfs/dbraw/zinc/50/71/83/556507183.db2.gz CRHQIMCBVKBMLC-OAQYLSRUSA-N 1 2 446.519 6.404 50 0 IKAALO O=C(CCSCc1cn2ccccc2[nH+]1)N1CCCC[C@H]1c1nc2ccccc2s1 ZINC000030945592 556517242 /nfs/dbraw/zinc/51/72/42/556517242.db2.gz PJJYUQZKOVBWHV-IBGZPJMESA-N 1 2 436.606 5.321 50 0 IKAALO Cc1cc(N2CCC[C@H]2c2nc(-c3ccccc3)c(C(C)C)o2)nc(-c2ccncc2)[nH+]1 ZINC000072301738 556525723 /nfs/dbraw/zinc/52/57/23/556525723.db2.gz LOIUVZPGYRMAEX-NRFANRHFSA-N 1 2 425.536 5.967 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(C)c3C)cc1)=[NH+]CC2 ZINC000033642565 556566593 /nfs/dbraw/zinc/56/65/93/556566593.db2.gz ZZVPRTUKPYPCDK-UHFFFAOYSA-N 1 2 443.547 5.553 50 0 IKAALO Cc1c(C)n(-c2ccc(F)c(F)c2)c2nc[nH+]c(NCc3cccc(Br)c3)c12 ZINC000032960478 556568197 /nfs/dbraw/zinc/56/81/97/556568197.db2.gz HTFBGOYCJQSPJN-UHFFFAOYSA-N 1 2 443.295 5.690 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)[nH+]c2ccccc21 ZINC000032960795 556571034 /nfs/dbraw/zinc/57/10/34/556571034.db2.gz DKKZIHJALISGSS-UHFFFAOYSA-N 1 2 442.950 6.228 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)c3cc(-c4cccs4)[nH]n3)cc2)[nH+]c2ccccc21 ZINC000032960785 556571123 /nfs/dbraw/zinc/57/11/23/556571123.db2.gz UYPWBEIEUMHTQR-UHFFFAOYSA-N 1 2 441.560 5.545 50 0 IKAALO CC(=O)N(c1nc(C[N@H+](C2CC2)[C@@H]2CCCOc3cc(C)c(C)cc32)cs1)C1CC1 ZINC000072309433 556571502 /nfs/dbraw/zinc/57/15/02/556571502.db2.gz JJONUXMINOHGGJ-JOCHJYFZSA-N 1 2 425.598 5.154 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+](C2CC2)[C@@H]2CCCOc3cc(C)c(C)cc32)cs1)C1CC1 ZINC000072309433 556571505 /nfs/dbraw/zinc/57/15/05/556571505.db2.gz JJONUXMINOHGGJ-JOCHJYFZSA-N 1 2 425.598 5.154 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CCC[N@H+](Cc2coc4ccc(Cl)cc4c2=O)[C@H]3CCC1 ZINC000022078073 556577815 /nfs/dbraw/zinc/57/78/15/556577815.db2.gz DESGKTCCECPWDI-QHCPKHFHSA-N 1 2 432.951 5.993 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CCC[N@@H+](Cc2coc4ccc(Cl)cc4c2=O)[C@H]3CCC1 ZINC000022078073 556577824 /nfs/dbraw/zinc/57/78/24/556577824.db2.gz DESGKTCCECPWDI-QHCPKHFHSA-N 1 2 432.951 5.993 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](C[C@@H](O)COc2cc(C)ccc2C(C)C)[C@H]3CCC1 ZINC000016214267 556591378 /nfs/dbraw/zinc/59/13/78/556591378.db2.gz BYRLEBUQASPPDN-RLWLMLJZSA-N 1 2 432.608 5.514 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](C[C@@H](O)COc2cc(C)ccc2C(C)C)[C@H]3CCC1 ZINC000016214267 556591381 /nfs/dbraw/zinc/59/13/81/556591381.db2.gz BYRLEBUQASPPDN-RLWLMLJZSA-N 1 2 432.608 5.514 50 0 IKAALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)cc1 ZINC000038547009 556613931 /nfs/dbraw/zinc/61/39/31/556613931.db2.gz ZOTMIVMCPHRVEJ-JOCHJYFZSA-N 1 2 433.533 5.897 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1cccnc1)CCCC2)c1ccco1 ZINC000038547406 556614310 /nfs/dbraw/zinc/61/43/10/556614310.db2.gz NYLQLSWELHECOL-JOCHJYFZSA-N 1 2 430.533 5.464 50 0 IKAALO COc1ccc(Br)cc1C[N@@H+]1CCCn2c3ccc(C)cc3c3c2[C@@H]1CCC3 ZINC000016677759 556622861 /nfs/dbraw/zinc/62/28/61/556622861.db2.gz AZPFDHDHNHCSMK-QFIPXVFZSA-N 1 2 439.397 6.004 50 0 IKAALO COc1ccc(Br)cc1C[N@H+]1CCCn2c3ccc(C)cc3c3c2[C@@H]1CCC3 ZINC000016677759 556622862 /nfs/dbraw/zinc/62/28/62/556622862.db2.gz AZPFDHDHNHCSMK-QFIPXVFZSA-N 1 2 439.397 6.004 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3c4ccc(C)cc4c4c3[C@@H]2CCC4)cc1Br ZINC000016677763 556622869 /nfs/dbraw/zinc/62/28/69/556622869.db2.gz PZQUANBPMREISY-QFIPXVFZSA-N 1 2 439.397 6.004 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3c4ccc(C)cc4c4c3[C@@H]2CCC4)cc1Br ZINC000016677763 556622872 /nfs/dbraw/zinc/62/28/72/556622872.db2.gz PZQUANBPMREISY-QFIPXVFZSA-N 1 2 439.397 6.004 50 0 IKAALO C[C@@H](C(=O)c1ccccc1)[NH+]1CCC(N(C(=O)OCc2ccccc2)c2ccccc2)CC1 ZINC000016698270 556629159 /nfs/dbraw/zinc/62/91/59/556629159.db2.gz MFTMGXVFBCJAAM-QFIPXVFZSA-N 1 2 442.559 5.566 50 0 IKAALO CC[C@@H](C)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000017096142 556659973 /nfs/dbraw/zinc/65/99/73/556659973.db2.gz UCBQYMRLWNINSH-HXUWFJFHSA-N 1 2 428.642 5.004 50 0 IKAALO Cc1ccc(-n2c[nH+]c3cc(Nc4nnc(-c5ccccc5)c5ccccc45)ccc32)cc1 ZINC000017161307 556670796 /nfs/dbraw/zinc/67/07/96/556670796.db2.gz YWNMZWZNMICVDH-UHFFFAOYSA-N 1 2 427.511 6.688 50 0 IKAALO O=c1c2ccccc2c(-c2cccs2)nn1C[N@H+](C1CC1)[C@@H]1CCCc2ccccc21 ZINC000062581121 556685047 /nfs/dbraw/zinc/68/50/47/556685047.db2.gz XIZOYVKVDCZMFS-HSZRJFAPSA-N 1 2 427.573 5.625 50 0 IKAALO O=c1c2ccccc2c(-c2cccs2)nn1C[N@@H+](C1CC1)[C@@H]1CCCc2ccccc21 ZINC000062581121 556685050 /nfs/dbraw/zinc/68/50/50/556685050.db2.gz XIZOYVKVDCZMFS-HSZRJFAPSA-N 1 2 427.573 5.625 50 0 IKAALO Cc1ccc(Cl)cc1N1CCN(c2c(C(=O)N3CCCCC3)c[nH+]c3ccccc32)CC1 ZINC000072328380 556725520 /nfs/dbraw/zinc/72/55/20/556725520.db2.gz ZGJFMXWRNSBGCM-UHFFFAOYSA-N 1 2 448.998 5.149 50 0 IKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CC=C(c2ccccc2)CC1)N1CCCCC1 ZINC000072328385 556725585 /nfs/dbraw/zinc/72/55/85/556725585.db2.gz SOURIMCAXIBHFM-UHFFFAOYSA-N 1 2 431.967 5.808 50 0 IKAALO COc1ccc(CNc2c(C(=O)N3CCCCC3)c[nH+]c3ccc(Cl)cc32)cc1OC ZINC000072328464 556725824 /nfs/dbraw/zinc/72/58/24/556725824.db2.gz PASNAYQOPYZOLZ-UHFFFAOYSA-N 1 2 439.943 5.144 50 0 IKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1cccc(C(F)(F)F)c1)N1CCCCC1 ZINC000072328477 556725924 /nfs/dbraw/zinc/72/59/24/556725924.db2.gz RXTJNLMEMQFUJD-UHFFFAOYSA-N 1 2 447.888 6.145 50 0 IKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1NCc1cccc(C(F)(F)F)c1 ZINC000072328538 556726152 /nfs/dbraw/zinc/72/61/52/556726152.db2.gz WRLAORPKHSUZDW-UHFFFAOYSA-N 1 2 435.877 6.001 50 0 IKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c(OC)c1 ZINC000055074246 556733938 /nfs/dbraw/zinc/73/39/38/556733938.db2.gz VGWXZBOZHXPXOR-UHFFFAOYSA-N 1 2 425.550 5.144 50 0 IKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c(OC)c1 ZINC000055074246 556733940 /nfs/dbraw/zinc/73/39/40/556733940.db2.gz VGWXZBOZHXPXOR-UHFFFAOYSA-N 1 2 425.550 5.144 50 0 IKAALO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2ccc(C(C)C)cc2)cc1 ZINC000019330082 556736421 /nfs/dbraw/zinc/73/64/21/556736421.db2.gz ZCSBSFFQOXOJGZ-UHFFFAOYSA-N 1 2 444.619 6.234 50 0 IKAALO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2ccc(C(C)C)cc2)cc1 ZINC000019330082 556736423 /nfs/dbraw/zinc/73/64/23/556736423.db2.gz ZCSBSFFQOXOJGZ-UHFFFAOYSA-N 1 2 444.619 6.234 50 0 IKAALO c1ccc(COc2ccc(C3N(Cc4ccccc4)CC[N@@H+]3Cc3ccccc3)cc2)cc1 ZINC000019330155 556736545 /nfs/dbraw/zinc/73/65/45/556736545.db2.gz OLJLIOBDYHUZTQ-UHFFFAOYSA-N 1 2 434.583 6.282 50 0 IKAALO c1ccc(COc2ccc(C3N(Cc4ccccc4)CC[N@H+]3Cc3ccccc3)cc2)cc1 ZINC000019330155 556736549 /nfs/dbraw/zinc/73/65/49/556736549.db2.gz OLJLIOBDYHUZTQ-UHFFFAOYSA-N 1 2 434.583 6.282 50 0 IKAALO COc1cc(C)c(-c2nc(C[NH+]3CCN(c4nc5ccccc5s4)CC3)c(C)o2)cc1C ZINC000055183293 556737322 /nfs/dbraw/zinc/73/73/22/556737322.db2.gz MCQTZGSNKONBEE-UHFFFAOYSA-N 1 2 448.592 5.207 50 0 IKAALO C[N@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccccc1 ZINC000055254001 556738882 /nfs/dbraw/zinc/73/88/82/556738882.db2.gz XXQGSPHLIWXHBB-UHFFFAOYSA-N 1 2 435.984 5.240 50 0 IKAALO C[N@@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccccc1 ZINC000055254001 556738883 /nfs/dbraw/zinc/73/88/83/556738883.db2.gz XXQGSPHLIWXHBB-UHFFFAOYSA-N 1 2 435.984 5.240 50 0 IKAALO Clc1ccc(C[NH+]2CCN(c3ncnc4sc5c(c43)CCCC5)CC2)c(Cl)c1 ZINC000055250659 556738942 /nfs/dbraw/zinc/73/89/42/556738942.db2.gz VPHYSHCDPKMOCA-UHFFFAOYSA-N 1 2 433.408 5.199 50 0 IKAALO Cc1sc2nc(SCc3[nH+]ccn3CC(F)(F)F)n(C3CCCC3)c(=O)c2c1C ZINC000058297758 556778265 /nfs/dbraw/zinc/77/82/65/556778265.db2.gz GZIBUDFQPPRRTO-UHFFFAOYSA-N 1 2 442.532 5.241 50 0 IKAALO Cc1cccc(/C=C(\C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c2cccs2)c1 ZINC000043698911 556794015 /nfs/dbraw/zinc/79/40/15/556794015.db2.gz DYCMBXVGVLISJB-XLNRJJMWSA-N 1 2 446.620 5.168 50 0 IKAALO Cc1c(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)c(C)c1C ZINC000019637093 556835768 /nfs/dbraw/zinc/83/57/68/556835768.db2.gz KTPGDSMVKKDBJS-UHFFFAOYSA-N 1 2 442.669 5.033 50 0 IKAALO CCc1cccc(NC(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c1 ZINC000011214769 556843070 /nfs/dbraw/zinc/84/30/70/556843070.db2.gz FFZANPUHTLBKJV-IBGZPJMESA-N 1 2 449.624 5.107 50 0 IKAALO Cc1cccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1C ZINC000033106560 556859058 /nfs/dbraw/zinc/85/90/58/556859058.db2.gz HHGCPYRPXZKHMJ-UHFFFAOYSA-N 1 2 439.563 5.056 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1cc(F)ccc1C ZINC000033116526 556862499 /nfs/dbraw/zinc/86/24/99/556862499.db2.gz NCNLDWBIQKGLFC-UHFFFAOYSA-N 1 2 437.540 5.090 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033116540 556862533 /nfs/dbraw/zinc/86/25/33/556862533.db2.gz SPBMKJWLHOYXOT-UHFFFAOYSA-N 1 2 439.968 5.296 50 0 IKAALO Cc1cc(Cl)ccc1S(=O)(=O)Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1 ZINC000033116563 556862558 /nfs/dbraw/zinc/86/25/58/556862558.db2.gz PRQRXTZYNQZIIY-UHFFFAOYSA-N 1 2 425.941 5.111 50 0 IKAALO Cc1ccc(Cn2c3ccccc3n(C[C@@H](O)c3ccc(Cl)c(Cl)c3)c2=[NH2+])cc1 ZINC000019707462 556867160 /nfs/dbraw/zinc/86/71/60/556867160.db2.gz LQYDYWMFFKKSFD-JOCHJYFZSA-N 1 2 426.347 5.319 50 0 IKAALO Cc1ccc(-n2c(=O)c3c(nc2SCc2ccccc2)sc2c3CC[N@@H+](C)C2)cc1 ZINC000019708175 556868287 /nfs/dbraw/zinc/86/82/87/556868287.db2.gz AKUKKJZGLRSYHL-UHFFFAOYSA-N 1 2 433.602 5.036 50 0 IKAALO Cc1ccc(-n2c(=O)c3c(nc2SCc2ccccc2)sc2c3CC[N@H+](C)C2)cc1 ZINC000019708175 556868291 /nfs/dbraw/zinc/86/82/91/556868291.db2.gz AKUKKJZGLRSYHL-UHFFFAOYSA-N 1 2 433.602 5.036 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(SC)cc1)CC2 ZINC000019732537 556876647 /nfs/dbraw/zinc/87/66/47/556876647.db2.gz RXUVELMVMATKMZ-VWLOTQADSA-N 1 2 440.008 6.227 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(SC)cc1)CC2 ZINC000019732537 556876650 /nfs/dbraw/zinc/87/66/50/556876650.db2.gz RXUVELMVMATKMZ-VWLOTQADSA-N 1 2 440.008 6.227 50 0 IKAALO COc1ccc(NC(=O)CSc2[nH+]ccc3c2ccn3Cc2ccc(C)cc2)cc1OC ZINC000033171539 556882682 /nfs/dbraw/zinc/88/26/82/556882682.db2.gz VRGBZVMQYAHVQP-UHFFFAOYSA-N 1 2 447.560 5.141 50 0 IKAALO CSc1cccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)[nH+]3)cc2)c1 ZINC000072116119 556897848 /nfs/dbraw/zinc/89/78/48/556897848.db2.gz QJRDWASNYZHGRX-UHFFFAOYSA-N 1 2 431.525 5.080 50 0 IKAALO COc1cccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCOCC2)c1OC ZINC000019773196 556913520 /nfs/dbraw/zinc/91/35/20/556913520.db2.gz LYGZCJMJAKLHKI-QHCPKHFHSA-N 1 2 441.612 5.426 50 0 IKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)o1 ZINC000019850979 556930569 /nfs/dbraw/zinc/93/05/69/556930569.db2.gz SGRGFXFPAURHDC-JXMROGBWSA-N 1 2 437.543 5.274 50 0 IKAALO [NH2+]=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1 ZINC000019900342 556942101 /nfs/dbraw/zinc/94/21/01/556942101.db2.gz PSYVTLTTXOCILS-UHFFFAOYSA-N 1 2 436.353 5.202 50 0 IKAALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@H+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000020010381 556960235 /nfs/dbraw/zinc/96/02/35/556960235.db2.gz UZCGMOAUXCGISB-UHFFFAOYSA-N 1 2 444.749 5.814 50 0 IKAALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@@H+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000020010381 556960239 /nfs/dbraw/zinc/96/02/39/556960239.db2.gz UZCGMOAUXCGISB-UHFFFAOYSA-N 1 2 444.749 5.814 50 0 IKAALO Nc1c2cc3c(nc2sc1C(=O)Nc1cccc(Cl)c1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020289837 557005655 /nfs/dbraw/zinc/00/56/55/557005655.db2.gz PKDJEGNHLXCHNX-UHFFFAOYSA-N 1 2 448.979 5.343 50 0 aggregator IKAALO Nc1c2cc3c(nc2sc1C(=O)Nc1cccc(Cl)c1)CC[N@H+](Cc1ccccc1)C3 ZINC000020289837 557005658 /nfs/dbraw/zinc/00/56/58/557005658.db2.gz PKDJEGNHLXCHNX-UHFFFAOYSA-N 1 2 448.979 5.343 50 0 aggregator IKAALO Fc1ccc(NC(=S)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000020438022 557016893 /nfs/dbraw/zinc/01/68/93/557016893.db2.gz QQBDMUPATHSDRI-HSZRJFAPSA-N 1 2 439.987 5.583 50 0 IKAALO CCOC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153721 557028343 /nfs/dbraw/zinc/02/83/43/557028343.db2.gz SQRMTFLPTIRFJO-UHFFFAOYSA-N 1 2 448.588 5.352 50 0 IKAALO CCOC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153721 557028347 /nfs/dbraw/zinc/02/83/47/557028347.db2.gz SQRMTFLPTIRFJO-UHFFFAOYSA-N 1 2 448.588 5.352 50 0 IKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023156865 557032054 /nfs/dbraw/zinc/03/20/54/557032054.db2.gz RRVLWINJGQOKEA-JOCHJYFZSA-N 1 2 432.593 5.157 50 0 IKAALO CCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017270787 557048976 /nfs/dbraw/zinc/04/89/76/557048976.db2.gz KBBPWTADIBAXBG-UHFFFAOYSA-N 1 2 445.567 5.560 50 0 IKAALO Cc1cccc([C@@H](O)c2c[nH+]cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C ZINC000082048770 557056546 /nfs/dbraw/zinc/05/65/46/557056546.db2.gz MRSWAVYGHKFFDV-SSEXGKCCSA-N 1 2 444.578 6.422 50 0 IKAALO Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccc(N2CCc3ccccc3C2)[nH+]c1 ZINC000048312323 557066937 /nfs/dbraw/zinc/06/69/37/557066937.db2.gz MNNXYMNNSDQEIB-UHFFFAOYSA-N 1 2 442.950 5.084 50 0 IKAALO COc1cc([C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2Cc2cccc3nccnc23)ccc1F ZINC000023339943 557086093 /nfs/dbraw/zinc/08/60/93/557086093.db2.gz FBOUNCXRBXMTDX-HHHXNRCGSA-N 1 2 438.506 5.407 50 0 IKAALO COc1cc([C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2Cc2cccc3nccnc23)ccc1F ZINC000023339943 557086095 /nfs/dbraw/zinc/08/60/95/557086095.db2.gz FBOUNCXRBXMTDX-HHHXNRCGSA-N 1 2 438.506 5.407 50 0 IKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2ccc(-n3cc[nH+]c3)nc21 ZINC000049028061 557088285 /nfs/dbraw/zinc/08/82/85/557088285.db2.gz APIQGWUMWTUSBR-UHFFFAOYSA-N 1 2 429.867 5.290 50 0 IKAALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1cccc(COc2ccc(Cl)cc2)c1 ZINC000023379239 557088777 /nfs/dbraw/zinc/08/87/77/557088777.db2.gz PMSYEUPZEVPOSR-UHFFFAOYSA-N 1 2 436.939 5.004 50 0 IKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023454237 557092798 /nfs/dbraw/zinc/09/27/98/557092798.db2.gz XRGVKFAVGPXYPX-RUZDIDTESA-N 1 2 444.962 5.942 50 0 IKAALO Cc1c(C)n(-c2cc(F)cc(F)c2)c2nc[nH+]c(Nc3ccc(Br)cc3)c12 ZINC000033313957 557098569 /nfs/dbraw/zinc/09/85/69/557098569.db2.gz JAZQBTNJEABKFP-UHFFFAOYSA-N 1 2 429.268 5.822 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2F)c(C)c1 ZINC000004768007 557099000 /nfs/dbraw/zinc/09/90/00/557099000.db2.gz GKDBFPVWCXHJGZ-XMMPIXPASA-N 1 2 426.495 5.720 50 0 IKAALO Cc1cccc(Cl)c1NC(=O)C[NH+]1CCC(c2nc(-c3ccccc3Cl)no2)CC1 ZINC000049403625 557099188 /nfs/dbraw/zinc/09/91/88/557099188.db2.gz SIPRWNRNLUWCGS-UHFFFAOYSA-N 1 2 445.350 5.170 50 0 IKAALO Cc1cccc(-c2nc(C[NH+]3CCC(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)no2)c1 ZINC000033327699 557110632 /nfs/dbraw/zinc/11/06/32/557110632.db2.gz WNKHSFAWXKEZOE-UHFFFAOYSA-N 1 2 445.350 5.203 50 0 IKAALO COc1ccc([C@H](C(=O)NC2CCCCC2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000049629724 557115856 /nfs/dbraw/zinc/11/58/56/557115856.db2.gz GXQWYGAPVUILRW-MUUNZHRXSA-N 1 2 442.603 5.888 50 0 IKAALO COc1ccc([C@@H](C(=O)NC2CCCC2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000049629701 557115892 /nfs/dbraw/zinc/11/58/92/557115892.db2.gz VRRGQMAVRWTYGJ-MHZLTWQESA-N 1 2 428.576 5.498 50 0 IKAALO COc1cccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004786718 557120000 /nfs/dbraw/zinc/12/00/00/557120000.db2.gz CNJFXVRRFAVQSB-HSZRJFAPSA-N 1 2 444.922 5.626 50 0 IKAALO COc1cccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004786713 557120033 /nfs/dbraw/zinc/12/00/33/557120033.db2.gz CNJFXVRRFAVQSB-QHCPKHFHSA-N 1 2 444.922 5.626 50 0 IKAALO Brc1cccc(-c2noc(C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)n2)c1 ZINC000023968710 557128708 /nfs/dbraw/zinc/12/87/08/557128708.db2.gz MOXDAEAERKMGSV-INIZCTEOSA-N 1 2 441.354 5.446 50 0 IKAALO Brc1cccc(-c2noc(C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)n2)c1 ZINC000023968710 557128711 /nfs/dbraw/zinc/12/87/11/557128711.db2.gz MOXDAEAERKMGSV-INIZCTEOSA-N 1 2 441.354 5.446 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc(OC)cc1OC ZINC000011455096 557150217 /nfs/dbraw/zinc/15/02/17/557150217.db2.gz XSBFOWUFNZKBFC-OAQYLSRUSA-N 1 2 430.976 5.258 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc(OC)cc1OC ZINC000011455096 557150220 /nfs/dbraw/zinc/15/02/20/557150220.db2.gz XSBFOWUFNZKBFC-OAQYLSRUSA-N 1 2 430.976 5.258 50 0 IKAALO O=C(NCCc1cn2c([nH+]1)CCCC2)c1ccc(CSc2nc3ccccc3s2)cc1 ZINC000024751633 557162685 /nfs/dbraw/zinc/16/26/85/557162685.db2.gz CVZXJQFANNSQNW-UHFFFAOYSA-N 1 2 448.617 5.094 50 0 IKAALO C[C@@H]([NH2+]Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)c1ccc(F)cc1F ZINC000024831532 557170700 /nfs/dbraw/zinc/17/07/00/557170700.db2.gz XVJLARYHOWOKBJ-LLVKDONJSA-N 1 2 431.895 5.434 50 0 IKAALO CC(C)c1nnc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)s1 ZINC000025323183 557203799 /nfs/dbraw/zinc/20/37/99/557203799.db2.gz VRLUMKGVCSVEAV-UHFFFAOYSA-N 1 2 443.576 5.020 50 0 IKAALO CC(C)c1nnc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)s1 ZINC000025323183 557203801 /nfs/dbraw/zinc/20/38/01/557203801.db2.gz VRLUMKGVCSVEAV-UHFFFAOYSA-N 1 2 443.576 5.020 50 0 IKAALO Cc1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1Cl ZINC000025391378 557207447 /nfs/dbraw/zinc/20/74/47/557207447.db2.gz OMLOQECUEXERBM-UHFFFAOYSA-N 1 2 441.962 6.007 50 0 IKAALO Cc1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1Cl ZINC000025391378 557207450 /nfs/dbraw/zinc/20/74/50/557207450.db2.gz OMLOQECUEXERBM-UHFFFAOYSA-N 1 2 441.962 6.007 50 0 IKAALO CC(=O)Nc1ccc(Cl)cc1NC(=O)c1cccc(OCc2cn3cc(C)ccc3[nH+]2)c1 ZINC000060213911 557213059 /nfs/dbraw/zinc/21/30/59/557213059.db2.gz JTZDFBUWGSHBFX-UHFFFAOYSA-N 1 2 448.910 5.086 50 0 IKAALO COc1ccc(-c2nc(C[NH+]3CCN(c4ccc(Cl)cn4)CC3)c(C)o2)c2ccccc12 ZINC000097272576 557214937 /nfs/dbraw/zinc/21/49/37/557214937.db2.gz DOLZOXSQCTZWMP-UHFFFAOYSA-N 1 2 448.954 5.182 50 0 IKAALO CC(C)CCC[C@@H](C)NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025748447 557224230 /nfs/dbraw/zinc/22/42/30/557224230.db2.gz PYDHVUMPFVBVEX-OAQYLSRUSA-N 1 2 429.608 5.738 50 0 IKAALO CC(C)CCC[C@@H](C)NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025748447 557224232 /nfs/dbraw/zinc/22/42/32/557224232.db2.gz PYDHVUMPFVBVEX-OAQYLSRUSA-N 1 2 429.608 5.738 50 0 IKAALO Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000025783929 557226505 /nfs/dbraw/zinc/22/65/05/557226505.db2.gz MTHWFNCRTHBAJG-XZOQPEGZSA-N 1 2 448.860 5.422 50 0 IKAALO Cc1ccc(Cl)cc1NC(=O)NCCn1c2ccccc2[nH+]c1CCc1ccccc1 ZINC000032951471 557244494 /nfs/dbraw/zinc/24/44/94/557244494.db2.gz GORLJDDTWHYMHB-UHFFFAOYSA-N 1 2 432.955 5.605 50 0 IKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Cl)cc4)o1)[N@H+](C)CC3)OCO2 ZINC000026921250 557251249 /nfs/dbraw/zinc/25/12/49/557251249.db2.gz AAIORRSUGSIROQ-QGZVFWFLSA-N 1 2 439.895 5.139 50 0 IKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Cl)cc4)o1)[N@@H+](C)CC3)OCO2 ZINC000026921250 557251252 /nfs/dbraw/zinc/25/12/52/557251252.db2.gz AAIORRSUGSIROQ-QGZVFWFLSA-N 1 2 439.895 5.139 50 0 IKAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)Oc1c3ccccc3ccc1[C@@H]2c1ccccc1 ZINC000101116828 557256873 /nfs/dbraw/zinc/25/68/73/557256873.db2.gz LVYZNNTWFBQIKS-QHCPKHFHSA-N 1 2 433.515 5.088 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)Nc3cccc(Br)c3)cc12 ZINC000032953767 557261321 /nfs/dbraw/zinc/26/13/21/557261321.db2.gz BSKJAAQIOMNRCV-UHFFFAOYSA-N 1 2 439.357 5.940 50 0 IKAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023323153 557284646 /nfs/dbraw/zinc/28/46/46/557284646.db2.gz YSUBPGDJDZCFON-CPJSRVTESA-N 1 2 434.967 5.041 50 0 IKAALO O=C(NCc1ccccc1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023323891 557295040 /nfs/dbraw/zinc/29/50/40/557295040.db2.gz PNOAZIPONCHSRX-DEOSSOPVSA-N 1 2 437.946 5.096 50 0 IKAALO O=C(c1ccc(Cl)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023324402 557300509 /nfs/dbraw/zinc/30/05/09/557300509.db2.gz KWOYBIMORBCSMF-HSZRJFAPSA-N 1 2 425.359 5.541 50 0 IKAALO O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023326325 557311546 /nfs/dbraw/zinc/31/15/46/557311546.db2.gz AORVIHZMLGSJKC-JIMJEQGWSA-N 1 2 445.994 5.313 50 0 IKAALO O=C(Nc1ccc(Cl)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023327402 557313372 /nfs/dbraw/zinc/31/33/72/557313372.db2.gz LQMXIFKAPDPEAR-QHCPKHFHSA-N 1 2 440.374 5.933 50 0 IKAALO COc1cc(Nc2[nH+]cnc3c2c(C)c(C)n3-c2cc(F)cc(F)c2)cc(OC)c1OC ZINC000032960486 557319535 /nfs/dbraw/zinc/31/95/35/557319535.db2.gz YSSZVXWMVCGMSE-UHFFFAOYSA-N 1 2 440.450 5.085 50 0 IKAALO O=C(c1ccc(F)cc1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023330254 557340922 /nfs/dbraw/zinc/34/09/22/557340922.db2.gz DKGNDLZZYXMDLI-QHCPKHFHSA-N 1 2 426.894 5.166 50 0 IKAALO COc1ccc(NC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C)c1 ZINC000023333780 557347655 /nfs/dbraw/zinc/34/76/55/557347655.db2.gz HLVRVWQXIQGYNA-VWLOTQADSA-N 1 2 449.982 5.596 50 0 IKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023334602 557349375 /nfs/dbraw/zinc/34/93/75/557349375.db2.gz LRPYPEQAUBZXDR-HSZRJFAPSA-N 1 2 443.349 5.680 50 0 IKAALO O=C(c1c(Cl)cccc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023335341 557350324 /nfs/dbraw/zinc/35/03/24/557350324.db2.gz QLVDIFATVLALAE-QHCPKHFHSA-N 1 2 443.349 5.680 50 0 IKAALO O=C(c1c(Cl)cccc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023335342 557350355 /nfs/dbraw/zinc/35/03/55/557350355.db2.gz QLVDIFATVLALAE-HSZRJFAPSA-N 1 2 443.349 5.680 50 0 IKAALO O=C(c1csc2ccccc12)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023461085 557360974 /nfs/dbraw/zinc/36/09/74/557360974.db2.gz FSVVFNILACDEHM-VWLOTQADSA-N 1 2 447.003 6.102 50 0 IKAALO O=C(c1csc2ccccc12)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023457362 557362945 /nfs/dbraw/zinc/36/29/45/557362945.db2.gz UMIOVUOGLZVIFL-RUZDIDTESA-N 1 2 430.548 5.588 50 0 IKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCOCC4)n3c2)c1 ZINC000104328269 557454190 /nfs/dbraw/zinc/45/41/90/557454190.db2.gz FZCCBIFAKAVJIQ-UHFFFAOYSA-N 1 2 447.966 5.553 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc1 ZINC000045901811 557546805 /nfs/dbraw/zinc/54/68/05/557546805.db2.gz DZRMXFRUWFJUDS-UHFFFAOYSA-N 1 2 447.542 5.100 50 0 IKAALO CCN1CC[NH+]([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccccc2)CC1 ZINC000038546565 557591482 /nfs/dbraw/zinc/59/14/82/557591482.db2.gz MBRQRANUHUQHGG-DEOSSOPVSA-N 1 2 449.620 5.199 50 0 IKAALO Cc1ccc([C@H]2CC(c3cccc(N(C)C)c3)=[NH+]N2C(=S)NCc2ccccc2)cc1 ZINC000225848543 557784940 /nfs/dbraw/zinc/78/49/40/557784940.db2.gz LJEDBKXYXMKNGU-RUZDIDTESA-N 1 2 428.605 5.287 50 0 IKAALO CC(C)n1c(=S)n(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229999366 557835158 /nfs/dbraw/zinc/83/51/58/557835158.db2.gz RWGDUDCBAGTJRV-DNVCBOLYSA-N 1 2 439.456 6.581 50 0 IKAALO CC(C)n1c(=S)n(C[N@H+]2CCC[C@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229999366 557835159 /nfs/dbraw/zinc/83/51/59/557835159.db2.gz RWGDUDCBAGTJRV-DNVCBOLYSA-N 1 2 439.456 6.581 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@@H](C)C(=O)OC)cc1 ZINC000003658785 562937503 /nfs/dbraw/zinc/93/75/03/562937503.db2.gz GYXWYSAECWSSDC-INIZCTEOSA-N 1 2 433.533 5.140 50 0 IKAALO CCOC(=O)[C@@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1 ZINC000003658752 562937512 /nfs/dbraw/zinc/93/75/12/562937512.db2.gz VEXMCQRNBYPIOQ-OAQYLSRUSA-N 1 2 447.560 5.530 50 0 IKAALO Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2n2cc[nH+]c2)cc1 ZINC000008411896 562949337 /nfs/dbraw/zinc/94/93/37/562949337.db2.gz ZIOIBHAAUMBAQT-RPWUZVMVSA-N 1 2 433.342 6.397 50 0 IKAALO Cc1cccc(OCC(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)c1 ZINC000008590752 562951849 /nfs/dbraw/zinc/95/18/49/562951849.db2.gz FQLYMLNDOPGYNV-UHFFFAOYSA-N 1 2 431.923 6.266 50 0 IKAALO COc1ccc(CC(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1 ZINC000008590761 562951874 /nfs/dbraw/zinc/95/18/74/562951874.db2.gz PKVGLNWJACFVIJ-UHFFFAOYSA-N 1 2 431.923 6.130 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2cc3cc(OC)ccc3nc2s1)c1cccc(C)c1 ZINC000008594953 562953144 /nfs/dbraw/zinc/95/31/44/562953144.db2.gz JWTCHYBOPKPBAM-UHFFFAOYSA-N 1 2 433.577 5.413 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc2cc3cc(OC)ccc3nc2s1)c1cccc(C)c1 ZINC000008594953 562953145 /nfs/dbraw/zinc/95/31/45/562953145.db2.gz JWTCHYBOPKPBAM-UHFFFAOYSA-N 1 2 433.577 5.413 50 0 IKAALO Brc1ccc(Oc2ncc(C[NH+]3CCN(c4ccccc4)CC3)s2)cc1 ZINC000020405835 563024700 /nfs/dbraw/zinc/02/47/00/563024700.db2.gz PLHQKCXFAHOHFS-UHFFFAOYSA-N 1 2 430.371 5.020 50 0 IKAALO Clc1ccc(C[NH+]2CCN(c3ncnc4sc5c(c43)CCCC5)CC2)cc1Cl ZINC000054074882 563142228 /nfs/dbraw/zinc/14/22/28/563142228.db2.gz JVRAJKKUBGAXMB-UHFFFAOYSA-N 1 2 433.408 5.199 50 0 IKAALO CCOC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c(NC(=O)c2ccc(F)cc2F)c1 ZINC000025147606 568641355 /nfs/dbraw/zinc/64/13/55/568641355.db2.gz LHXKKIRHPNALEX-UHFFFAOYSA-N 1 2 449.457 5.350 50 0 IKAALO Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)cc12 ZINC000025174165 568646804 /nfs/dbraw/zinc/64/68/04/568646804.db2.gz GBDRWCUTLBBUEO-UHFFFAOYSA-N 1 2 431.496 5.032 50 0 IKAALO COc1ccc(C2=CN(CC(=O)c3ccc(Br)cc3)C3=CCCCC[N@H+]23)cc1 ZINC000137065426 568738257 /nfs/dbraw/zinc/73/82/57/568738257.db2.gz FMPBVUCNIMKHJQ-UHFFFAOYSA-N 1 2 439.353 5.282 50 0 IKAALO COc1ccc(C2=CN(CC(=O)c3ccc(Br)cc3)C3=CCCCC[N@@H+]23)cc1 ZINC000137065426 568738260 /nfs/dbraw/zinc/73/82/60/568738260.db2.gz FMPBVUCNIMKHJQ-UHFFFAOYSA-N 1 2 439.353 5.282 50 0 IKAALO O=C(CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1)c1ccccc1 ZINC000003658672 568753332 /nfs/dbraw/zinc/75/33/32/568753332.db2.gz BXPJJZMIAAMPMI-UHFFFAOYSA-N 1 2 439.515 6.202 50 0 IKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2S[C@H](C)c1ccccc1 ZINC000003658719 568753338 /nfs/dbraw/zinc/75/33/38/568753338.db2.gz PWPSLSFRSVEKFT-LJQANCHMSA-N 1 2 437.568 6.949 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccc(F)cc2)cc1 ZINC000003658742 568753598 /nfs/dbraw/zinc/75/35/98/568753598.db2.gz NJJJDEOCIGIJMH-UHFFFAOYSA-N 1 2 441.531 6.528 50 0 IKAALO CCOC(=O)CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 ZINC000003658779 568753634 /nfs/dbraw/zinc/75/36/34/568753634.db2.gz DHIYWUAYRPAEIV-UHFFFAOYSA-N 1 2 433.533 5.141 50 0 IKAALO O=C1C[C@H](c2ccc[nH+]c2N2CCCCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 ZINC000263587276 568760380 /nfs/dbraw/zinc/76/03/80/568760380.db2.gz FDIVCANOMISGKZ-JOCHJYFZSA-N 1 2 436.559 5.549 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c1C ZINC000001298140 568778841 /nfs/dbraw/zinc/77/88/41/568778841.db2.gz ABYJHUBDCZKCBT-NRFANRHFSA-N 1 2 437.952 6.460 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1ccccc1)Cn1nc(-c2cccnc2)n(C2CC2)c1=S ZINC000084243866 568796462 /nfs/dbraw/zinc/79/64/62/568796462.db2.gz VFNBOFFAYPPPOA-UHFFFAOYSA-N 1 2 441.604 5.779 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1ccccc1)Cn1nc(-c2cccnc2)n(C2CC2)c1=S ZINC000084243866 568796463 /nfs/dbraw/zinc/79/64/63/568796463.db2.gz VFNBOFFAYPPPOA-UHFFFAOYSA-N 1 2 441.604 5.779 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)nc(C)[nH+]2)cc1 ZINC000015671220 568802286 /nfs/dbraw/zinc/80/22/86/568802286.db2.gz NAECZVMJLHAEEH-UHFFFAOYSA-N 1 2 437.547 6.450 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)[nH+]c(C)n2)cc1 ZINC000015671220 568802288 /nfs/dbraw/zinc/80/22/88/568802288.db2.gz NAECZVMJLHAEEH-UHFFFAOYSA-N 1 2 437.547 6.450 50 0 IKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@H+](C)CN1c2cccc3cccc(c23)C1=O ZINC000032533332 568812719 /nfs/dbraw/zinc/81/27/19/568812719.db2.gz HDKDATKCGUIFJV-UHFFFAOYSA-N 1 2 444.966 5.405 50 0 IKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@@H+](C)CN1c2cccc3cccc(c23)C1=O ZINC000032533332 568812721 /nfs/dbraw/zinc/81/27/21/568812721.db2.gz HDKDATKCGUIFJV-UHFFFAOYSA-N 1 2 444.966 5.405 50 0 IKAALO CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)cc1 ZINC000001447589 568817696 /nfs/dbraw/zinc/81/76/96/568817696.db2.gz ABBDVSDGBJEORX-UHFFFAOYSA-N 1 2 433.515 6.098 50 0 IKAALO Cc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859533 568847758 /nfs/dbraw/zinc/84/77/58/568847758.db2.gz QOMQNVJWFQYLFI-RUZDIDTESA-N 1 2 426.516 5.415 50 0 IKAALO Cc1ccc2[nH]c(CCc3cccc(NC(=O)c4cccc(Br)c4)c3)[nH+]c2c1 ZINC000015863606 568849268 /nfs/dbraw/zinc/84/92/68/568849268.db2.gz HDDUUNJUGQUOJZ-UHFFFAOYSA-N 1 2 434.337 5.671 50 0 IKAALO Cc1ccc2[nH+]c(CCc3cccc(NC(=O)c4cccc(Br)c4)c3)[nH]c2c1 ZINC000015863606 568849270 /nfs/dbraw/zinc/84/92/70/568849270.db2.gz HDDUUNJUGQUOJZ-UHFFFAOYSA-N 1 2 434.337 5.671 50 0 IKAALO O=C(Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1)c1n[nH]c2c1CCc1ccccc1-2 ZINC000015863645 568849308 /nfs/dbraw/zinc/84/93/08/568849308.db2.gz MHAGEWPTPAWORF-UHFFFAOYSA-N 1 2 433.515 5.089 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000015870477 568851570 /nfs/dbraw/zinc/85/15/70/568851570.db2.gz XKOKAHDROURWGV-UHFFFAOYSA-N 1 2 447.604 5.766 50 0 IKAALO CC(C)c1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1 ZINC000015870544 568851963 /nfs/dbraw/zinc/85/19/63/568851963.db2.gz GZKLKHQOJIXXMX-UHFFFAOYSA-N 1 2 433.577 5.283 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000015870497 568851982 /nfs/dbraw/zinc/85/19/82/568851982.db2.gz SEWYYIMGADAAHC-UHFFFAOYSA-N 1 2 447.604 5.567 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1 ZINC000015870613 568851991 /nfs/dbraw/zinc/85/19/91/568851991.db2.gz PPJKOLMMYUZBJP-UHFFFAOYSA-N 1 2 447.604 5.567 50 0 IKAALO Cc1cc(C)c(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1C ZINC000015870565 568852003 /nfs/dbraw/zinc/85/20/03/568852003.db2.gz HIHXZMDLSUZGHP-UHFFFAOYSA-N 1 2 433.577 5.085 50 0 IKAALO CCOc1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3CC)c2)cc1 ZINC000015870491 568852026 /nfs/dbraw/zinc/85/20/26/568852026.db2.gz KGXOMXPHAFWHKV-UHFFFAOYSA-N 1 2 449.576 5.041 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000015870759 568852185 /nfs/dbraw/zinc/85/21/85/568852185.db2.gz MDUNDQYJKHHUAD-UHFFFAOYSA-N 1 2 447.604 5.649 50 0 IKAALO CCCCCOc1cccc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000015880221 568854206 /nfs/dbraw/zinc/85/42/06/568854206.db2.gz ZRYCIYPSZAABCI-UHFFFAOYSA-N 1 2 435.593 5.523 50 0 IKAALO CCCCCOc1cccc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000015880221 568854208 /nfs/dbraw/zinc/85/42/08/568854208.db2.gz ZRYCIYPSZAABCI-UHFFFAOYSA-N 1 2 435.593 5.523 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(C2SCCS2)cc1)c1ccc(Cl)cc1 ZINC000016262351 568875107 /nfs/dbraw/zinc/87/51/07/568875107.db2.gz XTBBYXXLJYGVQV-GOSISDBHSA-N 1 2 429.998 5.072 50 0 IKAALO CCCCOc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OCC ZINC000016262194 568875211 /nfs/dbraw/zinc/87/52/11/568875211.db2.gz ISPNURWRHOHFRQ-QFIPXVFZSA-N 1 2 441.959 5.171 50 0 IKAALO CCOC(=O)c1c[nH+]c2c(C)cc(C)cc2c1Nc1ccc(I)cc1 ZINC000001774742 568906402 /nfs/dbraw/zinc/90/64/02/568906402.db2.gz AICXFFVLCPVDLP-UHFFFAOYSA-N 1 2 446.288 5.377 50 0 IKAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+]2CCC[C@@H](C(F)(F)F)C2)cc1Cl ZINC000016591640 568924386 /nfs/dbraw/zinc/92/43/86/568924386.db2.gz KGFLCLNPMXKFRV-BEFAXECRSA-N 1 2 426.866 5.303 50 0 IKAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[N@H+]2CCC[C@@H](C(F)(F)F)C2)cc1Cl ZINC000016591640 568924388 /nfs/dbraw/zinc/92/43/88/568924388.db2.gz KGFLCLNPMXKFRV-BEFAXECRSA-N 1 2 426.866 5.303 50 0 IKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)Nc2ccc(C)c(C)c2)CC1 ZINC000035890629 568931021 /nfs/dbraw/zinc/93/10/21/568931021.db2.gz PBCQAKGYCNTXKL-UHFFFAOYSA-N 1 2 443.595 5.294 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065691 568945341 /nfs/dbraw/zinc/94/53/41/568945341.db2.gz FUTIMFHAJHGQRG-GOSISDBHSA-N 1 2 448.542 5.068 50 0 IKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065691 568945342 /nfs/dbraw/zinc/94/53/42/568945342.db2.gz FUTIMFHAJHGQRG-GOSISDBHSA-N 1 2 448.542 5.068 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)Cc2ccccc2)cc1 ZINC000036072219 568946092 /nfs/dbraw/zinc/94/60/92/568946092.db2.gz OLKSBRMEVMSBGE-UHFFFAOYSA-N 1 2 443.522 5.255 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)Cc2ccccc2)cc1 ZINC000036072219 568946094 /nfs/dbraw/zinc/94/60/94/568946094.db2.gz OLKSBRMEVMSBGE-UHFFFAOYSA-N 1 2 443.522 5.255 50 0 IKAALO CC(C)c1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)Cc2ccccc2)cc1 ZINC000036073695 568946322 /nfs/dbraw/zinc/94/63/22/568946322.db2.gz QLGRBUZQBQCOAE-UHFFFAOYSA-N 1 2 443.547 5.523 50 0 IKAALO CC(C)c1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)Cc2ccccc2)cc1 ZINC000036073695 568946324 /nfs/dbraw/zinc/94/63/24/568946324.db2.gz QLGRBUZQBQCOAE-UHFFFAOYSA-N 1 2 443.547 5.523 50 0 IKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)C[C@H]2CCCO2)o1)(c1ccccc1)c1ccccc1 ZINC000036145500 568961731 /nfs/dbraw/zinc/96/17/31/568961731.db2.gz VVFBWLQRRFJIOT-RUZDIDTESA-N 1 2 443.543 5.338 50 0 IKAALO OC(c1ccc(C[N@H+](Cc2ccco2)C[C@H]2CCCO2)o1)(c1ccccc1)c1ccccc1 ZINC000036145500 568961733 /nfs/dbraw/zinc/96/17/33/568961733.db2.gz VVFBWLQRRFJIOT-RUZDIDTESA-N 1 2 443.543 5.338 50 0 IKAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cccs3)cc2)nc(NC2CCCCC2)[nH+]1 ZINC000064802048 568961847 /nfs/dbraw/zinc/96/18/47/568961847.db2.gz QQXVBULOZFXOIF-UHFFFAOYSA-N 1 2 443.598 5.136 50 0 IKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2onc(C)c2C)c(C)c1 ZINC000064845888 568971971 /nfs/dbraw/zinc/97/19/71/568971971.db2.gz DIHKVPYXEWDNDL-UHFFFAOYSA-N 1 2 447.626 5.592 50 0 IKAALO OC(c1ccc(C[N@H+](Cc2ccccc2F)C2CC2)o1)(c1ccccc1)c1ccccc1 ZINC000036202192 568972438 /nfs/dbraw/zinc/97/24/38/568972438.db2.gz DDSXTQOEUIEJSF-UHFFFAOYSA-N 1 2 427.519 5.868 50 0 IKAALO OC(c1ccc(C[N@@H+](Cc2ccccc2F)C2CC2)o1)(c1ccccc1)c1ccccc1 ZINC000036202192 568972439 /nfs/dbraw/zinc/97/24/39/568972439.db2.gz DDSXTQOEUIEJSF-UHFFFAOYSA-N 1 2 427.519 5.868 50 0 IKAALO COC(=O)CC1=CC(SCC(=O)Nc2ccccc2Cl)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869950 568976498 /nfs/dbraw/zinc/97/64/98/568976498.db2.gz JFJSIKGWGAHUHI-UHFFFAOYSA-N 1 2 443.956 5.231 50 0 IKAALO CCOc1ccc(N(CCC[NH+]2CCOCC2)c2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000036242260 568981516 /nfs/dbraw/zinc/98/15/16/568981516.db2.gz PZHBHMXHEDSFKK-UHFFFAOYSA-N 1 2 441.572 5.208 50 0 IKAALO CC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304710 568994745 /nfs/dbraw/zinc/99/47/45/568994745.db2.gz RTGUELRQILHSAN-QHCPKHFHSA-N 1 2 445.563 5.648 50 0 IKAALO CC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304710 568994746 /nfs/dbraw/zinc/99/47/46/568994746.db2.gz RTGUELRQILHSAN-QHCPKHFHSA-N 1 2 445.563 5.648 50 0 IKAALO Cc1cccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)c1 ZINC000036343797 569079920 /nfs/dbraw/zinc/07/99/20/569079920.db2.gz HXTBNNBKRHUZOQ-AREMUKBSSA-N 1 2 443.978 5.384 50 0 IKAALO Cc1cccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)c1 ZINC000036343797 569079921 /nfs/dbraw/zinc/07/99/21/569079921.db2.gz HXTBNNBKRHUZOQ-AREMUKBSSA-N 1 2 443.978 5.384 50 0 IKAALO Cc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036344893 569080489 /nfs/dbraw/zinc/08/04/89/569080489.db2.gz KJJTWKIUXUJKMQ-SANMLTNESA-N 1 2 443.978 5.384 50 0 IKAALO Cc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036344893 569080490 /nfs/dbraw/zinc/08/04/90/569080490.db2.gz KJJTWKIUXUJKMQ-SANMLTNESA-N 1 2 443.978 5.384 50 0 IKAALO FC(F)(F)c1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347493 569081543 /nfs/dbraw/zinc/08/15/43/569081543.db2.gz KREAUFDUBKJXMS-OAQYLSRUSA-N 1 2 439.308 6.809 50 0 IKAALO FC(F)(F)c1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000036347493 569081545 /nfs/dbraw/zinc/08/15/45/569081545.db2.gz KREAUFDUBKJXMS-OAQYLSRUSA-N 1 2 439.308 6.809 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000036347544 569081678 /nfs/dbraw/zinc/08/16/78/569081678.db2.gz CJXWATRXLHKOFU-QFIPXVFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000036347544 569081680 /nfs/dbraw/zinc/08/16/80/569081680.db2.gz CJXWATRXLHKOFU-QFIPXVFZSA-N 1 2 426.944 5.163 50 0 IKAALO Fc1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347904 569081691 /nfs/dbraw/zinc/08/16/91/569081691.db2.gz UWBBJYGAWQQPKN-MHZLTWQESA-N 1 2 446.953 7.068 50 0 IKAALO Fc1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347904 569081692 /nfs/dbraw/zinc/08/16/92/569081692.db2.gz UWBBJYGAWQQPKN-MHZLTWQESA-N 1 2 446.953 7.068 50 0 IKAALO Fc1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347903 569081769 /nfs/dbraw/zinc/08/17/69/569081769.db2.gz UWBBJYGAWQQPKN-HHHXNRCGSA-N 1 2 446.953 7.068 50 0 IKAALO Fc1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347903 569081770 /nfs/dbraw/zinc/08/17/70/569081770.db2.gz UWBBJYGAWQQPKN-HHHXNRCGSA-N 1 2 446.953 7.068 50 0 IKAALO C[C@@H](Sc1[nH+]cnc2c1cnn2C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000036397054 569100123 /nfs/dbraw/zinc/10/01/23/569100123.db2.gz QHCBNYLFJVWPFW-CQSZACIVSA-N 1 2 434.956 5.268 50 0 IKAALO c1sc2nc(C[NH+]3CCCCC3)nc(Sc3nnc(C4CC4)o3)c2c1-c1ccccc1 ZINC000036397872 569101019 /nfs/dbraw/zinc/10/10/19/569101019.db2.gz BFYPASWHIGDMBD-UHFFFAOYSA-N 1 2 449.605 5.756 50 0 IKAALO COc1cccc([C@@H]2CC(c3ccc(N(C)C)cc3)=[NH+]N2C(=S)Nc2ccccc2)c1 ZINC000170615189 569146607 /nfs/dbraw/zinc/14/66/07/569146607.db2.gz DMTHKWNAWZIDPA-DEOSSOPVSA-N 1 2 430.577 5.309 50 0 IKAALO O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000013320403 569154943 /nfs/dbraw/zinc/15/49/43/569154943.db2.gz ZACDAFNUYOVNSR-UHFFFAOYSA-N 1 2 432.273 5.362 50 0 IKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)[nH+]1 ZINC000017013380 569170864 /nfs/dbraw/zinc/17/08/64/569170864.db2.gz USAVFUPKQLBRSI-UHFFFAOYSA-N 1 2 449.558 6.048 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CC[C@H]3CCCC[C@H]3C2)c1=S ZINC000252445383 569183936 /nfs/dbraw/zinc/18/39/36/569183936.db2.gz KEKJUJKNCITDAD-CVEARBPZSA-N 1 2 445.683 5.323 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CC[C@H]3CCCC[C@H]3C2)c1=S ZINC000252445383 569183937 /nfs/dbraw/zinc/18/39/37/569183937.db2.gz KEKJUJKNCITDAD-CVEARBPZSA-N 1 2 445.683 5.323 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)NC3CC3)c3ccccc3)c2cc1C ZINC000037396693 569193029 /nfs/dbraw/zinc/19/30/29/569193029.db2.gz ZBDZFVNHLHVUGO-AREMUKBSSA-N 1 2 427.523 5.251 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CCC(=O)NCc3ccc(F)cc3)c2cc1C ZINC000037397050 569193080 /nfs/dbraw/zinc/19/30/80/569193080.db2.gz VGWGKGMZXKHHST-UHFFFAOYSA-N 1 2 449.957 5.743 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NC(C)C)c3ccccc3)c2cc1C ZINC000037397179 569193164 /nfs/dbraw/zinc/19/31/64/569193164.db2.gz LPSKMNWKSXZFLF-SANMLTNESA-N 1 2 429.539 5.497 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)NC(C)(C)C)c3ccccc3)c2cc1C ZINC000037397182 569193204 /nfs/dbraw/zinc/19/32/04/569193204.db2.gz FPFVAWUQTVPMRQ-AREMUKBSSA-N 1 2 443.566 5.887 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CC(=O)N(C)Cc3ccccc3)c2cc1C ZINC000037397745 569193740 /nfs/dbraw/zinc/19/37/40/569193740.db2.gz CBLLIONDFXFHCK-UHFFFAOYSA-N 1 2 431.967 5.556 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3F)n([C@H](C)C(=O)NCc3ccc(F)cc3)c2cc1C ZINC000037397832 569193777 /nfs/dbraw/zinc/19/37/77/569193777.db2.gz PFEBUKLNNIKJTO-GOSISDBHSA-N 1 2 433.502 5.400 50 0 IKAALO CC[C@H](C(=O)NCc1ccco1)n1c(Cc2ccccc2Cl)[nH+]c2cc(C)c(C)cc21 ZINC000037398294 569193787 /nfs/dbraw/zinc/19/37/87/569193787.db2.gz RMAPGEUQKLCASY-JOCHJYFZSA-N 1 2 435.955 5.758 50 0 IKAALO CC[C@H](C(=O)NCc1ccncc1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccccc1Cl ZINC000037398587 569193980 /nfs/dbraw/zinc/19/39/80/569193980.db2.gz QVHYIFXLKLYUJJ-HSZRJFAPSA-N 1 2 446.982 5.560 50 0 IKAALO CCC[C@H](C(=O)NCCOC)n1c(Cc2ccccc2Cl)[nH+]c2cc(C)c(C)cc21 ZINC000037398026 569193983 /nfs/dbraw/zinc/19/39/83/569193983.db2.gz ZRSIPCGKUNWFDZ-OAQYLSRUSA-N 1 2 427.976 5.001 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)cc1OC ZINC000037523527 569198537 /nfs/dbraw/zinc/19/85/37/569198537.db2.gz BEGKTJZKPAWWMK-QHCPKHFHSA-N 1 2 430.470 5.519 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)cc1OC ZINC000037523527 569198538 /nfs/dbraw/zinc/19/85/38/569198538.db2.gz BEGKTJZKPAWWMK-QHCPKHFHSA-N 1 2 430.470 5.519 50 0 IKAALO Fc1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)c1F ZINC000037523865 569198680 /nfs/dbraw/zinc/19/86/80/569198680.db2.gz ASCZVMSOTYABIG-HHHXNRCGSA-N 1 2 430.498 6.554 50 0 IKAALO Fc1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)c1F ZINC000037523865 569198682 /nfs/dbraw/zinc/19/86/82/569198682.db2.gz ASCZVMSOTYABIG-HHHXNRCGSA-N 1 2 430.498 6.554 50 0 IKAALO Clc1ccc(-c2csc(=Nc3ccccc3)n2CC[NH+]2CCOCC2)c(Cl)c1 ZINC000252674761 569210161 /nfs/dbraw/zinc/21/01/61/569210161.db2.gz SMIZFYBONRWABS-UHFFFAOYSA-N 1 2 434.392 5.088 50 0 IKAALO COc1cc2ccccc2cc1C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000003560498 569213270 /nfs/dbraw/zinc/21/32/70/569213270.db2.gz QDTXQSXCJVADHF-UHFFFAOYSA-N 1 2 429.545 5.116 50 0 IKAALO COc1cc2ccccc2cc1C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000003560498 569213271 /nfs/dbraw/zinc/21/32/71/569213271.db2.gz QDTXQSXCJVADHF-UHFFFAOYSA-N 1 2 429.545 5.116 50 0 IKAALO Cc1ccccc1[C@@H]1CC(c2cccc(N(C)C)c2)=[NH+]N1C(=S)NCc1ccccc1 ZINC000241707064 569269181 /nfs/dbraw/zinc/26/91/81/569269181.db2.gz QMIALGYQZVIOMQ-VWLOTQADSA-N 1 2 428.605 5.287 50 0 IKAALO CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002423417 569302181 /nfs/dbraw/zinc/30/21/81/569302181.db2.gz FZHMDEXBEJQKPS-ZEQRLZLVSA-N 1 2 442.519 5.352 50 0 IKAALO Cc1cc(NC(=O)c2ccc(C[N@H+](C)CC(=O)Nc3cccc(F)c3)cc2)ccc1Cl ZINC000013037901 569307617 /nfs/dbraw/zinc/30/76/17/569307617.db2.gz UDPUBEYJNAAYBA-UHFFFAOYSA-N 1 2 439.918 5.110 50 0 IKAALO Cc1cc(NC(=O)c2ccc(C[N@@H+](C)CC(=O)Nc3cccc(F)c3)cc2)ccc1Cl ZINC000013037901 569307618 /nfs/dbraw/zinc/30/76/18/569307618.db2.gz UDPUBEYJNAAYBA-UHFFFAOYSA-N 1 2 439.918 5.110 50 0 IKAALO C[C@@H]1CCC[N@H+](Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)C1 ZINC000013063532 569308786 /nfs/dbraw/zinc/30/87/86/569308786.db2.gz WPYAZTUZFIVYFM-OAHLLOKOSA-N 1 2 433.408 6.066 50 0 IKAALO C[C@@H]1CCC[N@@H+](Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)C1 ZINC000013063532 569308787 /nfs/dbraw/zinc/30/87/87/569308787.db2.gz WPYAZTUZFIVYFM-OAHLLOKOSA-N 1 2 433.408 6.066 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000013348464 569312998 /nfs/dbraw/zinc/31/29/98/569312998.db2.gz BRWQXLUAUYTPST-UHFFFAOYSA-N 1 2 438.453 6.021 50 0 IKAALO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)Nc1ccccc1Br ZINC000013348096 569313012 /nfs/dbraw/zinc/31/30/12/569313012.db2.gz XCDXHCQGACXNOB-UHFFFAOYSA-N 1 2 435.325 5.755 50 0 IKAALO CCOC(=O)CC1(NC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)CCCCC1 ZINC000013348190 569313045 /nfs/dbraw/zinc/31/30/45/569313045.db2.gz FPXWKIXJWJWDEZ-UHFFFAOYSA-N 1 2 448.567 5.126 50 0 IKAALO COc1ccc(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1OC ZINC000013348412 569313069 /nfs/dbraw/zinc/31/30/69/569313069.db2.gz AUVQPGQYUXNFGS-UHFFFAOYSA-N 1 2 430.508 5.020 50 0 IKAALO CCOC(=O)Cc1ccc(NC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc1 ZINC000013348113 569313092 /nfs/dbraw/zinc/31/30/92/569313092.db2.gz ISXHAQXTOBSWTN-UHFFFAOYSA-N 1 2 442.519 5.098 50 0 IKAALO COc1cc(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc(OC)c1 ZINC000013348485 569313232 /nfs/dbraw/zinc/31/32/32/569313232.db2.gz MZRGJZWOUZGECP-UHFFFAOYSA-N 1 2 430.508 5.020 50 0 IKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)c(C)c1 ZINC000013358147 569313730 /nfs/dbraw/zinc/31/37/30/569313730.db2.gz CAXCTZJFHTYWBB-UHFFFAOYSA-N 1 2 429.611 5.382 50 0 IKAALO CCCCOc1ccc([C@@H]2N(Cc3ccc(F)cc3)CCC[N@@H+]2Cc2ccc(C)cc2)cc1 ZINC000019330523 569318481 /nfs/dbraw/zinc/31/84/81/569318481.db2.gz LIFOUOHTFPIZBM-LJAQVGFWSA-N 1 2 446.610 6.720 50 0 IKAALO CCCCOc1ccc([C@@H]2N(Cc3ccc(F)cc3)CCC[N@H+]2Cc2ccc(C)cc2)cc1 ZINC000019330523 569318482 /nfs/dbraw/zinc/31/84/82/569318482.db2.gz LIFOUOHTFPIZBM-LJAQVGFWSA-N 1 2 446.610 6.720 50 0 IKAALO COc1ccc2c(c1)[C@@H]([N@H+](Cc1nnc(-c3cccc(F)c3)o1)Cc1ccccc1)CCO2 ZINC000078947620 569320512 /nfs/dbraw/zinc/32/05/12/569320512.db2.gz XJZMQLYMLMNEND-QHCPKHFHSA-N 1 2 445.494 5.410 50 0 IKAALO COc1ccc2c(c1)[C@@H]([N@@H+](Cc1nnc(-c3cccc(F)c3)o1)Cc1ccccc1)CCO2 ZINC000078947620 569320514 /nfs/dbraw/zinc/32/05/14/569320514.db2.gz XJZMQLYMLMNEND-QHCPKHFHSA-N 1 2 445.494 5.410 50 0 IKAALO O[C@@H](C[N@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccccc1)c1ccco1 ZINC000079053382 569323566 /nfs/dbraw/zinc/32/35/66/569323566.db2.gz WZFZVNKSABYYQY-IBGZPJMESA-N 1 2 443.425 5.084 50 0 IKAALO O[C@@H](C[N@@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccccc1)c1ccco1 ZINC000079053382 569323567 /nfs/dbraw/zinc/32/35/67/569323567.db2.gz WZFZVNKSABYYQY-IBGZPJMESA-N 1 2 443.425 5.084 50 0 IKAALO O=C(Nc1cccc(Cl)c1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019634977 569324462 /nfs/dbraw/zinc/32/44/62/569324462.db2.gz VZVDYMXXSQDJAP-UHFFFAOYSA-N 1 2 441.909 5.557 50 0 IKAALO Cc1ccc(CN2c3ccccc3[N@@H+](CC(=O)c3ccc(-c4ccccc4)cc3)C2=N)cc1 ZINC000019855203 569330474 /nfs/dbraw/zinc/33/04/74/569330474.db2.gz AJVAERVQTSDOQT-UHFFFAOYSA-N 1 2 431.539 5.829 50 0 IKAALO Cc1ccc(CN2c3ccccc3[N@H+](CC(=O)c3ccc(-c4ccccc4)cc3)C2=N)cc1 ZINC000019855203 569330476 /nfs/dbraw/zinc/33/04/76/569330476.db2.gz AJVAERVQTSDOQT-UHFFFAOYSA-N 1 2 431.539 5.829 50 0 IKAALO O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1C[NH+]1CCCCC1 ZINC000020036469 569332762 /nfs/dbraw/zinc/33/27/62/569332762.db2.gz LCSYSFBFQJRYFP-HAHDFKILSA-N 1 2 431.561 5.169 50 0 IKAALO Cl/C(=C\c1ccccc1)c1[nH+]c2ccc(Br)cn2c1NC1CCCCC1 ZINC000020138835 569336089 /nfs/dbraw/zinc/33/60/89/569336089.db2.gz PXTACGOJBJFIGH-AQTBWJFISA-N 1 2 430.777 6.578 50 0 IKAALO C[C@H](c1nnc(SCCSc2ccc(F)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000095469636 569371525 /nfs/dbraw/zinc/37/15/25/569371525.db2.gz NZVMJIXHLKSFIV-CQSZACIVSA-N 1 2 437.009 5.567 50 0 IKAALO O=C(NC(c1ccccc1)c1ccccc1)N(Cc1c[nH+]c2ccccn12)c1ccccc1 ZINC000096103004 569381911 /nfs/dbraw/zinc/38/19/11/569381911.db2.gz WMVRRVXZQLRYDK-UHFFFAOYSA-N 1 2 432.527 5.840 50 0 IKAALO CC(C)NC(=O)c1ccc(C[N@H+](Cc2ccccc2)Cc2ccc(C(F)(F)F)cc2)o1 ZINC000096299925 569392078 /nfs/dbraw/zinc/39/20/78/569392078.db2.gz QGNFJIAQHJTVGF-UHFFFAOYSA-N 1 2 430.470 5.639 50 0 IKAALO CC(C)NC(=O)c1ccc(C[N@@H+](Cc2ccccc2)Cc2ccc(C(F)(F)F)cc2)o1 ZINC000096299925 569392079 /nfs/dbraw/zinc/39/20/79/569392079.db2.gz QGNFJIAQHJTVGF-UHFFFAOYSA-N 1 2 430.470 5.639 50 0 IKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(C)c1 ZINC000096316831 569392848 /nfs/dbraw/zinc/39/28/48/569392848.db2.gz DJWZEVCXSLISAP-UHFFFAOYSA-N 1 2 448.636 5.086 50 0 IKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317294 569393382 /nfs/dbraw/zinc/39/33/82/569393382.db2.gz NSZNGDCBDITSGM-LJQANCHMSA-N 1 2 448.636 5.222 50 0 IKAALO O=C(NCCn1c(CCc2ccccc2)[nH+]c2ccccc21)c1ccccc1Br ZINC000096320563 569394087 /nfs/dbraw/zinc/39/40/87/569394087.db2.gz HVXQBHYIOHWEDS-UHFFFAOYSA-N 1 2 448.364 5.014 50 0 IKAALO O=C(NCCn1c(CCc2ccccc2)[nH+]c2ccccc21)c1ccc(Br)cc1 ZINC000096320568 569394091 /nfs/dbraw/zinc/39/40/91/569394091.db2.gz GCEKUHPUWDERGD-UHFFFAOYSA-N 1 2 448.364 5.014 50 0 IKAALO O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1C[NH+]1CCCCC1 ZINC000334163162 569402172 /nfs/dbraw/zinc/40/21/72/569402172.db2.gz NCQXQLVBCUXYNH-STZFKDTASA-N 1 2 442.968 5.399 50 0 IKAALO CC(C)c1cccc(C(C)C)c1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000096791825 569402341 /nfs/dbraw/zinc/40/23/41/569402341.db2.gz JFUUSLWVEXRTFH-UHFFFAOYSA-N 1 2 448.533 5.108 50 0 IKAALO Cc1nc(COc2ccccc2/C=C\C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cs1 ZINC000096936719 569402654 /nfs/dbraw/zinc/40/26/54/569402654.db2.gz KSNKFYJYNQLBAN-DVESRUBUSA-N 1 2 444.560 5.107 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2cccc(F)c2)c1C ZINC000002546540 569408874 /nfs/dbraw/zinc/40/88/74/569408874.db2.gz YZSISXMDWSTCCL-HSZRJFAPSA-N 1 2 431.536 6.353 50 0 IKAALO Cc1[nH+]c2cc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)ccc2n1-c1ccccc1 ZINC000028294774 569409633 /nfs/dbraw/zinc/40/96/33/569409633.db2.gz FTCLDJUSEXPFQO-UHFFFAOYSA-N 1 2 431.495 5.817 50 0 IKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccccc3F)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000002633604 569412686 /nfs/dbraw/zinc/41/26/86/569412686.db2.gz PTNPOSKRQISHOM-UHFFFAOYSA-N 1 2 448.567 5.616 50 0 IKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccccc3F)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000002633604 569412688 /nfs/dbraw/zinc/41/26/88/569412688.db2.gz PTNPOSKRQISHOM-UHFFFAOYSA-N 1 2 448.567 5.616 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2cc(C)ccc2OC)cc1 ZINC000002715174 569417919 /nfs/dbraw/zinc/41/79/19/569417919.db2.gz CODUQDWHAUAHTJ-UHFFFAOYSA-N 1 2 436.515 6.157 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 ZINC000002715012 569417937 /nfs/dbraw/zinc/41/79/37/569417937.db2.gz QNYQTACKFVKPOQ-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1Cl ZINC000002974980 569433564 /nfs/dbraw/zinc/43/35/64/569433564.db2.gz XHVUZENZOPCILO-UHFFFAOYSA-N 1 2 444.897 6.632 50 0 IKAALO Brc1ccc2[nH+]c(CSc3ncnc4sc5c(c43)CCCC5)cn2c1 ZINC000003183747 569441363 /nfs/dbraw/zinc/44/13/63/569441363.db2.gz DENHWUGWZPVFSK-UHFFFAOYSA-N 1 2 431.384 5.273 50 0 IKAALO C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(C(C)(C)C)cc2)nn(C[NH+]2CCCCC2)c1=S ZINC000003259378 569443189 /nfs/dbraw/zinc/44/31/89/569443189.db2.gz COXAQTAYYXUWOZ-KNQAVFIVSA-N 1 2 426.674 6.573 50 0 IKAALO Cc1cccc(C)c1NC(=O)C[NH+](CC(=O)Nc1c(C)cccc1C)C1CCCCCC1 ZINC000003279284 569443809 /nfs/dbraw/zinc/44/38/09/569443809.db2.gz QYTHFXHEPKSOAJ-UHFFFAOYSA-N 1 2 435.612 5.522 50 0 IKAALO CCn1c2ccccc2c2cc(NC(=O)C[NH+]3CCN(c4ccc(Cl)cc4)CC3)ccc21 ZINC000058139129 569448437 /nfs/dbraw/zinc/44/84/37/569448437.db2.gz ZGOPNFTTYBWGAM-UHFFFAOYSA-N 1 2 446.982 5.229 50 0 IKAALO C[C@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376542 569448651 /nfs/dbraw/zinc/44/86/51/569448651.db2.gz GWGDCIAVNWJTBL-CYBMUJFWSA-N 1 2 435.380 5.172 50 0 IKAALO Cc1nc2scc(-c3cccs3)c2c(Sc2nnc(C[NH+]3CCCCC3)o2)n1 ZINC000003416866 569450273 /nfs/dbraw/zinc/45/02/73/569450273.db2.gz YKBXNMFVJKTGML-UHFFFAOYSA-N 1 2 429.596 5.248 50 0 IKAALO COc1ccc(N(CC(=O)c2ccc(C3CCCCC3)cc2)C2=[NH+]CCCCC2)c(OC)c1 ZINC000003618657 569455058 /nfs/dbraw/zinc/45/50/58/569455058.db2.gz KHTTZDASURPRQT-UHFFFAOYSA-N 1 2 448.607 6.413 50 0 IKAALO CCOC(=O)[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1OC ZINC000003658721 569455845 /nfs/dbraw/zinc/45/58/45/569455845.db2.gz OJXUXUKHOMNICI-MRXNPFEDSA-N 1 2 433.533 5.140 50 0 IKAALO Fc1cc2cccnc2c(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2)c1 ZINC000031611823 569456887 /nfs/dbraw/zinc/45/68/87/569456887.db2.gz DGBMFZHLUGFCDN-UHFFFAOYSA-N 1 2 433.556 5.233 50 0 IKAALO COc1ccc(OC)c(-c2[nH+]c3ccc(Br)cn3c2NC2CCCCC2)c1 ZINC000004155303 569460538 /nfs/dbraw/zinc/46/05/38/569460538.db2.gz STFKWXMSMCYBEC-UHFFFAOYSA-N 1 2 430.346 5.526 50 0 IKAALO CCN(CC)C(=O)N1CCN(c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)CC1 ZINC000004254785 569461438 /nfs/dbraw/zinc/46/14/38/569461438.db2.gz UOROAZQAXXIJEN-UHFFFAOYSA-N 1 2 437.975 5.216 50 0 IKAALO COc1ccccc1[C@H](c1c(C)c(C)sc1NC(=O)c1cccs1)[NH+]1CCOCC1 ZINC000038546072 569463439 /nfs/dbraw/zinc/46/34/39/569463439.db2.gz OANBLECMUODEGD-OAQYLSRUSA-N 1 2 442.606 5.109 50 0 IKAALO CCN1CC[NH+]([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccccc2)CC1 ZINC000038546765 569463634 /nfs/dbraw/zinc/46/36/34/569463634.db2.gz ZAFIIJYPZMZJEH-QFIPXVFZSA-N 1 2 439.650 5.406 50 0 IKAALO Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(C)cc2)[NH+]2CCN(C)CC2)c1C ZINC000038546749 569463645 /nfs/dbraw/zinc/46/36/45/569463645.db2.gz MPXDDFUCOKNUOZ-QFIPXVFZSA-N 1 2 439.650 5.324 50 0 IKAALO Cc1sc(NC(=O)c2cccs2)c([C@@H](c2ccccc2)[NH+]2CCN(C)CC2)c1C ZINC000038546722 569463726 /nfs/dbraw/zinc/46/37/26/569463726.db2.gz DGHJGFJQLIJLNI-OAQYLSRUSA-N 1 2 425.623 5.016 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1cccs1)CCCC2)c1ccccc1 ZINC000038547493 569463780 /nfs/dbraw/zinc/46/37/80/569463780.db2.gz NNGQJWXLLPCCHL-HSZRJFAPSA-N 1 2 445.613 6.537 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1cccs1)CCCC2)c1ccccc1 ZINC000038547495 569463826 /nfs/dbraw/zinc/46/38/26/569463826.db2.gz NNGQJWXLLPCCHL-QHCPKHFHSA-N 1 2 445.613 6.537 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(C(C)C)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547888 569463969 /nfs/dbraw/zinc/46/39/69/569463969.db2.gz NIPLJJWXVVKQCS-XMMPIXPASA-N 1 2 445.588 6.876 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccsc1)CCCC2)c1ccco1 ZINC000038550678 569464002 /nfs/dbraw/zinc/46/40/02/569464002.db2.gz IFSDXZFUMQSAMP-OAQYLSRUSA-N 1 2 435.574 6.130 50 0 IKAALO CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C[NH+]1CCCCC1 ZINC000008433003 569464277 /nfs/dbraw/zinc/46/42/77/569464277.db2.gz KJBDBBKLFJGEOX-UHFFFAOYSA-N 1 2 448.588 5.683 50 0 IKAALO C[C@H](c1nnc(SCc2cc(-c3ccccc3)on2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000008723976 569471929 /nfs/dbraw/zinc/47/19/29/569471929.db2.gz JSBLFFAIGAQLLE-OAHLLOKOSA-N 1 2 439.972 5.491 50 0 IKAALO C[C@H](NC(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000008749844 569473361 /nfs/dbraw/zinc/47/33/61/569473361.db2.gz PHMCJPPPGLNKGP-KBXCAEBGSA-N 1 2 444.398 5.073 50 0 IKAALO C[C@H](NC(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000008749844 569473362 /nfs/dbraw/zinc/47/33/62/569473362.db2.gz PHMCJPPPGLNKGP-KBXCAEBGSA-N 1 2 444.398 5.073 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+](Cc1cccs1)Cc1cccs1 ZINC000008936346 569488059 /nfs/dbraw/zinc/48/80/59/569488059.db2.gz PLMRPFYLIYIVKH-UHFFFAOYSA-N 1 2 436.606 5.253 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1ccccc1Cc1ccccc1 ZINC000008943414 569488817 /nfs/dbraw/zinc/48/88/17/569488817.db2.gz BFTHXTYAKONWHP-UHFFFAOYSA-N 1 2 438.575 5.150 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1ccccc1Cc1ccccc1 ZINC000008943414 569488818 /nfs/dbraw/zinc/48/88/18/569488818.db2.gz BFTHXTYAKONWHP-UHFFFAOYSA-N 1 2 438.575 5.150 50 0 IKAALO Cn1c(COc2ccccc2Cl)nn(C[N@H+](C2CC2)[C@@H]2CCc3ccccc32)c1=S ZINC000040155476 569493939 /nfs/dbraw/zinc/49/39/39/569493939.db2.gz IBYOHLIBKLQKDG-HXUWFJFHSA-N 1 2 441.000 5.293 50 0 IKAALO Cn1c(COc2ccccc2Cl)nn(C[N@@H+](C2CC2)[C@@H]2CCc3ccccc32)c1=S ZINC000040155476 569493940 /nfs/dbraw/zinc/49/39/40/569493940.db2.gz IBYOHLIBKLQKDG-HXUWFJFHSA-N 1 2 441.000 5.293 50 0 IKAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000009056361 569499059 /nfs/dbraw/zinc/49/90/59/569499059.db2.gz OYNSRXLWKZWCDD-FDDCHVKYSA-N 1 2 448.636 5.191 50 0 IKAALO OCCCCn1c(-c2ccc(Cl)cc2)cn2c1[nH+]c(-c1ccccc1)c2-c1ccccc1 ZINC000009059594 569499367 /nfs/dbraw/zinc/49/93/67/569499367.db2.gz BGQNSTIUSJIVKA-UHFFFAOYSA-N 1 2 441.962 6.563 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1-c1[nH+]c2ccc(Cl)cn2c1Nc1ccc(C)cc1C ZINC000009210965 569511798 /nfs/dbraw/zinc/51/17/98/569511798.db2.gz FEYRNXMNWBGCLV-UHFFFAOYSA-N 1 2 441.966 6.818 50 0 IKAALO CC[N@H+](CCCNC(=O)c1ccc(-n2c(C)cc3ccccc32)s1)c1cccc(C)c1 ZINC000009229196 569513702 /nfs/dbraw/zinc/51/37/02/569513702.db2.gz ASPLEGDMIDMAPS-UHFFFAOYSA-N 1 2 431.605 5.955 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1ccc(-n2c(C)cc3ccccc32)s1)c1cccc(C)c1 ZINC000009229196 569513703 /nfs/dbraw/zinc/51/37/03/569513703.db2.gz ASPLEGDMIDMAPS-UHFFFAOYSA-N 1 2 431.605 5.955 50 0 IKAALO Cc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccc(C(C)C)cc1 ZINC000009289261 569519547 /nfs/dbraw/zinc/51/95/47/569519547.db2.gz JTENPBUEUSQQGE-SANMLTNESA-N 1 2 436.559 6.396 50 0 IKAALO COc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009291395 569519874 /nfs/dbraw/zinc/51/98/74/569519874.db2.gz QBQHUJAQWDHEPP-UNMCSNQZSA-N 1 2 434.337 5.954 50 0 IKAALO CCOc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2Cl)Nc2[nH+]c3ccccc3n21 ZINC000009292270 569519985 /nfs/dbraw/zinc/51/99/85/569519985.db2.gz OLTVZUDKSIEUPR-IFMALSPDSA-N 1 2 438.358 6.888 50 0 IKAALO Clc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)n3c4ccccc4[nH+]c3N2)cc1 ZINC000009292374 569519993 /nfs/dbraw/zinc/51/99/93/569519993.db2.gz XJGHNJDNTSCSLR-CTNGQTDRSA-N 1 2 438.756 6.599 50 0 IKAALO Clc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)n3c4ccccc4[nH+]c3N2)cc1 ZINC000009292554 569520030 /nfs/dbraw/zinc/52/00/30/569520030.db2.gz XJGHNJDNTSCSLR-FPOVZHCZSA-N 1 2 438.756 6.599 50 0 IKAALO CCOc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292837 569520052 /nfs/dbraw/zinc/52/00/52/569520052.db2.gz XLFGJRLYWRFFKK-JTHBVZDNSA-N 1 2 448.364 6.344 50 0 IKAALO CCOc1ccc([C@@H]2C[C@@H](c3ccc(Cl)c(Cl)c3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292784 569520056 /nfs/dbraw/zinc/52/00/56/569520056.db2.gz IVLNMHNMAUUHHO-GMAHTHKFSA-N 1 2 438.358 6.888 50 0 IKAALO CC(C)c1ccc([C@H]2C[C@@H](c3ccc(Cl)c(Cl)c3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292690 569520083 /nfs/dbraw/zinc/52/00/83/569520083.db2.gz PKHQQOBSUHZADT-LADGPHEKSA-N 1 2 436.386 7.613 50 0 IKAALO Clc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)n3c4ccccc4[nH+]c3N2)cc1 ZINC000009292695 569520116 /nfs/dbraw/zinc/52/01/16/569520116.db2.gz BJYTZTREKYKEEF-PZJWPPBQSA-N 1 2 438.756 6.599 50 0 IKAALO CC(C)c1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009308804 569521506 /nfs/dbraw/zinc/52/15/06/569521506.db2.gz XYWBWHPBOCBHCB-UPVQGACJSA-N 1 2 446.392 7.069 50 0 IKAALO CCOc1ccccc1[C@@H]1C[C@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009308852 569521520 /nfs/dbraw/zinc/52/15/20/569521520.db2.gz JHYBCWOKHOXHLG-IRLDBZIGSA-N 1 2 448.364 6.344 50 0 IKAALO CCOc1ccccc1[C@H]1C[C@@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009308855 569521589 /nfs/dbraw/zinc/52/15/89/569521589.db2.gz JHYBCWOKHOXHLG-RBBKRZOGSA-N 1 2 448.364 6.344 50 0 IKAALO CCCCc1noc(C[NH+]2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 ZINC000069878163 569522591 /nfs/dbraw/zinc/52/25/91/569522591.db2.gz IIMDWKMCAYIFPP-QFIPXVFZSA-N 1 2 439.604 5.101 50 0 IKAALO c1c(-c2ccccc2)n(Cc2ccccn2)c2[nH+]c(-c3ccccc3)c(-c3ccccc3)n12 ZINC000009428666 569533560 /nfs/dbraw/zinc/53/35/60/569533560.db2.gz WUFFASFLUGZKCW-UHFFFAOYSA-N 1 2 426.523 6.580 50 0 IKAALO O=C(Cn1c2ccccc2[nH+]c1NCc1ccccc1)Nc1c(Cl)cccc1Cl ZINC000009466391 569538200 /nfs/dbraw/zinc/53/82/00/569538200.db2.gz CNDUWRHLCWECJB-UHFFFAOYSA-N 1 2 425.319 5.594 50 0 IKAALO C[C@@H](c1nnc(SCC(=O)c2ccccc2F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009468710 569538669 /nfs/dbraw/zinc/53/86/69/569538669.db2.gz QNTAFWVFUMZWTD-INIZCTEOSA-N 1 2 442.535 5.067 50 0 IKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccccc1-c1ccccc1 ZINC000009479492 569539432 /nfs/dbraw/zinc/53/94/32/569539432.db2.gz MOEOGRDISJTPPM-UHFFFAOYSA-N 1 2 437.528 5.213 50 0 IKAALO CC[C@H](c1nnc(SCC(=O)c2c(C)[nH]c3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009549680 569546645 /nfs/dbraw/zinc/54/66/45/569546645.db2.gz HZSUECFUYFCNED-OAQYLSRUSA-N 1 2 447.608 5.104 50 0 IKAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)n1 ZINC000009572442 569547721 /nfs/dbraw/zinc/54/77/21/569547721.db2.gz CDGCSDJTPJXOGQ-UHFFFAOYSA-N 1 2 439.585 5.193 50 0 IKAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccccc1Oc1ccccc1 ZINC000009713156 569562496 /nfs/dbraw/zinc/56/24/96/569562496.db2.gz KDLFYQBGMUJOCB-JOCHJYFZSA-N 1 2 430.504 5.026 50 0 IKAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccccc1Oc1ccccc1 ZINC000009713156 569562497 /nfs/dbraw/zinc/56/24/97/569562497.db2.gz KDLFYQBGMUJOCB-JOCHJYFZSA-N 1 2 430.504 5.026 50 0 IKAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1Sc1ccccc1 ZINC000009714329 569562745 /nfs/dbraw/zinc/56/27/45/569562745.db2.gz XTNRXMSYNJBJHA-UHFFFAOYSA-N 1 2 445.588 5.127 50 0 IKAALO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1Nc1ccc(Oc2ccccc2)cc1 ZINC000009775677 569567023 /nfs/dbraw/zinc/56/70/23/569567023.db2.gz DKFGOBDOVNPRKQ-UHFFFAOYSA-N 1 2 428.488 6.346 50 0 IKAALO COc1ccccc1Nc1c2ccc(C(=O)Nc3ccccc3C)cc2[nH+]c2c1CCCC2 ZINC000009777053 569567125 /nfs/dbraw/zinc/56/71/25/569567125.db2.gz USZUWMHUAVZZOC-UHFFFAOYSA-N 1 2 437.543 6.427 50 0 IKAALO Cn1c(-c2ccc(-c3ccccc3)cc2)cn2cc(-c3cccc(Br)c3)[nH+]c21 ZINC000009805830 569568814 /nfs/dbraw/zinc/56/88/14/569568814.db2.gz KGHYNMNDQZJJHD-UHFFFAOYSA-N 1 2 428.333 6.436 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc(-c4ccccc4C)o3)c2c1C ZINC000009949834 569574290 /nfs/dbraw/zinc/57/42/90/569574290.db2.gz KIPBVVXYJQPLMM-UHFFFAOYSA-N 1 2 437.594 5.414 50 0 IKAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)c(OC)c1 ZINC000009952627 569574611 /nfs/dbraw/zinc/57/46/11/569574611.db2.gz BHTYNVTVRVYTCM-HXUWFJFHSA-N 1 2 446.507 5.054 50 0 IKAALO COc1ccc([C@H]2CCC[N@H+]2Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)c(OC)c1 ZINC000009952627 569574612 /nfs/dbraw/zinc/57/46/12/569574612.db2.gz BHTYNVTVRVYTCM-HXUWFJFHSA-N 1 2 446.507 5.054 50 0 IKAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1 ZINC000009975609 569576415 /nfs/dbraw/zinc/57/64/15/569576415.db2.gz UZRPBUFCDXIEDV-GOSISDBHSA-N 1 2 433.430 5.110 50 0 IKAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1 ZINC000009975609 569576416 /nfs/dbraw/zinc/57/64/16/569576416.db2.gz UZRPBUFCDXIEDV-GOSISDBHSA-N 1 2 433.430 5.110 50 0 IKAALO c1nn(-c2ccccc2)c2nc[nH+]c(SCc3nnc(-c4cc5c(s4)CCCC5)o3)c12 ZINC000010021688 569577226 /nfs/dbraw/zinc/57/72/26/569577226.db2.gz QGGPRMGEPQQLBC-UHFFFAOYSA-N 1 2 446.561 5.098 50 0 IKAALO O=C(/C=C/c1cccs1)N(CCCn1cc[nH+]c1)c1nc2ccc(Cl)cc2s1 ZINC000010381553 569581580 /nfs/dbraw/zinc/58/15/80/569581580.db2.gz GLGUNFGMLLHVCO-FNORWQNLSA-N 1 2 428.970 5.344 50 0 IKAALO O=C(c1cccs1)N(CCCn1cc[nH+]c1)c1nc2ccc(Br)cc2s1 ZINC000010381561 569581600 /nfs/dbraw/zinc/58/16/00/569581600.db2.gz JAZUMLKFJPJXSE-UHFFFAOYSA-N 1 2 447.383 5.054 50 0 IKAALO COc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCCC2=CCCCC2)cc1 ZINC000033298646 569587474 /nfs/dbraw/zinc/58/74/74/569587474.db2.gz RHUNQIRCNIOQBL-UHFFFAOYSA-N 1 2 435.593 5.344 50 0 IKAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C)CC2)sc(Cl)c1-c1ccc(C)cc1 ZINC000006142585 193882072 /nfs/dbraw/zinc/88/20/72/193882072.db2.gz RWWZGFBXSXFCSD-UHFFFAOYSA-N 1 2 434.989 5.224 50 0 IKAALO COc1cc(C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc(OC)c1OC ZINC000004757584 132273391 /nfs/dbraw/zinc/27/33/91/132273391.db2.gz OTCKLCWCJRMQQH-UHFFFAOYSA-N 1 2 449.551 5.058 50 0 IKAALO Cc1ccc(N2C(=O)c3ccccc3C(=C[NH2+]Nc3c(C)cc(C)cc3C)C2=O)c(C)c1 ZINC000006620093 132277979 /nfs/dbraw/zinc/27/79/79/132277979.db2.gz XTAKTGJGUUPKIC-HAHDFKILSA-N 1 2 425.532 5.373 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4ccccc4C)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000006833713 132279370 /nfs/dbraw/zinc/27/93/70/132279370.db2.gz UBRWALNEAVMETR-UHFFFAOYSA-N 1 2 428.580 5.155 50 0 IKAALO COc1ccc(NC(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000009573438 132322161 /nfs/dbraw/zinc/32/21/61/132322161.db2.gz BFQYIQMZRXMHSJ-UHFFFAOYSA-N 1 2 432.528 5.172 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NC3CCCCCC3)cc12 ZINC000009597990 132322767 /nfs/dbraw/zinc/32/27/67/132322767.db2.gz HFHZBXWBRXUAII-UHFFFAOYSA-N 1 2 436.600 5.091 50 0 IKAALO CC(C)Cc1cc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)n[nH]1 ZINC000020774351 519430568 /nfs/dbraw/zinc/43/05/68/519430568.db2.gz NGLJQATVGJEMAP-UHFFFAOYSA-N 1 2 434.559 5.265 50 0 IKAALO CC(C)CN(Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(F)cc1 ZINC000035981292 519718481 /nfs/dbraw/zinc/71/84/81/519718481.db2.gz OVVKYAARYKJQJB-UHFFFAOYSA-N 1 2 433.449 5.388 50 0 IKAALO CC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NC3CC3)cc2)[nH+]1 ZINC000036049783 519833024 /nfs/dbraw/zinc/83/30/24/519833024.db2.gz VDESYOUVOOBCCG-UHFFFAOYSA-N 1 2 446.620 5.421 50 0 IKAALO CC(C)c1ccc(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000020442757 519837323 /nfs/dbraw/zinc/83/73/23/519837323.db2.gz MJLGJDHBJZMZGY-UHFFFAOYSA-N 1 2 449.545 6.027 50 0 IKAALO CC(C)c1ccc([C@@H]([NH2+][C@H](C(=O)N2CCOCC2)c2ccccc2)c2cccs2)cc1 ZINC000012750942 519839329 /nfs/dbraw/zinc/83/93/29/519839329.db2.gz UGKPWVXFPQOZKT-RPBOFIJWSA-N 1 2 434.605 5.151 50 0 IKAALO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000012649548 519869909 /nfs/dbraw/zinc/86/99/09/519869909.db2.gz FFVKZRJEXHQYIT-QFIPXVFZSA-N 1 2 446.938 5.784 50 0 IKAALO CCCCC(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000022629546 519908326 /nfs/dbraw/zinc/90/83/26/519908326.db2.gz VJJIBTQESVLYPK-XMMPIXPASA-N 1 2 429.004 5.241 50 0 IKAALO CC[N@H+](CC(=O)Nc1ccccc1-c1ccccc1)Cc1ccc(Br)s1 ZINC000020814821 520366132 /nfs/dbraw/zinc/36/61/32/520366132.db2.gz BMZSQGCLNBVJJK-UHFFFAOYSA-N 1 2 429.383 5.638 50 0 IKAALO CC[N@@H+](CC(=O)Nc1ccccc1-c1ccccc1)Cc1ccc(Br)s1 ZINC000020814821 520366141 /nfs/dbraw/zinc/36/61/41/520366141.db2.gz BMZSQGCLNBVJJK-UHFFFAOYSA-N 1 2 429.383 5.638 50 0 IKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000022636659 520606784 /nfs/dbraw/zinc/60/67/84/520606784.db2.gz SXASOMFRQLLCIY-BWKNWUBXSA-N 1 2 443.031 5.487 50 0 IKAALO CCOc1cc(-c2csc3ccccc23)cc2c1OCC[N@H+](Cc1cn(C)nc1C)C2 ZINC000015071344 520614279 /nfs/dbraw/zinc/61/42/79/520614279.db2.gz SPORHUFVAOBKFN-UHFFFAOYSA-N 1 2 433.577 5.404 50 0 IKAALO CCOc1cc(-c2csc3ccccc23)cc2c1OCC[N@@H+](Cc1cn(C)nc1C)C2 ZINC000015071344 520614290 /nfs/dbraw/zinc/61/42/90/520614290.db2.gz SPORHUFVAOBKFN-UHFFFAOYSA-N 1 2 433.577 5.404 50 0 IKAALO CCCCc1ncc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)[nH]1 ZINC000012298573 521293623 /nfs/dbraw/zinc/29/36/23/521293623.db2.gz SAPMSGUPRIQRAZ-UHFFFAOYSA-N 1 2 434.559 5.409 50 0 IKAALO CCCc1cc(=O)oc2c1ccc1c2C[N@H+](CC(c2ccccc2)c2ccccc2)CO1 ZINC000020609821 521348011 /nfs/dbraw/zinc/34/80/11/521348011.db2.gz CXLPGPWGFNPSJE-UHFFFAOYSA-N 1 2 425.528 5.730 50 0 biogenic IKAALO CCCc1cc(=O)oc2c1ccc1c2C[N@@H+](CC(c2ccccc2)c2ccccc2)CO1 ZINC000020609821 521348022 /nfs/dbraw/zinc/34/80/22/521348022.db2.gz CXLPGPWGFNPSJE-UHFFFAOYSA-N 1 2 425.528 5.730 50 0 biogenic IKAALO CCCN(C)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1 ZINC000036049793 521516549 /nfs/dbraw/zinc/51/65/49/521516549.db2.gz BOADJMXSJLTNBE-UHFFFAOYSA-N 1 2 449.624 5.064 50 0 IKAALO CCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844813 521531754 /nfs/dbraw/zinc/53/17/54/521531754.db2.gz LJYDKVCAGIQAGV-UHFFFAOYSA-N 1 2 440.534 5.350 50 0 IKAALO CCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844813 521531763 /nfs/dbraw/zinc/53/17/63/521531763.db2.gz LJYDKVCAGIQAGV-UHFFFAOYSA-N 1 2 440.534 5.350 50 0 IKAALO COc1cc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(C(C)C)cc2)cc(OC)c1O ZINC000035606374 521906195 /nfs/dbraw/zinc/90/61/95/521906195.db2.gz FYCJCBONGVLZSM-UHFFFAOYSA-N 1 2 437.927 6.245 50 0 IKAALO COC(=O)c1ccc(-c2[nH+]c3ccccn3c2Nc2ccc(C)c(Br)c2)cc1 ZINC000035616346 521929736 /nfs/dbraw/zinc/92/97/36/521929736.db2.gz DVDLQZVYMDLEKL-UHFFFAOYSA-N 1 2 436.309 5.602 50 0 IKAALO CCc1[nH+]c(S[C@H](C)c2nnc(-c3cccs3)o2)nc(N)c1-c1ccc(Cl)cc1 ZINC000012564093 522410825 /nfs/dbraw/zinc/41/08/25/522410825.db2.gz INOQWENHHHVPFX-LLVKDONJSA-N 1 2 443.985 5.906 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1Cl ZINC000012758975 522801832 /nfs/dbraw/zinc/80/18/32/522801832.db2.gz IYOCRXKIZOGQGB-HSZRJFAPSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1Cl ZINC000012758975 522801843 /nfs/dbraw/zinc/80/18/43/522801843.db2.gz IYOCRXKIZOGQGB-HSZRJFAPSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(F)c3)cc1)=[NH+]CC2 ZINC000035332713 523022783 /nfs/dbraw/zinc/02/27/83/523022783.db2.gz CVOYXNOHKXFVQL-UHFFFAOYSA-N 1 2 433.483 5.075 50 0 IKAALO CCn1c(CCc2cccc(NC(=O)Nc3ccc4c(c3)OCCO4)c2)[nH+]c2ccccc21 ZINC000013347715 523181649 /nfs/dbraw/zinc/18/16/49/523181649.db2.gz NPJZTBSYNMJBRQ-UHFFFAOYSA-N 1 2 442.519 5.257 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1 ZINC000021664270 523183386 /nfs/dbraw/zinc/18/33/86/523183386.db2.gz ZHIFKDKXELWDCG-UHFFFAOYSA-N 1 2 447.604 5.766 50 0 IKAALO COc1ccc(-c2nc(C[N@H+](C)Cc3ccc(Br)cc3)cs2)cc1OC ZINC000012568888 523199049 /nfs/dbraw/zinc/19/90/49/523199049.db2.gz SMIAJLBGBQWWAT-UHFFFAOYSA-N 1 2 433.371 5.222 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+](C)Cc3ccc(Br)cc3)cs2)cc1OC ZINC000012568888 523199063 /nfs/dbraw/zinc/19/90/63/523199063.db2.gz SMIAJLBGBQWWAT-UHFFFAOYSA-N 1 2 433.371 5.222 50 0 IKAALO C[N@H+](Cn1nc(-c2cccnc2)n(C2CC2)c1=S)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000012733778 523616389 /nfs/dbraw/zinc/61/63/89/523616389.db2.gz PQRPMCNSBHXZJY-QHCPKHFHSA-N 1 2 445.567 5.629 50 0 IKAALO C[N@@H+](Cn1nc(-c2cccnc2)n(C2CC2)c1=S)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000012733778 523616401 /nfs/dbraw/zinc/61/64/01/523616401.db2.gz PQRPMCNSBHXZJY-QHCPKHFHSA-N 1 2 445.567 5.629 50 0 IKAALO C[N@H+](Cn1nc(-c2cccnc2)n(C2CC2)c1=S)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000012733780 523617959 /nfs/dbraw/zinc/61/79/59/523617959.db2.gz PQRPMCNSBHXZJY-HSZRJFAPSA-N 1 2 445.567 5.629 50 0 IKAALO C[N@@H+](Cn1nc(-c2cccnc2)n(C2CC2)c1=S)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000012733780 523617963 /nfs/dbraw/zinc/61/79/63/523617963.db2.gz PQRPMCNSBHXZJY-HSZRJFAPSA-N 1 2 445.567 5.629 50 0 IKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1ccc(C)cc1Cl)[C@H]2c1ccccc1 ZINC000021045801 523718073 /nfs/dbraw/zinc/71/80/73/523718073.db2.gz PTVZLDOVJKWKDR-DEOSSOPVSA-N 1 2 439.024 6.167 50 0 IKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1ccc(C)cc1Cl)[C@H]2c1ccccc1 ZINC000021045801 523718081 /nfs/dbraw/zinc/71/80/81/523718081.db2.gz PTVZLDOVJKWKDR-DEOSSOPVSA-N 1 2 439.024 6.167 50 0 IKAALO CCc1cc(=O)oc2c(C)c3c(cc12)C[N@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020609924 523742283 /nfs/dbraw/zinc/74/22/83/523742283.db2.gz ZZAPLDURMRDTEO-UHFFFAOYSA-N 1 2 425.528 5.648 50 0 biogenic IKAALO CCc1cc(=O)oc2c(C)c3c(cc12)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020609924 523742286 /nfs/dbraw/zinc/74/22/86/523742286.db2.gz ZZAPLDURMRDTEO-UHFFFAOYSA-N 1 2 425.528 5.648 50 0 biogenic IKAALO CCc1ccc(-c2cc(C(=O)Nc3ccc(CCc4[nH]c5ccccc5[nH+]4)cc3)n[nH]2)cc1 ZINC000021152202 523852482 /nfs/dbraw/zinc/85/24/82/523852482.db2.gz QITYCFOYERUHCB-UHFFFAOYSA-N 1 2 435.531 5.553 50 0 IKAALO CC[C@H](C)Cc1c(C)sc2[nH]c(C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)nc(=O)c12 ZINC000012908963 523905805 /nfs/dbraw/zinc/90/58/05/523905805.db2.gz FONVBWNPBIDONO-RDJZCZTQSA-N 1 2 445.654 5.124 50 0 IKAALO CC[C@H](C)Cc1c(C)sc2[nH]c(C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)nc(=O)c12 ZINC000012908963 523905810 /nfs/dbraw/zinc/90/58/10/523905810.db2.gz FONVBWNPBIDONO-RDJZCZTQSA-N 1 2 445.654 5.124 50 0 IKAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3cc(Br)ccc3Cl)n2)C1 ZINC000012759718 524099622 /nfs/dbraw/zinc/09/96/22/524099622.db2.gz LUMXAYMTTDXQBD-NSHDSACASA-N 1 2 428.783 5.043 50 0 IKAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3cc(Br)ccc3Cl)n2)C1 ZINC000012759718 524099627 /nfs/dbraw/zinc/09/96/27/524099627.db2.gz LUMXAYMTTDXQBD-NSHDSACASA-N 1 2 428.783 5.043 50 0 IKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC3CCCCC3)CC2)c1 ZINC000021159779 524112271 /nfs/dbraw/zinc/11/22/71/524112271.db2.gz GGYLASQXCXWUGK-UHFFFAOYSA-N 1 2 444.623 5.367 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)CCc4ccccc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889911 524118003 /nfs/dbraw/zinc/11/80/03/524118003.db2.gz JJUANJRWHMLKAL-UHFFFAOYSA-N 1 2 442.607 5.165 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc(C)[nH+]2)c1 ZINC000035889626 524118416 /nfs/dbraw/zinc/11/84/16/524118416.db2.gz PTJBIOYFZWXKAY-UHFFFAOYSA-N 1 2 428.580 5.020 50 0 IKAALO C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021161981 524135242 /nfs/dbraw/zinc/13/52/42/524135242.db2.gz QKLFCQZCEIIPEH-XXBNENTESA-N 1 2 448.586 5.135 50 0 IKAALO Cc1cccc(-n2c(SCc3cn4ccccc4[nH+]3)nnc2-c2ccc(Cl)cc2)c1 ZINC000012659300 524140864 /nfs/dbraw/zinc/14/08/64/524140864.db2.gz WZVITROLURQYTP-UHFFFAOYSA-N 1 2 431.952 5.836 50 0 IKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)c1 ZINC000035476841 524163428 /nfs/dbraw/zinc/16/34/28/524163428.db2.gz IULKIGBLRHOGRY-QHCPKHFHSA-N 1 2 429.545 5.914 50 0 IKAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3cc(Br)ccc3Cl)n2)C1 ZINC000012759714 524238400 /nfs/dbraw/zinc/23/84/00/524238400.db2.gz LUMXAYMTTDXQBD-LLVKDONJSA-N 1 2 428.783 5.043 50 0 IKAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3cc(Br)ccc3Cl)n2)C1 ZINC000012759714 524238413 /nfs/dbraw/zinc/23/84/13/524238413.db2.gz LUMXAYMTTDXQBD-LLVKDONJSA-N 1 2 428.783 5.043 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2c(F)cccc2F)C(C)C)o1 ZINC000035844767 524415822 /nfs/dbraw/zinc/41/58/22/524415822.db2.gz VGLPLCKHSCSCQH-UHFFFAOYSA-N 1 2 440.534 5.348 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2c(F)cccc2F)C(C)C)o1 ZINC000035844767 524415828 /nfs/dbraw/zinc/41/58/28/524415828.db2.gz VGLPLCKHSCSCQH-UHFFFAOYSA-N 1 2 440.534 5.348 50 0 IKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022637044 524446466 /nfs/dbraw/zinc/44/64/66/524446466.db2.gz YQUWNMQHMJSORE-XMMPIXPASA-N 1 2 443.031 5.487 50 0 IKAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+]2CCC[C@H](C(F)(F)F)C2)cc1Cl ZINC000035600958 524588162 /nfs/dbraw/zinc/58/81/62/524588162.db2.gz KGFLCLNPMXKFRV-HNAYVOBHSA-N 1 2 426.866 5.303 50 0 IKAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[N@H+]2CCC[C@H](C(F)(F)F)C2)cc1Cl ZINC000035600958 524588167 /nfs/dbraw/zinc/58/81/67/524588167.db2.gz KGFLCLNPMXKFRV-HNAYVOBHSA-N 1 2 426.866 5.303 50 0 IKAALO COc1ccccc1Nc1c(-c2cc(Br)ccc2O)[nH+]c2ccc(Cl)cn21 ZINC000035622060 524648475 /nfs/dbraw/zinc/64/84/75/524648475.db2.gz ZUCJWKCUZSUFMF-UHFFFAOYSA-N 1 2 444.716 5.875 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4cc(Cl)ccc4OC)ccc3[nH+]2)cc1 ZINC000020532794 524714365 /nfs/dbraw/zinc/71/43/65/524714365.db2.gz DDOARHRZVNCRKH-UHFFFAOYSA-N 1 2 447.922 6.210 50 0 IKAALO COc1ccccc1[C@@H](Nc1cccc[nH+]1)c1cc(C)sc1NC(=O)c1ccccc1 ZINC000035476846 524741694 /nfs/dbraw/zinc/74/16/94/524741694.db2.gz HKDOHEQNAKTTPW-HSZRJFAPSA-N 1 2 429.545 5.914 50 0 IKAALO Cc1ccccc1-n1c(=S)n(C[N@@H+]2CCC[C@@H]2c2cccs2)nc1-c1cccnc1 ZINC000012551040 525024352 /nfs/dbraw/zinc/02/43/52/525024352.db2.gz OLCWJOJHJJRGRF-HXUWFJFHSA-N 1 2 433.606 5.630 50 0 IKAALO Cc1ccccc1-n1c(=S)n(C[N@H+]2CCC[C@@H]2c2cccs2)nc1-c1cccnc1 ZINC000012551040 525024362 /nfs/dbraw/zinc/02/43/62/525024362.db2.gz OLCWJOJHJJRGRF-HXUWFJFHSA-N 1 2 433.606 5.630 50 0 IKAALO Cc1ccccc1-n1c(SCc2cn3ccccc3[nH+]2)nnc1-c1cc2occc2n1C ZINC000020927102 525026410 /nfs/dbraw/zinc/02/64/10/525026410.db2.gz ZBXWUYZESUUXQI-UHFFFAOYSA-N 1 2 440.532 5.267 50 0 IKAALO Cc1ccc(NC(=O)NCCn2c3ccccc3[nH+]c2CCc2ccccc2)c(Cl)c1 ZINC000032951468 525160445 /nfs/dbraw/zinc/16/04/45/525160445.db2.gz PFLUWZJTXDUFPC-UHFFFAOYSA-N 1 2 432.955 5.605 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000021160042 525209113 /nfs/dbraw/zinc/20/91/13/525209113.db2.gz NHLDSCPSFKIEKS-NHCUHLMSSA-N 1 2 444.623 5.114 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(C)c4)cc3)nc(C)[nH+]2)cc1 ZINC000021795639 525322449 /nfs/dbraw/zinc/32/24/49/525322449.db2.gz BBAVPDOVYOLJRT-UHFFFAOYSA-N 1 2 438.535 6.533 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(C)c4)cc3)[nH+]c(C)n2)cc1 ZINC000021795639 525322457 /nfs/dbraw/zinc/32/24/57/525322457.db2.gz BBAVPDOVYOLJRT-UHFFFAOYSA-N 1 2 438.535 6.533 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3C)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805836 525431712 /nfs/dbraw/zinc/43/17/12/525431712.db2.gz IOSIQQGHXCADAC-MHZLTWQESA-N 1 2 447.542 6.029 50 0 IKAALO Cc1cccn2cc(COc3cccc(C(=O)N[C@@H]4CCSc5ccccc54)c3)[nH+]c12 ZINC000012539237 525472319 /nfs/dbraw/zinc/47/23/19/525472319.db2.gz DNWOGCGZHPITSW-JOCHJYFZSA-N 1 2 429.545 5.189 50 0 IKAALO Cc1cccn2cc(COc3cccc(C(=O)N[C@H]4CCSc5ccccc54)c3)[nH+]c12 ZINC000012539239 525474415 /nfs/dbraw/zinc/47/44/15/525474415.db2.gz DNWOGCGZHPITSW-QFIPXVFZSA-N 1 2 429.545 5.189 50 0 IKAALO Cc1c(C)c(=O)oc2c(C)c3c(cc12)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610398 525672949 /nfs/dbraw/zinc/67/29/49/525672949.db2.gz LPTYLJSDTZCXLB-UHFFFAOYSA-N 1 2 425.528 5.702 50 0 biogenic IKAALO Cc1c(C)c(=O)oc2c(C)c3c(cc12)C[N@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610398 525672959 /nfs/dbraw/zinc/67/29/59/525672959.db2.gz LPTYLJSDTZCXLB-UHFFFAOYSA-N 1 2 425.528 5.702 50 0 biogenic IKAALO COc1cccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)C2CC2)c1 ZINC000035979658 525792505 /nfs/dbraw/zinc/79/25/05/525792505.db2.gz CBPHPOPAWPUGFW-UHFFFAOYSA-N 1 2 430.335 5.052 50 0 IKAALO COc1cccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)c(Cl)c2)C(C)C)c1 ZINC000035979790 525793280 /nfs/dbraw/zinc/79/32/80/525793280.db2.gz ANUFOBJCGJUKKM-UHFFFAOYSA-N 1 2 432.351 5.298 50 0 IKAALO Cc1ccsc1C[N@H+](C)Cn1nc(-c2ccncc2)n(-c2ccc(F)cc2)c1=S ZINC000012543845 525840104 /nfs/dbraw/zinc/84/01/04/525840104.db2.gz FASJPRDDMVTNLP-UHFFFAOYSA-N 1 2 425.558 5.064 50 0 IKAALO Cc1ccsc1C[N@@H+](C)Cn1nc(-c2ccncc2)n(-c2ccc(F)cc2)c1=S ZINC000012543845 525840110 /nfs/dbraw/zinc/84/01/10/525840110.db2.gz FASJPRDDMVTNLP-UHFFFAOYSA-N 1 2 425.558 5.064 50 0 IKAALO Cc1c2ccc3ccccc3c2oc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000021600955 525967798 /nfs/dbraw/zinc/96/77/98/525967798.db2.gz SRUJNDCXNMMMKZ-OAQYLSRUSA-N 1 2 429.907 5.801 50 0 IKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000012554255 526015301 /nfs/dbraw/zinc/01/53/01/526015301.db2.gz JNOUMFJSCLPXCS-ZIAGYGMSSA-N 1 2 432.952 5.046 50 0 IKAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1cccc(Cl)c1 ZINC000012557987 526015245 /nfs/dbraw/zinc/01/52/45/526015245.db2.gz AELIIVQRFVIIDR-KBPBESRZSA-N 1 2 432.952 5.046 50 0 IKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)CC(C)C)cc1 ZINC000035979607 526076995 /nfs/dbraw/zinc/07/69/95/526076995.db2.gz QONSDBUKDAOYSO-UHFFFAOYSA-N 1 2 430.379 5.845 50 0 IKAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012919384 526168471 /nfs/dbraw/zinc/16/84/71/526168471.db2.gz FPXJQOTZFUPRAH-FQEVSTJZSA-N 1 2 447.423 5.467 50 0 IKAALO Cc1cc(Br)ccc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012919384 526168479 /nfs/dbraw/zinc/16/84/79/526168479.db2.gz FPXJQOTZFUPRAH-FQEVSTJZSA-N 1 2 447.423 5.467 50 0 IKAALO C[C@@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000012797285 526177473 /nfs/dbraw/zinc/17/74/73/526177473.db2.gz JKOSSRJUGPXJQP-LBPRGKRZSA-N 1 2 433.455 5.456 50 0 IKAALO C[C@@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000012797285 526177483 /nfs/dbraw/zinc/17/74/83/526177483.db2.gz JKOSSRJUGPXJQP-LBPRGKRZSA-N 1 2 433.455 5.456 50 0 IKAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)N(C)Cc4nc5ccccc5s4)c3)cn2c1 ZINC000022375395 526250287 /nfs/dbraw/zinc/25/02/87/526250287.db2.gz QGEDIIJTCTZFQP-UHFFFAOYSA-N 1 2 442.544 5.104 50 0 IKAALO C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162528 526256734 /nfs/dbraw/zinc/25/67/34/526256734.db2.gz JOFZLRQFZVDRKO-CVDCTZTESA-N 1 2 448.586 5.135 50 0 IKAALO Fc1ccc(-n2c(=S)n(C[N@@H+]3CCC[C@@H]3c3cccs3)nc2-c2ccncc2)cc1 ZINC000012544043 526320246 /nfs/dbraw/zinc/32/02/46/526320246.db2.gz LNQKHAHSGDBGIM-LJQANCHMSA-N 1 2 437.569 5.460 50 0 IKAALO Fc1ccc(-n2c(=S)n(C[N@H+]3CCC[C@@H]3c3cccs3)nc2-c2ccncc2)cc1 ZINC000012544043 526320250 /nfs/dbraw/zinc/32/02/50/526320250.db2.gz LNQKHAHSGDBGIM-LJQANCHMSA-N 1 2 437.569 5.460 50 0 IKAALO Fc1ccc(OCc2nc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)cs2)cc1 ZINC000012895781 526359078 /nfs/dbraw/zinc/35/90/78/526359078.db2.gz SBPLGBZTJWMHEI-UHFFFAOYSA-N 1 2 439.581 5.851 50 0 IKAALO Fc1ccccc1N1CC[NH+]([C@H](c2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)CC1 ZINC000021538430 526413977 /nfs/dbraw/zinc/41/39/77/526413977.db2.gz CUUGDCDPPHHIKA-QHCPKHFHSA-N 1 2 448.929 5.441 50 0 IKAALO O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c3ccc(F)cc3[nH+]c2C2CCC2)CC1 ZINC000012242065 526590958 /nfs/dbraw/zinc/59/09/58/526590958.db2.gz AEDJARDXUUWJHA-UHFFFAOYSA-N 1 2 443.526 5.310 50 0 IKAALO O=C(CCc1cn2ccccc2[nH+]1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccc1F ZINC000012439057 526635233 /nfs/dbraw/zinc/63/52/33/526635233.db2.gz PGCHYJNFSGYOLI-HHHXNRCGSA-N 1 2 438.506 5.062 50 0 IKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023333960 526671580 /nfs/dbraw/zinc/67/15/80/526671580.db2.gz YZYBVLJXKIGGMO-HSZRJFAPSA-N 1 2 443.349 5.680 50 0 IKAALO O=C(NCc1ccc(F)cc1)[C@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1 ZINC000034906563 526673598 /nfs/dbraw/zinc/67/35/98/526673598.db2.gz RLQSXNGYSIPFAU-QFIPXVFZSA-N 1 2 448.586 5.289 50 0 IKAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000012756439 526702376 /nfs/dbraw/zinc/70/23/76/526702376.db2.gz WSNZJJVSLWHNNM-AWEZNQCLSA-N 1 2 432.895 5.040 50 0 IKAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000012756439 526702382 /nfs/dbraw/zinc/70/23/82/526702382.db2.gz WSNZJJVSLWHNNM-AWEZNQCLSA-N 1 2 432.895 5.040 50 0 IKAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000012913052 526702603 /nfs/dbraw/zinc/70/26/03/526702603.db2.gz WNQQHNWRMMSTIL-CQSZACIVSA-N 1 2 432.895 5.040 50 0 IKAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000012913052 526702612 /nfs/dbraw/zinc/70/26/12/526702612.db2.gz WNQQHNWRMMSTIL-CQSZACIVSA-N 1 2 432.895 5.040 50 0 IKAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000013056323 526782140 /nfs/dbraw/zinc/78/21/40/526782140.db2.gz BOECVUCEARZOEF-UHFFFAOYSA-N 1 2 437.996 5.252 50 0 IKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(N2CCCCC2)cc1 ZINC000012686931 526815016 /nfs/dbraw/zinc/81/50/16/526815016.db2.gz GBRRELZCMLQOLO-DEOSSOPVSA-N 1 2 437.634 5.386 50 0 IKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(N2CCCCC2)cc1 ZINC000012686931 526815024 /nfs/dbraw/zinc/81/50/24/526815024.db2.gz GBRRELZCMLQOLO-DEOSSOPVSA-N 1 2 437.634 5.386 50 0 IKAALO Clc1ccc(-c2nnc([C@@H](c3ccccc3)[NH+]3CCN(c4ccccc4)CC3)o2)cc1 ZINC000021916582 526935908 /nfs/dbraw/zinc/93/59/08/526935908.db2.gz WNCNPHVLQKNTTE-HSZRJFAPSA-N 1 2 430.939 5.302 50 0 IKAALO O=C(N[C@H](CCn1cc[nH+]c1)c1ccccc1)c1ccc2oc(Cc3ccccc3)nc2c1 ZINC000012433731 526993963 /nfs/dbraw/zinc/99/39/63/526993963.db2.gz VZRYVNWDSACRTA-HSZRJFAPSA-N 1 2 436.515 5.177 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NC(=O)Nc2ccc(Br)cc2)c1 ZINC000013347786 527050997 /nfs/dbraw/zinc/05/09/97/527050997.db2.gz WOLRSZWXPGRDEY-UHFFFAOYSA-N 1 2 449.352 5.765 50 0 IKAALO O=C(Nc1ccc(F)cc1)[C@@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 ZINC000012792819 527202732 /nfs/dbraw/zinc/20/27/32/527202732.db2.gz WUSYGXRAOPQFAB-QFIPXVFZSA-N 1 2 440.902 5.110 50 0 IKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]([NH2+][C@H]1CCOc2ccccc21)c1ccccc1 ZINC000012750529 527331457 /nfs/dbraw/zinc/33/14/57/527331457.db2.gz QYHDDDJIQPLJKA-UNMCSNQZSA-N 1 2 426.438 5.499 50 0 IKAALO O=C(Nc1cccc(Cl)c1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106555 527340991 /nfs/dbraw/zinc/34/09/91/527340991.db2.gz SKGWYGHAYXZESN-UHFFFAOYSA-N 1 2 445.954 5.092 50 0 IKAALO O=C(Nc1nc(C[NH+]2CCCCC2)cs1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000022289554 527508244 /nfs/dbraw/zinc/50/82/44/527508244.db2.gz BGSGTMLQLZFUFG-UHFFFAOYSA-N 1 2 449.605 5.296 50 0 IKAALO O=C(NC1CCCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162030 527519654 /nfs/dbraw/zinc/51/96/54/527519654.db2.gz MAHCYPIHWPBLJV-UHFFFAOYSA-N 1 2 448.586 5.279 50 0 IKAALO FC(F)(F)c1ccccc1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000012135284 527686754 /nfs/dbraw/zinc/68/67/54/527686754.db2.gz MWJVPZZUYHVNFP-UHFFFAOYSA-N 1 2 432.515 5.564 50 0 IKAALO CCCC[C@@H](CC)C(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2C(C)C)CC1 ZINC000006834753 535346836 /nfs/dbraw/zinc/34/68/36/535346836.db2.gz QPGBMZAUODAGFE-JOCHJYFZSA-N 1 2 436.644 5.749 50 0 IKAALO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000001448760 555699651 /nfs/dbraw/zinc/69/96/51/555699651.db2.gz JWLKURGCMIHCEW-QFIPXVFZSA-N 1 2 440.565 5.031 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(NC(C)=O)cc2)cc1 ZINC000001447648 555699665 /nfs/dbraw/zinc/69/96/65/555699665.db2.gz PAUAMTOHSHEHOB-UHFFFAOYSA-N 1 2 449.514 5.798 50 0 IKAALO CC(=O)C1=NN(c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177879 555752772 /nfs/dbraw/zinc/75/27/72/555752772.db2.gz KWADJGLMIMVVAH-NDEPHWFRSA-N 1 2 438.575 5.832 50 0 IKAALO Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002252977 555762514 /nfs/dbraw/zinc/76/25/14/555762514.db2.gz HVIDBYNCYALGIW-VXKWHMMOSA-N 1 2 432.936 5.514 50 0 IKAALO Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002252815 555762622 /nfs/dbraw/zinc/76/26/22/555762622.db2.gz ONCNOMCVRTYXEL-RPWUZVMVSA-N 1 2 444.897 5.592 50 0 IKAALO COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002917820 555862835 /nfs/dbraw/zinc/86/28/35/555862835.db2.gz BWAJXCFVOFBIHP-YADHBBJMSA-N 1 2 448.935 5.214 50 0 IKAALO Cc1ccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)cc1 ZINC000034755707 555900846 /nfs/dbraw/zinc/90/08/46/555900846.db2.gz GNAUVEBATOXLCW-UHFFFAOYSA-N 1 2 446.570 5.511 50 0 IKAALO Cc1ccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)cc1 ZINC000034755707 555900847 /nfs/dbraw/zinc/90/08/47/555900847.db2.gz GNAUVEBATOXLCW-UHFFFAOYSA-N 1 2 446.570 5.511 50 0 IKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccsc2)CC3)c(F)c1 ZINC000034755867 555901043 /nfs/dbraw/zinc/90/10/43/555901043.db2.gz FDSFDQZYNPYMAU-UHFFFAOYSA-N 1 2 442.535 5.157 50 0 IKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccsc2)CC3)c(F)c1 ZINC000034755867 555901046 /nfs/dbraw/zinc/90/10/46/555901046.db2.gz FDSFDQZYNPYMAU-UHFFFAOYSA-N 1 2 442.535 5.157 50 0 IKAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@H+](Cc1cccc(C)c1)CC2 ZINC000034755887 555901100 /nfs/dbraw/zinc/90/11/00/555901100.db2.gz RQLIMYJREDMGLR-UHFFFAOYSA-N 1 2 444.579 5.135 50 0 IKAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034755887 555901102 /nfs/dbraw/zinc/90/11/02/555901102.db2.gz RQLIMYJREDMGLR-UHFFFAOYSA-N 1 2 444.579 5.135 50 0 IKAALO O=C(O/C(=C/c1[nH+]ccn1CCOc1ccccc1)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000003877062 555950297 /nfs/dbraw/zinc/95/02/97/555950297.db2.gz IMWFZZDNCWEIOK-HKOYGPOVSA-N 1 2 446.453 5.595 50 0 IKAALO Clc1ccc(COc2cccc(CNc3ccc([NH+]4CCCC4)cc3)c2)c(Cl)c1 ZINC000004397259 555992999 /nfs/dbraw/zinc/99/29/99/555992999.db2.gz ZGLGXHNYQYVZLH-UHFFFAOYSA-N 1 2 427.375 6.785 50 0 IKAALO Brc1ccc(C/[NH+]=c2\ccccn2Cc2ccc(Br)cc2)cc1 ZINC000004502117 555998061 /nfs/dbraw/zinc/99/80/61/555998061.db2.gz MRWZKRIOVSVTFA-ZBJSNUHESA-N 1 2 432.159 5.162 50 0 IKAALO Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c3)[nH+]c12 ZINC000006142805 556077472 /nfs/dbraw/zinc/07/74/72/556077472.db2.gz VQQRUAIWARDHCV-UHFFFAOYSA-N 1 2 432.332 5.417 50 0 IKAALO CC(=O)c1ccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3c(cc(C)cc3C)s2)cc1 ZINC000010583940 556115046 /nfs/dbraw/zinc/11/50/46/556115046.db2.gz XCUGQYYERADOKW-UHFFFAOYSA-N 1 2 432.549 5.049 50 0 IKAALO CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1 ZINC000002974768 556152924 /nfs/dbraw/zinc/15/29/24/556152924.db2.gz YSSRQQNALGWLKD-UHFFFAOYSA-N 1 2 437.478 5.929 50 0 IKAALO COc1ccccc1[C@H](Nc1cccc[nH+]1)c1c(C)c(C)sc1NC(=O)c1ccco1 ZINC000008385091 556160899 /nfs/dbraw/zinc/16/08/99/556160899.db2.gz QJBGJXQXWFQXPM-QFIPXVFZSA-N 1 2 433.533 5.815 50 0 IKAALO Cc1cccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)C[N@H+](C)CC4)c1 ZINC000008448591 556180771 /nfs/dbraw/zinc/18/07/71/556180771.db2.gz NOVBDZFIWUWQPR-UHFFFAOYSA-N 1 2 434.590 5.156 50 0 aggregator IKAALO Cc1cccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)C[N@@H+](C)CC4)c1 ZINC000008448591 556180773 /nfs/dbraw/zinc/18/07/73/556180773.db2.gz NOVBDZFIWUWQPR-UHFFFAOYSA-N 1 2 434.590 5.156 50 0 aggregator IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccs2)c(OC)c1 ZINC000008706496 556201161 /nfs/dbraw/zinc/20/11/61/556201161.db2.gz UFIMGEFGWXDQDG-JOCHJYFZSA-N 1 2 446.532 5.043 50 0 IKAALO c1c(-c2ccccc2)n(CCc2ccccc2)c2[nH+]c(-c3ccccc3)c(-c3ccccc3)n12 ZINC000008739410 556205792 /nfs/dbraw/zinc/20/57/92/556205792.db2.gz HQKRGXOFVPWRHV-UHFFFAOYSA-N 1 2 439.562 7.380 50 0 IKAALO COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000009288250 556272716 /nfs/dbraw/zinc/27/27/16/556272716.db2.gz TZYXSTYPPMOHEX-QHCPKHFHSA-N 1 2 428.467 5.112 50 0 IKAALO Cc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccccc1Cl ZINC000009288299 556272803 /nfs/dbraw/zinc/27/28/03/556272803.db2.gz VGTWAKNGFSAGPT-HSZRJFAPSA-N 1 2 428.923 5.926 50 0 IKAALO Cc1nnc(Nc2ccc3c(c2)[nH+]c2n3CCN([C@H](C)c3ccccc3)C2)c2ccccc12 ZINC000009408894 556287798 /nfs/dbraw/zinc/28/77/98/556287798.db2.gz HKJFLXORILOVQX-LJQANCHMSA-N 1 2 434.547 5.608 50 0 IKAALO C[C@@H](c1nnc(SCCCOc2ccc(Cl)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032739567 556300075 /nfs/dbraw/zinc/30/00/75/556300075.db2.gz AWYYOAOLAFTSMJ-HNNXBMFYSA-N 1 2 434.968 5.244 50 0 IKAALO S=c1n(C[N@@H+]2CC[C@H](c3ccccc3)C2)nc(COc2ccccc2)n1-c1ccccc1 ZINC000009614324 556303699 /nfs/dbraw/zinc/30/36/99/556303699.db2.gz KXMAZWIKBGZDDL-QFIPXVFZSA-N 1 2 442.588 5.429 50 0 IKAALO S=c1n(C[N@H+]2CC[C@H](c3ccccc3)C2)nc(COc2ccccc2)n1-c1ccccc1 ZINC000009614324 556303705 /nfs/dbraw/zinc/30/37/05/556303705.db2.gz KXMAZWIKBGZDDL-QFIPXVFZSA-N 1 2 442.588 5.429 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cccc3ccccc32)cc1 ZINC000013804138 556310793 /nfs/dbraw/zinc/31/07/93/556310793.db2.gz BDRGHXLMIZXACS-UHFFFAOYSA-N 1 2 425.517 5.008 50 0 IKAALO CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)n2c3ccccc3[nH+]c2N1 ZINC000010060176 556324445 /nfs/dbraw/zinc/32/44/45/556324445.db2.gz GUOOLVMZYUMEED-JOCHJYFZSA-N 1 2 448.448 5.983 50 0 IKAALO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCCC[C@H]1c1[nH+]ccn1C ZINC000011820054 556361985 /nfs/dbraw/zinc/36/19/85/556361985.db2.gz LHSVEIZNSRIBEW-DEOSSOPVSA-N 1 2 428.536 5.903 50 0 IKAALO O=C(Nc1nc(C[NH+]2CCCCC2)cs1)c1ccccc1OCc1ccc(F)cc1 ZINC000014161313 556378208 /nfs/dbraw/zinc/37/82/08/556378208.db2.gz GNDUNVVUBAQKNF-UHFFFAOYSA-N 1 2 425.529 5.099 50 0 IKAALO c1ccc(COC2CC[NH+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cc1 ZINC000012052923 556392678 /nfs/dbraw/zinc/39/26/78/556392678.db2.gz ZZPAEVGFNZQRDD-UHFFFAOYSA-N 1 2 439.559 5.431 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000014238676 556400287 /nfs/dbraw/zinc/40/02/87/556400287.db2.gz IJDONRLDMHUFLR-HSZRJFAPSA-N 1 2 442.346 5.003 50 0 IKAALO C[N@H+](Cc1ccc(Cl)c(Cl)c1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000014238676 556400291 /nfs/dbraw/zinc/40/02/91/556400291.db2.gz IJDONRLDMHUFLR-HSZRJFAPSA-N 1 2 442.346 5.003 50 0 IKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3C(=O)c3ccccc3)c2cc1OC ZINC000012419759 556404311 /nfs/dbraw/zinc/40/43/11/556404311.db2.gz YETBRSURMWWBQE-UHFFFAOYSA-N 1 2 443.499 5.091 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012977945 556422704 /nfs/dbraw/zinc/42/27/04/556422704.db2.gz DPWRBLURZLIBRP-NDEPHWFRSA-N 1 2 444.575 5.215 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012977945 556422707 /nfs/dbraw/zinc/42/27/07/556422707.db2.gz DPWRBLURZLIBRP-NDEPHWFRSA-N 1 2 444.575 5.215 50 0 IKAALO O=C(NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000028288484 556448136 /nfs/dbraw/zinc/44/81/36/556448136.db2.gz YJNLJCSFWDGILQ-LJQANCHMSA-N 1 2 445.346 5.057 50 0 IKAALO O=C(NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000028288487 556448144 /nfs/dbraw/zinc/44/81/44/556448144.db2.gz YJNLJCSFWDGILQ-IBGZPJMESA-N 1 2 445.346 5.057 50 0 IKAALO CC(C)c1ccc([C@@H](CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000028290439 556449453 /nfs/dbraw/zinc/44/94/53/556449453.db2.gz BXABOFJIPGNWEB-FICPYRFJSA-N 1 2 434.624 5.310 50 0 IKAALO CC(C)c1ccc([C@H](CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000028290442 556449578 /nfs/dbraw/zinc/44/95/78/556449578.db2.gz BXABOFJIPGNWEB-UFCYUWOPSA-N 1 2 434.624 5.310 50 0 IKAALO COc1cccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)c1 ZINC000013058731 556449720 /nfs/dbraw/zinc/44/97/20/556449720.db2.gz CWMAZESHSQWZAL-QHCPKHFHSA-N 1 2 436.577 5.047 50 0 IKAALO COc1cccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)c1 ZINC000013058729 556449808 /nfs/dbraw/zinc/44/98/08/556449808.db2.gz CWMAZESHSQWZAL-HSZRJFAPSA-N 1 2 436.577 5.047 50 0 IKAALO Cc1ccc(C)c(NC(=O)C[N@@H+](C)Cc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)c1 ZINC000013059572 556450139 /nfs/dbraw/zinc/45/01/39/556450139.db2.gz LOGYLLGUGKQGLT-UHFFFAOYSA-N 1 2 449.982 5.588 50 0 IKAALO Cc1ccc(C)c(NC(=O)C[N@H+](C)Cc2ccc(C(=O)Nc3ccc(Cl)c(C)c3)cc2)c1 ZINC000013059572 556450141 /nfs/dbraw/zinc/45/01/41/556450141.db2.gz LOGYLLGUGKQGLT-UHFFFAOYSA-N 1 2 449.982 5.588 50 0 IKAALO C[C@H]1CCC[N@H+](Cn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)C1 ZINC000013063529 556452049 /nfs/dbraw/zinc/45/20/49/556452049.db2.gz UICYCVNVCRPXPA-KRWDZBQOSA-N 1 2 428.989 5.325 50 0 IKAALO C[C@H]1CCC[N@@H+](Cn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)C1 ZINC000013063529 556452055 /nfs/dbraw/zinc/45/20/55/556452055.db2.gz UICYCVNVCRPXPA-KRWDZBQOSA-N 1 2 428.989 5.325 50 0 IKAALO CC1CC[NH+](Cn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)CC1 ZINC000013071535 556453698 /nfs/dbraw/zinc/45/36/98/556453698.db2.gz HWYYNLKMEIQBOD-UHFFFAOYSA-N 1 2 428.989 5.325 50 0 IKAALO O=C(NCc1ccc(OC(F)F)cc1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000028437545 556455087 /nfs/dbraw/zinc/45/50/87/556455087.db2.gz SGPKIRKXFZXNJO-UHFFFAOYSA-N 1 2 439.487 5.158 50 0 IKAALO CCn1c(=S)n(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013098355 556459154 /nfs/dbraw/zinc/45/91/54/556459154.db2.gz MFSZHPBSVAXFFC-KDOFPFPSSA-N 1 2 425.429 6.020 50 0 IKAALO CCn1c(=S)n(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013098355 556459158 /nfs/dbraw/zinc/45/91/58/556459158.db2.gz MFSZHPBSVAXFFC-KDOFPFPSSA-N 1 2 425.429 6.020 50 0 IKAALO O[C@@H](c1ccc2c(c1)C[N@@H+](Cc1cccnc1)CCO2)C(c1ccccc1)c1ccccc1 ZINC000014991429 556475148 /nfs/dbraw/zinc/47/51/48/556475148.db2.gz GJDNROXVPRTSEQ-LJAQVGFWSA-N 1 2 436.555 5.342 50 0 IKAALO O[C@@H](c1ccc2c(c1)C[N@H+](Cc1cccnc1)CCO2)C(c1ccccc1)c1ccccc1 ZINC000014991429 556475152 /nfs/dbraw/zinc/47/51/52/556475152.db2.gz GJDNROXVPRTSEQ-LJAQVGFWSA-N 1 2 436.555 5.342 50 0 IKAALO Cc1ccccc1-c1cccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2C)c1 ZINC000015005122 556481664 /nfs/dbraw/zinc/48/16/64/556481664.db2.gz SIOKBKIVMVHEGV-UHFFFAOYSA-N 1 2 429.593 5.110 50 0 IKAALO Cc1ccccc1-c1cccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2C)c1 ZINC000015005122 556481667 /nfs/dbraw/zinc/48/16/67/556481667.db2.gz SIOKBKIVMVHEGV-UHFFFAOYSA-N 1 2 429.593 5.110 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2cccc(Br)c2)[NH2+][C@H]1c1cccc(Br)c1 ZINC000013154601 556493285 /nfs/dbraw/zinc/49/32/85/556493285.db2.gz QLAGUGWBFPPFDV-FRVJLOGJSA-N 1 2 437.175 5.439 50 0 IKAALO Cc1cc(N2CCC[C@@H]2c2nc(-c3ccccc3)c(C(C)C)o2)nc(-c2ccncc2)[nH+]1 ZINC000072301737 556525748 /nfs/dbraw/zinc/52/57/48/556525748.db2.gz LOIUVZPGYRMAEX-OAQYLSRUSA-N 1 2 425.536 5.967 50 0 IKAALO COc1cc(Nc2[nH+]cnc3c2c(C)c(C)n3-c2cccc(Cl)c2)cc(OC)c1OC ZINC000032960522 556567806 /nfs/dbraw/zinc/56/78/06/556567806.db2.gz MBWSAQSGUWBVBA-UHFFFAOYSA-N 1 2 438.915 5.460 50 0 IKAALO CCOC1CC[NH+]([C@@H](C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)CC1 ZINC000072309119 556569333 /nfs/dbraw/zinc/56/93/33/556569333.db2.gz OOZPLCYGLOUGHZ-JOCHJYFZSA-N 1 2 439.556 5.130 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)CCc3ccc(OC)cc3)cc2)[nH+]c2ccccc21 ZINC000032960756 556570887 /nfs/dbraw/zinc/57/08/87/556570887.db2.gz PHRHEICIGZSEIR-UHFFFAOYSA-N 1 2 427.548 5.421 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000032960767 556571024 /nfs/dbraw/zinc/57/10/24/556571024.db2.gz ALGCDWRMDBPWIU-UHFFFAOYSA-N 1 2 448.364 5.856 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CCC[N@H+](Cc2coc4ccc(Cl)cc4c2=O)[C@@H]3CCC1 ZINC000022078070 556577870 /nfs/dbraw/zinc/57/78/70/556577870.db2.gz DESGKTCCECPWDI-HSZRJFAPSA-N 1 2 432.951 5.993 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CCC[N@@H+](Cc2coc4ccc(Cl)cc4c2=O)[C@@H]3CCC1 ZINC000022078070 556577872 /nfs/dbraw/zinc/57/78/72/556577872.db2.gz DESGKTCCECPWDI-HSZRJFAPSA-N 1 2 432.951 5.993 50 0 IKAALO CN1CC[NH+]([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)c2ccccc2)CC1 ZINC000022938221 556578434 /nfs/dbraw/zinc/57/84/34/556578434.db2.gz SUDIGEWKAXAVIZ-HSZRJFAPSA-N 1 2 431.561 5.083 50 0 IKAALO S=c1n(C[NH+]2CCC(c3ccccc3)CC2)nc(Cc2ccccc2)n1-c1ccccc1 ZINC000016192626 556588776 /nfs/dbraw/zinc/58/87/76/556588776.db2.gz CBKVDQTYOCSCPT-UHFFFAOYSA-N 1 2 440.616 5.831 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2cccc(Br)c2)[NH2+][C@@H]1c1cccc(Br)c1 ZINC000036075332 556592621 /nfs/dbraw/zinc/59/26/21/556592621.db2.gz QLAGUGWBFPPFDV-CMKMFDCUSA-N 1 2 437.175 5.439 50 0 IKAALO Cc1c(C)n(-c2cc(F)cc(F)c2)c2nc[nH+]c(Nc3cccc(Br)c3)c12 ZINC000032975761 556600344 /nfs/dbraw/zinc/60/03/44/556600344.db2.gz NZZPJUQXAVSOIV-UHFFFAOYSA-N 1 2 429.268 5.822 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C)C(=O)N(C)Cc3ccccc3)c2cc1C ZINC000037397555 556602923 /nfs/dbraw/zinc/60/29/23/556602923.db2.gz BGZRDJUIXOLFSE-HXUWFJFHSA-N 1 2 429.539 5.603 50 0 IKAALO CCOc1cc(C[N@H+](Cc2nc(-c3ccc(Cl)cc3)no2)C2CC2)ccc1OC(F)F ZINC000016419347 556605975 /nfs/dbraw/zinc/60/59/75/556605975.db2.gz HTPYFPKMPNXSRO-UHFFFAOYSA-N 1 2 449.885 5.555 50 0 IKAALO CCOc1cc(C[N@@H+](Cc2nc(-c3ccc(Cl)cc3)no2)C2CC2)ccc1OC(F)F ZINC000016419347 556605979 /nfs/dbraw/zinc/60/59/79/556605979.db2.gz HTPYFPKMPNXSRO-UHFFFAOYSA-N 1 2 449.885 5.555 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1cccc(F)c1)CCCC2)c1ccco1 ZINC000038550626 556614280 /nfs/dbraw/zinc/61/42/80/556614280.db2.gz XGXWUFXLMIJVLU-QHCPKHFHSA-N 1 2 447.535 6.208 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccc(F)cc1)CCCC2)c1ccco1 ZINC000038550622 556614297 /nfs/dbraw/zinc/61/42/97/556614297.db2.gz SAWMWGUMVCTYGH-QHCPKHFHSA-N 1 2 447.535 6.208 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccccc1)CCCC2)c1ccco1 ZINC000038550599 556614314 /nfs/dbraw/zinc/61/43/14/556614314.db2.gz YNUPGFXJXGMWEQ-QHCPKHFHSA-N 1 2 429.545 6.069 50 0 IKAALO COc1cc2c(cc1OC)C[N@@H+]([C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1)CC2 ZINC000016554135 556615306 /nfs/dbraw/zinc/61/53/06/556615306.db2.gz QPNINFJSBXCNDN-SANMLTNESA-N 1 2 430.548 5.059 50 0 IKAALO COc1cc2c(cc1OC)C[N@H+]([C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1)CC2 ZINC000016554135 556615310 /nfs/dbraw/zinc/61/53/10/556615310.db2.gz QPNINFJSBXCNDN-SANMLTNESA-N 1 2 430.548 5.059 50 0 IKAALO Cc1noc(C)c1CSc1ccccc1C(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000016684968 556625442 /nfs/dbraw/zinc/62/54/42/556625442.db2.gz KAJGHGQZMALQBY-INIZCTEOSA-N 1 2 432.549 5.260 50 0 IKAALO Cc1ccc(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1C ZINC000016685432 556625470 /nfs/dbraw/zinc/62/54/70/556625470.db2.gz XRXDQTLCSANPBH-INIZCTEOSA-N 1 2 428.989 5.135 50 0 IKAALO C[C@H](C(=O)c1ccccc1)[NH+]1CCC(N(C(=O)OCc2ccccc2)c2ccccc2)CC1 ZINC000016698267 556629231 /nfs/dbraw/zinc/62/92/31/556629231.db2.gz MFTMGXVFBCJAAM-JOCHJYFZSA-N 1 2 442.559 5.566 50 0 IKAALO O=C(NCCCn1cc[nH+]c1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21 ZINC000017094302 556657659 /nfs/dbraw/zinc/65/76/59/556657659.db2.gz RJKOFWGHULOCBT-UHFFFAOYSA-N 1 2 425.319 5.225 50 0 IKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c(NC(=O)c2ccccc2)s1 ZINC000043220758 556661564 /nfs/dbraw/zinc/66/15/64/556661564.db2.gz NVZMVCALQXHURJ-QFIPXVFZSA-N 1 2 433.964 6.559 50 0 IKAALO CCCn1c(CCc2ccccc2NC(=O)[C@H](CC)c2ccccc2)[nH+]c2ccccc21 ZINC000033019755 556684549 /nfs/dbraw/zinc/68/45/49/556684549.db2.gz QLNWLWWRYRIFRY-HSZRJFAPSA-N 1 2 425.576 6.364 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NC(=O)c1ccc(Br)cc1 ZINC000033019830 556684837 /nfs/dbraw/zinc/68/48/37/556684837.db2.gz VWCULASGCHWZPN-UHFFFAOYSA-N 1 2 434.337 5.373 50 0 IKAALO O=C(Nc1c2c([nH+]c3ccccc31)N(Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000018142462 556685005 /nfs/dbraw/zinc/68/50/05/556685005.db2.gz MXCTUWTYSBLDEZ-UHFFFAOYSA-N 1 2 437.587 5.952 50 0 IKAALO Cn1c(CCc2ccccc2)[nH+]c2cc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 ZINC000033020595 556685637 /nfs/dbraw/zinc/68/56/37/556685637.db2.gz RWYCSPQGGAQNTG-UHFFFAOYSA-N 1 2 428.923 5.746 50 0 IKAALO CC(C)(C)c1cc(C2CCCCC2)cc(C[NH+]2CCOCC2)c1OC(=O)c1cccnc1 ZINC000019203499 556707757 /nfs/dbraw/zinc/70/77/57/556707757.db2.gz AMXZOXUGGXCKHA-UHFFFAOYSA-N 1 2 436.596 5.478 50 0 IKAALO Brc1ccc(C[C@@H](Cc2[nH]c3ccccc3[nH+]2)c2nc3ccccc3[nH]2)cc1 ZINC000000865564 556723990 /nfs/dbraw/zinc/72/39/90/556723990.db2.gz RGZMWEGSLHICGY-INIZCTEOSA-N 1 2 431.337 5.771 50 0 IKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2cccc(C)c2)CC1 ZINC000072328434 556725487 /nfs/dbraw/zinc/72/54/87/556725487.db2.gz IGHGPSKGEWLEOW-UHFFFAOYSA-N 1 2 436.987 5.005 50 0 IKAALO CCCOc1ccc(CNc2c(C(=O)N3CCCCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000072328462 556725904 /nfs/dbraw/zinc/72/59/04/556725904.db2.gz DHNSGUPUEQRDEN-UHFFFAOYSA-N 1 2 437.971 5.915 50 0 IKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1NCc1ccccc1C(F)(F)F ZINC000072328537 556725964 /nfs/dbraw/zinc/72/59/64/556725964.db2.gz ZGTSODHAGKKNCD-UHFFFAOYSA-N 1 2 435.877 6.001 50 0 IKAALO O=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(Br)cc1)[NH2+][C@@H]2c1ccc(Br)cc1 ZINC000013765312 556728638 /nfs/dbraw/zinc/72/86/38/556728638.db2.gz QVDGXRZENJEJRK-FCGDIQPGSA-N 1 2 449.186 5.583 50 0 IKAALO Cc1ccc2nc(-c3ccc(NC(=O)C[NH+]4CCN(c5ccccc5)CC4)cc3)sc2c1 ZINC000054254233 556729514 /nfs/dbraw/zinc/72/95/14/556729514.db2.gz XBOYUBCNSWXCGF-UHFFFAOYSA-N 1 2 442.588 5.032 50 0 IKAALO Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000055073669 556734029 /nfs/dbraw/zinc/73/40/29/556734029.db2.gz STCBKXNXPIOBHG-UHFFFAOYSA-N 1 2 425.532 5.345 50 0 IKAALO COc1ccc(-c2nc(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)o2)c(F)c1 ZINC000055153088 556736207 /nfs/dbraw/zinc/73/62/07/556736207.db2.gz PHCGJGDZQMOPKN-UHFFFAOYSA-N 1 2 449.448 5.139 50 0 IKAALO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@H+](Cc2ccccc2C(F)(F)F)C3)n1 ZINC000055168143 556736537 /nfs/dbraw/zinc/73/65/37/556736537.db2.gz LTMFGKHRHMCAIT-UHFFFAOYSA-N 1 2 444.453 5.179 50 0 IKAALO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@@H+](Cc2ccccc2C(F)(F)F)C3)n1 ZINC000055168143 556736541 /nfs/dbraw/zinc/73/65/41/556736541.db2.gz LTMFGKHRHMCAIT-UHFFFAOYSA-N 1 2 444.453 5.179 50 0 IKAALO COc1cccc(-c2nc(C[N@H+](Cc3scnc3C)Cc3ccccc3)c(C)o2)c1OC ZINC000055253921 556739021 /nfs/dbraw/zinc/73/90/21/556739021.db2.gz PRYCYCBZJZZHOQ-UHFFFAOYSA-N 1 2 449.576 5.635 50 0 IKAALO COc1cccc(-c2nc(C[N@@H+](Cc3scnc3C)Cc3ccccc3)c(C)o2)c1OC ZINC000055253921 556739024 /nfs/dbraw/zinc/73/90/24/556739024.db2.gz PRYCYCBZJZZHOQ-UHFFFAOYSA-N 1 2 449.576 5.635 50 0 IKAALO COc1ccc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1OCc1ccccc1 ZINC000019359239 556745580 /nfs/dbraw/zinc/74/55/80/556745580.db2.gz YMCFCVMIJLQECB-MDWZMJQESA-N 1 2 428.576 5.105 50 0 IKAALO O=c1nc(C[N@@H+]2CCC[C@@H]2c2cccs2)[nH]c2scc(-c3ccc(Cl)cc3)c21 ZINC000058160621 556764547 /nfs/dbraw/zinc/76/45/47/556764547.db2.gz IQULCRXJCQEOFC-MRXNPFEDSA-N 1 2 427.982 5.704 50 0 IKAALO O=c1nc(C[N@H+]2CCC[C@@H]2c2cccs2)[nH]c2scc(-c3ccc(Cl)cc3)c21 ZINC000058160621 556764550 /nfs/dbraw/zinc/76/45/50/556764550.db2.gz IQULCRXJCQEOFC-MRXNPFEDSA-N 1 2 427.982 5.704 50 0 IKAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000058176679 556769784 /nfs/dbraw/zinc/76/97/84/556769784.db2.gz PJLNUOMILGETQC-AREMUKBSSA-N 1 2 440.547 5.083 50 0 IKAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000058176679 556769785 /nfs/dbraw/zinc/76/97/85/556769785.db2.gz PJLNUOMILGETQC-AREMUKBSSA-N 1 2 440.547 5.083 50 0 IKAALO COc1ccccc1NC(=O)CCCCC(=O)Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1 ZINC000058305317 556779128 /nfs/dbraw/zinc/77/91/28/556779128.db2.gz ZZZWRSFJFFUXMY-UHFFFAOYSA-N 1 2 446.551 5.033 50 0 IKAALO O=C(C(c1ccccc1)c1ccccc1)N1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1 ZINC000062129309 556790728 /nfs/dbraw/zinc/79/07/28/556790728.db2.gz BKBARNSVVARKBF-UHFFFAOYSA-N 1 2 435.571 5.621 50 0 IKAALO CC(C)(C)c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(C(C)(C)C)c1O ZINC000019536292 556794083 /nfs/dbraw/zinc/79/40/83/556794083.db2.gz KDMZCSDPGKOIGA-UHFFFAOYSA-N 1 2 438.612 5.034 50 0 IKAALO C[C@@H](c1nc2ccccc2n1C(F)F)[NH+]1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 ZINC000059258655 556796378 /nfs/dbraw/zinc/79/63/78/556796378.db2.gz AVXZWHRMZQHEBY-ZDUSSCGKSA-N 1 2 448.901 5.202 50 0 IKAALO C[C@H](c1nc2ccccc2n1C(F)F)[NH+]1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 ZINC000059258657 556796409 /nfs/dbraw/zinc/79/64/09/556796409.db2.gz AVXZWHRMZQHEBY-CYBMUJFWSA-N 1 2 448.901 5.202 50 0 IKAALO O=C(Nc1ccc(OC(F)(F)F)cc1)OC1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000059602181 556803102 /nfs/dbraw/zinc/80/31/02/556803102.db2.gz QUDPFNRHCIUVKC-UHFFFAOYSA-N 1 2 442.437 5.608 50 0 IKAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1 ZINC000003389286 556814035 /nfs/dbraw/zinc/81/40/35/556814035.db2.gz YNOHHYQXBXIXNY-UHFFFAOYSA-N 1 2 426.438 5.007 50 0 IKAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1 ZINC000003389286 556814039 /nfs/dbraw/zinc/81/40/39/556814039.db2.gz YNOHHYQXBXIXNY-UHFFFAOYSA-N 1 2 426.438 5.007 50 0 IKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccco2)s1 ZINC000064790082 556826657 /nfs/dbraw/zinc/82/66/57/556826657.db2.gz BFIWKTFSLKCDCJ-NRFANRHFSA-N 1 2 433.489 5.227 50 0 IKAALO COc1ccc(OC)c([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)c1 ZINC000064790087 556826663 /nfs/dbraw/zinc/82/66/63/556826663.db2.gz YCCSTSPOQXGOPD-JOCHJYFZSA-N 1 2 449.532 5.516 50 0 IKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccco2)s1 ZINC000064790081 556826727 /nfs/dbraw/zinc/82/67/27/556826727.db2.gz BFIWKTFSLKCDCJ-OAQYLSRUSA-N 1 2 433.489 5.227 50 0 IKAALO Cc1ccccc1-c1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc2n1 ZINC000019646367 556840513 /nfs/dbraw/zinc/84/05/13/556840513.db2.gz WHDJEZJDGYQYBY-UKTHLTGXSA-N 1 2 447.582 5.681 50 0 IKAALO CCc1ccccc1S(=O)(=O)Nc1ccccc1CCc1[nH+]c2ccccc2n1CC ZINC000033116530 556862324 /nfs/dbraw/zinc/86/23/24/556862324.db2.gz ZZLBGVDEPGFAIZ-UHFFFAOYSA-N 1 2 433.577 5.205 50 0 IKAALO Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1 ZINC000033116576 556862331 /nfs/dbraw/zinc/86/23/31/556862331.db2.gz RRQQKOKLAAYZDL-UHFFFAOYSA-N 1 2 425.941 5.111 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1cc(C)c(C)cc1C ZINC000033116528 556862379 /nfs/dbraw/zinc/86/23/79/556862379.db2.gz GWDZDUOTTPGYQJ-UHFFFAOYSA-N 1 2 447.604 5.567 50 0 IKAALO COc1ccc(Cl)cc1NC(=O)NCCn1c(CCc2ccccc2)[nH+]c2ccccc21 ZINC000033252140 556892416 /nfs/dbraw/zinc/89/24/16/556892416.db2.gz MSEAKVXQPWQXAM-UHFFFAOYSA-N 1 2 448.954 5.305 50 0 IKAALO CCOc1ccc(NC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1 ZINC000033252148 556892435 /nfs/dbraw/zinc/89/24/35/556892435.db2.gz XQVSBTFDHXEBND-UHFFFAOYSA-N 1 2 428.536 5.042 50 0 IKAALO Cc1ccccc1OCCn1c2ccccc2n(Cc2ccc(Br)cc2)c1=[NH2+] ZINC000019799507 556916956 /nfs/dbraw/zinc/91/69/56/556916956.db2.gz IBZIUAJOVALDNF-UHFFFAOYSA-N 1 2 436.353 5.120 50 0 IKAALO CCOc1ccc(C2=C(C[NH+]3CCOCC3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000019802689 556917989 /nfs/dbraw/zinc/91/79/89/556917989.db2.gz SDILMVGNWPKUBF-HHHXNRCGSA-N 1 2 445.534 5.492 50 0 IKAALO C[N@@H+]1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3c(-c3ccccc3)c2C1 ZINC000019889368 556938589 /nfs/dbraw/zinc/93/85/89/556938589.db2.gz BSUBHIPYCVXNAS-UHFFFAOYSA-N 1 2 448.979 5.439 50 0 IKAALO C[N@H+]1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3c(-c3ccccc3)c2C1 ZINC000019889368 556938595 /nfs/dbraw/zinc/93/85/95/556938595.db2.gz BSUBHIPYCVXNAS-UHFFFAOYSA-N 1 2 448.979 5.439 50 0 IKAALO COc1ccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)cc1OCc1ccccc1 ZINC000019889514 556938873 /nfs/dbraw/zinc/93/88/73/556938873.db2.gz MRWCPRGKUQSHIE-UHFFFAOYSA-N 1 2 436.983 5.245 50 0 IKAALO COc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OCc1ccccc1 ZINC000019889514 556938877 /nfs/dbraw/zinc/93/88/77/556938877.db2.gz MRWCPRGKUQSHIE-UHFFFAOYSA-N 1 2 436.983 5.245 50 0 IKAALO COc1ccc(C[NH+]2CCN(Cc3ccccc3Cl)CC2)cc1OCc1ccccc1 ZINC000019889512 556938944 /nfs/dbraw/zinc/93/89/44/556938944.db2.gz NTMIDSFQGWHLQP-UHFFFAOYSA-N 1 2 436.983 5.245 50 0 IKAALO COc1ccc(CN2CC[NH+](Cc3ccccc3Cl)CC2)cc1OCc1ccccc1 ZINC000019889512 556938947 /nfs/dbraw/zinc/93/89/47/556938947.db2.gz NTMIDSFQGWHLQP-UHFFFAOYSA-N 1 2 436.983 5.245 50 0 IKAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1C ZINC000019909280 556942867 /nfs/dbraw/zinc/94/28/67/556942867.db2.gz XNMCDGUXEVOQSO-UHFFFAOYSA-N 1 2 448.632 5.016 50 0 IKAALO Cc1ccc(-n2c(=O)c3c(nc2SCCc2ccccc2)sc2c3CC[N@@H+](C)C2)cc1 ZINC000019997876 556957351 /nfs/dbraw/zinc/95/73/51/556957351.db2.gz NGORKLMUQWVWDZ-UHFFFAOYSA-N 1 2 447.629 5.078 50 0 IKAALO Cc1ccc(-n2c(=O)c3c(nc2SCCc2ccccc2)sc2c3CC[N@H+](C)C2)cc1 ZINC000019997876 556957354 /nfs/dbraw/zinc/95/73/54/556957354.db2.gz NGORKLMUQWVWDZ-UHFFFAOYSA-N 1 2 447.629 5.078 50 0 IKAALO C[C@@H](NC(=O)C1CCN(c2[nH]c3ccc(Cl)cc3[nH+]2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000033269073 556987398 /nfs/dbraw/zinc/98/73/98/556987398.db2.gz IQTGCQULLSBNJQ-SIGOSDGXSA-N 1 2 441.019 5.154 50 0 IKAALO Cc1ccc([C@H]2CC(c3ccc(N(C)C)cc3)=[NH+]N2C(=S)NCc2ccccc2)cc1 ZINC000097104916 556987672 /nfs/dbraw/zinc/98/76/72/556987672.db2.gz AVOUREOPWHVWMR-RUZDIDTESA-N 1 2 428.605 5.287 50 0 IKAALO C[C@H](NC(=O)C1CCN(c2[nH]c3ccc(Cl)cc3[nH+]2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000033269074 556987678 /nfs/dbraw/zinc/98/76/78/556987678.db2.gz IQTGCQULLSBNJQ-SBNSQYLKSA-N 1 2 441.019 5.154 50 0 IKAALO Cc1nc(COc2cccc(/C=C\C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)c2)cs1 ZINC000096936718 557009755 /nfs/dbraw/zinc/00/97/55/557009755.db2.gz HZMLYGNMTCBKPQ-HJLMUGLJSA-N 1 2 444.560 5.107 50 0 IKAALO CSc1nc2sc3c(c2c(SCc2ccc(Cl)cc2Cl)n1)CC[N@H+](C)C3 ZINC000020393568 557013038 /nfs/dbraw/zinc/01/30/38/557013038.db2.gz OALSMSLAUVSZDI-UHFFFAOYSA-N 1 2 442.462 6.000 50 0 IKAALO CSc1nc2sc3c(c2c(SCc2ccc(Cl)cc2Cl)n1)CC[N@@H+](C)C3 ZINC000020393568 557013040 /nfs/dbraw/zinc/01/30/40/557013040.db2.gz OALSMSLAUVSZDI-UHFFFAOYSA-N 1 2 442.462 6.000 50 0 IKAALO CSc1nc2sc3c(c2c(SCc2ccc(OC(C)C)cc2)n1)CC[N@H+](C)C3 ZINC000020395005 557013351 /nfs/dbraw/zinc/01/33/51/557013351.db2.gz BMRHWHYINCVIDI-UHFFFAOYSA-N 1 2 431.652 5.481 50 0 IKAALO CSc1nc2sc3c(c2c(SCc2ccc(OC(C)C)cc2)n1)CC[N@@H+](C)C3 ZINC000020395005 557013353 /nfs/dbraw/zinc/01/33/53/557013353.db2.gz BMRHWHYINCVIDI-UHFFFAOYSA-N 1 2 431.652 5.481 50 0 IKAALO CC1(C)CCc2cc(C[NH+]3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2O1 ZINC000020421674 557015163 /nfs/dbraw/zinc/01/51/63/557015163.db2.gz WIFSRGUDXNZYNH-UHFFFAOYSA-N 1 2 439.909 5.180 50 0 IKAALO Cc1ccc(C)n1-c1ccc[nH+]c1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000032944425 557025675 /nfs/dbraw/zinc/02/56/75/557025675.db2.gz LNUTWOVUMGKBGW-UHFFFAOYSA-N 1 2 426.923 5.137 50 0 IKAALO Cc1cccc([C@H](O)c2c[nH+]cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C ZINC000082048768 557056528 /nfs/dbraw/zinc/05/65/28/557056528.db2.gz MRSWAVYGHKFFDV-PMERELPUSA-N 1 2 444.578 6.422 50 0 IKAALO CN1CC[NH+](Cc2cccc(NC(=O)c3ccccc3SCc3cccs3)c2)CC1 ZINC000048343418 557071321 /nfs/dbraw/zinc/07/13/21/557071321.db2.gz XYECBARWLUTIGW-UHFFFAOYSA-N 1 2 437.634 5.040 50 0 IKAALO CCCn1c(=S)n(C[N@H+](Cc2ccc3ccccc3c2)C2CC2)nc1-c1ccncc1 ZINC000048374489 557075754 /nfs/dbraw/zinc/07/57/54/557075754.db2.gz PKDLPKYRFAFAMR-UHFFFAOYSA-N 1 2 429.593 5.661 50 0 IKAALO CCCn1c(=S)n(C[N@@H+](Cc2ccc3ccccc3c2)C2CC2)nc1-c1ccncc1 ZINC000048374489 557075758 /nfs/dbraw/zinc/07/57/58/557075758.db2.gz PKDLPKYRFAFAMR-UHFFFAOYSA-N 1 2 429.593 5.661 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2F)c(C)c1 ZINC000004768009 557098856 /nfs/dbraw/zinc/09/88/56/557098856.db2.gz GKDBFPVWCXHJGZ-DEOSSOPVSA-N 1 2 426.495 5.720 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000004768004 557098870 /nfs/dbraw/zinc/09/88/70/557098870.db2.gz NCZZDYJSOQMMEC-XMMPIXPASA-N 1 2 426.495 5.720 50 0 IKAALO C[N@@H+]1CCc2nc(NC(=O)c3cccc(Oc4cccc(C(F)(F)F)c4)c3)sc2C1 ZINC000023609374 557101041 /nfs/dbraw/zinc/10/10/41/557101041.db2.gz AONBXWLOQUFSBH-UHFFFAOYSA-N 1 2 433.455 5.194 50 0 IKAALO C[N@H+]1CCc2nc(NC(=O)c3cccc(Oc4cccc(C(F)(F)F)c4)c3)sc2C1 ZINC000023609374 557101045 /nfs/dbraw/zinc/10/10/45/557101045.db2.gz AONBXWLOQUFSBH-UHFFFAOYSA-N 1 2 433.455 5.194 50 0 IKAALO Cc1cccc(-c2nc(C[NH+]3CCC(C(=O)Nc4cccc5ccccc54)CC3)no2)c1 ZINC000033327672 557110307 /nfs/dbraw/zinc/11/03/07/557110307.db2.gz SVYMSYKIGQHWJD-UHFFFAOYSA-N 1 2 426.520 5.049 50 0 IKAALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000004786471 557119320 /nfs/dbraw/zinc/11/93/20/557119320.db2.gz WYCBINHYUQABOH-QFIPXVFZSA-N 1 2 449.341 6.271 50 0 IKAALO COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004786968 557119495 /nfs/dbraw/zinc/11/94/95/557119495.db2.gz DNZAUNVIOKZOEV-VWLOTQADSA-N 1 2 438.531 5.589 50 0 IKAALO O=C(Oc1ccc2ccccc2c1C[NH+]1CCOCC1)c1ccccc1Oc1ccccc1 ZINC000023243018 557122373 /nfs/dbraw/zinc/12/23/73/557122373.db2.gz WQGXJMNSDLPQJA-UHFFFAOYSA-N 1 2 439.511 5.684 50 0 IKAALO CCc1oc2ccccc2c1C[N@H+](C)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023968411 557128363 /nfs/dbraw/zinc/12/83/63/557128363.db2.gz UQEAFKIFAMTKQN-MHZLTWQESA-N 1 2 441.531 5.005 50 0 IKAALO CCc1oc2ccccc2c1C[N@@H+](C)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023968411 557128369 /nfs/dbraw/zinc/12/83/69/557128369.db2.gz UQEAFKIFAMTKQN-MHZLTWQESA-N 1 2 441.531 5.005 50 0 IKAALO C[N@H+](Cc1ccc(-c2ccc(Br)cc2)o1)Cc1nc2ccsc2c(=O)[nH]1 ZINC000023990306 557130663 /nfs/dbraw/zinc/13/06/63/557130663.db2.gz JXFMZHVBZKEMTC-UHFFFAOYSA-N 1 2 430.327 5.051 50 0 IKAALO C[N@@H+](Cc1ccc(-c2ccc(Br)cc2)o1)Cc1nc2ccsc2c(=O)[nH]1 ZINC000023990306 557130664 /nfs/dbraw/zinc/13/06/64/557130664.db2.gz JXFMZHVBZKEMTC-UHFFFAOYSA-N 1 2 430.327 5.051 50 0 IKAALO O=C(CCCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1cccs1 ZINC000024358033 557145048 /nfs/dbraw/zinc/14/50/48/557145048.db2.gz AJCFJJNXANYKHE-UHFFFAOYSA-N 1 2 432.589 5.035 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1cc(-c3ccccc3)on1)CC2 ZINC000024601320 557152569 /nfs/dbraw/zinc/15/25/69/557152569.db2.gz VUDDTIJCBRNGMX-VWLOTQADSA-N 1 2 432.545 5.568 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1cc(-c3ccccc3)on1)CC2 ZINC000024601320 557152571 /nfs/dbraw/zinc/15/25/71/557152571.db2.gz VUDDTIJCBRNGMX-VWLOTQADSA-N 1 2 432.545 5.568 50 0 IKAALO CCc1[nH+]c(SCC(=O)Nc2c(C)cccc2C)nc(N)c1-c1ccc(Cl)cc1 ZINC000025048803 557190963 /nfs/dbraw/zinc/19/09/63/557190963.db2.gz IKSKPSJBGAZDRU-UHFFFAOYSA-N 1 2 426.973 5.289 50 0 IKAALO CCCc1nc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cs1 ZINC000025058792 557192878 /nfs/dbraw/zinc/19/28/78/557192878.db2.gz QZRUQNWLUMCIJQ-INIZCTEOSA-N 1 2 445.633 5.655 50 0 IKAALO COc1ccc(-n2c(=S)n(C[N@H+](C)[C@H]3CCc4ccccc43)nc2-c2ccncc2)cc1 ZINC000025453237 557210430 /nfs/dbraw/zinc/21/04/30/557210430.db2.gz JEKTVLWWALSQCT-QHCPKHFHSA-N 1 2 443.576 5.051 50 0 IKAALO COc1ccc(-n2c(=S)n(C[N@@H+](C)[C@H]3CCc4ccccc43)nc2-c2ccncc2)cc1 ZINC000025453237 557210432 /nfs/dbraw/zinc/21/04/32/557210432.db2.gz JEKTVLWWALSQCT-QHCPKHFHSA-N 1 2 443.576 5.051 50 0 IKAALO Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000025783925 557226457 /nfs/dbraw/zinc/22/64/57/557226457.db2.gz MTHWFNCRTHBAJG-PKTZIBPZSA-N 1 2 448.860 5.422 50 0 IKAALO Cn1c(-c2cccc(Br)c2)cn2cc(-c3ccc(Br)cc3)[nH+]c21 ZINC000027117647 557257260 /nfs/dbraw/zinc/25/72/60/557257260.db2.gz GJZZGUBPGZCDAY-UHFFFAOYSA-N 1 2 431.131 5.532 50 0 IKAALO O=C(NCCCc1ccccc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023322319 557257936 /nfs/dbraw/zinc/25/79/36/557257936.db2.gz DLVKOBSYXHPMME-UHFFFAOYSA-N 1 2 449.545 5.014 50 0 IKAALO Cc1ccc(C)c(-n2cc(C[N@H+](C)Cc3nnc(-c4ccccc4)o3)c(-c3ccccc3)n2)c1 ZINC000014969311 557259272 /nfs/dbraw/zinc/25/92/72/557259272.db2.gz KASXDXIMYCUMRF-UHFFFAOYSA-N 1 2 449.558 5.838 50 0 IKAALO Cc1ccc(C)c(-n2cc(C[N@@H+](C)Cc3nnc(-c4ccccc4)o3)c(-c3ccccc3)n2)c1 ZINC000014969311 557259277 /nfs/dbraw/zinc/25/92/77/557259277.db2.gz KASXDXIMYCUMRF-UHFFFAOYSA-N 1 2 449.558 5.838 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)Nc3ccccc3Br)cc12 ZINC000032953761 557261258 /nfs/dbraw/zinc/26/12/58/557261258.db2.gz OPUPKUPSMZGKQO-UHFFFAOYSA-N 1 2 439.357 5.940 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)Nc3ccc(Br)cc3)cc12 ZINC000032953774 557261304 /nfs/dbraw/zinc/26/13/04/557261304.db2.gz PTZRUWRSSAMINY-UHFFFAOYSA-N 1 2 439.357 5.940 50 0 IKAALO FC(F)(F)[C@@]1(c2ccccc2)NC(Nc2ccccc2)=[NH+][C@@H]2SC3=C(CCCC3)N21 ZINC000102197085 557314620 /nfs/dbraw/zinc/31/46/20/557314620.db2.gz LPNUZJDVGVVRFO-SFTDATJTSA-N 1 2 430.499 5.591 50 0 IKAALO Cc1cc(C)cc(NC(=O)C[NH+](CC(=O)Nc2cc(C)cc(C)c2)C2CCCCCCC2)c1 ZINC000014358752 557335963 /nfs/dbraw/zinc/33/59/63/557335963.db2.gz RPAOPMNKEXEPQU-UHFFFAOYSA-N 1 2 449.639 5.912 50 0 IKAALO O=C(Nc1cc(F)cc(F)c1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023334136 557347986 /nfs/dbraw/zinc/34/79/86/557347986.db2.gz UEXKSDDVBCGJEM-UHFFFAOYSA-N 1 2 443.444 5.182 50 0 IKAALO O=C(c1cc(F)c(F)cc1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023335920 557348568 /nfs/dbraw/zinc/34/85/68/557348568.db2.gz MNEFDBOETSFUCS-QHCPKHFHSA-N 1 2 444.884 5.305 50 0 IKAALO Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 ZINC000023433011 557355737 /nfs/dbraw/zinc/35/57/37/557355737.db2.gz KHZQBSIMTGXXPP-MHZLTWQESA-N 1 2 448.632 5.214 50 0 IKAALO FC(F)(F)c1ccc(-c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)cs2)cc1 ZINC000023459029 557359685 /nfs/dbraw/zinc/35/96/85/557359685.db2.gz WIHPPFQKKOJWBF-UHFFFAOYSA-N 1 2 438.518 7.031 50 0 IKAALO O=C(c1csc2ccccc12)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023457360 557362918 /nfs/dbraw/zinc/36/29/18/557362918.db2.gz UMIOVUOGLZVIFL-VWLOTQADSA-N 1 2 430.548 5.588 50 0 IKAALO O=C([C@H](Sc1ccccc1)c1ccccc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033924093 557385066 /nfs/dbraw/zinc/38/50/66/557385066.db2.gz VHQXEEFTKPQEFF-MLPQPIHFSA-N 1 2 428.601 5.378 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)CCCc3ccccc3)cc2)[nH+]1 ZINC000024023354 557391640 /nfs/dbraw/zinc/39/16/40/557391640.db2.gz JHFCDRWLYMOQIL-UHFFFAOYSA-N 1 2 429.568 5.480 50 0 IKAALO C[C@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000106544823 557530213 /nfs/dbraw/zinc/53/02/13/557530213.db2.gz BUEGFNKQFJKTRH-IVZQSRNASA-N 1 2 439.581 5.396 50 0 IKAALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000106544823 557530216 /nfs/dbraw/zinc/53/02/16/557530216.db2.gz BUEGFNKQFJKTRH-IVZQSRNASA-N 1 2 439.581 5.396 50 0 IKAALO COC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2cc(Cl)ccc2[C@@H]1c1ccccc1 ZINC000225506666 557731682 /nfs/dbraw/zinc/73/16/82/557731682.db2.gz WRSMDSCXWRRHGS-QFIPXVFZSA-N 1 2 425.315 5.650 50 0 IKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)N[C@@H](c1cccs1)c1ccccc1 ZINC000229703780 557833158 /nfs/dbraw/zinc/83/31/58/557833158.db2.gz ILGXDOPEQXLNCF-WMZHIEFXSA-N 1 2 433.602 5.401 50 0 IKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)N[C@@H](c1cccs1)c1ccccc1 ZINC000229703780 557833163 /nfs/dbraw/zinc/83/31/63/557833163.db2.gz ILGXDOPEQXLNCF-WMZHIEFXSA-N 1 2 433.602 5.401 50 0 IKAALO COC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000001837666 562924799 /nfs/dbraw/zinc/92/47/99/562924799.db2.gz UACIDLHDKXVDTL-QFIPXVFZSA-N 1 2 425.315 5.650 50 0 aggregator IKAALO COc1ccccc1CC(=O)Nc1ccc2[nH+]c(Nc3cccc(Cl)c3)cc(C)c2c1 ZINC000008590704 562951781 /nfs/dbraw/zinc/95/17/81/562951781.db2.gz WNCYFNCSDOVZHL-UHFFFAOYSA-N 1 2 431.923 6.130 50 0 IKAALO CCc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000008599316 562954643 /nfs/dbraw/zinc/95/46/43/562954643.db2.gz KQJQCBGJJHTWKK-UHFFFAOYSA-N 1 2 442.588 5.252 50 0 IKAALO CCc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000008599316 562954644 /nfs/dbraw/zinc/95/46/44/562954644.db2.gz KQJQCBGJJHTWKK-UHFFFAOYSA-N 1 2 442.588 5.252 50 0 IKAALO CCOc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)c3ccc(Cl)s3)sc2c1 ZINC000010381585 562978714 /nfs/dbraw/zinc/97/87/14/562978714.db2.gz CEDBYBJTKDGUIL-UHFFFAOYSA-N 1 2 446.985 5.344 50 0 IKAALO CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[N@H+](C)C2 ZINC000015823441 563018172 /nfs/dbraw/zinc/01/81/72/563018172.db2.gz DDVQVSDNJLJGNC-UHFFFAOYSA-N 1 2 434.970 5.033 50 0 IKAALO CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[N@@H+](C)C2 ZINC000015823441 563018173 /nfs/dbraw/zinc/01/81/73/563018173.db2.gz DDVQVSDNJLJGNC-UHFFFAOYSA-N 1 2 434.970 5.033 50 0 IKAALO O=C(O/C(=C\c1[nH+]ccn1Cc1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000210959781 568635335 /nfs/dbraw/zinc/63/53/35/568635335.db2.gz MHWBPBKBOOJFME-KQWNVCNZSA-N 1 2 449.337 6.593 50 0 IKAALO O=C(Nc1ccc(Cl)cc1)O[C@H](c1ccc(Cl)cc1)c1ccccc1-n1cc[nH+]c1 ZINC000000971626 568647791 /nfs/dbraw/zinc/64/77/91/568647791.db2.gz DOERKMATLKGQHF-JOCHJYFZSA-N 1 2 438.314 6.517 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1[P@](=[NH+]c1ccc(C)c(Cl)c1)(N(C)C)C(C)(C)C ZINC000012559148 568747006 /nfs/dbraw/zinc/74/70/06/568747006.db2.gz GTPVJSSXTJYDLG-PMERELPUSA-N 1 2 442.975 6.884 50 0 IKAALO CCOC(=O)[C@@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1 ZINC000003658693 568753288 /nfs/dbraw/zinc/75/32/88/568753288.db2.gz CEZLQFJMEAELHI-HXUWFJFHSA-N 1 2 435.524 5.660 50 0 IKAALO C[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1)c1ccccc1 ZINC000003658655 568753312 /nfs/dbraw/zinc/75/33/12/568753312.db2.gz DDDSRYKODAYXOG-GOSISDBHSA-N 1 2 425.532 7.080 50 0 IKAALO CCOC(=O)[C@@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 ZINC000003658662 568753347 /nfs/dbraw/zinc/75/33/47/568753347.db2.gz PIMCEMQGDVVKQP-HXUWFJFHSA-N 1 2 435.524 5.660 50 0 IKAALO Cc1cccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(F)c2)c1 ZINC000003658702 568753369 /nfs/dbraw/zinc/75/33/69/568753369.db2.gz FKDJZYXTMPXRIN-UHFFFAOYSA-N 1 2 425.532 6.827 50 0 IKAALO Fc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2cccc(F)c2)cc1 ZINC000003658671 568753380 /nfs/dbraw/zinc/75/33/80/568753380.db2.gz HVFKAJPPZVOCJD-UHFFFAOYSA-N 1 2 429.495 6.658 50 0 IKAALO Fc1cccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(F)c2)c1 ZINC000003658704 568753397 /nfs/dbraw/zinc/75/33/97/568753397.db2.gz BUIGWTMDMQLFNW-UHFFFAOYSA-N 1 2 429.495 6.658 50 0 IKAALO CCOC(=O)[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 ZINC000003658780 568753582 /nfs/dbraw/zinc/75/35/82/568753582.db2.gz LXPOJEAKUGCFTC-KRWDZBQOSA-N 1 2 447.560 5.530 50 0 IKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCc1ccccc1C ZINC000003658730 568753608 /nfs/dbraw/zinc/75/36/08/568753608.db2.gz JXRVGBUFQHGJDB-UHFFFAOYSA-N 1 2 437.568 6.697 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@H](C)c2ccccc2)cc1 ZINC000003658746 568753624 /nfs/dbraw/zinc/75/36/24/568753624.db2.gz ANPRVMMYVXBUNM-LJQANCHMSA-N 1 2 437.568 6.949 50 0 IKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)N[C@H](c1cccs1)c1ccccc1 ZINC000012598643 568754810 /nfs/dbraw/zinc/75/48/10/568754810.db2.gz ILGXDOPEQXLNCF-CVDCTZTESA-N 1 2 433.602 5.401 50 0 IKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)N[C@H](c1cccs1)c1ccccc1 ZINC000012598643 568754812 /nfs/dbraw/zinc/75/48/12/568754812.db2.gz ILGXDOPEQXLNCF-CVDCTZTESA-N 1 2 433.602 5.401 50 0 IKAALO COc1cc(C[N@H+](C)Cc2nc(-c3ccc(F)cc3)no2)ccc1OCc1ccccc1 ZINC000015308014 568755112 /nfs/dbraw/zinc/75/51/12/568755112.db2.gz SRABAHDRUGLFHW-UHFFFAOYSA-N 1 2 433.483 5.095 50 0 IKAALO COc1cc(C[N@@H+](C)Cc2nc(-c3ccc(F)cc3)no2)ccc1OCc1ccccc1 ZINC000015308014 568755115 /nfs/dbraw/zinc/75/51/15/568755115.db2.gz SRABAHDRUGLFHW-UHFFFAOYSA-N 1 2 433.483 5.095 50 0 IKAALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1 ZINC000001298111 568778786 /nfs/dbraw/zinc/77/87/86/568778786.db2.gz WAJKDEVMUTYZLI-HSZRJFAPSA-N 1 2 447.560 6.205 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c1C ZINC000001298130 568778838 /nfs/dbraw/zinc/77/88/38/568778838.db2.gz XXDRSVFODXQWQP-NRFANRHFSA-N 1 2 437.952 6.460 50 0 IKAALO CSc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1 ZINC000001298116 568778844 /nfs/dbraw/zinc/77/88/44/568778844.db2.gz BDZCKMQGXQONBZ-QFIPXVFZSA-N 1 2 449.601 6.529 50 0 IKAALO CC[N@H+](CCCNC(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2)c1ccccc1 ZINC000015677684 568804760 /nfs/dbraw/zinc/80/47/60/568804760.db2.gz OXPDTHPTHAKPMJ-UHFFFAOYSA-N 1 2 430.596 5.231 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2)c1ccccc1 ZINC000015677684 568804761 /nfs/dbraw/zinc/80/47/61/568804761.db2.gz OXPDTHPTHAKPMJ-UHFFFAOYSA-N 1 2 430.596 5.231 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)cc1OC ZINC000001447702 568817673 /nfs/dbraw/zinc/81/76/73/568817673.db2.gz NIQWGEYMJKDFKT-UHFFFAOYSA-N 1 2 436.515 6.157 50 0 IKAALO COc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859455 568847530 /nfs/dbraw/zinc/84/75/30/568847530.db2.gz CEZPHKSBCYKMHJ-RUZDIDTESA-N 1 2 442.515 5.115 50 0 IKAALO Cc1ccc(C(=O)Nc2c3ccccc3oc2[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859566 568847753 /nfs/dbraw/zinc/84/77/53/568847753.db2.gz IQEZXLLTRWRYMB-RUZDIDTESA-N 1 2 426.516 5.415 50 0 IKAALO CCOc1ccc(C(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1OCC ZINC000015863702 568849458 /nfs/dbraw/zinc/84/94/58/568849458.db2.gz DIIBVOOTRWMWEB-UHFFFAOYSA-N 1 2 443.547 5.408 50 0 IKAALO CCc1c(C)sc2c1CC[N@H+](Cc1ccc(Br)cc1F)[C@H]2c1ccccc1 ZINC000015864904 568850305 /nfs/dbraw/zinc/85/03/05/568850305.db2.gz MZZCZZOZDYMMRV-QFIPXVFZSA-N 1 2 444.413 6.668 50 0 IKAALO CCc1c(C)sc2c1CC[N@@H+](Cc1ccc(Br)cc1F)[C@H]2c1ccccc1 ZINC000015864904 568850306 /nfs/dbraw/zinc/85/03/06/568850306.db2.gz MZZCZZOZDYMMRV-QFIPXVFZSA-N 1 2 444.413 6.668 50 0 IKAALO Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CCc2[nH+]c3ccccc3n2C)c1 ZINC000015870568 568851950 /nfs/dbraw/zinc/85/19/50/568851950.db2.gz NXRIBZVLQJVHAF-UHFFFAOYSA-N 1 2 439.968 5.121 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000015870608 568852020 /nfs/dbraw/zinc/85/20/20/568852020.db2.gz SJABVHIXCYFNAY-UHFFFAOYSA-N 1 2 439.968 5.296 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000015870596 568852029 /nfs/dbraw/zinc/85/20/29/568852029.db2.gz LIZPXQOLLWNVIU-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1 ZINC000015870660 568852174 /nfs/dbraw/zinc/85/21/74/568852174.db2.gz VLHXUUQVBLDUJH-UHFFFAOYSA-N 1 2 447.604 5.358 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000015870758 568852180 /nfs/dbraw/zinc/85/21/80/568852180.db2.gz GFSVWCIZJVIPNA-UHFFFAOYSA-N 1 2 447.604 5.649 50 0 IKAALO Cc1ccc2[nH]c(CCc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)[nH+]c2c1 ZINC000015870689 568852199 /nfs/dbraw/zinc/85/21/99/568852199.db2.gz RNALTYIEJBEJOP-UHFFFAOYSA-N 1 2 425.941 5.111 50 0 IKAALO CCCn1c(CCc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)[nH+]c2ccccc21 ZINC000015870732 568852230 /nfs/dbraw/zinc/85/22/30/568852230.db2.gz KULRTCCOYRIICO-UHFFFAOYSA-N 1 2 449.576 5.041 50 0 IKAALO Cc1ccc2[nH]c(CCc3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)[nH+]c2c1 ZINC000015870708 568852271 /nfs/dbraw/zinc/85/22/71/568852271.db2.gz BHLBYJAMWPRPBK-UHFFFAOYSA-N 1 2 425.941 5.111 50 0 IKAALO CCCCCOc1ccc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000015880223 568854221 /nfs/dbraw/zinc/85/42/21/568854221.db2.gz KNLVMHZIUQHORO-UHFFFAOYSA-N 1 2 435.593 5.523 50 0 IKAALO CCCCCOc1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000015880223 568854223 /nfs/dbraw/zinc/85/42/23/568854223.db2.gz KNLVMHZIUQHORO-UHFFFAOYSA-N 1 2 435.593 5.523 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Sc3nnc(C4CC4)n3C3CC3)c2c1C ZINC000012996895 568897063 /nfs/dbraw/zinc/89/70/63/568897063.db2.gz DVTBJFOGKJELAD-UHFFFAOYSA-N 1 2 440.642 5.249 50 0 IKAALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000001777777 568906770 /nfs/dbraw/zinc/90/67/70/568906770.db2.gz MLDTVPBLXXGSJV-UHFFFAOYSA-N 1 2 446.934 6.696 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)c(C)c(C)[nH+]2)c1 ZINC000035890601 568930926 /nfs/dbraw/zinc/93/09/26/568930926.db2.gz PSSIDIMHOVWCHM-UHFFFAOYSA-N 1 2 435.959 5.076 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(F)cc4)cc3n2)c(C)c1 ZINC000016678412 568937505 /nfs/dbraw/zinc/93/75/05/568937505.db2.gz HBXYLCDAVIKDTE-UHFFFAOYSA-N 1 2 431.515 5.275 50 0 IKAALO Cc1[nH+]c(SCc2ccc(C(=O)N3CCCC3)cc2)nc(N(C)Cc2ccccc2)c1C ZINC000036064178 568944809 /nfs/dbraw/zinc/94/48/09/568944809.db2.gz YCSNYWAJMYNXAP-UHFFFAOYSA-N 1 2 446.620 5.258 50 0 IKAALO O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000036067064 568945141 /nfs/dbraw/zinc/94/51/41/568945141.db2.gz ICRHMVLNNUJOBN-MHZLTWQESA-N 1 2 447.022 6.532 50 0 IKAALO OC(c1ccc(C[N@H+](Cc2ccco2)Cc2ccccc2)o1)(c1ccccc1)c1ccccc1 ZINC000036145487 568961724 /nfs/dbraw/zinc/96/17/24/568961724.db2.gz GPJVBTKUICMTOI-UHFFFAOYSA-N 1 2 449.550 6.359 50 0 IKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)Cc2ccccc2)o1)(c1ccccc1)c1ccccc1 ZINC000036145487 568961727 /nfs/dbraw/zinc/96/17/27/568961727.db2.gz GPJVBTKUICMTOI-UHFFFAOYSA-N 1 2 449.550 6.359 50 0 IKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@@H](C)O ZINC000036304719 568994668 /nfs/dbraw/zinc/99/46/68/568994668.db2.gz PQEWXKRFZSAGMZ-HXUWFJFHSA-N 1 2 431.536 5.257 50 0 IKAALO 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/nfs/dbraw/zinc/30/81/38/569308138.db2.gz RIUJAGDSPMHRAS-UHFFFAOYSA-N 1 2 440.616 5.204 50 0 IKAALO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000013059199 569308540 /nfs/dbraw/zinc/30/85/40/569308540.db2.gz PQWNWEOGDLTBHB-QHCPKHFHSA-N 1 2 436.577 5.047 50 0 IKAALO CC1CC[NH+](Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)CC1 ZINC000013070588 569308912 /nfs/dbraw/zinc/30/89/12/569308912.db2.gz UWXXYQOSDJCUTR-UHFFFAOYSA-N 1 2 433.408 6.066 50 0 IKAALO O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000013098600 569309918 /nfs/dbraw/zinc/30/99/18/569309918.db2.gz NFZUKWFCHQXLEK-UHFFFAOYSA-N 1 2 438.742 5.740 50 0 IKAALO C[N@H+](Cc1ccc(Cl)c(Cl)c1)[C@H](CNS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000013148259 569312059 /nfs/dbraw/zinc/31/20/59/569312059.db2.gz RKQLIQFTTSHNIK-JOCHJYFZSA-N 1 2 449.403 5.145 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)[C@H](CNS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000013148259 569312060 /nfs/dbraw/zinc/31/20/60/569312060.db2.gz RKQLIQFTTSHNIK-JOCHJYFZSA-N 1 2 449.403 5.145 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)ccc3OC)cc2)[nH+]c2ccccc21 ZINC000013348270 569313022 /nfs/dbraw/zinc/31/30/22/569313022.db2.gz XIIZBFHETJMVPU-UHFFFAOYSA-N 1 2 444.535 5.503 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc2)[nH+]c2ccccc21 ZINC000013348266 569313094 /nfs/dbraw/zinc/31/30/94/569313094.db2.gz CWHFIIXRJARLHX-UHFFFAOYSA-N 1 2 448.954 6.147 50 0 IKAALO CCc1ccc([C@H]2N(Cc3ccc(F)cc3Cl)CCC[N@@H+]2Cc2ccccc2C)cc1 ZINC000019330603 569318593 /nfs/dbraw/zinc/31/85/93/569318593.db2.gz UQJLROKQVHLPQH-HHHXNRCGSA-N 1 2 437.002 6.757 50 0 IKAALO CCc1ccc([C@H]2N(Cc3ccc(F)cc3Cl)CCC[N@H+]2Cc2ccccc2C)cc1 ZINC000019330603 569318594 /nfs/dbraw/zinc/31/85/94/569318594.db2.gz UQJLROKQVHLPQH-HHHXNRCGSA-N 1 2 437.002 6.757 50 0 IKAALO Cc1[nH]c2ccc(N(C)C(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3C3CC3)cc2[nH+]1 ZINC000079096852 569325401 /nfs/dbraw/zinc/32/54/01/569325401.db2.gz AHNHDMAKRGPTTL-UHFFFAOYSA-N 1 2 439.441 5.230 50 0 IKAALO O=C(Nc1ccc(OC(F)F)c2ncccc12)N[C@@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000079110603 569326043 /nfs/dbraw/zinc/32/60/43/569326043.db2.gz HWDARVXSCHCIEF-PZJWPPBQSA-N 1 2 449.461 5.083 50 0 IKAALO O=c1c2cc(Cl)ccc2[nH]c(-c2ccccc2)c1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019793409 569329416 /nfs/dbraw/zinc/32/94/16/569329416.db2.gz ZQOUNKUJAYKHMQ-UHFFFAOYSA-N 1 2 443.978 5.166 50 0 IKAALO CCCC(CCC)C(=O)Nc1ccc2[nH+]c(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1 ZINC000020105392 569334257 /nfs/dbraw/zinc/33/42/57/569334257.db2.gz AAPHIHMNBSNSPA-UHFFFAOYSA-N 1 2 443.513 7.461 50 0 IKAALO Cc1ccc2c(c1)C(C)=Nc1cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc1S2 ZINC000020178941 569354696 /nfs/dbraw/zinc/35/46/96/569354696.db2.gz JKPVTITVLAFROI-UHFFFAOYSA-N 1 2 441.600 5.558 50 0 IKAALO Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCc3ccc(F)cc3Cl)cc12 ZINC000020183161 569355497 /nfs/dbraw/zinc/35/54/97/569355497.db2.gz JEHXEYZVYYWTCY-UHFFFAOYSA-N 1 2 428.964 5.423 50 0 IKAALO Cc1ccc2nc(Cl)c3cc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)sc3c2c1 ZINC000020321262 569360174 /nfs/dbraw/zinc/36/01/74/569360174.db2.gz MVKPNFQLFOUJON-UHFFFAOYSA-N 1 2 435.980 5.369 50 0 IKAALO Cc1ccc(C(=O)Nc2ccc[nH+]c2NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000020366016 569362131 /nfs/dbraw/zinc/36/21/31/569362131.db2.gz GTPDGFPHZALFAV-UHFFFAOYSA-N 1 2 449.864 5.234 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1ccccc1C(F)(F)F)N1CCCCC1 ZINC000095471188 569371819 /nfs/dbraw/zinc/37/18/19/569371819.db2.gz AAODXAYTCVBOAQ-UHFFFAOYSA-N 1 2 431.433 5.631 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1ccc(C(F)(F)F)cc1)N1CCCCC1 ZINC000095471189 569371887 /nfs/dbraw/zinc/37/18/87/569371887.db2.gz NCDINXQTTXFSIO-UHFFFAOYSA-N 1 2 431.433 5.631 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@H+](Cc2nc(-c3cccs3)no2)Cc2ccccc2)c1 ZINC000095947051 569376311 /nfs/dbraw/zinc/37/63/11/569376311.db2.gz MPGKOQFNGFTHOS-QGZVFWFLSA-N 1 2 432.549 5.520 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@@H+](Cc2nc(-c3cccs3)no2)Cc2ccccc2)c1 ZINC000095947051 569376312 /nfs/dbraw/zinc/37/63/12/569376312.db2.gz MPGKOQFNGFTHOS-QGZVFWFLSA-N 1 2 432.549 5.520 50 0 IKAALO Cc1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(C)cc4)c3C2)cc1 ZINC000096281826 569390190 /nfs/dbraw/zinc/39/01/90/569390190.db2.gz YNZKPHGARKPMCO-UHFFFAOYSA-N 1 2 428.580 5.434 50 0 IKAALO Cc1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(C)cc4)c3C2)cc1 ZINC000096281826 569390191 /nfs/dbraw/zinc/39/01/91/569390191.db2.gz YNZKPHGARKPMCO-UHFFFAOYSA-N 1 2 428.580 5.434 50 0 IKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316960 569392979 /nfs/dbraw/zinc/39/29/79/569392979.db2.gz SMBNOCLOWJIBLB-HXUWFJFHSA-N 1 2 436.644 5.201 50 0 IKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317295 569393400 /nfs/dbraw/zinc/39/34/00/569393400.db2.gz NSZNGDCBDITSGM-IBGZPJMESA-N 1 2 448.636 5.222 50 0 IKAALO CC(C)(C)c1ccc(C(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1 ZINC000096320576 569394061 /nfs/dbraw/zinc/39/40/61/569394061.db2.gz RHMQUNNUBNVGAW-UHFFFAOYSA-N 1 2 425.576 5.549 50 0 IKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000096481278 569400888 /nfs/dbraw/zinc/40/08/88/569400888.db2.gz WXRZIONCTRCYHZ-NRFANRHFSA-N 1 2 443.547 5.578 50 0 IKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000096481278 569400890 /nfs/dbraw/zinc/40/08/90/569400890.db2.gz WXRZIONCTRCYHZ-NRFANRHFSA-N 1 2 443.547 5.578 50 0 IKAALO CC(=O)Oc1ccccc1[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[NH+]1CCOCC1 ZINC000096580197 569401528 /nfs/dbraw/zinc/40/15/28/569401528.db2.gz QXOIVOJHAXHJJQ-DEOSSOPVSA-N 1 2 439.596 5.334 50 0 IKAALO CC(=O)Oc1ccccc1[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[NH+]1CCOCC1 ZINC000096580195 569401568 /nfs/dbraw/zinc/40/15/68/569401568.db2.gz QXOIVOJHAXHJJQ-XMMPIXPASA-N 1 2 439.596 5.334 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2cccc(F)c2)c1C ZINC000002546544 569408869 /nfs/dbraw/zinc/40/88/69/569408869.db2.gz YZSISXMDWSTCCL-QHCPKHFHSA-N 1 2 431.536 6.353 50 0 IKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)cc1 ZINC000002546373 569408988 /nfs/dbraw/zinc/40/89/88/569408988.db2.gz DDKPOMFOGBORPB-XMMPIXPASA-N 1 2 443.572 6.222 50 0 IKAALO COc1cccc(CNc2nc(C[NH2+]Cc3cccc(OC)c3)nc3sc(C)c(C)c32)c1 ZINC000002661614 569416117 /nfs/dbraw/zinc/41/61/17/569416117.db2.gz RKTAONCYHHLYMC-UHFFFAOYSA-N 1 2 448.592 5.227 50 0 IKAALO Cc1ccc(C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)cc1NC(=O)c1ccccc1 ZINC000029258442 569429273 /nfs/dbraw/zinc/42/92/73/569429273.db2.gz BQTLFXWRTNMMPA-UHFFFAOYSA-N 1 2 448.592 5.188 50 0 IKAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[N@H+](C)Cc2cnn(Cc3ccccc3)c2)c1 ZINC000057352285 569431306 /nfs/dbraw/zinc/43/13/06/569431306.db2.gz ZOKGNVRATLCYQN-MHZLTWQESA-N 1 2 438.575 5.360 50 0 IKAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[N@@H+](C)Cc2cnn(Cc3ccccc3)c2)c1 ZINC000057352285 569431308 /nfs/dbraw/zinc/43/13/08/569431308.db2.gz ZOKGNVRATLCYQN-MHZLTWQESA-N 1 2 438.575 5.360 50 0 IKAALO COc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 ZINC000002974758 569433581 /nfs/dbraw/zinc/43/35/81/569433581.db2.gz YNPSUQVVFWYQDT-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO CCOc1cc2[nH]c(=S)n(CCC[N@H+](CC)c3cccc(C)c3)c(=O)c2cc1OCC ZINC000003010294 569435314 /nfs/dbraw/zinc/43/53/14/569435314.db2.gz JFTANFYGIXNMTH-UHFFFAOYSA-N 1 2 441.597 5.082 50 0 IKAALO CCOc1cc2[nH]c(=S)n(CCC[N@@H+](CC)c3cccc(C)c3)c(=O)c2cc1OCC ZINC000003010294 569435315 /nfs/dbraw/zinc/43/53/15/569435315.db2.gz JFTANFYGIXNMTH-UHFFFAOYSA-N 1 2 441.597 5.082 50 0 IKAALO Cc1cc(N2CCN(c3ccc(Cl)cc3)CC2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000057477786 569435826 /nfs/dbraw/zinc/43/58/26/569435826.db2.gz LQBZCOFZZBIILW-UHFFFAOYSA-N 1 2 432.877 5.451 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@H](C)[N@H+]1CC=C(c3ccccc3)CC1)oc1ccccc12 ZINC000003292525 569444475 /nfs/dbraw/zinc/44/44/75/569444475.db2.gz OXNVDTPFHPOECC-SFHVURJKSA-N 1 2 426.516 5.711 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@H](C)[N@@H+]1CC=C(c3ccccc3)CC1)oc1ccccc12 ZINC000003292525 569444476 /nfs/dbraw/zinc/44/44/76/569444476.db2.gz OXNVDTPFHPOECC-SFHVURJKSA-N 1 2 426.516 5.711 50 0 IKAALO CC[N@@H+](Cc1ccccc1)Cn1nc(-c2cccnc2)n(-c2ccc(C)cc2C)c1=S ZINC000003332061 569446470 /nfs/dbraw/zinc/44/64/70/569446470.db2.gz LHNIORZVWLEEII-UHFFFAOYSA-N 1 2 429.593 5.562 50 0 IKAALO CC[N@H+](Cc1ccccc1)Cn1nc(-c2cccnc2)n(-c2ccc(C)cc2C)c1=S ZINC000003332061 569446471 /nfs/dbraw/zinc/44/64/71/569446471.db2.gz LHNIORZVWLEEII-UHFFFAOYSA-N 1 2 429.593 5.562 50 0 IKAALO CC[C@@H](c1nnc(SCC(=O)c2ccc(Cl)s2)n1Cc1ccccc1)[NH+](C)C ZINC000003551388 569453825 /nfs/dbraw/zinc/45/38/25/569453825.db2.gz DGCOOCMDJLGKEY-HNNXBMFYSA-N 1 2 435.018 5.029 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(SCc3csc(-c4ccco4)n3)c2c1C ZINC000031420674 569456377 /nfs/dbraw/zinc/45/63/77/569456377.db2.gz JMBXTDNDTGBWHS-UHFFFAOYSA-N 1 2 442.635 5.913 50 0 IKAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)C12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 ZINC000032313670 569461153 /nfs/dbraw/zinc/46/11/53/569461153.db2.gz DKPCMSHADLUHDA-LDCALFFHSA-N 1 2 425.576 5.086 50 0 IKAALO COc1cccc([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)c1 ZINC000038546071 569463375 /nfs/dbraw/zinc/46/33/75/569463375.db2.gz UVFGAKGCLCWVBQ-NRFANRHFSA-N 1 2 442.606 5.109 50 0 IKAALO Cc1sc(NC(=O)c2cccs2)c([C@@H](c2ccc(C)cc2)[NH+]2CCOCC2)c1C ZINC000038546094 569463387 /nfs/dbraw/zinc/46/33/87/569463387.db2.gz CGEYISAWFOJXKD-OAQYLSRUSA-N 1 2 426.607 5.409 50 0 IKAALO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000038546069 569463427 /nfs/dbraw/zinc/46/34/27/569463427.db2.gz PQQFVLSXBGFTHH-NRFANRHFSA-N 1 2 442.606 5.109 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2ccc(C)cc2)c1C ZINC000038547509 569463752 /nfs/dbraw/zinc/46/37/52/569463752.db2.gz FUHJUNBAHAUNID-DEOSSOPVSA-N 1 2 427.573 6.522 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2ccc(C(C)C)cc2)c1C ZINC000038547653 569463924 /nfs/dbraw/zinc/46/39/24/569463924.db2.gz WPOROYWPUIBPMY-XMMPIXPASA-N 1 2 445.588 6.930 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c(NC(=O)c2ccco2)s1 ZINC000038547753 569463926 /nfs/dbraw/zinc/46/39/26/569463926.db2.gz VXLFOHGYBHSMJN-NRFANRHFSA-N 1 2 437.952 6.406 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(C(C)C)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547890 569463960 /nfs/dbraw/zinc/46/39/60/569463960.db2.gz NIPLJJWXVVKQCS-DEOSSOPVSA-N 1 2 445.588 6.876 50 0 IKAALO CCCCCCc1[nH+]c2cc(C)cc(C)c2n1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000008625363 569469519 /nfs/dbraw/zinc/46/95/19/569469519.db2.gz AWPLGZKJVAUCHQ-UHFFFAOYSA-N 1 2 434.668 8.066 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000008708049 569470638 /nfs/dbraw/zinc/47/06/38/569470638.db2.gz YBTIQAURMMFKBK-HSZRJFAPSA-N 1 2 447.991 5.885 50 0 IKAALO Fc1ccc(-n2c(C[NH+]3CCCCC3)nnc2SCc2ncc(-c3ccccc3)o2)cc1 ZINC000008710833 569470939 /nfs/dbraw/zinc/47/09/39/569470939.db2.gz AQMWFOHRDZLFHE-UHFFFAOYSA-N 1 2 449.555 5.340 50 0 IKAALO Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000008725974 569472241 /nfs/dbraw/zinc/47/22/41/569472241.db2.gz OGMPFPCJFSIQOP-SFHVURJKSA-N 1 2 445.592 5.016 50 0 IKAALO CCc1ccc(-c2nc(C[NH2+][C@@H](C(=O)Nc3ccccc3)c3ccccc3)cs2)cc1 ZINC000040149541 569492599 /nfs/dbraw/zinc/49/25/99/569492599.db2.gz JOZFOVVGUMIXLB-XMMPIXPASA-N 1 2 427.573 5.842 50 0 IKAALO COc1cccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)c1OC ZINC000009153331 569508068 /nfs/dbraw/zinc/50/80/68/569508068.db2.gz JCJYDJSSICEYLE-UHFFFAOYSA-N 1 2 447.922 6.210 50 0 IKAALO O=C1[C@@H]2CCC[C@H]1[C@H](c1ccc(Br)cc1)[NH2+][C@H]2c1ccc(Br)cc1 ZINC000009183471 569509899 /nfs/dbraw/zinc/50/98/99/569509899.db2.gz QVDGXRZENJEJRK-RDGPPVDQSA-N 1 2 449.186 5.583 50 0 IKAALO Cc1ccc2[nH+]c(CSc3nnc(COc4ccccc4Cl)n3C3CC3)cn2c1 ZINC000009198753 569511112 /nfs/dbraw/zinc/51/11/12/569511112.db2.gz GSJDSVYUUPQLSV-UHFFFAOYSA-N 1 2 425.945 5.094 50 0 IKAALO COc1ccc([C@@H]2CCCCC[N@@H+]2Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1 ZINC000009253110 569516115 /nfs/dbraw/zinc/51/61/15/569516115.db2.gz MUUZWNQWVPGVSJ-DEOSSOPVSA-N 1 2 435.593 5.954 50 0 IKAALO COc1ccc([C@@H]2CCCCC[N@H+]2Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1 ZINC000009253110 569516116 /nfs/dbraw/zinc/51/61/16/569516116.db2.gz MUUZWNQWVPGVSJ-DEOSSOPVSA-N 1 2 435.593 5.954 50 0 IKAALO Clc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)n3c4ccccc4[nH+]c3N2)cc1 ZINC000009292375 569520037 /nfs/dbraw/zinc/52/00/37/569520037.db2.gz XJGHNJDNTSCSLR-PZJWPPBQSA-N 1 2 438.756 6.599 50 0 IKAALO CCOc1ccc([C@@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292782 569520096 /nfs/dbraw/zinc/52/00/96/569520096.db2.gz IVLNMHNMAUUHHO-GGAORHGYSA-N 1 2 438.358 6.888 50 0 IKAALO CCOc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292836 569520102 /nfs/dbraw/zinc/52/01/02/569520102.db2.gz XLFGJRLYWRFFKK-GMAHTHKFSA-N 1 2 448.364 6.344 50 0 IKAALO CCc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009308833 569521533 /nfs/dbraw/zinc/52/15/33/569521533.db2.gz HCQQIVIDDKLUPG-GMAHTHKFSA-N 1 2 432.365 6.508 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)cs2)cc1OC ZINC000009314371 569522003 /nfs/dbraw/zinc/52/20/03/569522003.db2.gz ASTOKARAFWCDLG-SFHVURJKSA-N 1 2 430.595 5.070 50 0 IKAALO COc1ccc(-c2nc(C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)cs2)cc1OC ZINC000009314371 569522004 /nfs/dbraw/zinc/52/20/04/569522004.db2.gz ASTOKARAFWCDLG-SFHVURJKSA-N 1 2 430.595 5.070 50 0 IKAALO Fc1cccc(Cl)c1CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1 ZINC000009345518 569524145 /nfs/dbraw/zinc/52/41/45/569524145.db2.gz HVKKVDQFHXGDND-UHFFFAOYSA-N 1 2 449.736 5.663 50 0 IKAALO Cc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CC[NH+]2CCOCC2)c(C)c1 ZINC000009363718 569525950 /nfs/dbraw/zinc/52/59/50/569525950.db2.gz ORQLSZYWXSWEPM-BZZOAKBMSA-N 1 2 428.001 5.051 50 0 IKAALO Cc1ccc(NC(=O)[C@@H]([NH2+]Cc2cc(Cl)c3c(c2)OCCCO3)c2ccccc2)cc1 ZINC000009390348 569528657 /nfs/dbraw/zinc/52/86/57/569528657.db2.gz ADOBJIQHJDRIBY-QHCPKHFHSA-N 1 2 436.939 5.279 50 0 IKAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1)[NH+](C)C ZINC000009414233 569531974 /nfs/dbraw/zinc/53/19/74/569531974.db2.gz ABECTXRKMAEFIA-JTSKRJEESA-N 1 2 447.608 5.184 50 0 IKAALO C[C@H](c1nnc(SCC(=O)c2ccccc2F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009468711 569538666 /nfs/dbraw/zinc/53/86/66/569538666.db2.gz QNTAFWVFUMZWTD-MRXNPFEDSA-N 1 2 442.535 5.067 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2c(C)cc(C)cc2Cl)cc1 ZINC000009496731 569541220 /nfs/dbraw/zinc/54/12/20/569541220.db2.gz RCDJUAGCBUXGBT-UHFFFAOYSA-N 1 2 437.956 5.125 50 0 IKAALO Cc1cc2oc(=O)cc(C[N@H+](C)CC(=O)Nc3c(Cl)cccc3Cl)c2cc1Cl ZINC000009508299 569542317 /nfs/dbraw/zinc/54/23/17/569542317.db2.gz BOTUXGRTJMSURR-UHFFFAOYSA-N 1 2 439.726 5.132 50 0 IKAALO Cc1cc2oc(=O)cc(C[N@@H+](C)CC(=O)Nc3c(Cl)cccc3Cl)c2cc1Cl ZINC000009508299 569542318 /nfs/dbraw/zinc/54/23/18/569542318.db2.gz BOTUXGRTJMSURR-UHFFFAOYSA-N 1 2 439.726 5.132 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)cs2)cc1OC ZINC000009532263 569545299 /nfs/dbraw/zinc/54/52/99/569545299.db2.gz ANQHBLJYVGEZNA-SFHVURJKSA-N 1 2 437.590 5.774 50 0 IKAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)cs2)cc1OC ZINC000009532263 569545300 /nfs/dbraw/zinc/54/53/00/569545300.db2.gz ANQHBLJYVGEZNA-SFHVURJKSA-N 1 2 437.590 5.774 50 0 IKAALO Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cn3ccccc3[nH+]2)cc1 ZINC000009568746 569547420 /nfs/dbraw/zinc/54/74/20/569547420.db2.gz HGGJEJZOWIHWFK-UHFFFAOYSA-N 1 2 431.952 5.452 50 0 IKAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)c(OC)c1 ZINC000009579834 569548606 /nfs/dbraw/zinc/54/86/06/569548606.db2.gz BTVAJIARUNZESF-HXUWFJFHSA-N 1 2 447.560 5.006 50 0 IKAALO COc1ccc([C@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)c(OC)c1 ZINC000009579834 569548607 /nfs/dbraw/zinc/54/86/07/569548607.db2.gz BTVAJIARUNZESF-HXUWFJFHSA-N 1 2 447.560 5.006 50 0 IKAALO C[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000009585968 569549602 /nfs/dbraw/zinc/54/96/02/569549602.db2.gz STXRZUJINFGUCX-UHFFFAOYSA-N 1 2 441.453 5.028 50 0 IKAALO C[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000009585968 569549603 /nfs/dbraw/zinc/54/96/03/569549603.db2.gz STXRZUJINFGUCX-UHFFFAOYSA-N 1 2 441.453 5.028 50 0 IKAALO COc1cc(C[N@H+](C)[C@@H](C)c2nnc(-c3cccs3)o2)ccc1OCc1ccccc1 ZINC000009594033 569550498 /nfs/dbraw/zinc/55/04/98/569550498.db2.gz MIBRUQQVLQDCNO-KRWDZBQOSA-N 1 2 435.549 5.579 50 0 IKAALO COc1cc(C[N@@H+](C)[C@@H](C)c2nnc(-c3cccs3)o2)ccc1OCc1ccccc1 ZINC000009594033 569550499 /nfs/dbraw/zinc/55/04/99/569550499.db2.gz MIBRUQQVLQDCNO-KRWDZBQOSA-N 1 2 435.549 5.579 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2c(s1)c1cc(C)ccc1oc2=O)c1cccc(C)c1 ZINC000009611170 569552769 /nfs/dbraw/zinc/55/27/69/569552769.db2.gz DJQVHKLYRKLHGQ-UHFFFAOYSA-N 1 2 434.561 5.271 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc2c(s1)c1cc(C)ccc1oc2=O)c1cccc(C)c1 ZINC000009611170 569552770 /nfs/dbraw/zinc/55/27/70/569552770.db2.gz DJQVHKLYRKLHGQ-UHFFFAOYSA-N 1 2 434.561 5.271 50 0 IKAALO Fc1ccc(-n2c(C[NH+]3CCCCC3)nnc2SCc2nc3ccccc3s2)cc1 ZINC000009638927 569555115 /nfs/dbraw/zinc/55/51/15/569555115.db2.gz VGQQENRYIDUWSY-UHFFFAOYSA-N 1 2 439.585 5.294 50 0 IKAALO Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000009670401 569558313 /nfs/dbraw/zinc/55/83/13/569558313.db2.gz YPZRFLAWNADHCE-UHFFFAOYSA-N 1 2 437.906 5.302 50 0 IKAALO COc1ccccc1-c1nnc(SCc2cn3cccc(C)c3[nH+]2)n1C1CCCCC1 ZINC000009715022 569562934 /nfs/dbraw/zinc/56/29/34/569562934.db2.gz IGXPAHOKXBTQMV-UHFFFAOYSA-N 1 2 433.581 5.707 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)c1 ZINC000009723755 569563618 /nfs/dbraw/zinc/56/36/18/569563618.db2.gz CQGYEQYDOLLVSG-FQEVSTJZSA-N 1 2 446.507 5.054 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)c1 ZINC000009723755 569563619 /nfs/dbraw/zinc/56/36/19/569563619.db2.gz CQGYEQYDOLLVSG-FQEVSTJZSA-N 1 2 446.507 5.054 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2c(s1)c1cc(C)ccc1[nH]c2=O)c1cccc(C)c1 ZINC000009775935 569567049 /nfs/dbraw/zinc/56/70/49/569567049.db2.gz BNPLGSDYMMESKM-UHFFFAOYSA-N 1 2 433.577 5.006 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc2c(s1)c1cc(C)ccc1[nH]c2=O)c1cccc(C)c1 ZINC000009775935 569567050 /nfs/dbraw/zinc/56/70/50/569567050.db2.gz BNPLGSDYMMESKM-UHFFFAOYSA-N 1 2 433.577 5.006 50 0 IKAALO COc1ccc(CC(=O)Nc2ccc(-n3c(C)c(C)[nH+]c3-c3ccc(Cl)cc3)cc2)cc1 ZINC000009805829 569568816 /nfs/dbraw/zinc/56/88/16/569568816.db2.gz GGLJJJUPNGDZJT-UHFFFAOYSA-N 1 2 445.950 5.999 50 0 IKAALO Cn1c(-c2cccc(Br)c2)cn2cc(-c3cccc(Br)c3)[nH+]c21 ZINC000009805788 569568855 /nfs/dbraw/zinc/56/88/55/569568855.db2.gz CMLABAGRYUMLFP-UHFFFAOYSA-N 1 2 431.131 5.532 50 0 IKAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(OC)c1 ZINC000009976346 569576439 /nfs/dbraw/zinc/57/64/39/569576439.db2.gz YSLBVEOVWRKJMJ-GOSISDBHSA-N 1 2 433.430 5.110 50 0 IKAALO COc1ccc([C@H]2CCC[N@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(OC)c1 ZINC000009976346 569576440 /nfs/dbraw/zinc/57/64/40/569576440.db2.gz YSLBVEOVWRKJMJ-GOSISDBHSA-N 1 2 433.430 5.110 50 0 IKAALO Cc1cccn2cc(CSc3nnc(-c4ccccc4F)n3Cc3ccccc3)[nH+]c12 ZINC000009984841 569576681 /nfs/dbraw/zinc/57/66/81/569576681.db2.gz NMQVCZVBQALCCF-UHFFFAOYSA-N 1 2 429.524 5.381 50 0 IKAALO Cc1cccc(N2CCN(c3cc(Sc4ccc5ccccc5c4)[nH+]c(N)n3)CC2)c1C ZINC000002576497 132255107 /nfs/dbraw/zinc/25/51/07/132255107.db2.gz SNQKVROBPXJULQ-UHFFFAOYSA-N 1 2 441.604 5.307 50 0 IKAALO S=c1sc2c(ncnc2N2CC[NH+](C/C=C/c3ccccc3)CC2)n1-c1ccccc1 ZINC000008846819 132296206 /nfs/dbraw/zinc/29/62/06/132296206.db2.gz KVVOJVPKTJIVNE-JXMROGBWSA-N 1 2 445.617 5.047 50 0 IKAALO Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000013038002 132342895 /nfs/dbraw/zinc/34/28/95/132342895.db2.gz XEGXIACYQLFRJI-RUZDIDTESA-N 1 2 433.983 5.459 50 0 IKAALO CC(=O)c1ccc(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000020442772 518367400 /nfs/dbraw/zinc/36/74/00/518367400.db2.gz RBWVDTAMCUYAER-UHFFFAOYSA-N 1 2 449.501 5.107 50 0 IKAALO CC(C)CN(Cc1[nH+]ccn1Cc1ccccc1C(F)(F)F)C(=O)c1ccc(Cl)cc1 ZINC000035981365 519718644 /nfs/dbraw/zinc/71/86/44/519718644.db2.gz ZEXGWBGFDHGUSX-UHFFFAOYSA-N 1 2 449.904 5.902 50 0 IKAALO CC(C)c1ccc([C@H]([NH2+][C@H](C(=O)N2CCOCC2)c2ccccc2)c2cccs2)cc1 ZINC000012750949 519840120 /nfs/dbraw/zinc/84/01/20/519840120.db2.gz UGKPWVXFPQOZKT-DQEYMECFSA-N 1 2 434.605 5.151 50 0 IKAALO CC(C)c1ccc([C@H]([NH2+][C@@H](C(=O)N2CCOCC2)c2ccccc2)c2cccs2)cc1 ZINC000012750938 519840187 /nfs/dbraw/zinc/84/01/87/519840187.db2.gz UGKPWVXFPQOZKT-LOSJGSFVSA-N 1 2 434.605 5.151 50 0 IKAALO CCC[C@@H](C)C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000022639887 520607238 /nfs/dbraw/zinc/60/72/38/520607238.db2.gz GGXDNPKWZSDNLP-GCJKJVERSA-N 1 2 429.402 5.119 50 0 IKAALO CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H]([NH2+]C1CCCCC1)C(Cl)(Cl)Cl ZINC000035047587 520649977 /nfs/dbraw/zinc/64/99/77/520649977.db2.gz KBOJCECEPHHEFJ-QKCSRTOESA-N 1 2 436.638 5.312 50 0 IKAALO CCOc1ccc(C[NH2+][C@@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)cc1OC ZINC000021538352 521007840 /nfs/dbraw/zinc/00/78/40/521007840.db2.gz MVRXOIGZMHMQJO-HSZRJFAPSA-N 1 2 433.483 5.162 50 0 IKAALO CCOc1ccc([C@@H]2CCC[N@@H+]2Cn2nc(-c3ccccc3Cl)n(C)c2=S)cc1 ZINC000012853393 521245214 /nfs/dbraw/zinc/24/52/14/521245214.db2.gz DQOLGEQQUJDMQH-FQEVSTJZSA-N 1 2 428.989 5.465 50 0 IKAALO CCOc1ccc([C@@H]2CCC[N@H+]2Cn2nc(-c3ccccc3Cl)n(C)c2=S)cc1 ZINC000012853393 521245220 /nfs/dbraw/zinc/24/52/20/521245220.db2.gz DQOLGEQQUJDMQH-FQEVSTJZSA-N 1 2 428.989 5.465 50 0 IKAALO CCCCc1ncc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)[nH]1 ZINC000012433773 521294763 /nfs/dbraw/zinc/29/47/63/521294763.db2.gz IJSIPVRGSIQZJI-UHFFFAOYSA-N 1 2 446.595 5.279 50 0 IKAALO CCCN(C)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCc3ccncc3)cc2)n1 ZINC000036049786 521515873 /nfs/dbraw/zinc/51/58/73/521515873.db2.gz BSOFYIYBSODRLA-UHFFFAOYSA-N 1 2 449.624 5.064 50 0 IKAALO CCCN(C)c1nc(SCc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)[nH+]c(C)c1C ZINC000036062939 521519853 /nfs/dbraw/zinc/51/98/53/521519853.db2.gz NTBBHYJCHUWWGZ-HXUWFJFHSA-N 1 2 448.636 5.723 50 0 IKAALO CCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844817 521531098 /nfs/dbraw/zinc/53/10/98/521531098.db2.gz VFPVZFUWBAGCRZ-UHFFFAOYSA-N 1 2 440.534 5.350 50 0 IKAALO CCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844817 521531103 /nfs/dbraw/zinc/53/11/03/521531103.db2.gz VFPVZFUWBAGCRZ-UHFFFAOYSA-N 1 2 440.534 5.350 50 0 IKAALO CCC[N@H+](CC(=O)N1c2ccccc2CCc2ccccc21)Cc1nnc(-c2ccco2)o1 ZINC000012762228 521540080 /nfs/dbraw/zinc/54/00/80/521540080.db2.gz YOCQARNMQAGAHK-UHFFFAOYSA-N 1 2 442.519 5.005 50 0 IKAALO CCC[N@@H+](CC(=O)N1c2ccccc2CCc2ccccc21)Cc1nnc(-c2ccco2)o1 ZINC000012762228 521540090 /nfs/dbraw/zinc/54/00/90/521540090.db2.gz YOCQARNMQAGAHK-UHFFFAOYSA-N 1 2 442.519 5.005 50 0 IKAALO COC(=O)c1c(Nc2ccc([NH+]3CCC(C)CC3)cc2)onc1-c1ccc(Cl)cc1 ZINC000021103687 521774110 /nfs/dbraw/zinc/77/41/10/521774110.db2.gz RCZHYRXVAWEBCA-UHFFFAOYSA-N 1 2 425.916 5.762 50 0 IKAALO CC[C@@H](C(=O)N1CCN(c2nc(-c3ccccc3)[nH+]c(C)c2C(C)C)CC1)c1ccccc1 ZINC000035769138 521820620 /nfs/dbraw/zinc/82/06/20/521820620.db2.gz MAYXWQOPWNOTOY-XMMPIXPASA-N 1 2 442.607 5.418 50 0 IKAALO CC[C@@H](C(=O)Nc1ccc(Nc2nc(N3CCCCC3)cc(C)[nH+]2)cc1)c1ccccc1 ZINC000017269220 521868290 /nfs/dbraw/zinc/86/82/90/521868290.db2.gz BVAYRKCFXQRORR-HSZRJFAPSA-N 1 2 429.568 5.651 50 0 IKAALO COc1cc(-c2nc(C[N@@H+]3CCC[C@H]3c3nc4cc(Cl)ccc4[nH]3)c(C)o2)ccc1F ZINC000012444702 521903576 /nfs/dbraw/zinc/90/35/76/521903576.db2.gz QEMATBBWSOHTKO-FQEVSTJZSA-N 1 2 440.906 5.665 50 0 IKAALO COc1cc(-c2nc(C[N@H+]3CCC[C@H]3c3nc4cc(Cl)ccc4[nH]3)c(C)o2)ccc1F ZINC000012444702 521903582 /nfs/dbraw/zinc/90/35/82/521903582.db2.gz QEMATBBWSOHTKO-FQEVSTJZSA-N 1 2 440.906 5.665 50 0 IKAALO COc1cc(-c2[nH+]c3cc(C)ccn3c2Nc2ccc(C)c(Br)c2)ccc1O ZINC000035616348 521907016 /nfs/dbraw/zinc/90/70/16/521907016.db2.gz ZARAPCMNEKKWES-UHFFFAOYSA-N 1 2 438.325 5.838 50 0 IKAALO COc1cc(C(C)=O)ccc1Oc1nc(C[NH+]2CCCCC2)nc2sc(C)c(C)c21 ZINC000021324151 522180078 /nfs/dbraw/zinc/18/00/78/522180078.db2.gz HCCNCMJMCSANNS-UHFFFAOYSA-N 1 2 425.554 5.298 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000022023185 523051270 /nfs/dbraw/zinc/05/12/70/523051270.db2.gz AQVFEFCWMHJEPV-DEOSSOPVSA-N 1 2 429.894 5.783 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000022023185 523051277 /nfs/dbraw/zinc/05/12/77/523051277.db2.gz AQVFEFCWMHJEPV-DEOSSOPVSA-N 1 2 429.894 5.783 50 0 IKAALO COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)C[N@H+](C[C@H](C)c2ccccc2)CO4)cc1 ZINC000020610012 523090034 /nfs/dbraw/zinc/09/00/34/523090034.db2.gz AGQUCBAWQAMFJI-SFHVURJKSA-N 1 2 441.527 5.733 50 0 biogenic IKAALO COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)C[N@@H+](C[C@H](C)c2ccccc2)CO4)cc1 ZINC000020610012 523090047 /nfs/dbraw/zinc/09/00/47/523090047.db2.gz AGQUCBAWQAMFJI-SFHVURJKSA-N 1 2 441.527 5.733 50 0 biogenic IKAALO CCn1c(CCc2ccc(NC(=O)Nc3ccc(OC)c(OC)c3)cc2)[nH+]c2ccccc21 ZINC000021357650 523181587 /nfs/dbraw/zinc/18/15/87/523181587.db2.gz ZRENECMJAMUBCJ-UHFFFAOYSA-N 1 2 444.535 5.503 50 0 IKAALO COc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(Br)cc2)cc1 ZINC000035622031 523229121 /nfs/dbraw/zinc/22/91/21/523229121.db2.gz FKJQHYZQTVQQPG-UHFFFAOYSA-N 1 2 428.717 6.169 50 0 IKAALO COc1ccc(-c2[nH+]c3cc(C)ccn3c2Nc2ccc(Br)cc2)cc1OC ZINC000035615900 523230424 /nfs/dbraw/zinc/23/04/24/523230424.db2.gz CAGCZUWYNVLQFZ-UHFFFAOYSA-N 1 2 438.325 5.833 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@H+](C)Cc2nc3ccccc3[nH]2)cc1 ZINC000012316382 523244166 /nfs/dbraw/zinc/24/41/66/523244166.db2.gz WGKBGKXPIJWYLX-UHFFFAOYSA-N 1 2 441.510 5.195 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@@H+](C)Cc2nc3ccccc3[nH]2)cc1 ZINC000012316382 523244173 /nfs/dbraw/zinc/24/41/73/523244173.db2.gz WGKBGKXPIJWYLX-UHFFFAOYSA-N 1 2 441.510 5.195 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C)Cc2csc(C)n2)cc1F ZINC000012584514 523244728 /nfs/dbraw/zinc/24/47/28/523244728.db2.gz PJIDTQIJAJYYOX-UHFFFAOYSA-N 1 2 436.556 5.392 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+](C)Cc2csc(C)n2)cc1F ZINC000012584514 523244731 /nfs/dbraw/zinc/24/47/31/523244731.db2.gz PJIDTQIJAJYYOX-UHFFFAOYSA-N 1 2 436.556 5.392 50 0 IKAALO COc1ccc(-c2nn(C[N@H+]3CCC[C@@H]3c3ccc(OC)cc3)c(=S)n2C(C)C)cc1 ZINC000012787480 523247819 /nfs/dbraw/zinc/24/78/19/523247819.db2.gz UCZTXHRSKZZTQY-JOCHJYFZSA-N 1 2 438.597 5.474 50 0 IKAALO COc1ccc(-c2nn(C[N@@H+]3CCC[C@@H]3c3ccc(OC)cc3)c(=S)n2C(C)C)cc1 ZINC000012787480 523247835 /nfs/dbraw/zinc/24/78/35/523247835.db2.gz UCZTXHRSKZZTQY-JOCHJYFZSA-N 1 2 438.597 5.474 50 0 IKAALO COc1ccc(-c2nn(C[N@H+]3CCC[C@H]3c3ccc(OC)cc3)c(=S)n2C(C)C)cc1 ZINC000012787478 523247974 /nfs/dbraw/zinc/24/79/74/523247974.db2.gz UCZTXHRSKZZTQY-QFIPXVFZSA-N 1 2 438.597 5.474 50 0 IKAALO COc1ccc(-c2nn(C[N@@H+]3CCC[C@H]3c3ccc(OC)cc3)c(=S)n2C(C)C)cc1 ZINC000012787478 523247990 /nfs/dbraw/zinc/24/79/90/523247990.db2.gz UCZTXHRSKZZTQY-QFIPXVFZSA-N 1 2 438.597 5.474 50 0 IKAALO COc1ccc(/C=C/C[N@@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 ZINC000012332796 523405749 /nfs/dbraw/zinc/40/57/49/523405749.db2.gz WCOBXRSAXUCGJF-SNAWJCMRSA-N 1 2 444.556 5.585 50 0 IKAALO COc1ccc(/C=C/C[N@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 ZINC000012332796 523405759 /nfs/dbraw/zinc/40/57/59/523405759.db2.gz WCOBXRSAXUCGJF-SNAWJCMRSA-N 1 2 444.556 5.585 50 0 IKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)[C@H](CC)c2ccccc2)CC1 ZINC000035889739 523709844 /nfs/dbraw/zinc/70/98/44/523709844.db2.gz VMXFTNVGASXDDC-RUZDIDTESA-N 1 2 442.607 5.165 50 0 IKAALO CCc1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NCC3CC3)cc2)[nH+]1 ZINC000036028397 523788517 /nfs/dbraw/zinc/78/85/17/523788517.db2.gz QWDRKHYYUAILMQ-UHFFFAOYSA-N 1 2 446.620 5.108 50 0 IKAALO Cc1ccc(C)c(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)c1 ZINC000020988693 524128073 /nfs/dbraw/zinc/12/80/73/524128073.db2.gz ZIGQGNLCQOKZGV-RUZDIDTESA-N 1 2 442.538 5.404 50 0 IKAALO C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162523 524134222 /nfs/dbraw/zinc/13/42/22/524134222.db2.gz JOFZLRQFZVDRKO-XXBNENTESA-N 1 2 448.586 5.135 50 0 IKAALO Cc1cc(C)c(Cn2cc[nH+]c2CN(Cc2ccco2)C(=O)c2ccc(F)cc2)c(C)c1 ZINC000035979765 524276141 /nfs/dbraw/zinc/27/61/41/524276141.db2.gz CZKPGNAQYUAAAO-UHFFFAOYSA-N 1 2 431.511 5.431 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cc(F)ccc2F)C2CC2)o1 ZINC000035844831 524415731 /nfs/dbraw/zinc/41/57/31/524415731.db2.gz VUCMWLOCVUXIII-UHFFFAOYSA-N 1 2 438.518 5.102 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cc(F)ccc2F)C2CC2)o1 ZINC000035844831 524415738 /nfs/dbraw/zinc/41/57/38/524415738.db2.gz VUCMWLOCVUXIII-UHFFFAOYSA-N 1 2 438.518 5.102 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2ccco2)Cc2ccccc2)o1 ZINC000035844956 524417611 /nfs/dbraw/zinc/41/76/11/524417611.db2.gz YQKGNUNATIKLMB-UHFFFAOYSA-N 1 2 442.559 5.455 50 0 IKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2ccco2)Cc2ccccc2)o1 ZINC000035844956 524417618 /nfs/dbraw/zinc/41/76/18/524417618.db2.gz YQKGNUNATIKLMB-UHFFFAOYSA-N 1 2 442.559 5.455 50 0 IKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)CCC(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022634892 524445120 /nfs/dbraw/zinc/44/51/20/524445120.db2.gz AFXHFKQSTHLYQQ-RUZDIDTESA-N 1 2 443.031 5.487 50 0 IKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)c1 ZINC000021159923 524493410 /nfs/dbraw/zinc/49/34/10/524493410.db2.gz YSXIBPYGXLUYRA-XUZZJYLKSA-N 1 2 444.623 5.304 50 0 IKAALO Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc([NH+](C)C)cc2)n1 ZINC000012446055 524500548 /nfs/dbraw/zinc/50/05/48/524500548.db2.gz JZXWNMKMCNQPLA-UHFFFAOYSA-N 1 2 427.339 5.549 50 0 IKAALO COc1ccc(NC(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)c(OC)c1 ZINC000013347802 524579832 /nfs/dbraw/zinc/57/98/32/524579832.db2.gz FQLGFGGNICCFFO-UHFFFAOYSA-N 1 2 430.508 5.020 50 0 IKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC3CCCCCC3)CC2)cc1 ZINC000021159314 524770077 /nfs/dbraw/zinc/77/00/77/524770077.db2.gz CGAUHNOWHGESFN-UHFFFAOYSA-N 1 2 444.623 5.448 50 0 IKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000021159427 524771017 /nfs/dbraw/zinc/77/10/17/524771017.db2.gz WREZRCYBWJXEJV-URXFXBBRSA-N 1 2 444.623 5.304 50 0 IKAALO COc1ccccc1[C@H](Nc1cccc[nH+]1)c1cc(C)sc1NC(=O)c1ccccc1 ZINC000035476847 524801334 /nfs/dbraw/zinc/80/13/34/524801334.db2.gz HKDOHEQNAKTTPW-QHCPKHFHSA-N 1 2 429.545 5.914 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(F)c2)c(C)c1 ZINC000012447072 525022534 /nfs/dbraw/zinc/02/25/34/525022534.db2.gz NSSPQRJTHDCMBF-XMMPIXPASA-N 1 2 426.495 5.720 50 0 IKAALO Cc1ccccc1-n1c(SCc2cn3ccccc3[nH+]2)nnc1-c1c[nH]c2ccccc21 ZINC000012530904 525026798 /nfs/dbraw/zinc/02/67/98/525026798.db2.gz VCHNFUJTKCKTAH-UHFFFAOYSA-N 1 2 436.544 5.664 50 0 IKAALO Cc1ccc(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1F ZINC000023332460 525131697 /nfs/dbraw/zinc/13/16/97/525131697.db2.gz UXGFFTVUCDGKMQ-UHFFFAOYSA-N 1 2 439.481 5.351 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000021160055 525209881 /nfs/dbraw/zinc/20/98/81/525209881.db2.gz NHLDSCPSFKIEKS-SFTDATJTSA-N 1 2 444.623 5.114 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H]2CCCC[C@H]2C)CC1 ZINC000021160255 525211642 /nfs/dbraw/zinc/21/16/42/525211642.db2.gz CHDQZAXXMMTYCL-QPPBQGQZSA-N 1 2 444.623 5.304 50 0 IKAALO COc1ccc([C@@H]2CCC[N@@H+]2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)cc1 ZINC000012787484 525251630 /nfs/dbraw/zinc/25/16/30/525251630.db2.gz ITUZMLGFRVCXPT-SFHVURJKSA-N 1 2 430.961 5.073 50 0 IKAALO COc1ccc([C@@H]2CCC[N@H+]2Cn2nc(-c3cc(Cl)ccc3OC)[nH]c2=S)cc1 ZINC000012787484 525251646 /nfs/dbraw/zinc/25/16/46/525251646.db2.gz ITUZMLGFRVCXPT-SFHVURJKSA-N 1 2 430.961 5.073 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3C)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805841 525430186 /nfs/dbraw/zinc/43/01/86/525430186.db2.gz IOSIQQGHXCADAC-HHHXNRCGSA-N 1 2 447.542 6.029 50 0 IKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccccc2)s1 ZINC000035476859 525483838 /nfs/dbraw/zinc/48/38/38/525483838.db2.gz ZJIDHXLBYLKXMG-QHCPKHFHSA-N 1 2 443.528 5.634 50 0 IKAALO Cc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2ccccc2C)C2CCCCC2)cc1 ZINC000035979887 525514717 /nfs/dbraw/zinc/51/47/17/525514717.db2.gz CGZVWPOXUKQOJF-UHFFFAOYSA-N 1 2 437.609 5.072 50 0 IKAALO C[C@H]([NH2+][C@@H](c1nnc(-c2ccccc2)o1)c1ccc(Br)cc1)c1ccccc1 ZINC000021367038 525546998 /nfs/dbraw/zinc/54/69/98/525546998.db2.gz PSSFRUUBWKMUPP-HRAATJIYSA-N 1 2 434.337 5.939 50 0 IKAALO COc1cccc(-c2nc(C[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C(C)C)c(C)o2)c1OC ZINC000012589063 525725479 /nfs/dbraw/zinc/72/54/79/525725479.db2.gz SQAXSMYUDBJCCY-RUZDIDTESA-N 1 2 445.563 5.904 50 0 IKAALO COc1cccc(-c2nc(C[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C(C)C)c(C)o2)c1OC ZINC000012589063 525725487 /nfs/dbraw/zinc/72/54/87/525725487.db2.gz SQAXSMYUDBJCCY-RUZDIDTESA-N 1 2 445.563 5.904 50 0 IKAALO COc1cccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)CC2CC2)c1 ZINC000035979722 525791471 /nfs/dbraw/zinc/79/14/71/525791471.db2.gz ZWUPQCYSKQVAHA-UHFFFAOYSA-N 1 2 444.362 5.299 50 0 IKAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)Nc4cccc5ccccc54)C3)no2)cc1 ZINC000021724524 525809361 /nfs/dbraw/zinc/80/93/61/525809361.db2.gz NKCFNXDRGXIUNU-OAQYLSRUSA-N 1 2 426.520 5.049 50 0 IKAALO Cc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)Nc4cccc5ccccc54)C3)no2)cc1 ZINC000021724524 525809367 /nfs/dbraw/zinc/80/93/67/525809367.db2.gz NKCFNXDRGXIUNU-OAQYLSRUSA-N 1 2 426.520 5.049 50 0 IKAALO Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO2 ZINC000020478431 525933188 /nfs/dbraw/zinc/93/31/88/525933188.db2.gz XJLKVHIDYJXEKA-UHFFFAOYSA-N 1 2 437.539 5.574 50 0 IKAALO Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[N@H+](CC(c1ccccc1)c1ccccc1)CO2 ZINC000020478431 525933193 /nfs/dbraw/zinc/93/31/93/525933193.db2.gz XJLKVHIDYJXEKA-UHFFFAOYSA-N 1 2 437.539 5.574 50 0 IKAALO Cc1c2cc3c(c(C)c2oc(=O)c1Cc1ccccc1)OC[N@@H+](C[C@@H](C)c1ccccc1)C3 ZINC000020610387 525961449 /nfs/dbraw/zinc/96/14/49/525961449.db2.gz JZRGADSHALLJLX-LJQANCHMSA-N 1 2 439.555 5.956 50 0 biogenic IKAALO Cc1c2cc3c(c(C)c2oc(=O)c1Cc1ccccc1)OC[N@H+](C[C@@H](C)c1ccccc1)C3 ZINC000020610387 525961456 /nfs/dbraw/zinc/96/14/56/525961456.db2.gz JZRGADSHALLJLX-LJQANCHMSA-N 1 2 439.555 5.956 50 0 biogenic IKAALO Cc1c2ccc3ccccc3c2oc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000021600954 525967355 /nfs/dbraw/zinc/96/73/55/525967355.db2.gz SRUJNDCXNMMMKZ-NRFANRHFSA-N 1 2 429.907 5.801 50 0 IKAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000012554260 526014270 /nfs/dbraw/zinc/01/42/70/526014270.db2.gz JNOUMFJSCLPXCS-KBPBESRZSA-N 1 2 432.952 5.046 50 0 IKAALO Cc1cc(-c2nn(-c3ccccc3F)cc2C[N@@H+](C)[C@@H](C)c2nccs2)c(C)s1 ZINC000012701741 526056842 /nfs/dbraw/zinc/05/68/42/526056842.db2.gz IDRQBBMWSPHQEH-HNNXBMFYSA-N 1 2 426.586 6.006 50 0 IKAALO Cc1cc(-c2nn(-c3ccccc3F)cc2C[N@H+](C)[C@@H](C)c2nccs2)c(C)s1 ZINC000012701741 526056850 /nfs/dbraw/zinc/05/68/50/526056850.db2.gz IDRQBBMWSPHQEH-HNNXBMFYSA-N 1 2 426.586 6.006 50 0 IKAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012569537 526181115 /nfs/dbraw/zinc/18/11/15/526181115.db2.gz KRMHTMWWLANUCO-OSPHWJPCSA-N 1 2 447.629 5.525 50 0 IKAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012569537 526181119 /nfs/dbraw/zinc/18/11/19/526181119.db2.gz KRMHTMWWLANUCO-OSPHWJPCSA-N 1 2 447.629 5.525 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Br)cc2)[NH2+][C@@H]1c1ccc(Br)cc1 ZINC000034145397 526209525 /nfs/dbraw/zinc/20/95/25/526209525.db2.gz FFAINGUAPNUNTI-CMKMFDCUSA-N 1 2 437.175 5.439 50 0 IKAALO Fc1ccc(N2CCC[N@H+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cc1 ZINC000012387724 526351980 /nfs/dbraw/zinc/35/19/80/526351980.db2.gz UNWXPKDCEDAIJH-UHFFFAOYSA-N 1 2 442.538 5.101 50 0 IKAALO Fc1ccc(N2CCC[N@@H+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cc1 ZINC000012387724 526351989 /nfs/dbraw/zinc/35/19/89/526351989.db2.gz UNWXPKDCEDAIJH-UHFFFAOYSA-N 1 2 442.538 5.101 50 0 IKAALO Fc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)cc1 ZINC000021538439 526352767 /nfs/dbraw/zinc/35/27/67/526352767.db2.gz ZLLMPZAXPGYDKT-HSZRJFAPSA-N 1 2 448.929 5.441 50 0 IKAALO Fc1ccc([C@H](c2nnc(-c3ccccc3)o2)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000020602825 526365556 /nfs/dbraw/zinc/36/55/56/526365556.db2.gz NFGBPLCEYQKOQY-HSZRJFAPSA-N 1 2 448.929 5.441 50 0 IKAALO S=c1sc2ccccc2n1CN1CC[NH+](Cn2c3ccccc3sc2=S)CC1 ZINC000020534029 526388407 /nfs/dbraw/zinc/38/84/07/526388407.db2.gz GOGWXBNPDNLAKB-UHFFFAOYSA-N 1 2 444.676 5.411 50 0 IKAALO S=c1n(C[N@@H+]2CC[C@@H](c3ccccc3)C2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000012376177 526388888 /nfs/dbraw/zinc/38/88/88/526388888.db2.gz TZVFCHXVAAKTCJ-OAQYLSRUSA-N 1 2 447.007 6.171 50 0 IKAALO S=c1n(C[N@H+]2CC[C@@H](c3ccccc3)C2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000012376177 526388893 /nfs/dbraw/zinc/38/88/93/526388893.db2.gz TZVFCHXVAAKTCJ-OAQYLSRUSA-N 1 2 447.007 6.171 50 0 IKAALO Fc1ccccc1OC1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000012209938 526414719 /nfs/dbraw/zinc/41/47/19/526414719.db2.gz BAYVWFUWLHSZKL-UHFFFAOYSA-N 1 2 443.522 5.432 50 0 IKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C1CC1 ZINC000035979656 526675952 /nfs/dbraw/zinc/67/59/52/526675952.db2.gz IUJFIGNGBIKDON-UHFFFAOYSA-N 1 2 434.754 5.696 50 0 IKAALO O=C(c1ccc(Cl)cc1OC1CC[NH+](Cc2c(F)cccc2F)CC1)N1CCCCC1 ZINC000012712670 526679173 /nfs/dbraw/zinc/67/91/73/526679173.db2.gz HZVJWRVTNBUYTN-UHFFFAOYSA-N 1 2 448.941 5.288 50 0 IKAALO O=C(c1ccc(F)cc1)N(Cc1[nH+]ccn1Cc1cccc(C(F)(F)F)c1)CC1CC1 ZINC000035964598 526688000 /nfs/dbraw/zinc/68/80/00/526688000.db2.gz NNWVEMHECYWOFE-UHFFFAOYSA-N 1 2 431.433 5.142 50 0 IKAALO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CC[NH+](Cc2cccnc2)CC1 ZINC000020782247 526735306 /nfs/dbraw/zinc/73/53/06/526735306.db2.gz URIIIPVPOUFWTL-UHFFFAOYSA-N 1 2 440.547 5.155 50 0 IKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1 ZINC000012691955 526760835 /nfs/dbraw/zinc/76/08/35/526760835.db2.gz NTPOJASYUZGGBT-NRFANRHFSA-N 1 2 429.545 5.864 50 0 IKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1 ZINC000012691955 526760837 /nfs/dbraw/zinc/76/08/37/526760837.db2.gz NTPOJASYUZGGBT-NRFANRHFSA-N 1 2 429.545 5.864 50 0 IKAALO O=C(c1cccc(F)c1)N(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)CC1CC1 ZINC000035979823 526763047 /nfs/dbraw/zinc/76/30/47/526763047.db2.gz MHFHYVTYXKIHSG-UHFFFAOYSA-N 1 2 432.326 5.430 50 0 IKAALO [NH2+]=C1c2ccccc2CN1c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000012592109 526840261 /nfs/dbraw/zinc/84/02/61/526840261.db2.gz MTNDMESJVXSNEV-UHFFFAOYSA-N 1 2 432.332 5.140 50 0 IKAALO O=C(N[C@@H](CCn1cc[nH+]c1)c1ccccc1)c1ccc2oc(Cc3ccccc3)nc2c1 ZINC000012433730 526856459 /nfs/dbraw/zinc/85/64/59/526856459.db2.gz VZRYVNWDSACRTA-QHCPKHFHSA-N 1 2 436.515 5.177 50 0 IKAALO Cc1nc(COc2ccc(/C=C/C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2)cs1 ZINC000022194844 526905675 /nfs/dbraw/zinc/90/56/75/526905675.db2.gz CXWWTJKIIVKOTG-VRQAPCGNSA-N 1 2 444.560 5.107 50 0 IKAALO Cc1nc(CSc2ccc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2)cs1 ZINC000012547234 526915429 /nfs/dbraw/zinc/91/54/29/526915429.db2.gz WLDYRULOTWOUAO-MRXNPFEDSA-N 1 2 434.590 5.421 50 0 IKAALO O=C(c1nc2sccn2c1C[N@H+]1CCC[C@@H]1c1ccc(F)cc1)N1CCCCCCC1 ZINC000012314339 526917918 /nfs/dbraw/zinc/91/79/18/526917918.db2.gz GUMJGVBBMBVTCM-HXUWFJFHSA-N 1 2 440.588 5.278 50 0 IKAALO O=C(c1nc2sccn2c1C[N@@H+]1CCC[C@@H]1c1ccc(F)cc1)N1CCCCCCC1 ZINC000012314339 526917921 /nfs/dbraw/zinc/91/79/21/526917921.db2.gz GUMJGVBBMBVTCM-HXUWFJFHSA-N 1 2 440.588 5.278 50 0 IKAALO O=C(c1nc2sccn2c1C[N@H+]1CCC[C@H]1c1ccc(F)cc1)N1CCCCCCC1 ZINC000012314338 526919417 /nfs/dbraw/zinc/91/94/17/526919417.db2.gz GUMJGVBBMBVTCM-FQEVSTJZSA-N 1 2 440.588 5.278 50 0 IKAALO O=C(c1nc2sccn2c1C[N@@H+]1CCC[C@H]1c1ccc(F)cc1)N1CCCCCCC1 ZINC000012314338 526919425 /nfs/dbraw/zinc/91/94/25/526919425.db2.gz GUMJGVBBMBVTCM-FQEVSTJZSA-N 1 2 440.588 5.278 50 0 IKAALO Clc1ccc(-c2nnc([C@H](c3ccccc3)[NH+]3CCN(c4ccccc4)CC3)o2)cc1 ZINC000021916579 526935973 /nfs/dbraw/zinc/93/59/73/526935973.db2.gz WNCNPHVLQKNTTE-QHCPKHFHSA-N 1 2 430.939 5.302 50 0 IKAALO Clc1ccc(Oc2cccc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)cc1 ZINC000022591712 526959011 /nfs/dbraw/zinc/95/90/11/526959011.db2.gz ACHZCMXOZSOIRC-UHFFFAOYSA-N 1 2 436.939 5.179 50 0 IKAALO Clc1ccc([C@H](c2nnc(-c3ccccc3)o2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020852440 526962550 /nfs/dbraw/zinc/96/25/50/526962550.db2.gz WJTTXLCYVHQPCQ-HSZRJFAPSA-N 1 2 430.939 5.302 50 0 IKAALO Cn1c(CCc2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)[nH+]c2ccccc21 ZINC000032960905 527050172 /nfs/dbraw/zinc/05/01/72/527050172.db2.gz CBXPBIIMLIHZFK-UHFFFAOYSA-N 1 2 428.923 5.746 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000021357696 527050805 /nfs/dbraw/zinc/05/08/05/527050805.db2.gz CDVKXZZMXRYSNX-UHFFFAOYSA-N 1 2 438.453 6.021 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000021357070 527050975 /nfs/dbraw/zinc/05/09/75/527050975.db2.gz DPOAOSYLZANKOI-UHFFFAOYSA-N 1 2 445.588 5.038 50 0 IKAALO O=C1[C@@H]2CCC[C@H]1[C@H](c1ccc(Br)cc1)[NH2+][C@@H]2c1ccc(Br)cc1 ZINC000020841674 527109518 /nfs/dbraw/zinc/10/95/18/527109518.db2.gz QVDGXRZENJEJRK-QGFMHUBQSA-N 1 2 449.186 5.583 50 0 IKAALO O=C(Nc1ccc(F)cc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000020442761 527201110 /nfs/dbraw/zinc/20/11/10/527201110.db2.gz YMFNDVVKWALLJZ-UHFFFAOYSA-N 1 2 425.454 5.043 50 0 IKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(C)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000022626388 527205812 /nfs/dbraw/zinc/20/58/12/527205812.db2.gz IZOAXOPJZIWMOK-JOCHJYFZSA-N 1 2 432.593 5.157 50 0 IKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]([NH2+][C@@H]1CCOc2ccccc21)c1ccccc1 ZINC000012750518 527331265 /nfs/dbraw/zinc/33/12/65/527331265.db2.gz QYHDDDJIQPLJKA-IRLDBZIGSA-N 1 2 426.438 5.499 50 0 IKAALO O=c1nc(C[NH+](Cc2ccccc2)Cc2ccccc2)[nH]c2scc(-c3ccccc3)c21 ZINC000012619305 527437297 /nfs/dbraw/zinc/43/72/97/527437297.db2.gz YKSFIGAYGSUVAU-UHFFFAOYSA-N 1 2 437.568 5.854 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1F ZINC000012507626 527452867 /nfs/dbraw/zinc/45/28/67/527452867.db2.gz NLBVVWDJUOJBDY-GOTSBHOMSA-N 1 2 431.536 5.298 50 0 IKAALO O=C(NC1CCCCCC1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022641284 527518725 /nfs/dbraw/zinc/51/87/25/527518725.db2.gz PQPUTTAUKGWYSW-DEOSSOPVSA-N 1 2 426.004 5.479 50 0 IKAALO FC(F)(F)c1ccc([C@@H]2[C@H]3C(=NN2c2cc(Cl)ccc2Cl)C2CC[NH+]3CC2)cc1 ZINC000020458361 527684133 /nfs/dbraw/zinc/68/41/33/527684133.db2.gz HPZOIPIGTUOSOD-WOJBJXKFSA-N 1 2 440.296 6.024 50 0 IKAALO FC(F)(F)c1ccc([C@@H]2[C@@H]3C(=NN2c2cc(Cl)ccc2Cl)C2CC[NH+]3CC2)cc1 ZINC000020458365 527684626 /nfs/dbraw/zinc/68/46/26/527684626.db2.gz HPZOIPIGTUOSOD-UXHICEINSA-N 1 2 440.296 6.024 50 0 IKAALO CCCC[C@H](CC)C(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2C(C)C)CC1 ZINC000006834754 534983296 /nfs/dbraw/zinc/98/32/96/534983296.db2.gz QPGBMZAUODAGFE-QFIPXVFZSA-N 1 2 436.644 5.749 50 0 IKAALO CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000000632221 555515258 /nfs/dbraw/zinc/51/52/58/555515258.db2.gz TYVUEUZZWYGLLQ-FGZHOGPDSA-N 1 2 430.558 5.274 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](C[C@H](O)COc2cc(C)ccc2C(C)C)[C@@H]3CCC1 ZINC000000977934 555592777 /nfs/dbraw/zinc/59/27/77/555592777.db2.gz BYRLEBUQASPPDN-HFZDXXHNSA-N 1 2 432.608 5.514 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](C[C@H](O)COc2cc(C)ccc2C(C)C)[C@@H]3CCC1 ZINC000000977934 555592782 /nfs/dbraw/zinc/59/27/82/555592782.db2.gz BYRLEBUQASPPDN-HFZDXXHNSA-N 1 2 432.608 5.514 50 0 IKAALO CC(C)c1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc2ccccc2c1Br ZINC000001215988 555683985 /nfs/dbraw/zinc/68/39/85/555683985.db2.gz CFUVKXMWZFVSBB-QGZVFWFLSA-N 1 2 439.353 5.515 50 0 IKAALO Cc1cc2[nH+]cn(C[C@@H](O)COc3ccc4ccccc4c3Br)c2cc1C ZINC000001215646 555683991 /nfs/dbraw/zinc/68/39/91/555683991.db2.gz RVTIYJVWGJKANT-QGZVFWFLSA-N 1 2 425.326 5.009 50 0 IKAALO Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002252980 555762586 /nfs/dbraw/zinc/76/25/86/555762586.db2.gz HVIDBYNCYALGIW-FGZHOGPDSA-N 1 2 432.936 5.514 50 0 IKAALO Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002409535 555776728 /nfs/dbraw/zinc/77/67/28/555776728.db2.gz XKPWTXRMDNWYDW-SFTDATJTSA-N 1 2 436.899 5.345 50 0 IKAALO Cc1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755488 555900441 /nfs/dbraw/zinc/90/04/41/555900441.db2.gz MBDXTYOUGLIIDA-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO Cc1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755488 555900443 /nfs/dbraw/zinc/90/04/43/555900443.db2.gz MBDXTYOUGLIIDA-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO Cc1ccc(F)c(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)c1 ZINC000034755677 555900731 /nfs/dbraw/zinc/90/07/31/555900731.db2.gz OESDYZFVLYJFPK-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO Cc1ccc(F)c(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)c1 ZINC000034755677 555900732 /nfs/dbraw/zinc/90/07/32/555900732.db2.gz OESDYZFVLYJFPK-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO O=C(NCCc1ccccc1)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1 ZINC000034906510 555920407 /nfs/dbraw/zinc/92/04/07/555920407.db2.gz DHJYTVAFIGNRNP-UHFFFAOYSA-N 1 2 444.623 5.192 50 0 IKAALO CCCCCc1ccc(C(=O)NC2CCN(c3[nH+]c4ccccc4n3C(C)C)CC2)cc1 ZINC000034907148 555920552 /nfs/dbraw/zinc/92/05/52/555920552.db2.gz DNYQHIDZLPRBJK-UHFFFAOYSA-N 1 2 432.612 5.749 50 0 IKAALO O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1 ZINC000034906564 555920565 /nfs/dbraw/zinc/92/05/65/555920565.db2.gz RLQSXNGYSIPFAU-JOCHJYFZSA-N 1 2 448.586 5.289 50 0 IKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1)c1ccccc1 ZINC000034906511 555920665 /nfs/dbraw/zinc/92/06/65/555920665.db2.gz XJLVEDBPABPTQW-NRFANRHFSA-N 1 2 444.623 5.710 50 0 IKAALO O=C(C1CCN(c2[nH+]c3ccccc3n2C2CCCCC2)CC1)N1CCc2ccccc2C1 ZINC000034906578 555920727 /nfs/dbraw/zinc/92/07/27/555920727.db2.gz DKYQBLIHFRUVHF-UHFFFAOYSA-N 1 2 442.607 5.343 50 0 IKAALO CCCn1c2ccccc2[nH+]c1N1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000034907177 555921038 /nfs/dbraw/zinc/92/10/38/555921038.db2.gz JWXQSRHAONMANQ-UHFFFAOYSA-N 1 2 431.367 5.152 50 0 IKAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000034907231 555921112 /nfs/dbraw/zinc/92/11/12/555921112.db2.gz MMPKWSOXZRZFMK-UHFFFAOYSA-N 1 2 445.489 5.427 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2Cl)c(C)c1 ZINC000004768023 556010913 /nfs/dbraw/zinc/01/09/13/556010913.db2.gz RNNLUXYGFGJPBC-XMMPIXPASA-N 1 2 442.950 6.234 50 0 IKAALO CCCCn1c2ccccc2[nH+]c1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000006023430 556072447 /nfs/dbraw/zinc/07/24/47/556072447.db2.gz IFTQTIBCRQQXMJ-UHFFFAOYSA-N 1 2 448.592 5.558 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4)cc3n2)c(C)c1 ZINC000006246406 556082927 /nfs/dbraw/zinc/08/29/27/556082927.db2.gz DVUUWOBFSOOLEC-UHFFFAOYSA-N 1 2 427.552 5.444 50 0 IKAALO CCOc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 ZINC000002714627 556129840 /nfs/dbraw/zinc/12/98/40/556129840.db2.gz UWCBHTCVDLHSJJ-UHFFFAOYSA-N 1 2 440.934 6.883 50 0 IKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c1 ZINC000008385085 556160929 /nfs/dbraw/zinc/16/09/29/556160929.db2.gz IVSVMTRYSPFHOR-QFIPXVFZSA-N 1 2 433.533 5.815 50 0 IKAALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c1 ZINC000008385082 556160932 /nfs/dbraw/zinc/16/09/32/556160932.db2.gz IVSVMTRYSPFHOR-JOCHJYFZSA-N 1 2 433.533 5.815 50 0 IKAALO O=C(Nc1cccc(Cl)c1Cl)N1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000008616588 556192649 /nfs/dbraw/zinc/19/26/49/556192649.db2.gz OCADFSGJIAWSLW-UHFFFAOYSA-N 1 2 447.193 6.040 50 0 IKAALO O=C(Nc1cccc(Cl)c1Cl)N1CCC[N@H+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000008616588 556192653 /nfs/dbraw/zinc/19/26/53/556192653.db2.gz OCADFSGJIAWSLW-UHFFFAOYSA-N 1 2 447.193 6.040 50 0 IKAALO Cc1c2[nH]c(/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)[nH+]c2c(C)c(C)c1C ZINC000008648193 556195954 /nfs/dbraw/zinc/19/59/54/556195954.db2.gz KUEXEIDPNVCTKY-HMAPJEAMSA-N 1 2 429.951 6.378 50 0 IKAALO CCc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2CCCCO)cc1 ZINC000008739926 556206249 /nfs/dbraw/zinc/20/62/49/556206249.db2.gz GFCSJYUYDQNNSX-UHFFFAOYSA-N 1 2 435.571 6.472 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(F)cc1 ZINC000008746521 556209679 /nfs/dbraw/zinc/20/96/79/556209679.db2.gz NXROUZBADIHNLT-FQEVSTJZSA-N 1 2 443.400 5.357 50 0 IKAALO S=c1n(C[N@@H+]2CC[C@@H](c3ccccc3)C2)nc(Cc2ccccc2)n1-c1ccccc1 ZINC000008815712 556217060 /nfs/dbraw/zinc/21/70/60/556217060.db2.gz YZOMUNVLYWOKIS-HSZRJFAPSA-N 1 2 426.589 5.441 50 0 IKAALO S=c1n(C[N@H+]2CC[C@@H](c3ccccc3)C2)nc(Cc2ccccc2)n1-c1ccccc1 ZINC000008815712 556217062 /nfs/dbraw/zinc/21/70/62/556217062.db2.gz YZOMUNVLYWOKIS-HSZRJFAPSA-N 1 2 426.589 5.441 50 0 IKAALO Cc1ccc(-c2nn(C[N@@H+]3CC[C@@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 ZINC000008815708 556217127 /nfs/dbraw/zinc/21/71/27/556217127.db2.gz QRACEEYNLCOODE-HSZRJFAPSA-N 1 2 426.589 5.826 50 0 IKAALO Cc1ccc(-c2nn(C[N@H+]3CC[C@@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 ZINC000008815708 556217129 /nfs/dbraw/zinc/21/71/29/556217129.db2.gz QRACEEYNLCOODE-HSZRJFAPSA-N 1 2 426.589 5.826 50 0 IKAALO COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000009288249 556272849 /nfs/dbraw/zinc/27/28/49/556272849.db2.gz DFOJDZAHRWXKCR-HSZRJFAPSA-N 1 2 428.467 5.112 50 0 IKAALO COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000009288251 556272857 /nfs/dbraw/zinc/27/28/57/556272857.db2.gz TZYXSTYPPMOHEX-HSZRJFAPSA-N 1 2 428.467 5.112 50 0 IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(F)c2)cc1 ZINC000009288280 556272865 /nfs/dbraw/zinc/27/28/65/556272865.db2.gz SFMZJYQOUBPSJW-HSZRJFAPSA-N 1 2 428.467 5.112 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2Cl)cc1 ZINC000009288534 556273115 /nfs/dbraw/zinc/27/31/15/556273115.db2.gz DVRRUPPGPNKHGX-HSZRJFAPSA-N 1 2 428.923 5.926 50 0 IKAALO Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)Nc2ccc(Cn3cc[nH+]c3)cc2)c1 ZINC000009526057 556296968 /nfs/dbraw/zinc/29/69/68/556296968.db2.gz AGZPYKPZKVXPRR-UHFFFAOYSA-N 1 2 439.559 6.195 50 0 IKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NC3CCC(C)CC3)n2n1 ZINC000009831121 556312778 /nfs/dbraw/zinc/31/27/78/556312778.db2.gz BOUDAJBVLTZNBA-UHFFFAOYSA-N 1 2 439.567 5.169 50 0 IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(F)cc2)cc1 ZINC000010060197 556324487 /nfs/dbraw/zinc/32/44/87/556324487.db2.gz YCWCSZLREMFZBB-QHCPKHFHSA-N 1 2 428.467 5.112 50 0 IKAALO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(C)cc2)cc1 ZINC000010060182 556324490 /nfs/dbraw/zinc/32/44/90/556324490.db2.gz HUKQQKNFGQFDTI-VWLOTQADSA-N 1 2 438.531 5.671 50 0 IKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(F)cc2)cc1 ZINC000010060198 556324635 /nfs/dbraw/zinc/32/46/35/556324635.db2.gz YCWCSZLREMFZBB-HSZRJFAPSA-N 1 2 428.467 5.112 50 0 IKAALO CCc1ccccc1[C@H](CC(=O)OC)[NH2+][C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000013892882 556326861 /nfs/dbraw/zinc/32/68/61/556326861.db2.gz VIRAINOWLHFODO-RVXRHLIJSA-N 1 2 448.607 5.422 50 0 IKAALO COc1ccccc1CNc1nc(C)c(-c2ccn(CCCc3cccc(C)[nH+]3)n2)s1 ZINC000011783778 556352098 /nfs/dbraw/zinc/35/20/98/556352098.db2.gz BPOHAZFXFIWZMH-UHFFFAOYSA-N 1 2 433.581 5.272 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000014014193 556355161 /nfs/dbraw/zinc/35/51/61/556355161.db2.gz IVZLMKDJORIDPN-OAQYLSRUSA-N 1 2 439.562 5.025 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000014014193 556355163 /nfs/dbraw/zinc/35/51/63/556355163.db2.gz IVZLMKDJORIDPN-OAQYLSRUSA-N 1 2 439.562 5.025 50 0 IKAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccc(F)c(F)c1 ZINC000059926449 556358502 /nfs/dbraw/zinc/35/85/02/556358502.db2.gz MIXVIDNUADHURX-QGZVFWFLSA-N 1 2 428.552 5.444 50 0 IKAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccc(F)c(F)c1 ZINC000059926443 556358554 /nfs/dbraw/zinc/35/85/54/556358554.db2.gz MIXVIDNUADHURX-KRWDZBQOSA-N 1 2 428.552 5.444 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[N@H+](C)Cc1ccccc1N1CCCC1 ZINC000014071095 556361101 /nfs/dbraw/zinc/36/11/01/556361101.db2.gz INQDTUWPTMBWGF-HHHXNRCGSA-N 1 2 443.591 5.416 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[N@@H+](C)Cc1ccccc1N1CCCC1 ZINC000014071095 556361105 /nfs/dbraw/zinc/36/11/05/556361105.db2.gz INQDTUWPTMBWGF-HHHXNRCGSA-N 1 2 443.591 5.416 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(C)c1C ZINC000011819534 556361346 /nfs/dbraw/zinc/36/13/46/556361346.db2.gz PDQRXXITASTVHI-QFIPXVFZSA-N 1 2 434.515 5.628 50 0 IKAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(C)c1C ZINC000011819534 556361350 /nfs/dbraw/zinc/36/13/50/556361350.db2.gz PDQRXXITASTVHI-QFIPXVFZSA-N 1 2 434.515 5.628 50 0 IKAALO Cc1cc(-c2nn(-c3ccccc3F)cc2C[N@@H+](Cc2nccn2C)C(C)C)c(C)s1 ZINC000011820244 556361989 /nfs/dbraw/zinc/36/19/89/556361989.db2.gz YXCNWTQBGWTJOJ-UHFFFAOYSA-N 1 2 437.588 5.501 50 0 IKAALO Cc1cc(-c2nn(-c3ccccc3F)cc2C[N@H+](Cc2nccn2C)C(C)C)c(C)s1 ZINC000011820244 556361991 /nfs/dbraw/zinc/36/19/91/556361991.db2.gz YXCNWTQBGWTJOJ-UHFFFAOYSA-N 1 2 437.588 5.501 50 0 IKAALO COc1cc(Cl)c(C)cc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000014140401 556376544 /nfs/dbraw/zinc/37/65/44/556376544.db2.gz MOPOZHHWIXOOJH-UHFFFAOYSA-N 1 2 429.973 5.085 50 0 IKAALO COc1ccccc1N(C(C)=O)c1nc(C[NH2+][C@H](c2cccs2)c2ccccc2)cs1 ZINC000014185105 556385248 /nfs/dbraw/zinc/38/52/48/556385248.db2.gz BUINSASKQXTFPO-QHCPKHFHSA-N 1 2 449.601 5.777 50 0 IKAALO CC[C@@H](c1nnc(SCc2cc(-c3cccs3)on2)n1Cc1ccccc1)[NH+](C)C ZINC000014244648 556404394 /nfs/dbraw/zinc/40/43/94/556404394.db2.gz YIYIRGNJHMVWRG-SFHVURJKSA-N 1 2 439.610 5.348 50 0 IKAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c(OC)cc1Cl ZINC000012941902 556416709 /nfs/dbraw/zinc/41/67/09/556416709.db2.gz UZHDXEBMHZMJMN-HSZRJFAPSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c(OC)cc1Cl ZINC000012941902 556416710 /nfs/dbraw/zinc/41/67/10/556416710.db2.gz UZHDXEBMHZMJMN-HSZRJFAPSA-N 1 2 442.968 5.005 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccccc1SC)CC2 ZINC000012978566 556423164 /nfs/dbraw/zinc/42/31/64/556423164.db2.gz UUQFUUWEZHASNJ-AREMUKBSSA-N 1 2 448.588 5.012 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccccc1SC)CC2 ZINC000012978566 556423166 /nfs/dbraw/zinc/42/31/66/556423166.db2.gz UUQFUUWEZHASNJ-AREMUKBSSA-N 1 2 448.588 5.012 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1Cl ZINC000013000637 556432848 /nfs/dbraw/zinc/43/28/48/556432848.db2.gz GGKHCWLPGCIFJX-NRFANRHFSA-N 1 2 448.997 5.066 50 0 IKAALO COc1cc(OC)c(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)cc1Cl ZINC000013000637 556432851 /nfs/dbraw/zinc/43/28/51/556432851.db2.gz GGKHCWLPGCIFJX-NRFANRHFSA-N 1 2 448.997 5.066 50 0 IKAALO CC[N@H+](CC(=O)Nc1cc(Cl)ccc1Cl)Cc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000013037724 556443201 /nfs/dbraw/zinc/44/32/01/556443201.db2.gz CCZMEMHRFDRECC-UHFFFAOYSA-N 1 2 445.346 5.049 50 0 IKAALO CC[N@@H+](CC(=O)Nc1cc(Cl)ccc1Cl)Cc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000013037724 556443204 /nfs/dbraw/zinc/44/32/04/556443204.db2.gz CCZMEMHRFDRECC-UHFFFAOYSA-N 1 2 445.346 5.049 50 0 IKAALO C[C@H]([NH2+]Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)c1ccccc1Cl ZINC000013040158 556445928 /nfs/dbraw/zinc/44/59/28/556445928.db2.gz YVCKDQZECZXWPR-LBPRGKRZSA-N 1 2 430.360 5.809 50 0 IKAALO Cc1cc2oc(C(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCCC3)cc(=O)c2cc1C ZINC000028288993 556448754 /nfs/dbraw/zinc/44/87/54/556448754.db2.gz PPPOHVNUOPIHMY-OAQYLSRUSA-N 1 2 438.955 5.020 50 0 IKAALO Cc1cccn2cc(COc3ccc(C(=O)Nc4nc(-c5ccccc5)cs4)cc3)[nH+]c12 ZINC000014847067 556449883 /nfs/dbraw/zinc/44/98/83/556449883.db2.gz KQJHXSSUZBOYAH-UHFFFAOYSA-N 1 2 440.528 5.598 50 0 IKAALO Cc1cc(Cl)ccc1OCc1nn(C[NH+]2CCC(C)CC2)c(=S)n1C1CCCCC1 ZINC000013071518 556453513 /nfs/dbraw/zinc/45/35/13/556453513.db2.gz DVLWWYRVKGWFFN-UHFFFAOYSA-N 1 2 449.064 6.150 50 0 IKAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000013095667 556456600 /nfs/dbraw/zinc/45/66/00/556456600.db2.gz IGTSCZCPQNBVPF-HSZRJFAPSA-N 1 2 443.374 6.204 50 0 IKAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000013095667 556456602 /nfs/dbraw/zinc/45/66/02/556456602.db2.gz IGTSCZCPQNBVPF-HSZRJFAPSA-N 1 2 443.374 6.204 50 0 IKAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000013095666 556456695 /nfs/dbraw/zinc/45/66/95/556456695.db2.gz IGTSCZCPQNBVPF-QHCPKHFHSA-N 1 2 443.374 6.204 50 0 IKAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000013095666 556456698 /nfs/dbraw/zinc/45/66/98/556456698.db2.gz IGTSCZCPQNBVPF-QHCPKHFHSA-N 1 2 443.374 6.204 50 0 IKAALO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccco2)Cc2ccc(Cl)cc2Cl)cc1 ZINC000028580887 556456696 /nfs/dbraw/zinc/45/66/96/556456696.db2.gz QKGSUDDSUDWAHB-SFHVURJKSA-N 1 2 436.335 5.037 50 0 IKAALO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2ccco2)Cc2ccc(Cl)cc2Cl)cc1 ZINC000028580887 556456699 /nfs/dbraw/zinc/45/66/99/556456699.db2.gz QKGSUDDSUDWAHB-SFHVURJKSA-N 1 2 436.335 5.037 50 0 IKAALO O[C@@H](COc1ccc(Cl)cc1)C[N@H+](Cc1ccco1)Cc1ccc(Cl)cc1Cl ZINC000028580912 556456735 /nfs/dbraw/zinc/45/67/35/556456735.db2.gz PTLJJJWABHHJIE-GOSISDBHSA-N 1 2 440.754 5.682 50 0 IKAALO O[C@@H](COc1ccc(Cl)cc1)C[N@@H+](Cc1ccco1)Cc1ccc(Cl)cc1Cl ZINC000028580912 556456737 /nfs/dbraw/zinc/45/67/37/556456737.db2.gz PTLJJJWABHHJIE-GOSISDBHSA-N 1 2 440.754 5.682 50 0 IKAALO C[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1nc(-c2cccs2)no1 ZINC000028728364 556459840 /nfs/dbraw/zinc/45/98/40/556459840.db2.gz PLURNAPZCPVSTJ-UHFFFAOYSA-N 1 2 427.533 5.283 50 0 IKAALO C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1nc(-c2cccs2)no1 ZINC000028728364 556459843 /nfs/dbraw/zinc/45/98/43/556459843.db2.gz PLURNAPZCPVSTJ-UHFFFAOYSA-N 1 2 427.533 5.283 50 0 IKAALO Cn1cc([C@@H](c2cccc(F)c2)[N@H+](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1 ZINC000072282605 556472679 /nfs/dbraw/zinc/47/26/79/556472679.db2.gz MMDXOYKXQOMCDQ-AREMUKBSSA-N 1 2 444.510 5.011 50 0 IKAALO Cn1cc([C@@H](c2cccc(F)c2)[N@@H+](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1 ZINC000072282605 556472682 /nfs/dbraw/zinc/47/26/82/556472682.db2.gz MMDXOYKXQOMCDQ-AREMUKBSSA-N 1 2 444.510 5.011 50 0 IKAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(N2CCCCCC2)cc1 ZINC000013120766 556473015 /nfs/dbraw/zinc/47/30/15/556473015.db2.gz REVBRUFGJLLGBA-JOCHJYFZSA-N 1 2 434.609 5.452 50 0 IKAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(N2CCCCCC2)cc1 ZINC000013120766 556473018 /nfs/dbraw/zinc/47/30/18/556473018.db2.gz REVBRUFGJLLGBA-JOCHJYFZSA-N 1 2 434.609 5.452 50 0 IKAALO O=C(CCCOc1ccc(Cl)cc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013126735 556475371 /nfs/dbraw/zinc/47/53/71/556475371.db2.gz UQHWLXBZGSUNKG-XBXARRHUSA-N 1 2 433.379 5.010 50 0 IKAALO O[C@@H](c1cccs1)C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000015075157 556498747 /nfs/dbraw/zinc/49/87/47/556498747.db2.gz AFGTVLYILURSCZ-RUZDIDTESA-N 1 2 445.588 5.257 50 0 IKAALO O=C(CCSCc1cn2ccccc2[nH+]1)N1CCCC[C@@H]1c1nc2ccccc2s1 ZINC000030945589 556517322 /nfs/dbraw/zinc/51/73/22/556517322.db2.gz PJJYUQZKOVBWHV-LJQANCHMSA-N 1 2 436.606 5.321 50 0 IKAALO CC[N@@H+](Cc1nc(=O)c2c([nH]1)sc(C)c2-c1ccc(C)cc1)C[C@@H](O)c1ccc(C)cc1 ZINC000072305239 556553201 /nfs/dbraw/zinc/55/32/01/556553201.db2.gz ZMMYPVCFIDQKQL-OAQYLSRUSA-N 1 2 447.604 5.132 50 0 IKAALO CC[N@@H+](Cc1nc(=O)c2c([nH]1)sc(C)c2-c1ccc(C)cc1)C[C@H](O)c1ccc(C)cc1 ZINC000072305238 556553392 /nfs/dbraw/zinc/55/33/92/556553392.db2.gz ZMMYPVCFIDQKQL-NRFANRHFSA-N 1 2 447.604 5.132 50 0 IKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)cc3)cc1)=[NH+]CC2 ZINC000033669828 556566748 /nfs/dbraw/zinc/56/67/48/556566748.db2.gz XCTPSFOBIGOGGG-UHFFFAOYSA-N 1 2 433.483 5.075 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000032960846 556571016 /nfs/dbraw/zinc/57/10/16/556571016.db2.gz UTYIGAYPLSOVHX-UHFFFAOYSA-N 1 2 434.337 5.373 50 0 IKAALO CCCn1c(CCc2ccc(NC(=O)c3ccc(OCC)cc3)cc2)[nH+]c2ccccc21 ZINC000032961015 556571846 /nfs/dbraw/zinc/57/18/46/556571846.db2.gz NPAGMMMPWWAIHO-UHFFFAOYSA-N 1 2 427.548 5.883 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(C2SCCCS2)cc1)c1ccc(Cl)cc1 ZINC000016262750 556595113 /nfs/dbraw/zinc/59/51/13/556595113.db2.gz VKPLTQFOOHUVPY-IBGZPJMESA-N 1 2 444.025 5.462 50 0 IKAALO CCCOc1c(Cl)cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OC ZINC000016262420 556595158 /nfs/dbraw/zinc/59/51/58/556595158.db2.gz BELHGBQGHXYRDD-IBGZPJMESA-N 1 2 448.350 5.044 50 0 IKAALO Cc1ccc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@H]2c2cccc(F)c2)c(C)c1 ZINC000016284923 556597463 /nfs/dbraw/zinc/59/74/63/556597463.db2.gz XFJKJXUDJIDMTJ-DEOSSOPVSA-N 1 2 426.495 5.829 50 0 IKAALO CSc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)cc1 ZINC000038547012 556614020 /nfs/dbraw/zinc/61/40/20/556614020.db2.gz CQMDDPOWGLBMCB-OAQYLSRUSA-N 1 2 435.574 6.220 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccccc1F)CCCC2)c1ccco1 ZINC000038547382 556614039 /nfs/dbraw/zinc/61/40/39/556614039.db2.gz ZRVMTOCALMPVHW-QHCPKHFHSA-N 1 2 447.535 6.208 50 0 IKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(C(C)C)cc2)c(NC(=O)c2ccco2)s1 ZINC000038550556 556614338 /nfs/dbraw/zinc/61/43/38/556614338.db2.gz FDHDSGHWXDNPCF-QHCPKHFHSA-N 1 2 431.561 6.622 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4F)cc3)nc(C)[nH+]2)cc1 ZINC000033014171 556664534 /nfs/dbraw/zinc/66/45/34/556664534.db2.gz XUNVBWKCFVEYJD-UHFFFAOYSA-N 1 2 427.483 5.972 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4F)cc3)[nH+]c(C)n2)cc1 ZINC000033014171 556664536 /nfs/dbraw/zinc/66/45/36/556664536.db2.gz XUNVBWKCFVEYJD-UHFFFAOYSA-N 1 2 427.483 5.972 50 0 IKAALO Cc1ccc(-c2nnc(Nc3ccc4c(c3)[nH+]cn4-c3ccc(C)cc3)c3ccccc32)cc1 ZINC000017161540 556670828 /nfs/dbraw/zinc/67/08/28/556670828.db2.gz WOZAWBKLXNLOKM-UHFFFAOYSA-N 1 2 441.538 6.996 50 0 IKAALO COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCC[N@H+](C/C=C/c1ccco1)C2 ZINC000011909747 556672228 /nfs/dbraw/zinc/67/22/28/556672228.db2.gz KDUCMSGFAILDGB-HWKANZROSA-N 1 2 425.912 5.525 50 0 IKAALO COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCC[N@@H+](C/C=C/c1ccco1)C2 ZINC000011909747 556672230 /nfs/dbraw/zinc/67/22/30/556672230.db2.gz KDUCMSGFAILDGB-HWKANZROSA-N 1 2 425.912 5.525 50 0 IKAALO CCCn1c(CCc2ccccc2NC(=O)c2ccc(OC)c(OC)c2)[nH+]c2ccccc21 ZINC000033019743 556684586 /nfs/dbraw/zinc/68/45/86/556684586.db2.gz JOAQZEVOOUNWFV-UHFFFAOYSA-N 1 2 443.547 5.501 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccccc2CCc2[nH]c3ccccc3[nH+]2)cc1OCC ZINC000033019880 556684896 /nfs/dbraw/zinc/68/48/96/556684896.db2.gz QCRBQFVOROBZAM-UHFFFAOYSA-N 1 2 429.520 5.398 50 0 IKAALO Cn1c2ccc(NC(=O)c3cccc(Br)c3)cc2[nH+]c1CCc1ccccc1 ZINC000033020564 556685330 /nfs/dbraw/zinc/68/53/30/556685330.db2.gz GFRCIRHKALWOMX-UHFFFAOYSA-N 1 2 434.337 5.373 50 0 IKAALO C[C@H](c1nnc(SCc2coc(-c3ccccc3)n2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000024297319 556700679 /nfs/dbraw/zinc/70/06/79/556700679.db2.gz YIFDNPHTOCPVSO-OAHLLOKOSA-N 1 2 439.972 5.491 50 0 IKAALO CC(C)(C)C1=C[C@](O)(C(F)(F)F)N(c2nc(-c3cccs3)cc(C(F)(F)F)n2)[NH2+]1 ZINC000013642977 556706197 /nfs/dbraw/zinc/70/61/97/556706197.db2.gz WXOVCCHDFUAXDZ-HNNXBMFYSA-N 1 2 438.397 5.087 50 0 IKAALO Cc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(Cl)cc43)CC2)c1 ZINC000072328390 556725481 /nfs/dbraw/zinc/72/54/81/556725481.db2.gz NRCHPKVGOJDWOX-UHFFFAOYSA-N 1 2 448.998 5.149 50 0 IKAALO CCOc1ccc(-c2nc(C[N@H+](Cc3scnc3C)Cc3ccccc3)c(C)o2)cc1 ZINC000055119667 556735271 /nfs/dbraw/zinc/73/52/71/556735271.db2.gz FBGWQFZSOIIHKI-UHFFFAOYSA-N 1 2 433.577 6.016 50 0 IKAALO CCOc1ccc(-c2nc(C[N@@H+](Cc3scnc3C)Cc3ccccc3)c(C)o2)cc1 ZINC000055119667 556735273 /nfs/dbraw/zinc/73/52/73/556735273.db2.gz FBGWQFZSOIIHKI-UHFFFAOYSA-N 1 2 433.577 6.016 50 0 IKAALO CCn1c2ccccc2c2cc(C3N(Cc4ccccc4)CC[N@@H+]3Cc3ccccc3)ccc21 ZINC000019320289 556736290 /nfs/dbraw/zinc/73/62/90/556736290.db2.gz GZOMGVPCDWDCNJ-UHFFFAOYSA-N 1 2 445.610 6.831 50 0 IKAALO CCn1c2ccccc2c2cc(C3N(Cc4ccccc4)CC[N@H+]3Cc3ccccc3)ccc21 ZINC000019320289 556736293 /nfs/dbraw/zinc/73/62/93/556736293.db2.gz GZOMGVPCDWDCNJ-UHFFFAOYSA-N 1 2 445.610 6.831 50 0 IKAALO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2ccc(OC)cc2)cc1 ZINC000019325914 556736519 /nfs/dbraw/zinc/73/65/19/556736519.db2.gz ZGEGNGSWVUOKNV-UHFFFAOYSA-N 1 2 432.564 5.119 50 0 IKAALO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2ccc(OC)cc2)cc1 ZINC000019325914 556736521 /nfs/dbraw/zinc/73/65/21/556736521.db2.gz ZGEGNGSWVUOKNV-UHFFFAOYSA-N 1 2 432.564 5.119 50 0 IKAALO c1ccc(COc2cccc(C3N(Cc4ccccc4)CC[N@@H+]3Cc3ccccc3)c2)cc1 ZINC000019329533 556736593 /nfs/dbraw/zinc/73/65/93/556736593.db2.gz LZTISNFRXHXPBF-UHFFFAOYSA-N 1 2 434.583 6.282 50 0 IKAALO c1ccc(COc2cccc(C3N(Cc4ccccc4)CC[N@H+]3Cc3ccccc3)c2)cc1 ZINC000019329533 556736596 /nfs/dbraw/zinc/73/65/96/556736596.db2.gz LZTISNFRXHXPBF-UHFFFAOYSA-N 1 2 434.583 6.282 50 0 IKAALO Cc1cccc(C)c1-n1nnnc1[C@@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000055442321 556741073 /nfs/dbraw/zinc/74/10/73/556741073.db2.gz DMEMYLLRKCXLBX-RUZDIDTESA-N 1 2 425.580 5.679 50 0 IKAALO CC(C)(C)c1ccc(CN2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000019364226 556745608 /nfs/dbraw/zinc/74/56/08/556745608.db2.gz MOYGZHXDRJNJEP-MHZLTWQESA-N 1 2 433.039 6.545 50 0 world IKAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2cccs2)[nH]c2scc(-c3ccc(Cl)cc3)c21 ZINC000058160620 556764591 /nfs/dbraw/zinc/76/45/91/556764591.db2.gz IQULCRXJCQEOFC-INIZCTEOSA-N 1 2 427.982 5.704 50 0 IKAALO O=c1nc(C[N@H+]2CCC[C@H]2c2cccs2)[nH]c2scc(-c3ccc(Cl)cc3)c21 ZINC000058160620 556764592 /nfs/dbraw/zinc/76/45/92/556764592.db2.gz IQULCRXJCQEOFC-INIZCTEOSA-N 1 2 427.982 5.704 50 0 IKAALO Cc1cc(C)c(C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1C ZINC000003376044 556816339 /nfs/dbraw/zinc/81/63/39/556816339.db2.gz CONGWHGUGRCFQN-QGZVFWFLSA-N 1 2 443.016 5.444 50 0 IKAALO O=C(Nc1cc(Cl)cc(Cl)c1)OC1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000063598830 556821484 /nfs/dbraw/zinc/82/14/84/556821484.db2.gz BTZSWQYXKNZJLE-UHFFFAOYSA-N 1 2 427.331 6.016 50 0 IKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)c1OC ZINC000064790086 556826620 /nfs/dbraw/zinc/82/66/20/556826620.db2.gz GKFQXTKAJYBXNU-NRFANRHFSA-N 1 2 449.532 5.516 50 0 IKAALO COc1ccc(OC)c([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)c1 ZINC000064790089 556826680 /nfs/dbraw/zinc/82/66/80/556826680.db2.gz YCCSTSPOQXGOPD-QFIPXVFZSA-N 1 2 449.532 5.516 50 0 IKAALO O=C(NC1CCCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002334 556830605 /nfs/dbraw/zinc/83/06/05/556830605.db2.gz ANYOPRUKRFFFFZ-UHFFFAOYSA-N 1 2 446.570 5.153 50 0 IKAALO Cc1cccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)c1 ZINC000019646364 556840503 /nfs/dbraw/zinc/84/05/03/556840503.db2.gz PJGHPKQCOHYRAD-XYOKQWHBSA-N 1 2 447.582 5.681 50 0 IKAALO CCc1cccc(NC(=O)CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c1 ZINC000011214754 556843067 /nfs/dbraw/zinc/84/30/67/556843067.db2.gz FFZANPUHTLBKJV-LJQANCHMSA-N 1 2 449.624 5.107 50 0 IKAALO O=C(CCCc1c[nH]c2ccccc12)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000008825350 556849295 /nfs/dbraw/zinc/84/92/95/556849295.db2.gz WQPVZDDCOPHBLF-UHFFFAOYSA-N 1 2 430.577 5.144 50 0 IKAALO O=C(CCCc1c[nH]c2ccccc12)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000008825350 556849298 /nfs/dbraw/zinc/84/92/98/556849298.db2.gz WQPVZDDCOPHBLF-UHFFFAOYSA-N 1 2 430.577 5.144 50 0 IKAALO CCCCn1c(SCc2csc(-c3cccc(OC)c3)n2)nnc1[C@@H](CC)[NH+](C)C ZINC000008941618 556853025 /nfs/dbraw/zinc/85/30/25/556853025.db2.gz YJNCJRKSTOJOBB-LJQANCHMSA-N 1 2 445.658 5.515 50 0 IKAALO Cc1cc(C)cc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1 ZINC000033106564 556859034 /nfs/dbraw/zinc/85/90/34/556859034.db2.gz PEFPBRSHVANKJH-UHFFFAOYSA-N 1 2 439.563 5.056 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cc(F)ccc2C)c1 ZINC000033116546 556862340 /nfs/dbraw/zinc/86/23/40/556862340.db2.gz KGNGCSLKXASXAN-UHFFFAOYSA-N 1 2 437.540 5.090 50 0 IKAALO CCCn1c(CCc2cccc(NC(=O)Nc3ccccc3OCC)c2)[nH+]c2ccccc21 ZINC000033126399 556867000 /nfs/dbraw/zinc/86/70/00/556867000.db2.gz CRIRQXWMMBMFJQ-UHFFFAOYSA-N 1 2 442.563 6.274 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000019732543 556876728 /nfs/dbraw/zinc/87/67/28/556876728.db2.gz RPBGYMCXNLUKRG-XMMPIXPASA-N 1 2 428.359 6.158 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000019732543 556876729 /nfs/dbraw/zinc/87/67/29/556876729.db2.gz RPBGYMCXNLUKRG-XMMPIXPASA-N 1 2 428.359 6.158 50 0 IKAALO c1ccc(-c2cc(-c3nn4c(C[NH+]5CCCCCC5)nnc4s3)c3ccccc3n2)cc1 ZINC000071260620 556879801 /nfs/dbraw/zinc/87/98/01/556879801.db2.gz NGKDUUKDTZXPCW-UHFFFAOYSA-N 1 2 440.576 5.444 50 0 IKAALO O=C(c1cc(-c2ccccc2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019759993 556903907 /nfs/dbraw/zinc/90/39/07/556903907.db2.gz SRUVZJHIRTXTPI-FMIVXFBMSA-N 1 2 433.555 5.373 50 0 IKAALO S=C(SCSc1nc2ccccc2s1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019831908 556927156 /nfs/dbraw/zinc/92/71/56/556927156.db2.gz OPAJAHVXWLMTAR-UHFFFAOYSA-N 1 2 431.677 5.182 50 0 IKAALO O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019832309 556927342 /nfs/dbraw/zinc/92/73/42/556927342.db2.gz VHQXEEFTKPQEFF-ITMPFJHPSA-N 1 2 428.601 5.378 50 0 IKAALO CCCCN1c2ccccc2[N@@H+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=N ZINC000019900972 556941954 /nfs/dbraw/zinc/94/19/54/556941954.db2.gz WWLIKMQMTCGMJV-UHFFFAOYSA-N 1 2 435.612 5.906 50 0 IKAALO CCCCN1c2ccccc2[N@H+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=N ZINC000019900972 556941958 /nfs/dbraw/zinc/94/19/58/556941958.db2.gz WWLIKMQMTCGMJV-UHFFFAOYSA-N 1 2 435.612 5.906 50 0 IKAALO COc1ccccc1OCCn1c2ccccc2n(Cc2ccc(C(C)(C)C)cc2)c1=[NH2+] ZINC000019900352 556942095 /nfs/dbraw/zinc/94/20/95/556942095.db2.gz JEVKRKKQUSRRRN-UHFFFAOYSA-N 1 2 429.564 5.356 50 0 IKAALO Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019953736 556954394 /nfs/dbraw/zinc/95/43/94/556954394.db2.gz FBTMLLNWEFZLSO-UHFFFAOYSA-N 1 2 432.589 5.372 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)[nH+]1 ZINC000072437200 556972725 /nfs/dbraw/zinc/97/27/25/556972725.db2.gz DCCXBDUTKBMEHF-UHFFFAOYSA-N 1 2 436.947 5.816 50 0 IKAALO CCN(CC)c1ccc(C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1 ZINC000020113971 556987100 /nfs/dbraw/zinc/98/71/00/556987100.db2.gz HAUFXZIHBFJFMS-UHFFFAOYSA-N 1 2 430.596 5.878 50 0 IKAALO FC(F)(F)c1cccc(NC(=S)Nc2ccc[nH+]c2N2CCC(C(F)(F)F)CC2)c1 ZINC000020230227 557001761 /nfs/dbraw/zinc/00/17/61/557001761.db2.gz HLGOCVRBFUTRCJ-UHFFFAOYSA-N 1 2 448.436 5.688 50 0 IKAALO COc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)nn2)cc1C[NH+]1CCOCC1 ZINC000020414211 557014465 /nfs/dbraw/zinc/01/44/65/557014465.db2.gz OKEIHGGDKIPOAU-UHFFFAOYSA-N 1 2 437.543 5.318 50 0 IKAALO FC(F)(F)Oc1ccc([C@H]2c3ccsc3CC[N@H+]2Cc2nc3ccccc3s2)cc1 ZINC000020432024 557016512 /nfs/dbraw/zinc/01/65/12/557016512.db2.gz CRHQIMCBVKBMLC-NRFANRHFSA-N 1 2 446.519 6.404 50 0 IKAALO FC(F)(F)Oc1ccc([C@H]2c3ccsc3CC[N@@H+]2Cc2nc3ccccc3s2)cc1 ZINC000020432024 557016515 /nfs/dbraw/zinc/01/65/15/557016515.db2.gz CRHQIMCBVKBMLC-NRFANRHFSA-N 1 2 446.519 6.404 50 0 IKAALO Fc1ccc(NC(=S)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000020438019 557016866 /nfs/dbraw/zinc/01/68/66/557016866.db2.gz QQBDMUPATHSDRI-QHCPKHFHSA-N 1 2 439.987 5.583 50 0 IKAALO CC(C)CCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@H+](C)C3 ZINC000020440098 557016981 /nfs/dbraw/zinc/01/69/81/557016981.db2.gz FGSQENOSEDQNLO-UHFFFAOYSA-N 1 2 434.030 5.227 50 0 IKAALO CC(C)CCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@H+](C)C3 ZINC000020440098 557016984 /nfs/dbraw/zinc/01/69/84/557016984.db2.gz FGSQENOSEDQNLO-UHFFFAOYSA-N 1 2 434.030 5.227 50 0 IKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(C)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023156867 557032010 /nfs/dbraw/zinc/03/20/10/557032010.db2.gz RRVLWINJGQOKEA-QFIPXVFZSA-N 1 2 432.593 5.157 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000033275355 557054040 /nfs/dbraw/zinc/05/40/40/557054040.db2.gz LYOAZMZQDGILMA-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO Cc1cccc(-c2cc(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)c3ccccc3n2)c1 ZINC000033288696 557065810 /nfs/dbraw/zinc/06/58/10/557065810.db2.gz PJGHPKQCOHYRAD-WQLSENKSSA-N 1 2 447.582 5.681 50 0 IKAALO Cc1ccc(-c2csc3ncnc(N[C@H](c4[nH+]ccn4C)c4ccc(F)cc4)c23)cc1 ZINC000017590374 557099093 /nfs/dbraw/zinc/09/90/93/557099093.db2.gz FVAOIOCDJIRXLK-NRFANRHFSA-N 1 2 429.524 5.741 50 0 IKAALO Cc1ccc(-c2csc3ncnc(N[C@@H](c4[nH+]ccn4C)c4ccc(F)cc4)c23)cc1 ZINC000017590375 557099163 /nfs/dbraw/zinc/09/91/63/557099163.db2.gz FVAOIOCDJIRXLK-OAQYLSRUSA-N 1 2 429.524 5.741 50 0 IKAALO COc1cccc([C@@H](Nc2nc(-c3cccs3)nc3ccccc32)c2[nH+]ccn2C)c1 ZINC000017591108 557099378 /nfs/dbraw/zinc/09/93/78/557099378.db2.gz CUQXYKVTDKCCRR-OAQYLSRUSA-N 1 2 427.533 5.302 50 0 IKAALO C[C@H](c1nnc(-c2cccc(Cl)c2)o1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023701669 557107899 /nfs/dbraw/zinc/10/78/99/557107899.db2.gz GUNOVFLKJVZLSK-CQSZACIVSA-N 1 2 436.865 5.292 50 0 IKAALO Cc1cccc(-c2nc(C[NH+]3CCC(C(=O)Nc4cc(Cl)ccc4Cl)CC3)no2)c1 ZINC000033327676 557110322 /nfs/dbraw/zinc/11/03/22/557110322.db2.gz RNGSJHQDXNMEGO-UHFFFAOYSA-N 1 2 445.350 5.203 50 0 IKAALO CC(C)OP(=O)(OC(C)C)[C@@H]([NH2+]Cc1ccccc1)c1ccc(Br)cc1 ZINC000023224590 557115928 /nfs/dbraw/zinc/11/59/28/557115928.db2.gz ROFPXQYPDKOLLL-HXUWFJFHSA-N 1 2 440.318 6.281 50 0 IKAALO Cc1ccc(Nc2c(-c3c(F)cccc3Cl)[nH+]c3ccc(Br)cn32)cc1 ZINC000004793993 557126101 /nfs/dbraw/zinc/12/61/01/557126101.db2.gz MYBINHQNECISOO-UHFFFAOYSA-N 1 2 430.708 6.608 50 0 IKAALO Cc1ccccc1Nc1c(-c2c(F)cccc2Cl)[nH+]c2ccc(Br)cn21 ZINC000004793947 557126115 /nfs/dbraw/zinc/12/61/15/557126115.db2.gz HSTJQHYFELKKCE-UHFFFAOYSA-N 1 2 430.708 6.608 50 0 IKAALO COc1ccc(C(C)=O)cc1CSc1nc(C[NH+]2CCCC2)nc2sc(C)c(C)c21 ZINC000024065990 557134512 /nfs/dbraw/zinc/13/45/12/557134512.db2.gz CWDBNXMZJJVBTI-UHFFFAOYSA-N 1 2 441.622 5.407 50 0 IKAALO C[C@H](c1nnc(SCc2cccc(F)c2F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011416122 557143203 /nfs/dbraw/zinc/14/32/03/557143203.db2.gz HUQWWRKMBACIJN-OAHLLOKOSA-N 1 2 432.515 5.524 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc(OC)cc1OC ZINC000011455105 557150148 /nfs/dbraw/zinc/15/01/48/557150148.db2.gz XSBFOWUFNZKBFC-NRFANRHFSA-N 1 2 430.976 5.258 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@H+]1CCC[C@H]1c1ccc(OC)cc1OC ZINC000011455105 557150152 /nfs/dbraw/zinc/15/01/52/557150152.db2.gz XSBFOWUFNZKBFC-NRFANRHFSA-N 1 2 430.976 5.258 50 0 IKAALO Cc1ccc(OCCN(C)C(=O)c2ccccc2-c2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000024752024 557162620 /nfs/dbraw/zinc/16/26/20/557162620.db2.gz BMBLDZMUAJGJOH-UHFFFAOYSA-N 1 2 425.532 5.058 50 0 IKAALO FC(F)(F)c1cccc(Nc2nc(NCCC3=CCCCC3)[nH+]c(N3CCCC3)n2)c1 ZINC000000756815 557170452 /nfs/dbraw/zinc/17/04/52/557170452.db2.gz SDYAQOBFLVASML-UHFFFAOYSA-N 1 2 432.494 5.537 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)cs2)c(OC)c1 ZINC000024843668 557173858 /nfs/dbraw/zinc/17/38/58/557173858.db2.gz VVDLWLLHQRTNGN-SFHVURJKSA-N 1 2 430.595 5.070 50 0 IKAALO COc1ccc(-c2nc(C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)cs2)c(OC)c1 ZINC000024843668 557173860 /nfs/dbraw/zinc/17/38/60/557173860.db2.gz VVDLWLLHQRTNGN-SFHVURJKSA-N 1 2 430.595 5.070 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@H](C)[N@H+]1CC=C(c3ccc(O)cc3)CC1)oc1ccccc12 ZINC000025062179 557193185 /nfs/dbraw/zinc/19/31/85/557193185.db2.gz RWLSIZBWMSKTIJ-KRWDZBQOSA-N 1 2 442.515 5.417 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@H](C)[N@@H+]1CC=C(c3ccc(O)cc3)CC1)oc1ccccc12 ZINC000025062179 557193188 /nfs/dbraw/zinc/19/31/88/557193188.db2.gz RWLSIZBWMSKTIJ-KRWDZBQOSA-N 1 2 442.515 5.417 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](C[C@@H](O)COc2cc(C)ccc2C(C)C)[C@@H]3CCC1 ZINC000169617842 557208150 /nfs/dbraw/zinc/20/81/50/557208150.db2.gz BYRLEBUQASPPDN-QFQXNSOFSA-N 1 2 432.608 5.514 50 0 IKAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](C[C@@H](O)COc2cc(C)ccc2C(C)C)[C@@H]3CCC1 ZINC000169617842 557208153 /nfs/dbraw/zinc/20/81/53/557208153.db2.gz BYRLEBUQASPPDN-QFQXNSOFSA-N 1 2 432.608 5.514 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000025434594 557209637 /nfs/dbraw/zinc/20/96/37/557209637.db2.gz AQTIVACOLZPZJS-UHFFFAOYSA-N 1 2 441.457 5.190 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000025434594 557209640 /nfs/dbraw/zinc/20/96/40/557209640.db2.gz AQTIVACOLZPZJS-UHFFFAOYSA-N 1 2 441.457 5.190 50 0 IKAALO Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000025783927 557226396 /nfs/dbraw/zinc/22/63/96/557226396.db2.gz MTHWFNCRTHBAJG-GOTSBHOMSA-N 1 2 448.860 5.422 50 0 IKAALO O=C(NCCCc1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023318548 557231293 /nfs/dbraw/zinc/23/12/93/557231293.db2.gz QWOAKHXAFXVLAM-AREMUKBSSA-N 1 2 448.010 5.389 50 0 IKAALO Cn1c(-c2ccc(Br)cc2)cn2cc(-c3cccc(Br)c3)[nH+]c21 ZINC000027117644 557257249 /nfs/dbraw/zinc/25/72/49/557257249.db2.gz DXCKIMWKNLYFMQ-UHFFFAOYSA-N 1 2 431.131 5.532 50 0 IKAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)Oc1ccc3ccccc3c1[C@@H]2c1ccccc1 ZINC000101122420 557261039 /nfs/dbraw/zinc/26/10/39/557261039.db2.gz BJELJSWSHVKLFU-QHCPKHFHSA-N 1 2 433.515 5.088 50 0 IKAALO Cc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1 ZINC000101350383 557280203 /nfs/dbraw/zinc/28/02/03/557280203.db2.gz DHQBDNZSHZEZSL-XMMPIXPASA-N 1 2 447.542 5.397 50 0 IKAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023323156 557284691 /nfs/dbraw/zinc/28/46/91/557284691.db2.gz YSUBPGDJDZCFON-CJFMBICVSA-N 1 2 434.967 5.041 50 0 IKAALO CC[C@@H](c1nnc(SCC(=O)c2cccc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000014123337 557306091 /nfs/dbraw/zinc/30/60/91/557306091.db2.gz GJHGQKFJLYAOBR-QHCPKHFHSA-N 1 2 444.604 5.467 50 0 IKAALO CC[C@H](c1nnc(SCC(=O)c2cccc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000014123334 557306128 /nfs/dbraw/zinc/30/61/28/557306128.db2.gz GJHGQKFJLYAOBR-HSZRJFAPSA-N 1 2 444.604 5.467 50 0 IKAALO O=C(N[C@H]1C[C@H]1c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023326333 557311601 /nfs/dbraw/zinc/31/16/01/557311601.db2.gz AORVIHZMLGSJKC-KKUQBAQOSA-N 1 2 445.994 5.313 50 0 IKAALO O=C(Nc1ccc(Cl)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023327405 557313499 /nfs/dbraw/zinc/31/34/99/557313499.db2.gz LQMXIFKAPDPEAR-HSZRJFAPSA-N 1 2 440.374 5.933 50 0 IKAALO CC[C@H](C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023327730 557313901 /nfs/dbraw/zinc/31/39/01/557313901.db2.gz GEPUTQZHGZGHBR-IZZNHLLZSA-N 1 2 432.995 5.767 50 0 IKAALO CC[C@@H](C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023327719 557314016 /nfs/dbraw/zinc/31/40/16/557314016.db2.gz GEPUTQZHGZGHBR-FTJBHMTQSA-N 1 2 432.995 5.767 50 0 IKAALO COc1cccc(NC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023328027 557314971 /nfs/dbraw/zinc/31/49/71/557314971.db2.gz NIQMMKFOCPQSIN-XMMPIXPASA-N 1 2 435.955 5.288 50 0 IKAALO O=C(c1c(F)cccc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023331814 557343809 /nfs/dbraw/zinc/34/38/09/557343809.db2.gz ORJQQQUMZBELKD-HSZRJFAPSA-N 1 2 426.894 5.166 50 0 IKAALO O=C(Nc1cc(F)cc(F)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023331679 557343821 /nfs/dbraw/zinc/34/38/21/557343821.db2.gz IQQBZRCDAUWMJR-QHCPKHFHSA-N 1 2 441.909 5.557 50 0 IKAALO COc1ccc(C)cc1NC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023334610 557349369 /nfs/dbraw/zinc/34/93/69/557349369.db2.gz UHDZXGOMTLCGQY-VWLOTQADSA-N 1 2 449.982 5.596 50 0 IKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023450265 557356529 /nfs/dbraw/zinc/35/65/29/557356529.db2.gz DHFKOPKLTLZGOV-RUZDIDTESA-N 1 2 428.507 5.428 50 0 IKAALO Cc1c2ccccc2oc1C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023450262 557356638 /nfs/dbraw/zinc/35/66/38/557356638.db2.gz DHFKOPKLTLZGOV-VWLOTQADSA-N 1 2 428.507 5.428 50 0 IKAALO CCc1ccc(C(=O)N2CCCN(c3nc(-c4ccccc4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000033879295 557374759 /nfs/dbraw/zinc/37/47/59/557374759.db2.gz ZKLFURDMZQGPIY-UHFFFAOYSA-N 1 2 442.607 5.490 50 0 IKAALO C[C@@H]1C[C@H](C)C[N@H+]([C@@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2Cl)C1 ZINC000102894185 557406074 /nfs/dbraw/zinc/40/60/74/557406074.db2.gz NSDJYQKFIXYEHY-QWQRMKEZSA-N 1 2 442.972 5.477 50 0 IKAALO C[C@@H]1C[C@H](C)C[N@@H+]([C@@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2Cl)C1 ZINC000102894185 557406077 /nfs/dbraw/zinc/40/60/77/557406077.db2.gz NSDJYQKFIXYEHY-QWQRMKEZSA-N 1 2 442.972 5.477 50 0 IKAALO O=C(CCCOc1ccc(Cl)cc1Cl)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033536400 557408520 /nfs/dbraw/zinc/40/85/20/557408520.db2.gz UQHWLXBZGSUNKG-YWEYNIOJSA-N 1 2 433.379 5.010 50 0 IKAALO Cc1ccccc1-c1[nH+]c2c(OCc3ccccc3)cccn2c1NC(C)(C)CC(C)(C)C ZINC000033618480 557422233 /nfs/dbraw/zinc/42/22/33/557422233.db2.gz JSEINMWMNSKIOV-UHFFFAOYSA-N 1 2 441.619 7.515 50 0 IKAALO CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1Cc1cc2ccccc2[nH]c1=O ZINC000012072509 557526964 /nfs/dbraw/zinc/52/69/64/557526964.db2.gz VXJXYIRODCIZHL-NDEPHWFRSA-N 1 2 449.554 5.556 50 0 IKAALO CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1Cc1cc2ccccc2[nH]c1=O ZINC000012072509 557526967 /nfs/dbraw/zinc/52/69/67/557526967.db2.gz VXJXYIRODCIZHL-NDEPHWFRSA-N 1 2 449.554 5.556 50 0 IKAALO Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(CCc4[nH]c5ccccc5[nH+]4)cc3)o2)n1 ZINC000045901778 557546770 /nfs/dbraw/zinc/54/67/70/557546770.db2.gz IXTDNVBBLNEPBM-UHFFFAOYSA-N 1 2 439.519 5.055 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccccc2OC)c(NC(=O)c2ccco2)s1 ZINC000038547742 557592109 /nfs/dbraw/zinc/59/21/09/557592109.db2.gz FQSQIVUVZFXUHF-JOCHJYFZSA-N 1 2 433.533 5.761 50 0 IKAALO CC(C)(C)OC(=O)NC1(c2noc([C@H]3CCCC[N@@H+]3Cc3ccccc3)n2)CCCC1 ZINC000225630760 557754395 /nfs/dbraw/zinc/75/43/95/557754395.db2.gz LTXQVPIYGIREEN-LJQANCHMSA-N 1 2 426.561 5.091 50 0 IKAALO CC(C)(C)OC(=O)NC1(c2noc([C@H]3CCCC[N@H+]3Cc3ccccc3)n2)CCCC1 ZINC000225630760 557754396 /nfs/dbraw/zinc/75/43/96/557754396.db2.gz LTXQVPIYGIREEN-LJQANCHMSA-N 1 2 426.561 5.091 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@H](c2cccc(Br)c2)[NH2+][C@@H]1c1cccc(Br)c1 ZINC000229937296 557834180 /nfs/dbraw/zinc/83/41/80/557834180.db2.gz QLAGUGWBFPPFDV-KZBLUPIWSA-N 1 2 437.175 5.439 50 0 IKAALO CN(C)c1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 ZINC000002974760 562931472 /nfs/dbraw/zinc/93/14/72/562931472.db2.gz UBJLTAPCALGKPX-UHFFFAOYSA-N 1 2 439.950 6.551 50 0 IKAALO OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000008442143 562949405 /nfs/dbraw/zinc/94/94/05/562949405.db2.gz SHIHXAYCUFPIKZ-JOCHJYFZSA-N 1 2 443.761 6.369 50 0 IKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc12 ZINC000008590679 562951784 /nfs/dbraw/zinc/95/17/84/562951784.db2.gz NNWBLKRMXPDIHY-UHFFFAOYSA-N 1 2 438.409 5.246 50 0 IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc12 ZINC000008590693 562951801 /nfs/dbraw/zinc/95/18/01/562951801.db2.gz HWHSHYIDCHODQE-UHFFFAOYSA-N 1 2 436.342 6.775 50 0 IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3cccc(N(C)C)c3)cc12 ZINC000008590772 562951884 /nfs/dbraw/zinc/95/18/84/562951884.db2.gz CHFWREWXHAVZNS-UHFFFAOYSA-N 1 2 430.939 6.259 50 0 IKAALO Cc1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)c1C ZINC000020178473 563023868 /nfs/dbraw/zinc/02/38/68/563023868.db2.gz WJYADGBJCBQJIT-RUZDIDTESA-N 1 2 442.538 5.404 50 0 aggregator IKAALO Cc1ccc(C)c(N2CC[NH+]([C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)c1 ZINC000020178475 563023894 /nfs/dbraw/zinc/02/38/94/563023894.db2.gz BTGMIWLPDUPRJJ-VWLOTQADSA-N 1 2 442.538 5.404 50 0 IKAALO Fc1ccc([C@@H]([NH2+]CCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(Cl)c1 ZINC000020178487 563023909 /nfs/dbraw/zinc/02/39/09/563023909.db2.gz IYJVSBOKRFRMEO-OAQYLSRUSA-N 1 2 442.321 6.104 50 0 IKAALO CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000027528390 563043355 /nfs/dbraw/zinc/04/33/55/563043355.db2.gz KFBGAZDIDRRYQQ-UHFFFAOYSA-N 1 2 448.632 5.080 50 0 IKAALO C[C@H](C(=O)Nc1ccccc1-c1ccccc1)[N@H+](C)Cc1ccc(Br)s1 ZINC000018939614 568627438 /nfs/dbraw/zinc/62/74/38/568627438.db2.gz OBNIYFIGYKKYCD-OAHLLOKOSA-N 1 2 429.383 5.637 50 0 IKAALO C[C@H](C(=O)Nc1ccccc1-c1ccccc1)[N@@H+](C)Cc1ccc(Br)s1 ZINC000018939614 568627439 /nfs/dbraw/zinc/62/74/39/568627439.db2.gz OBNIYFIGYKKYCD-OAHLLOKOSA-N 1 2 429.383 5.637 50 0 IKAALO CCOC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c(NC(=O)c2ccnc(Cl)c2)c1 ZINC000025146482 568641243 /nfs/dbraw/zinc/64/12/43/568641243.db2.gz DXHCHJVBTBWANA-UHFFFAOYSA-N 1 2 448.910 5.120 50 0 IKAALO Cc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cccc(Cn5cc[nH+]c5)c4)cc3)o2)c1 ZINC000025178587 568646734 /nfs/dbraw/zinc/64/67/34/568646734.db2.gz QDGZYIQRMCLDNP-UHFFFAOYSA-N 1 2 435.487 5.209 50 0 IKAALO CC[C@H](C)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000025480300 568659856 /nfs/dbraw/zinc/65/98/56/568659856.db2.gz VBMWNXJEBZBPHG-NRFANRHFSA-N 1 2 449.598 6.559 50 0 IKAALO CC[C@H](C)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000025480300 568659860 /nfs/dbraw/zinc/65/98/60/568659860.db2.gz VBMWNXJEBZBPHG-NRFANRHFSA-N 1 2 449.598 6.559 50 0 IKAALO CCCc1[nH+]c2ccccc2n1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000005919353 568738672 /nfs/dbraw/zinc/73/86/72/568738672.db2.gz KFRMKNMSAHSOIY-JOCHJYFZSA-N 1 2 446.938 5.613 50 0 IKAALO Fc1ccccc1Nc1nnc(SCc2cn3cc(Br)ccc3[nH+]2)s1 ZINC000003264550 568744230 /nfs/dbraw/zinc/74/42/30/568744230.db2.gz JPVRTWUALGLVJQ-UHFFFAOYSA-N 1 2 436.335 5.123 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccc(Oc2ccccc2)c1 ZINC000003320032 568746060 /nfs/dbraw/zinc/74/60/60/568746060.db2.gz YHMAUZHBJXHMBA-UHFFFAOYSA-N 1 2 441.556 5.746 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccc(Oc2ccccc2)c1 ZINC000003320032 568746062 /nfs/dbraw/zinc/74/60/62/568746062.db2.gz YHMAUZHBJXHMBA-UHFFFAOYSA-N 1 2 441.556 5.746 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@H](CC)C(=O)OC)cc1 ZINC000003658788 568752746 /nfs/dbraw/zinc/75/27/46/568752746.db2.gz APDKFHHHPHAMND-OAQYLSRUSA-N 1 2 447.560 5.530 50 0 IKAALO C[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1)c1ccccc1 ZINC000003658685 568753299 /nfs/dbraw/zinc/75/32/99/568753299.db2.gz KHGZSIKEOUGZRS-SFHVURJKSA-N 1 2 425.532 7.080 50 0 IKAALO O=C(CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1)c1ccccc1 ZINC000003658705 568753307 /nfs/dbraw/zinc/75/33/07/568753307.db2.gz OPSMNCYTKOTBOS-UHFFFAOYSA-N 1 2 439.515 6.202 50 0 IKAALO C[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1)c1ccccc1 ZINC000003658686 568753317 /nfs/dbraw/zinc/75/33/17/568753317.db2.gz KHGZSIKEOUGZRS-GOSISDBHSA-N 1 2 425.532 7.080 50 0 IKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2S[C@@H](C)c1ccccc1 ZINC000003658718 568753322 /nfs/dbraw/zinc/75/33/22/568753322.db2.gz PWPSLSFRSVEKFT-IBGZPJMESA-N 1 2 437.568 6.949 50 0 IKAALO Cc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(F)c2)cc1 ZINC000003658683 568753359 /nfs/dbraw/zinc/75/33/59/568753359.db2.gz ILIQYHWESRYIQI-UHFFFAOYSA-N 1 2 425.532 6.827 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccc(C)cc2)cc1 ZINC000003658743 568753590 /nfs/dbraw/zinc/75/35/90/568753590.db2.gz OSZQCTIWUHEQMH-UHFFFAOYSA-N 1 2 437.568 6.697 50 0 IKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCc1cccc(C)c1 ZINC000003658729 568753610 /nfs/dbraw/zinc/75/36/10/568753610.db2.gz PDAUCNXGOMBQDV-UHFFFAOYSA-N 1 2 437.568 6.697 50 0 IKAALO O=C(Cc1ccc(Cl)c(Cl)c1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000015317946 568758174 /nfs/dbraw/zinc/75/81/74/568758174.db2.gz WLEJROOPHDOLSU-UHFFFAOYSA-N 1 2 432.376 5.189 50 0 IKAALO O=C(Cc1ccc(Cl)c(Cl)c1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000015317946 568758175 /nfs/dbraw/zinc/75/81/75/568758175.db2.gz WLEJROOPHDOLSU-UHFFFAOYSA-N 1 2 432.376 5.189 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c1C ZINC000001298126 568778810 /nfs/dbraw/zinc/77/88/10/568778810.db2.gz XXDRSVFODXQWQP-OAQYLSRUSA-N 1 2 437.952 6.460 50 0 IKAALO C[C@H](NC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000248380214 568782601 /nfs/dbraw/zinc/78/26/01/568782601.db2.gz PHMCJPPPGLNKGP-KSSFIOAISA-N 1 2 444.398 5.073 50 0 IKAALO C[C@H](NC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000248380214 568782602 /nfs/dbraw/zinc/78/26/02/568782602.db2.gz PHMCJPPPGLNKGP-KSSFIOAISA-N 1 2 444.398 5.073 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)cc1OC ZINC000001447570 568817658 /nfs/dbraw/zinc/81/76/58/568817658.db2.gz XSOHIUIQPPRVLG-UHFFFAOYSA-N 1 2 436.515 6.157 50 0 IKAALO CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)cc1 ZINC000001447572 568817669 /nfs/dbraw/zinc/81/76/69/568817669.db2.gz XQWFXPSTRCMMND-UHFFFAOYSA-N 1 2 433.515 6.098 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccccc2OC)cc1 ZINC000001447752 568817675 /nfs/dbraw/zinc/81/76/75/568817675.db2.gz ZJBHBXWUEDWUGA-UHFFFAOYSA-N 1 2 436.515 6.238 50 0 IKAALO Nc1c2cc3c(nc2sc1C(=O)Nc1ccccc1Cl)CC[N@@H+](Cc1ccccc1)C3 ZINC000001471710 568821676 /nfs/dbraw/zinc/82/16/76/568821676.db2.gz RQWREYHJAPVIBA-UHFFFAOYSA-N 1 2 448.979 5.343 50 0 IKAALO Nc1c2cc3c(nc2sc1C(=O)Nc1ccccc1Cl)CC[N@H+](Cc1ccccc1)C3 ZINC000001471710 568821679 /nfs/dbraw/zinc/82/16/79/568821679.db2.gz RQWREYHJAPVIBA-UHFFFAOYSA-N 1 2 448.979 5.343 50 0 IKAALO CCCc1[nH+]c2ccccc2n1C[C@H](O)COc1ccc2ccccc2c1Br ZINC000001471174 568821734 /nfs/dbraw/zinc/82/17/34/568821734.db2.gz SZUMPHUKGXOXJL-KRWDZBQOSA-N 1 2 439.353 5.344 50 0 IKAALO CCCc1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc2ccccc2c1Br ZINC000001471175 568821748 /nfs/dbraw/zinc/82/17/48/568821748.db2.gz SZUMPHUKGXOXJL-QGZVFWFLSA-N 1 2 439.353 5.344 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc(C)[nH+]2)cc1 ZINC000015838370 568844463 /nfs/dbraw/zinc/84/44/63/568844463.db2.gz GCUZMSNOYYGTAK-UHFFFAOYSA-N 1 2 443.938 6.486 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)[nH+]c(C)n2)cc1 ZINC000015838370 568844464 /nfs/dbraw/zinc/84/44/64/568844464.db2.gz GCUZMSNOYYGTAK-UHFFFAOYSA-N 1 2 443.938 6.486 50 0 IKAALO COc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000015859374 568847612 /nfs/dbraw/zinc/84/76/12/568847612.db2.gz NWJRNYMVJVMSBM-QHCPKHFHSA-N 1 2 448.544 5.177 50 0 IKAALO Cc1ccc(C(=O)Nc2c3ccccc3oc2[C@@H](c2ccc(C)cc2)[NH+]2CCOCC2)cc1 ZINC000015859605 568847856 /nfs/dbraw/zinc/84/78/56/568847856.db2.gz CAXDFBMVUAQXIA-AREMUKBSSA-N 1 2 440.543 5.724 50 0 IKAALO CCc1c(C)sc2c1CC[N@H+](Cc1ccc(Br)cc1F)[C@@H]2c1ccccc1 ZINC000015864903 568850327 /nfs/dbraw/zinc/85/03/27/568850327.db2.gz MZZCZZOZDYMMRV-JOCHJYFZSA-N 1 2 444.413 6.668 50 0 IKAALO CCc1c(C)sc2c1CC[N@@H+](Cc1ccc(Br)cc1F)[C@@H]2c1ccccc1 ZINC000015864903 568850329 /nfs/dbraw/zinc/85/03/29/568850329.db2.gz MZZCZZOZDYMMRV-JOCHJYFZSA-N 1 2 444.413 6.668 50 0 IKAALO COc1c(C)c[nH+]c(CSc2nnc3c4ccccc4nc(-c4ccccc4)n23)c1C ZINC000015868025 568851488 /nfs/dbraw/zinc/85/14/88/568851488.db2.gz JICCOSILEGBQHS-UHFFFAOYSA-N 1 2 427.533 5.257 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(OCc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000016262068 568875225 /nfs/dbraw/zinc/87/52/25/568875225.db2.gz XMQJEEYYYRCTIU-QHCPKHFHSA-N 1 2 431.923 5.172 50 0 IKAALO Cc1nc(-c2ccccc2Cl)sc1C(=O)Nc1ccccc1-c1cn2c([nH+]1)CCCC2 ZINC000575619107 568882780 /nfs/dbraw/zinc/88/27/80/568882780.db2.gz GSCVHISDJMWVLL-UHFFFAOYSA-N 1 2 448.979 6.224 50 0 IKAALO Cc1sc2[nH]c(C[NH2+][C@@H](C)c3ccc(F)cc3F)nc(=O)c2c1-c1ccc(C)cc1 ZINC000012977834 568891389 /nfs/dbraw/zinc/89/13/89/568891389.db2.gz CYZZBSSXTOCEKC-ZDUSSCGKSA-N 1 2 425.504 5.397 50 0 IKAALO COc1cc(/C=C/C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)ccc1OC(F)F ZINC000013098630 568893004 /nfs/dbraw/zinc/89/30/04/568893004.db2.gz NJWNGBWHCBUUGL-YRNVUSSQSA-N 1 2 427.451 5.025 50 0 IKAALO CCCCCCOC(=O)c1ccc(Nc2c(C(=O)OCC)c[nH+]c3ccc(C)cc32)cc1 ZINC000001777783 568906661 /nfs/dbraw/zinc/90/66/61/568906661.db2.gz HEMKCNLPKQVRNX-UHFFFAOYSA-N 1 2 434.536 6.201 50 0 IKAALO CCCC[C@@H](CC)C(=O)N1CCCN(c2nc(C)[nH+]c(CC)c2Cc2ccccc2)CC1 ZINC000035794791 568923149 /nfs/dbraw/zinc/92/31/49/568923149.db2.gz XEZLEARHRPVXQU-HSZRJFAPSA-N 1 2 436.644 5.193 50 0 IKAALO Cc1cc(Nc2c(C(=O)N3CCSCC3)c[nH+]c3ccccc32)ccc1Br ZINC000064471867 568929825 /nfs/dbraw/zinc/92/98/25/568929825.db2.gz INFBMHOXAPEVSD-UHFFFAOYSA-N 1 2 442.382 5.238 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4cccc(F)c4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890723 568930942 /nfs/dbraw/zinc/93/09/42/568930942.db2.gz XOPHVLJKWZBQSP-UHFFFAOYSA-N 1 2 447.558 5.377 50 0 IKAALO COc1ccccc1CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000006582589 568933936 /nfs/dbraw/zinc/93/39/36/568933936.db2.gz MCHXCYXVUZFQNC-QGZVFWFLSA-N 1 2 426.561 5.254 50 0 IKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073416 568945864 /nfs/dbraw/zinc/94/58/64/568945864.db2.gz RCPLAKGUQYQKOA-NRFANRHFSA-N 1 2 443.547 5.578 50 0 IKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073416 568945866 /nfs/dbraw/zinc/94/58/66/568945866.db2.gz RCPLAKGUQYQKOA-NRFANRHFSA-N 1 2 443.547 5.578 50 0 IKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)c1 ZINC000036073730 568946302 /nfs/dbraw/zinc/94/63/02/568946302.db2.gz QLZMTQCHQIORFE-UHFFFAOYSA-N 1 2 439.559 5.424 50 0 IKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)c1 ZINC000036073730 568946304 /nfs/dbraw/zinc/94/63/04/568946304.db2.gz QLZMTQCHQIORFE-UHFFFAOYSA-N 1 2 439.559 5.424 50 0 IKAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NCc2cccnc2)co1)[C@H](C)c1ccccc1 ZINC000036073529 568946623 /nfs/dbraw/zinc/94/66/23/568946623.db2.gz AFVHDCUPPNEZFN-OAQYLSRUSA-N 1 2 440.547 5.071 50 0 IKAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NCc2cccnc2)co1)[C@H](C)c1ccccc1 ZINC000036073529 568946624 /nfs/dbraw/zinc/94/66/24/568946624.db2.gz AFVHDCUPPNEZFN-OAQYLSRUSA-N 1 2 440.547 5.071 50 0 IKAALO Cc1cccc(C[N@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)Cc2ccccc2)c1 ZINC000036082897 568946799 /nfs/dbraw/zinc/94/67/99/568946799.db2.gz ZEOIFNJNSBZGKF-UHFFFAOYSA-N 1 2 443.522 5.255 50 0 IKAALO Cc1cccc(C[N@@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)Cc2ccccc2)c1 ZINC000036082897 568946801 /nfs/dbraw/zinc/94/68/01/568946801.db2.gz ZEOIFNJNSBZGKF-UHFFFAOYSA-N 1 2 443.522 5.255 50 0 IKAALO O=C(c1c[nH+]c2ccccc2c1Nc1cc(C(F)(F)F)ccc1Cl)N1CCOCC1 ZINC000064819972 568966836 /nfs/dbraw/zinc/96/68/36/568966836.db2.gz OVNSVCWYCGMZBX-UHFFFAOYSA-N 1 2 435.833 5.123 50 0 IKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)no2)c(C)c1 ZINC000064845606 568972079 /nfs/dbraw/zinc/97/20/79/568972079.db2.gz DSYSAZNPAKKHFN-UHFFFAOYSA-N 1 2 433.599 5.284 50 0 IKAALO CCCC(O)(CCC)c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(OC)c2OC)o1 ZINC000036202309 568972509 /nfs/dbraw/zinc/97/25/09/568972509.db2.gz XDXUXNOKWNQDOX-UHFFFAOYSA-N 1 2 441.568 5.880 50 0 IKAALO CCCC(O)(CCC)c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(OC)c2OC)o1 ZINC000036202309 568972513 /nfs/dbraw/zinc/97/25/13/568972513.db2.gz XDXUXNOKWNQDOX-UHFFFAOYSA-N 1 2 441.568 5.880 50 0 IKAALO OC(c1ccc(C[N@H+](Cc2ccccc2F)C2CC2)o1)(c1cccs1)c1cccs1 ZINC000036202220 568972539 /nfs/dbraw/zinc/97/25/39/568972539.db2.gz OEBUEUGXLWIEQJ-UHFFFAOYSA-N 1 2 439.577 5.991 50 0 IKAALO OC(c1ccc(C[N@@H+](Cc2ccccc2F)C2CC2)o1)(c1cccs1)c1cccs1 ZINC000036202220 568972540 /nfs/dbraw/zinc/97/25/40/568972540.db2.gz OEBUEUGXLWIEQJ-UHFFFAOYSA-N 1 2 439.577 5.991 50 0 IKAALO CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)CC ZINC000036316439 568999765 /nfs/dbraw/zinc/99/97/65/568999765.db2.gz ISZKPGNXSLEOPV-QFIPXVFZSA-N 1 2 445.563 5.593 50 0 IKAALO CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)CC ZINC000036316439 568999766 /nfs/dbraw/zinc/99/97/66/568999766.db2.gz ISZKPGNXSLEOPV-QFIPXVFZSA-N 1 2 445.563 5.593 50 0 IKAALO Cc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036343567 569079765 /nfs/dbraw/zinc/07/97/65/569079765.db2.gz VCYHWWHASLZKCQ-NDEPHWFRSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036343567 569079766 /nfs/dbraw/zinc/07/97/66/569079766.db2.gz VCYHWWHASLZKCQ-NDEPHWFRSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@@H]2CC(c3cc(C)ccc3C)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036343620 569079809 /nfs/dbraw/zinc/07/98/09/569079809.db2.gz MTMRIEBEUCULMV-NDEPHWFRSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@@H]2CC(c3cc(C)ccc3C)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036343620 569079811 /nfs/dbraw/zinc/07/98/11/569079811.db2.gz MTMRIEBEUCULMV-NDEPHWFRSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036343569 569079867 /nfs/dbraw/zinc/07/98/67/569079867.db2.gz VCYHWWHASLZKCQ-MUUNZHRXSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036343569 569079870 /nfs/dbraw/zinc/07/98/70/569079870.db2.gz VCYHWWHASLZKCQ-MUUNZHRXSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@@H](NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)c2cccs2)cc1 ZINC000036398843 569101551 /nfs/dbraw/zinc/10/15/51/569101551.db2.gz YXCSJRYPCIVNJA-HYBUGGRVSA-N 1 2 440.634 5.005 50 0 IKAALO Cc1ccc([C@@H](NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)c2cccs2)cc1 ZINC000036398843 569101553 /nfs/dbraw/zinc/10/15/53/569101553.db2.gz YXCSJRYPCIVNJA-HYBUGGRVSA-N 1 2 440.634 5.005 50 0 IKAALO COc1cccc(NC(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c1 ZINC000017013157 569170845 /nfs/dbraw/zinc/17/08/45/569170845.db2.gz JBANTVRIKFBKFY-UHFFFAOYSA-N 1 2 432.528 5.172 50 0 IKAALO FC(F)(F)c1cccc(C[NH+]2CCN(c3cc(Oc4ccc(Cl)cc4)ncn3)CC2)c1 ZINC000037356361 569172108 /nfs/dbraw/zinc/17/21/08/569172108.db2.gz WCWNFBZLWSRFLB-UHFFFAOYSA-N 1 2 448.876 5.263 50 0 IKAALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1cccc(Cl)c1 ZINC000037356558 569172279 /nfs/dbraw/zinc/17/22/79/569172279.db2.gz WVILRRZZUVIIAC-INIZCTEOSA-N 1 2 429.351 5.286 50 0 IKAALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1cccc(Cl)c1 ZINC000037356558 569172280 /nfs/dbraw/zinc/17/22/80/569172280.db2.gz WVILRRZZUVIIAC-INIZCTEOSA-N 1 2 429.351 5.286 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NC3CC3)c3ccccc3)c2cc1C ZINC000037396691 569192981 /nfs/dbraw/zinc/19/29/81/569192981.db2.gz ZBDZFVNHLHVUGO-SANMLTNESA-N 1 2 427.523 5.251 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CC(=O)NCc3ccc(F)cc3)c2cc1C ZINC000037398020 569193988 /nfs/dbraw/zinc/19/39/88/569193988.db2.gz OBLBSHFWGYDKDY-UHFFFAOYSA-N 1 2 435.930 5.353 50 0 IKAALO FC(F)(F)c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2C(F)(F)F)c1 ZINC000037522453 569198254 /nfs/dbraw/zinc/19/82/54/569198254.db2.gz NHAOZABEMICJRK-NRFANRHFSA-N 1 2 438.415 6.521 50 0 IKAALO FC(F)(F)c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2C(F)(F)F)c1 ZINC000037522453 569198255 /nfs/dbraw/zinc/19/82/55/569198255.db2.gz NHAOZABEMICJRK-NRFANRHFSA-N 1 2 438.415 6.521 50 0 IKAALO COc1ccc(OC)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523131 569198425 /nfs/dbraw/zinc/19/84/25/569198425.db2.gz LXSVCLBINOVRAJ-QHCPKHFHSA-N 1 2 430.470 5.519 50 0 IKAALO COc1ccc(OC)c(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523131 569198427 /nfs/dbraw/zinc/19/84/27/569198427.db2.gz LXSVCLBINOVRAJ-QHCPKHFHSA-N 1 2 430.470 5.519 50 0 IKAALO COc1ccc(OC)c(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523132 569198478 /nfs/dbraw/zinc/19/84/78/569198478.db2.gz LXSVCLBINOVRAJ-HSZRJFAPSA-N 1 2 430.470 5.519 50 0 IKAALO COc1ccc(OC)c(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523132 569198479 /nfs/dbraw/zinc/19/84/79/569198479.db2.gz LXSVCLBINOVRAJ-HSZRJFAPSA-N 1 2 430.470 5.519 50 0 IKAALO O=C(c1ccccc1F)N(c1ccc(F)cc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037560338 569201043 /nfs/dbraw/zinc/20/10/43/569201043.db2.gz NONZFYJMRJAQPO-UHFFFAOYSA-N 1 2 442.456 5.554 50 0 IKAALO CCc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000037580730 569202005 /nfs/dbraw/zinc/20/20/05/569202005.db2.gz GCEUWMGZZWLHOC-UHFFFAOYSA-N 1 2 434.530 5.839 50 0 IKAALO COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2cn3c(cccc3C)[nH+]2)cc1 ZINC000078772390 569204284 /nfs/dbraw/zinc/20/42/84/569204284.db2.gz BOHGLCSHZGGGDF-UHFFFAOYSA-N 1 2 438.531 5.049 50 0 IKAALO COc1cc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(Br)cc2)ccc1O ZINC000035615893 569257585 /nfs/dbraw/zinc/25/75/85/569257585.db2.gz IZADLNPCVHXMGS-UHFFFAOYSA-N 1 2 444.716 5.875 50 0 IKAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000241231043 569269062 /nfs/dbraw/zinc/26/90/62/569269062.db2.gz KRMHTMWWLANUCO-MZNJEOGPSA-N 1 2 447.629 5.525 50 0 IKAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000241231043 569269064 /nfs/dbraw/zinc/26/90/64/569269064.db2.gz KRMHTMWWLANUCO-MZNJEOGPSA-N 1 2 447.629 5.525 50 0 IKAALO CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002423420 569302166 /nfs/dbraw/zinc/30/21/66/569302166.db2.gz FZHMDEXBEJQKPS-DNQXCXABSA-N 1 2 442.519 5.352 50 0 IKAALO CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002423419 569302244 /nfs/dbraw/zinc/30/22/44/569302244.db2.gz FZHMDEXBEJQKPS-RPWUZVMVSA-N 1 2 442.519 5.352 50 0 IKAALO CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccco2)n2c([nH+]c3ccccc32)N1 ZINC000002438869 569303965 /nfs/dbraw/zinc/30/39/65/569303965.db2.gz ARCRHHXTPANIHE-HXUWFJFHSA-N 1 2 438.409 5.576 50 0 IKAALO O=C(Nc1ccc(Br)cc1)Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000013348109 569313030 /nfs/dbraw/zinc/31/30/30/569313030.db2.gz APWNHLSRLAZNDZ-UHFFFAOYSA-N 1 2 435.325 5.755 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)[nH+]c2ccccc21 ZINC000013348356 569313086 /nfs/dbraw/zinc/31/30/86/569313086.db2.gz DBBDKQSRSFBVMW-UHFFFAOYSA-N 1 2 428.492 5.214 50 0 IKAALO COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2C)cc1 ZINC000013348417 569313099 /nfs/dbraw/zinc/31/30/99/569313099.db2.gz OIKZPLBNHQQMOM-UHFFFAOYSA-N 1 2 434.927 5.665 50 0 IKAALO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)Nc1cccc(Br)c1 ZINC000013348105 569313104 /nfs/dbraw/zinc/31/31/04/569313104.db2.gz XDYUXTZVWHBUFM-UHFFFAOYSA-N 1 2 435.325 5.755 50 0 IKAALO Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC(Cc2[nH]c3ccccc3[nH+]2)CC1 ZINC000328591899 569317046 /nfs/dbraw/zinc/31/70/46/569317046.db2.gz QHJZQDIWSPAKEE-UHFFFAOYSA-N 1 2 430.577 5.014 50 0 IKAALO CC(C)C12CN3CC(C(C)C)(C[NH+](C1)C3c1cn(Cc3ccccc3)c3ccccc13)C2=O ZINC000019318960 569318261 /nfs/dbraw/zinc/31/82/61/569318261.db2.gz YTEZPFUJIPPOPH-UHFFFAOYSA-N 1 2 441.619 5.187 50 0 biogenic IKAALO CC(C)(C)c1cc([C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc(C(C)(C)C)c1O ZINC000019618437 569323238 /nfs/dbraw/zinc/32/32/38/569323238.db2.gz MAHGPLUSDJLYCO-HSZRJFAPSA-N 1 2 425.569 5.138 50 0 IKAALO O[C@H](C[N@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccccc1)c1ccco1 ZINC000079053387 569323471 /nfs/dbraw/zinc/32/34/71/569323471.db2.gz WZFZVNKSABYYQY-LJQANCHMSA-N 1 2 443.425 5.084 50 0 IKAALO O[C@H](C[N@@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccccc1)c1ccco1 ZINC000079053387 569323472 /nfs/dbraw/zinc/32/34/72/569323472.db2.gz WZFZVNKSABYYQY-LJQANCHMSA-N 1 2 443.425 5.084 50 0 IKAALO O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)nc1c(c2-n2cc[nH+]c2)CCCC1 ZINC000020105158 569334217 /nfs/dbraw/zinc/33/42/17/569334217.db2.gz UIQLWLXUYNREOE-UHFFFAOYSA-N 1 2 436.437 5.570 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N(C)C3CCCCC3)cc12 ZINC000020137907 569335808 /nfs/dbraw/zinc/33/58/08/569335808.db2.gz GVJFMDOLIZGUQI-UHFFFAOYSA-N 1 2 436.600 5.043 50 0 IKAALO O=C(NCc1ccnc(-n2cc[nH+]c2)c1)c1sc2cc(C(F)(F)F)ccc2c1Cl ZINC000095381658 569363249 /nfs/dbraw/zinc/36/32/49/569363249.db2.gz FNPGLDLRJXPSGJ-UHFFFAOYSA-N 1 2 436.846 5.084 50 0 IKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(/C=C/c4ccccc4)cc1)[N@H+](C)CC3)OCO2 ZINC000020412092 569364154 /nfs/dbraw/zinc/36/41/54/569364154.db2.gz VLOBZNQQGKVOCU-UPWIVDSGSA-N 1 2 441.527 5.396 50 0 biogenic IKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(/C=C/c4ccccc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000020412092 569364155 /nfs/dbraw/zinc/36/41/55/569364155.db2.gz VLOBZNQQGKVOCU-UPWIVDSGSA-N 1 2 441.527 5.396 50 0 biogenic IKAALO O=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020436377 569365476 /nfs/dbraw/zinc/36/54/76/569365476.db2.gz VTTOUVKGJALTRQ-UHFFFAOYSA-N 1 2 441.021 5.632 50 0 IKAALO Cc1ccccc1Cc1nnc(C[N@@H+](C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)o1 ZINC000095455991 569368730 /nfs/dbraw/zinc/36/87/30/569368730.db2.gz XKOBCKINDDEJTQ-FQEVSTJZSA-N 1 2 437.547 5.501 50 0 IKAALO Cc1ccccc1Cc1nnc(C[N@H+](C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)o1 ZINC000095455991 569368731 /nfs/dbraw/zinc/36/87/31/569368731.db2.gz XKOBCKINDDEJTQ-FQEVSTJZSA-N 1 2 437.547 5.501 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@H+](Cc2ncc(-c3ccccc3)o2)Cc2ccccc2)c1 ZINC000095947043 569376161 /nfs/dbraw/zinc/37/61/61/569376161.db2.gz VLXLULRPSPDKDY-HXUWFJFHSA-N 1 2 425.532 6.063 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@@H+](Cc2ncc(-c3ccccc3)o2)Cc2ccccc2)c1 ZINC000095947043 569376162 /nfs/dbraw/zinc/37/61/62/569376162.db2.gz VLXLULRPSPDKDY-HXUWFJFHSA-N 1 2 425.532 6.063 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@H+](Cc2ncc(-c3ccccc3)o2)Cc2ccccc2)c1 ZINC000095947042 569376263 /nfs/dbraw/zinc/37/62/63/569376263.db2.gz VLXLULRPSPDKDY-FQEVSTJZSA-N 1 2 425.532 6.063 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@@H+](Cc2ncc(-c3ccccc3)o2)Cc2ccccc2)c1 ZINC000095947042 569376264 /nfs/dbraw/zinc/37/62/64/569376264.db2.gz VLXLULRPSPDKDY-FQEVSTJZSA-N 1 2 425.532 6.063 50 0 IKAALO COc1cc(C[N@@H+]2CCC[C@H](n3nccc3C(F)(F)F)C2)cc(Cl)c1OC(F)F ZINC000095995875 569378776 /nfs/dbraw/zinc/37/87/76/569378776.db2.gz LQFBDWBMRAXMPJ-LBPRGKRZSA-N 1 2 439.812 5.002 50 0 IKAALO COc1cc(C[N@H+]2CCC[C@H](n3nccc3C(F)(F)F)C2)cc(Cl)c1OC(F)F ZINC000095995875 569378778 /nfs/dbraw/zinc/37/87/78/569378778.db2.gz LQFBDWBMRAXMPJ-LBPRGKRZSA-N 1 2 439.812 5.002 50 0 IKAALO Cc1[nH+]c2cc(N(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)ccc2n1C ZINC000096593762 569401998 /nfs/dbraw/zinc/40/19/98/569401998.db2.gz OFPVFSRVICZLID-UHFFFAOYSA-N 1 2 439.968 5.239 50 0 IKAALO NC(CSc1ccc(Cl)cc1Cl)=[NH+]Nc1ncc(C(F)(F)F)cc1Cl ZINC000002512158 569406930 /nfs/dbraw/zinc/40/69/30/569406930.db2.gz BRCCEJRTAIGWBG-UHFFFAOYSA-N 1 2 429.682 5.747 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2ccc(F)cc2)c1C ZINC000002546427 569408886 /nfs/dbraw/zinc/40/88/86/569408886.db2.gz DOWPCTVVLPTYDE-QHCPKHFHSA-N 1 2 431.536 6.353 50 0 IKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)cc1 ZINC000002546379 569408940 /nfs/dbraw/zinc/40/89/40/569408940.db2.gz DDKPOMFOGBORPB-DEOSSOPVSA-N 1 2 443.572 6.222 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccccc2SC)cc1 ZINC000002974695 569433526 /nfs/dbraw/zinc/43/35/26/569433526.db2.gz PUMYRTIWOJDSCW-UHFFFAOYSA-N 1 2 438.556 6.562 50 0 IKAALO C[C@@H]1CCCC[C@H]1n1c(-c2ccc(C(C)(C)C)cc2)nn(C[NH+]2CCCCC2)c1=S ZINC000003259374 569443204 /nfs/dbraw/zinc/44/32/04/569443204.db2.gz COXAQTAYYXUWOZ-DENIHFKCSA-N 1 2 426.674 6.573 50 0 IKAALO c1cnc2c(c1)cccc2Oc1nc(C[NH+]2CCCCC2)nc2sc3c(c21)CCCC3 ZINC000003311160 569445483 /nfs/dbraw/zinc/44/54/83/569445483.db2.gz JPHCIZKEKSYGIX-UHFFFAOYSA-N 1 2 430.577 5.897 50 0 IKAALO CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000003449413 569451542 /nfs/dbraw/zinc/45/15/42/569451542.db2.gz JHTJVLRHODQCRG-UHFFFAOYSA-N 1 2 446.572 5.320 50 0 IKAALO CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000003449413 569451543 /nfs/dbraw/zinc/45/15/43/569451543.db2.gz JHTJVLRHODQCRG-UHFFFAOYSA-N 1 2 446.572 5.320 50 0 IKAALO O=C(NCc1ccc(C(=O)Nc2ccc3[nH]c(C4CCC4)[nH+]c3c2)cc1)c1cccs1 ZINC000058295119 569452522 /nfs/dbraw/zinc/45/25/22/569452522.db2.gz UHSQECLGJIAVDP-UHFFFAOYSA-N 1 2 430.533 5.074 50 0 IKAALO CC[C@H](c1nnc(SCC(=O)c2ccc(Cl)s2)n1Cc1ccccc1)[NH+](C)C ZINC000003551390 569453839 /nfs/dbraw/zinc/45/38/39/569453839.db2.gz DGCOOCMDJLGKEY-OAHLLOKOSA-N 1 2 435.018 5.029 50 0 IKAALO CCOC(=O)[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1OC ZINC000003658722 569455878 /nfs/dbraw/zinc/45/58/78/569455878.db2.gz OJXUXUKHOMNICI-INIZCTEOSA-N 1 2 433.533 5.140 50 0 IKAALO Cc1cc([C@H](c2ccc(Cl)cc2Cl)[NH+]2CCCCC2)c(NC(=O)c2ccco2)s1 ZINC000038545910 569463361 /nfs/dbraw/zinc/46/33/61/569463361.db2.gz UBJIIVOGQMORNK-FQEVSTJZSA-N 1 2 449.403 6.784 50 0 IKAALO Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(C)cc2)[NH+]2CCOCC2)c1C ZINC000038546093 569463385 /nfs/dbraw/zinc/46/33/85/569463385.db2.gz CGEYISAWFOJXKD-NRFANRHFSA-N 1 2 426.607 5.409 50 0 IKAALO COc1cccc([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)c1 ZINC000038546070 569463390 /nfs/dbraw/zinc/46/33/90/569463390.db2.gz UVFGAKGCLCWVBQ-OAQYLSRUSA-N 1 2 442.606 5.109 50 0 IKAALO CCc1cc([C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c(NC(=O)c2ccco2)s1 ZINC000038546059 569463395 /nfs/dbraw/zinc/46/33/95/569463395.db2.gz KTUYRQXYAQLRGI-QHCPKHFHSA-N 1 2 438.593 5.701 50 0 IKAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000038546068 569463417 /nfs/dbraw/zinc/46/34/17/569463417.db2.gz PQQFVLSXBGFTHH-OAQYLSRUSA-N 1 2 442.606 5.109 50 0 IKAALO Cc1sc(NC(=O)c2cccs2)c([C@@H](c2ccc(C)cc2)[NH+]2CCN(C)CC2)c1C ZINC000038546750 569463654 /nfs/dbraw/zinc/46/36/54/569463654.db2.gz MPXDDFUCOKNUOZ-JOCHJYFZSA-N 1 2 439.650 5.324 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2cccc(OC)c2)c(NC(=O)c2ccco2)s1 ZINC000038547102 569463832 /nfs/dbraw/zinc/46/38/32/569463832.db2.gz UHKLCUIMYDBTIN-QFIPXVFZSA-N 1 2 433.533 5.761 50 0 IKAALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2cc(CC)sc2NC(=O)c2ccco2)cc1 ZINC000038547854 569463939 /nfs/dbraw/zinc/46/39/39/569463939.db2.gz FJVFGTJSIOBJKT-QHCPKHFHSA-N 1 2 447.560 6.151 50 0 IKAALO Cc1sc2nc(CSc3ccc(Br)cc3)nc(-n3cc[nH+]c3)c2c1C ZINC000008705727 569470419 /nfs/dbraw/zinc/47/04/19/569470419.db2.gz YRSHSRMLUKDXJN-UHFFFAOYSA-N 1 2 431.384 5.549 50 0 IKAALO CC[C@H](c1nnc(SCC(=O)c2cc3ccccc3o2)n1Cc1ccccc1)[NH+](C)C ZINC000008751660 569473467 /nfs/dbraw/zinc/47/34/67/569473467.db2.gz LUPVQUUBYMSFSW-LJQANCHMSA-N 1 2 434.565 5.060 50 0 IKAALO CC[C@@H](c1nnc(SCC(=O)c2cc3ccccc3o2)n1Cc1ccccc1)[NH+](C)C ZINC000008751654 569473480 /nfs/dbraw/zinc/47/34/80/569473480.db2.gz LUPVQUUBYMSFSW-IBGZPJMESA-N 1 2 434.565 5.060 50 0 IKAALO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3[nH]c(C(C)(C)C)[nH+]c3c2)cc1 ZINC000040051590 569484470 /nfs/dbraw/zinc/48/44/70/569484470.db2.gz UPPUODAHMBZLRP-UHFFFAOYSA-N 1 2 434.569 5.119 50 0 IKAALO CC(=O)N(c1nn(C[N@H+](Cc2ccc(F)cc2)C2CCCCC2)c(=S)s1)C1CC1 ZINC000040071351 569485720 /nfs/dbraw/zinc/48/57/20/569485720.db2.gz UNWXHNZYKMYBDX-UHFFFAOYSA-N 1 2 434.606 5.121 50 0 IKAALO CC(=O)N(c1nn(C[N@@H+](Cc2ccc(F)cc2)C2CCCCC2)c(=S)s1)C1CC1 ZINC000040071351 569485721 /nfs/dbraw/zinc/48/57/21/569485721.db2.gz UNWXHNZYKMYBDX-UHFFFAOYSA-N 1 2 434.606 5.121 50 0 IKAALO OCC[C@@H]1CCCCN1c1ccc(CNc2ncnc3scc(-c4ccccc4)c32)c[nH+]1 ZINC000040149338 569492465 /nfs/dbraw/zinc/49/24/65/569492465.db2.gz WGSWTBNGXARIPZ-FQEVSTJZSA-N 1 2 445.592 5.107 50 0 IKAALO CCc1ccc(-c2nc(C[NH2+][C@H](C(=O)Nc3ccccc3)c3ccccc3)cs2)cc1 ZINC000040149540 569492611 /nfs/dbraw/zinc/49/26/11/569492611.db2.gz JOZFOVVGUMIXLB-DEOSSOPVSA-N 1 2 427.573 5.842 50 0 IKAALO Cc1noc(C2CC[NH+]([C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)CC2)n1 ZINC000040156396 569494090 /nfs/dbraw/zinc/49/40/90/569494090.db2.gz GQRFPWGYSYVYKG-HXUWFJFHSA-N 1 2 445.350 5.244 50 0 IKAALO C[N@H+](CC(=O)Nc1ncc(C(F)(F)F)cc1Cl)Cc1ccc(Cl)c(Cl)c1 ZINC000009051161 569498682 /nfs/dbraw/zinc/49/86/82/569498682.db2.gz LXDKIWNUSMRYNI-UHFFFAOYSA-N 1 2 426.653 5.131 50 0 IKAALO C[N@@H+](CC(=O)Nc1ncc(C(F)(F)F)cc1Cl)Cc1ccc(Cl)c(Cl)c1 ZINC000009051161 569498683 /nfs/dbraw/zinc/49/86/83/569498683.db2.gz LXDKIWNUSMRYNI-UHFFFAOYSA-N 1 2 426.653 5.131 50 0 IKAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000009056363 569499022 /nfs/dbraw/zinc/49/90/22/569499022.db2.gz OYNSRXLWKZWCDD-JPYJTQIMSA-N 1 2 448.636 5.191 50 0 IKAALO C[C@H](c1nnc(SCCOc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009101193 569501735 /nfs/dbraw/zinc/50/17/35/569501735.db2.gz RSQZQCNZWOSAJF-CQSZACIVSA-N 1 2 437.396 5.368 50 0 IKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000009109529 569501965 /nfs/dbraw/zinc/50/19/65/569501965.db2.gz AVSLGQISYQWJDW-UHFFFAOYSA-N 1 2 436.540 5.517 50 0 IKAALO CC1CC[NH+](CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(Cl)cc2)CC1 ZINC000009130473 569506056 /nfs/dbraw/zinc/50/60/56/569506056.db2.gz AUISXRTTWHCFSB-UHFFFAOYSA-N 1 2 445.346 5.437 50 0 IKAALO COc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1OC ZINC000009153328 569508101 /nfs/dbraw/zinc/50/81/01/569508101.db2.gz WWPOBOPBSTXLKU-UHFFFAOYSA-N 1 2 447.922 6.210 50 0 IKAALO O=c1c2ccccc2nc(SCc2cn3cc(Cl)ccc3[nH+]2)n1-c1ccccc1F ZINC000009167039 569508991 /nfs/dbraw/zinc/50/89/91/569508991.db2.gz MEJLHDWLGHVQRY-UHFFFAOYSA-N 1 2 436.899 5.118 50 0 IKAALO O[C@H](COc1ccccc1)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000009244803 569515135 /nfs/dbraw/zinc/51/51/35/569515135.db2.gz XBHJIMQNBYEHJC-FIPFOOKPSA-N 1 2 444.619 5.822 50 0 IKAALO O[C@H](COc1ccccc1)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000009244803 569515136 /nfs/dbraw/zinc/51/51/36/569515136.db2.gz XBHJIMQNBYEHJC-FIPFOOKPSA-N 1 2 444.619 5.822 50 0 IKAALO Cc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000009289260 569519531 /nfs/dbraw/zinc/51/95/31/569519531.db2.gz JTENPBUEUSQQGE-AREMUKBSSA-N 1 2 436.559 6.396 50 0 IKAALO Clc1cccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)c1 ZINC000009290909 569519840 /nfs/dbraw/zinc/51/98/40/569519840.db2.gz MOVQQQYSHFCABJ-TZIWHRDSSA-N 1 2 438.756 6.599 50 0 IKAALO Clc1ccc([C@H]2C[C@H](c3cccc(Br)c3)n3c4ccccc4[nH+]c3N2)cc1 ZINC000009292553 569520011 /nfs/dbraw/zinc/52/00/11/569520011.db2.gz XJGHNJDNTSCSLR-TZIWHRDSSA-N 1 2 438.756 6.599 50 0 IKAALO CCOc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2Cl)Nc2[nH+]c3ccccc3n21 ZINC000009292272 569520015 /nfs/dbraw/zinc/52/00/15/569520015.db2.gz OLTVZUDKSIEUPR-RBBKRZOGSA-N 1 2 438.358 6.888 50 0 IKAALO CCOc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292834 569520099 /nfs/dbraw/zinc/52/00/99/569520099.db2.gz XLFGJRLYWRFFKK-GGAORHGYSA-N 1 2 448.364 6.344 50 0 IKAALO COc1ccccc1[C@H]1C[C@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009308643 569521540 /nfs/dbraw/zinc/52/15/40/569521540.db2.gz MGLLAYOEPRNALP-TZIWHRDSSA-N 1 2 434.337 5.954 50 0 IKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 ZINC000009345825 569524159 /nfs/dbraw/zinc/52/41/59/569524159.db2.gz RINKSWNKUNWUOV-UHFFFAOYSA-N 1 2 449.750 5.751 50 0 IKAALO Cc1cnn(CC[NH+](Cc2cc(-c3ccccc3)no2)Cc2cc(-c3ccccc3)no2)c1 ZINC000070011598 569528031 /nfs/dbraw/zinc/52/80/31/569528031.db2.gz BGZJOKIIHLBNTQ-UHFFFAOYSA-N 1 2 439.519 5.204 50 0 IKAALO Clc1ccc2[nH+]c(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cn2c1 ZINC000009403815 569529561 /nfs/dbraw/zinc/52/95/61/569529561.db2.gz SKFXHFCDHZUZHL-UHFFFAOYSA-N 1 2 437.981 5.648 50 0 IKAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1)[NH+](C)C ZINC000009414239 569531933 /nfs/dbraw/zinc/53/19/33/569531933.db2.gz ABECTXRKMAEFIA-HTAPYJJXSA-N 1 2 447.608 5.184 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000009479645 569539421 /nfs/dbraw/zinc/53/94/21/569539421.db2.gz KTLHKGVODSLAKS-UHFFFAOYSA-N 1 2 444.347 5.162 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 ZINC000009517770 569543768 /nfs/dbraw/zinc/54/37/68/569543768.db2.gz HRXVPBGRIYPDMH-UHFFFAOYSA-N 1 2 437.956 5.125 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)cs2)cc1OC ZINC000009532258 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1 2 435.999 5.722 50 0 IKAALO Cc1ccc2[nH+]c(-c3cccc(Br)c3)c(Nc3ccc4c(c3)OCCO4)n2c1 ZINC000009692754 569561135 /nfs/dbraw/zinc/56/11/35/569561135.db2.gz YZSUUDIBWHPCTR-UHFFFAOYSA-N 1 2 436.309 5.587 50 0 IKAALO Clc1ccc(-c2csc3ncnc(Sc4nnc(C[NH+]5CCCC5)o4)c23)cc1 ZINC000009728413 569564178 /nfs/dbraw/zinc/56/41/78/569564178.db2.gz YYPIOGFORPWBCQ-UHFFFAOYSA-N 1 2 429.958 5.142 50 0 IKAALO CC[C@H](c1nnc(SCc2ncc(-c3ccccc3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000009820146 569569375 /nfs/dbraw/zinc/56/93/75/569569375.db2.gz GZNCVSCKWNPSCK-HXUWFJFHSA-N 1 2 433.581 5.286 50 0 IKAALO CC[C@@H](c1nnc(SCc2ncc(-c3ccccc3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000009820138 569569409 /nfs/dbraw/zinc/56/94/09/569569409.db2.gz GZNCVSCKWNPSCK-FQEVSTJZSA-N 1 2 433.581 5.286 50 0 IKAALO Cc1nc(-c2cccc(NC(=O)C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)c2)cs1 ZINC000009884358 569572719 /nfs/dbraw/zinc/57/27/19/569572719.db2.gz MGBGAJKGIWEZED-FQEVSTJZSA-N 1 2 434.590 5.504 50 0 IKAALO Cc1nc(-c2cccc(NC(=O)C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)c2)cs1 ZINC000009884358 569572720 /nfs/dbraw/zinc/57/27/20/569572720.db2.gz MGBGAJKGIWEZED-FQEVSTJZSA-N 1 2 434.590 5.504 50 0 IKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1Cc1ccccc1 ZINC000009885116 569572838 /nfs/dbraw/zinc/57/28/38/569572838.db2.gz AXTSIBOQKPWFEK-QHCPKHFHSA-N 1 2 427.573 5.663 50 0 IKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1Cc1ccccc1 ZINC000009885116 569572839 /nfs/dbraw/zinc/57/28/39/569572839.db2.gz AXTSIBOQKPWFEK-QHCPKHFHSA-N 1 2 427.573 5.663 50 0 IKAALO Cc1[nH+]c(-c2ccc(Cl)cc2)n(-c2ccc(NC(=O)CCc3ccccc3)cc2)c1C ZINC000009892515 569573027 /nfs/dbraw/zinc/57/30/27/569573027.db2.gz DQOMHFVAMSJGJK-UHFFFAOYSA-N 1 2 429.951 6.381 50 0 IKAALO COc1ccc([C@@H]2CCC[N@@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(OC)c1 ZINC000009976345 569576423 /nfs/dbraw/zinc/57/64/23/569576423.db2.gz YSLBVEOVWRKJMJ-SFHVURJKSA-N 1 2 433.430 5.110 50 0 IKAALO COc1ccc([C@@H]2CCC[N@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(OC)c1 ZINC000009976345 569576424 /nfs/dbraw/zinc/57/64/24/569576424.db2.gz 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CC(C)(C)c1cc(N2CCN(c3cccc[nH+]3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 ZINC000002228343 132249434 /nfs/dbraw/zinc/24/94/34/132249434.db2.gz QBQSFZHQTQRBPS-UHFFFAOYSA-N 1 2 446.986 5.069 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc12 ZINC000003648756 132266918 /nfs/dbraw/zinc/26/69/18/132266918.db2.gz LSIULPOYEKEZIV-UHFFFAOYSA-N 1 2 427.470 5.734 50 0 IKAALO CCc1cc(N2CCCC[C@H]2C)nc(SCc2cccc(C(=O)NCC(C)C)c2)[nH+]1 ZINC000006766282 132278651 /nfs/dbraw/zinc/27/86/51/132278651.db2.gz RTRHNSSJKQEAHY-GOSISDBHSA-N 1 2 426.630 5.096 50 0 IKAALO CCc1cc(N2CCCC[C@@H]2C)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000006802130 132279081 /nfs/dbraw/zinc/27/90/81/132279081.db2.gz ZMRDVNRLWHOAJW-SFHVURJKSA-N 1 2 426.630 5.096 50 0 IKAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)c1 ZINC000006836455 132279533 /nfs/dbraw/zinc/27/95/33/132279533.db2.gz HYYYQGCWAXCXAE-FQEVSTJZSA-N 1 2 436.644 5.104 50 0 IKAALO Cc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000006839190 132279564 /nfs/dbraw/zinc/27/95/64/132279564.db2.gz NGJKSYHJCVKSAA-UHFFFAOYSA-N 1 2 428.580 5.155 50 0 IKAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1 ZINC000006836454 132279578 /nfs/dbraw/zinc/27/95/78/132279578.db2.gz HYYYQGCWAXCXAE-HXUWFJFHSA-N 1 2 436.644 5.104 50 0 IKAALO CC[N@H+](CCCNC(=O)c1ccc(N2CCCc3ccccc32)s1)c1cccc(C)c1 ZINC000009229171 132310145 /nfs/dbraw/zinc/31/01/45/132310145.db2.gz RKYDDIISMIOGQV-UHFFFAOYSA-N 1 2 433.621 5.787 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1ccc(N2CCCc3ccccc32)s1)c1cccc(C)c1 ZINC000009229171 132310147 /nfs/dbraw/zinc/31/01/47/132310147.db2.gz RKYDDIISMIOGQV-UHFFFAOYSA-N 1 2 433.621 5.787 50 0 IKAALO Cc1ccc(NC(=O)Cc2nc(C[N@@H+](C)Cc3ccccc3N3CCCCC3)cs2)cc1 ZINC000009378929 132314657 /nfs/dbraw/zinc/31/46/57/132314657.db2.gz KJFSMUKZOJKGCN-UHFFFAOYSA-N 1 2 448.636 5.255 50 0 IKAALO Cc1ccc(NC(=O)Cc2nc(C[N@H+](C)Cc3ccccc3N3CCCCC3)cs2)cc1 ZINC000009378929 132314658 /nfs/dbraw/zinc/31/46/58/132314658.db2.gz 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CC(=O)N(c1nc(CSc2nc(N)cc(C)[nH+]2)cs1)c1c(C)cc(C)cc1Cl ZINC000022090417 519479321 /nfs/dbraw/zinc/47/93/21/519479321.db2.gz MEVKVTQXWHUHCT-UHFFFAOYSA-N 1 2 433.990 5.071 50 0 IKAALO CC(C)C[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1c(F)cccc1F ZINC000035844669 519718702 /nfs/dbraw/zinc/71/87/02/519718702.db2.gz QYXZIUGMGWYRIR-UHFFFAOYSA-N 1 2 436.468 6.492 50 0 IKAALO CC(C)C[N@@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1c(F)cccc1F ZINC000035844669 519718703 /nfs/dbraw/zinc/71/87/03/519718703.db2.gz QYXZIUGMGWYRIR-UHFFFAOYSA-N 1 2 436.468 6.492 50 0 IKAALO CC(C)c1ccc(S(=O)(=O)Nc2ccccc2CCc2[nH+]c3ccccc3n2C)cc1 ZINC000021357089 519838774 /nfs/dbraw/zinc/83/87/74/519838774.db2.gz RXMNJALZGOVFPN-UHFFFAOYSA-N 1 2 433.577 5.283 50 0 IKAALO CC1(C)[C@H](C(=O)N[C@H]([NH2+]C2CCCCC2)C(Cl)(Cl)Cl)[C@H]1C=C(Cl)Cl ZINC000035047591 520646267 /nfs/dbraw/zinc/64/62/67/520646267.db2.gz KBOJCECEPHHEFJ-OSMZGAPFSA-N 1 2 436.638 5.312 50 0 IKAALO CCOc1cc(C(=O)Nc2ccc(C3=CSC4=[NH+]CCCN34)cc2)ccc1OC(F)F ZINC000012775921 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TXKJSDRUEMTQCW-IRXDYDNUSA-N 1 2 431.565 5.448 50 0 IKAALO CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000012817712 522044788 /nfs/dbraw/zinc/04/47/88/522044788.db2.gz TXKJSDRUEMTQCW-DLBZAZTESA-N 1 2 431.565 5.448 50 0 IKAALO CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000012817709 522434258 /nfs/dbraw/zinc/43/42/58/522434258.db2.gz TXKJSDRUEMTQCW-IAGOWNOFSA-N 1 2 431.565 5.448 50 0 IKAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c(OC)cc1Cl ZINC000012871712 522661743 /nfs/dbraw/zinc/66/17/43/522661743.db2.gz UIJWFJADHSYZKH-OAQYLSRUSA-N 1 2 448.997 5.066 50 0 IKAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c(OC)cc1Cl ZINC000012871712 522661754 /nfs/dbraw/zinc/66/17/54/522661754.db2.gz UIJWFJADHSYZKH-OAQYLSRUSA-N 1 2 448.997 5.066 50 0 IKAALO COCc1c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)sc2cccc(F)c21 ZINC000021601029 522899425 /nfs/dbraw/zinc/89/94/25/522899425.db2.gz GKOOKGQVAWLIHE-IBGZPJMESA-N 1 2 443.931 5.093 50 0 IKAALO CCn1c(CCc2cccc(NC(=O)Nc3cc(OC)cc(OC)c3)c2)[nH+]c2ccccc21 ZINC000013347702 523183289 /nfs/dbraw/zinc/18/32/89/523183289.db2.gz YTGABAHKBPXORW-UHFFFAOYSA-N 1 2 444.535 5.503 50 0 IKAALO CCn1c(CCc2cccc(NC(=O)Nc3cc(C)ccc3OC)c2)[nH+]c2ccccc21 ZINC000013347711 523183925 /nfs/dbraw/zinc/18/39/25/523183925.db2.gz KNGRMYWJYROVIQ-UHFFFAOYSA-N 1 2 428.536 5.802 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C)Cc2cc(C3CC3)n[nH]2)cc1F ZINC000012433608 523244630 /nfs/dbraw/zinc/24/46/30/523244630.db2.gz CLFJMPWIHJVOJX-UHFFFAOYSA-N 1 2 445.542 5.228 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+](C)Cc2cc(C3CC3)n[nH]2)cc1F ZINC000012433608 523244633 /nfs/dbraw/zinc/24/46/33/523244633.db2.gz CLFJMPWIHJVOJX-UHFFFAOYSA-N 1 2 445.542 5.228 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C)[C@H](C)c2nccs2)cc1F ZINC000012458894 523244775 /nfs/dbraw/zinc/24/47/75/523244775.db2.gz WLHULBBPFQCMJF-QGZVFWFLSA-N 1 2 436.556 5.645 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+](C)[C@H](C)c2nccs2)cc1F ZINC000012458894 523244785 /nfs/dbraw/zinc/24/47/85/523244785.db2.gz WLHULBBPFQCMJF-QGZVFWFLSA-N 1 2 436.556 5.645 50 0 IKAALO CCn1c2ccccc2c(C(=O)CN2CC[NH+](Cc3ccccc3)CC2)c1-c1ccccc1 ZINC000022038465 523271564 /nfs/dbraw/zinc/27/15/64/523271564.db2.gz ZTAWBFGTSYOYIW-UHFFFAOYSA-N 1 2 437.587 5.329 50 0 IKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)N3CCCC3)cc2)[nH+]1 ZINC000036028438 523788037 /nfs/dbraw/zinc/78/80/37/523788037.db2.gz BTIOVRNJLWNXJJ-UHFFFAOYSA-N 1 2 438.641 5.336 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000012567743 523839189 /nfs/dbraw/zinc/83/91/89/523839189.db2.gz TVFWSBMFKDJEAK-SANMLTNESA-N 1 2 440.547 5.001 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000012567743 523839193 /nfs/dbraw/zinc/83/91/93/523839193.db2.gz TVFWSBMFKDJEAK-SANMLTNESA-N 1 2 440.547 5.001 50 0 IKAALO CCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000035889923 523886647 /nfs/dbraw/zinc/88/66/47/523886647.db2.gz DUYGCBRLLGPZPR-UHFFFAOYSA-N 1 2 442.607 5.409 50 0 IKAALO COc1ccc(C[N@H+](Cn2nc(-c3ccccc3Br)[nH]c2=S)C2CC2)cc1 ZINC000012910559 524015557 /nfs/dbraw/zinc/01/55/57/524015557.db2.gz DBHJHROVDSDKBB-UHFFFAOYSA-N 1 2 445.386 5.001 50 0 IKAALO COc1ccc(C[N@@H+](Cn2nc(-c3ccccc3Br)[nH]c2=S)C2CC2)cc1 ZINC000012910559 524015562 /nfs/dbraw/zinc/01/55/62/524015562.db2.gz DBHJHROVDSDKBB-UHFFFAOYSA-N 1 2 445.386 5.001 50 0 IKAALO CCc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3CC)cc2)cc1 ZINC000021664272 524017325 /nfs/dbraw/zinc/01/73/25/524017325.db2.gz LOCCMZSIBXUEJW-UHFFFAOYSA-N 1 2 433.577 5.205 50 0 IKAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccccc3SCc3ccsc3)CC2)cc1 ZINC000022385654 524031143 /nfs/dbraw/zinc/03/11/43/524031143.db2.gz SWXHFGCZJFGTLH-UHFFFAOYSA-N 1 2 438.618 5.007 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889932 524117094 /nfs/dbraw/zinc/11/70/94/524117094.db2.gz SUKVNWVZSQMQSY-UHFFFAOYSA-N 1 2 448.998 5.500 50 0 IKAALO Cc1cccc(-n2c(=O)c3ccccc3nc2SCc2cn3cc(Cl)ccc3[nH+]2)c1C ZINC000012624011 524137504 /nfs/dbraw/zinc/13/75/04/524137504.db2.gz NKUKAAHEEFKIBF-UHFFFAOYSA-N 1 2 446.963 5.596 50 0 IKAALO COc1cccc([C@H]2c3[nH]c4ccccc4c3CC[N@H+]2Cc2ccc(NC(C)=O)cc2)c1 ZINC000020539139 524188758 /nfs/dbraw/zinc/18/87/58/524188758.db2.gz DSQAQLYBYFTLQQ-MHZLTWQESA-N 1 2 425.532 5.283 50 0 IKAALO COc1cccc([C@H]2c3[nH]c4ccccc4c3CC[N@@H+]2Cc2ccc(NC(C)=O)cc2)c1 ZINC000020539139 524188767 /nfs/dbraw/zinc/18/87/67/524188767.db2.gz DSQAQLYBYFTLQQ-MHZLTWQESA-N 1 2 425.532 5.283 50 0 IKAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccc(C4SCCCS4)cc3)n2)C1 ZINC000012753257 524239062 /nfs/dbraw/zinc/23/90/62/524239062.db2.gz LPMFHYFBJPQQBP-OAHLLOKOSA-N 1 2 433.668 5.496 50 0 IKAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccc(C4SCCCS4)cc3)n2)C1 ZINC000012753257 524239074 /nfs/dbraw/zinc/23/90/74/524239074.db2.gz LPMFHYFBJPQQBP-OAHLLOKOSA-N 1 2 433.668 5.496 50 0 IKAALO Cc1ccc(C[N@@H+](CCc2ccccc2)Cn2nc(-c3ccncc3)n(C)c2=S)s1 ZINC000012889064 524417035 /nfs/dbraw/zinc/41/70/35/524417035.db2.gz CZEMBHJSFDGEOX-UHFFFAOYSA-N 1 2 435.622 5.085 50 0 IKAALO Cc1ccc(C[N@H+](CCc2ccccc2)Cn2nc(-c3ccncc3)n(C)c2=S)s1 ZINC000012889064 524417047 /nfs/dbraw/zinc/41/70/47/524417047.db2.gz CZEMBHJSFDGEOX-UHFFFAOYSA-N 1 2 435.622 5.085 50 0 IKAALO COc1ccc(NC(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1OC ZINC000013347765 524578906 /nfs/dbraw/zinc/57/89/06/524578906.db2.gz GTOQRHFAFKUUPI-UHFFFAOYSA-N 1 2 430.508 5.020 50 0 IKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)cc1 ZINC000035769065 524691353 /nfs/dbraw/zinc/69/13/53/524691353.db2.gz IINXPMVOHXSMDU-HXUWFJFHSA-N 1 2 436.644 5.104 50 0 IKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)cc1 ZINC000035769066 524691642 /nfs/dbraw/zinc/69/16/42/524691642.db2.gz IINXPMVOHXSMDU-FQEVSTJZSA-N 1 2 436.644 5.104 50 0 IKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H]3CCCC[C@H]3C)CC2)cc1 ZINC000021159422 524770772 /nfs/dbraw/zinc/77/07/72/524770772.db2.gz WREZRCYBWJXEJV-QPPBQGQZSA-N 1 2 444.623 5.304 50 0 IKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1 ZINC000021159431 524771248 /nfs/dbraw/zinc/77/12/48/524771248.db2.gz WREZRCYBWJXEJV-ZJSXRUAMSA-N 1 2 444.623 5.304 50 0 IKAALO Cc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)c(C)c1 ZINC000020988628 524966084 /nfs/dbraw/zinc/96/60/84/524966084.db2.gz AAFXPQKDNQFBSC-VWLOTQADSA-N 1 2 442.538 5.404 50 0 IKAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@H+](C)Cc1cccc(C(F)(F)F)c1 ZINC000022077939 525037327 /nfs/dbraw/zinc/03/73/27/525037327.db2.gz BAXBPOVWBAIAFP-QFIPXVFZSA-N 1 2 437.469 5.211 50 0 IKAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@@H+](C)Cc1cccc(C(F)(F)F)c1 ZINC000022077939 525037336 /nfs/dbraw/zinc/03/73/36/525037336.db2.gz BAXBPOVWBAIAFP-QFIPXVFZSA-N 1 2 437.469 5.211 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CCCCCC2)CC1 ZINC000021160110 525208913 /nfs/dbraw/zinc/20/89/13/525208913.db2.gz NEYKUDTUNMTFIP-UHFFFAOYSA-N 1 2 444.623 5.448 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H]2CCCC[C@@H]2C)CC1 ZINC000021160260 525211782 /nfs/dbraw/zinc/21/17/82/525211782.db2.gz CHDQZAXXMMTYCL-URXFXBBRSA-N 1 2 444.623 5.304 50 0 IKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)CCC3CCCC3)cc12 ZINC000020532834 525307749 /nfs/dbraw/zinc/30/77/49/525307749.db2.gz DWKPQGKMBZVLMX-UHFFFAOYSA-N 1 2 441.497 7.215 50 0 IKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3cccs3)cc12 ZINC000020532827 525308330 /nfs/dbraw/zinc/30/83/30/525308330.db2.gz ALHYSRWFNFORIA-UHFFFAOYSA-N 1 2 427.451 6.619 50 0 IKAALO Cc1ccc(Nc2c(-c3cc(C(C)C)c(O)c(C(C)C)c3)[nH+]c3ccc(Cl)cn32)c(C)c1 ZINC000035606607 525320033 /nfs/dbraw/zinc/32/00/33/525320033.db2.gz QBHJBFWCVFGFAL-UHFFFAOYSA-N 1 2 448.010 7.968 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc(C)[nH+]2)cc1 ZINC000021795635 525322026 /nfs/dbraw/zinc/32/20/26/525322026.db2.gz NLJOJKDJOVTCFZ-UHFFFAOYSA-N 1 2 442.498 6.364 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)[nH+]c(C)n2)cc1 ZINC000021795635 525322037 /nfs/dbraw/zinc/32/20/37/525322037.db2.gz NLJOJKDJOVTCFZ-UHFFFAOYSA-N 1 2 442.498 6.364 50 0 IKAALO Cc1ccc(Nc2c(-c3ccccc3O)[nH+]c3ccc(Cl)cn32)c(Br)c1 ZINC000035616446 525323773 /nfs/dbraw/zinc/32/37/73/525323773.db2.gz UPNNTMNYOVXEEO-UHFFFAOYSA-N 1 2 428.717 6.175 50 0 IKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805669 525431466 /nfs/dbraw/zinc/43/14/66/525431466.db2.gz AGYIISUNCMHFGC-AREMUKBSSA-N 1 2 433.515 5.720 50 0 IKAALO Cc1cccn2cc(CSc3nnc(-c4ccccc4)n3-c3ccc(C)c(C)c3)[nH+]c12 ZINC000012659285 525474730 /nfs/dbraw/zinc/47/47/30/525474730.db2.gz OOMNGXDXWHUMNV-UHFFFAOYSA-N 1 2 425.561 5.800 50 0 IKAALO Cc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2c(C)cc(C)cc2C)CC(C)C)cc1 ZINC000035979894 525514082 /nfs/dbraw/zinc/51/40/82/525514082.db2.gz IUPZHHNCIHABJD-UHFFFAOYSA-N 1 2 439.625 5.012 50 0 IKAALO C[C@H]([NH2+][C@H](c1nnc(-c2ccccc2)o1)c1ccc(Br)cc1)c1ccccc1 ZINC000021367025 525599640 /nfs/dbraw/zinc/59/96/40/525599640.db2.gz PSSFRUUBWKMUPP-KKSFZXQISA-N 1 2 434.337 5.939 50 0 IKAALO C[C@@H]([NH2+][C@H](c1nnc(-c2ccccc2)o1)c1ccc(Br)cc1)c1ccccc1 ZINC000021367018 525672678 /nfs/dbraw/zinc/67/26/78/525672678.db2.gz PSSFRUUBWKMUPP-IERDGZPVSA-N 1 2 434.337 5.939 50 0 IKAALO Cc1ccc([C@@H](NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)c2cccs2)cc1 ZINC000012797253 525768229 /nfs/dbraw/zinc/76/82/29/525768229.db2.gz YXCSJRYPCIVNJA-GBXCKJPGSA-N 1 2 440.634 5.005 50 0 IKAALO Cc1ccc([C@@H](NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)c2cccs2)cc1 ZINC000012797253 525768233 /nfs/dbraw/zinc/76/82/33/525768233.db2.gz YXCSJRYPCIVNJA-GBXCKJPGSA-N 1 2 440.634 5.005 50 0 IKAALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)Nc4ccc(F)c(Cl)c4)CC3)cn2)cc1C ZINC000035403502 525907202 /nfs/dbraw/zinc/90/72/02/525907202.db2.gz ICSQXMBQXAEORB-UHFFFAOYSA-N 1 2 438.934 5.009 50 0 IKAALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)Nc4ccc(F)c(Cl)c4)CC3)cn2)cc1C ZINC000035403502 525907206 /nfs/dbraw/zinc/90/72/06/525907206.db2.gz ICSQXMBQXAEORB-UHFFFAOYSA-N 1 2 438.934 5.009 50 0 IKAALO Cc1c2cc3c(c(C)c2oc(=O)c1Cc1ccccc1)OC[N@@H+](C[C@H](C)c1ccccc1)C3 ZINC000020610385 525961998 /nfs/dbraw/zinc/96/19/98/525961998.db2.gz JZRGADSHALLJLX-IBGZPJMESA-N 1 2 439.555 5.956 50 0 biogenic IKAALO Cc1c2cc3c(c(C)c2oc(=O)c1Cc1ccccc1)OC[N@H+](C[C@H](C)c1ccccc1)C3 ZINC000020610385 525962004 /nfs/dbraw/zinc/96/20/04/525962004.db2.gz JZRGADSHALLJLX-IBGZPJMESA-N 1 2 439.555 5.956 50 0 biogenic IKAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl ZINC000012781984 526006019 /nfs/dbraw/zinc/00/60/19/526006019.db2.gz VSLYOKLCCCSMNH-GFCCVEGCSA-N 1 2 444.347 5.242 50 0 IKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2cccc(C(F)(F)F)c2)CC2CC2)cc1 ZINC000035979952 526077330 /nfs/dbraw/zinc/07/73/30/526077330.db2.gz RTWJNDKZRFFHKC-UHFFFAOYSA-N 1 2 427.470 5.311 50 0 IKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(C(F)(F)F)cc2)CC(C)C)cc1 ZINC000035981294 526077416 /nfs/dbraw/zinc/07/74/16/526077416.db2.gz LGXNPFKPHXBKOS-UHFFFAOYSA-N 1 2 429.486 5.557 50 0 IKAALO C[C@@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012792207 526178766 /nfs/dbraw/zinc/17/87/66/526178766.db2.gz BAXNSWBRCMGPNG-NSHDSACASA-N 1 2 434.348 5.744 50 0 IKAALO C[C@@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012792207 526178773 /nfs/dbraw/zinc/17/87/73/526178773.db2.gz BAXNSWBRCMGPNG-NSHDSACASA-N 1 2 434.348 5.744 50 0 IKAALO C[C@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012792202 526183182 /nfs/dbraw/zinc/18/31/82/526183182.db2.gz BAXNSWBRCMGPNG-LLVKDONJSA-N 1 2 434.348 5.744 50 0 IKAALO C[C@H](c1nc(=O)c2c(-c3ccco3)csc2[nH]1)[N@@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012792202 526183192 /nfs/dbraw/zinc/18/31/92/526183192.db2.gz BAXNSWBRCMGPNG-LLVKDONJSA-N 1 2 434.348 5.744 50 0 IKAALO Fc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)cc1 ZINC000021538438 526352322 /nfs/dbraw/zinc/35/23/22/526352322.db2.gz ZLLMPZAXPGYDKT-QHCPKHFHSA-N 1 2 448.929 5.441 50 0 IKAALO S=c1n(C[NH+]2CCC(Cc3ccccc3)CC2)nc(-c2ccncc2)n1Cc1ccco1 ZINC000012762503 526388994 /nfs/dbraw/zinc/38/89/94/526388994.db2.gz HPTCFDBSORNGGL-UHFFFAOYSA-N 1 2 445.592 5.030 50 0 IKAALO Cc1noc(C)c1CSc1ccccc1C(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000016684965 526527831 /nfs/dbraw/zinc/52/78/31/526527831.db2.gz KAJGHGQZMALQBY-MRXNPFEDSA-N 1 2 432.549 5.260 50 0 IKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1cccc(Cl)c1)C1CCCCC1 ZINC000035973216 526675137 /nfs/dbraw/zinc/67/51/37/526675137.db2.gz YGCUISRRECCCIV-UHFFFAOYSA-N 1 2 442.390 6.213 50 0 IKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(F)cc1)C1CCCCC1 ZINC000035979564 526675421 /nfs/dbraw/zinc/67/54/21/526675421.db2.gz BJEJWCIFZRTNSR-UHFFFAOYSA-N 1 2 425.935 5.699 50 0 IKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1cccc(Cl)c1)C[C@@H]1CCCO1 ZINC000035973170 526675789 /nfs/dbraw/zinc/67/57/89/526675789.db2.gz KDDISYPJKRYLTN-NRFANRHFSA-N 1 2 444.362 5.060 50 0 IKAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nc(C[N@H+]4CCC[C@H](C)C4)cs3)c12 ZINC000012770954 526677421 /nfs/dbraw/zinc/67/74/21/526677421.db2.gz RCEJYUMOKSTNNI-HNNXBMFYSA-N 1 2 447.564 5.139 50 0 IKAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nc(C[N@@H+]4CCC[C@H](C)C4)cs3)c12 ZINC000012770954 526677426 /nfs/dbraw/zinc/67/74/26/526677426.db2.gz RCEJYUMOKSTNNI-HNNXBMFYSA-N 1 2 447.564 5.139 50 0 IKAALO O=C(c1ccccc1F)N(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)CC1CC1 ZINC000035979822 526803694 /nfs/dbraw/zinc/80/36/94/526803694.db2.gz YJFACHSNNFTUHW-UHFFFAOYSA-N 1 2 432.326 5.430 50 0 IKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2cn3cccc(C)c3[nH+]2)cc1 ZINC000012292899 526850868 /nfs/dbraw/zinc/85/08/68/526850868.db2.gz PTCNDXKWENBYIM-UHFFFAOYSA-N 1 2 442.906 6.179 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(SCc3nc(-c4ccccc4)no3)c2c1C ZINC000040067239 526890619 /nfs/dbraw/zinc/89/06/19/526890619.db2.gz QSIZHNLXDLDUEI-UHFFFAOYSA-N 1 2 437.594 5.246 50 0 IKAALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Sc3n[nH]c(-c4ccccc4)n3)c2c1C ZINC000012740759 526890774 /nfs/dbraw/zinc/89/07/74/526890774.db2.gz KUCDAVZCAZNHAD-UHFFFAOYSA-N 1 2 436.610 5.230 50 0 IKAALO Cc1nc(COc2ccc(C)cc2)sc1C(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012548237 526905748 /nfs/dbraw/zinc/90/57/48/526905748.db2.gz FPGMCWKYKXCFGY-QGZVFWFLSA-N 1 2 432.549 5.016 50 0 IKAALO Cc1nc(COc2ccc(C)cc2)sc1C(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012548238 526906051 /nfs/dbraw/zinc/90/60/51/526906051.db2.gz FPGMCWKYKXCFGY-KRWDZBQOSA-N 1 2 432.549 5.016 50 0 IKAALO Clc1ccc(CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)c(Cl)c1 ZINC000022672973 526953056 /nfs/dbraw/zinc/95/30/56/526953056.db2.gz NPAZTHDKPWLEID-UHFFFAOYSA-N 1 2 433.408 5.521 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000021357412 527050679 /nfs/dbraw/zinc/05/06/79/527050679.db2.gz TXFYVARKYDAEPA-UHFFFAOYSA-N 1 2 445.588 5.038 50 0 IKAALO O=C(Cc1c(Cl)cccc1Cl)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000012599939 527196977 /nfs/dbraw/zinc/19/69/77/527196977.db2.gz WEIBEQQYRBYFDY-UHFFFAOYSA-N 1 2 432.376 5.189 50 0 IKAALO O=C(Cc1c(Cl)cccc1Cl)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000012599939 527196986 /nfs/dbraw/zinc/19/69/86/527196986.db2.gz WEIBEQQYRBYFDY-UHFFFAOYSA-N 1 2 432.376 5.189 50 0 IKAALO O=C(Cc1c[nH]c2ccccc12)N1CCC(n2c3ccc(F)cc3[nH+]c2C2CCC2)CC1 ZINC000012151069 527201603 /nfs/dbraw/zinc/20/16/03/527201603.db2.gz PETQJIWVAUWKBA-UHFFFAOYSA-N 1 2 430.527 5.330 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1 ZINC000022749859 527453170 /nfs/dbraw/zinc/45/31/70/527453170.db2.gz MPZSBFVFORCDFU-FQEVSTJZSA-N 1 2 425.916 5.461 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(OCc2ccc(F)cc2)c1)c1ccc(Cl)cc1 ZINC000022749871 527465450 /nfs/dbraw/zinc/46/54/50/527465450.db2.gz JXCUJAQFOMGOEZ-HSZRJFAPSA-N 1 2 449.913 5.311 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccccn1)CCCC2)c1ccccc1 ZINC000035476867 527541286 /nfs/dbraw/zinc/54/12/86/527541286.db2.gz ZRQJTCKEHSCTLK-DEOSSOPVSA-N 1 2 440.572 5.871 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1cccnc1)CCCC2)c1ccccc1 ZINC000035476871 527541301 /nfs/dbraw/zinc/54/13/01/527541301.db2.gz PBOUHKQQPPWYAQ-DEOSSOPVSA-N 1 2 440.572 5.871 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccsc1)CCCC2)c1ccccc1 ZINC000035476878 527541914 /nfs/dbraw/zinc/54/19/14/527541914.db2.gz QLFPZOHRGRUPPF-HSZRJFAPSA-N 1 2 445.613 6.537 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+](C)[C@@H](C)c1ccc(Cl)cc1Cl ZINC000040063185 527544537 /nfs/dbraw/zinc/54/45/37/527544537.db2.gz SPTGZUPRBPYPCG-HNNXBMFYSA-N 1 2 431.367 5.427 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+](C)[C@@H](C)c1ccc(Cl)cc1Cl ZINC000040063185 527544542 /nfs/dbraw/zinc/54/45/42/527544542.db2.gz SPTGZUPRBPYPCG-HNNXBMFYSA-N 1 2 431.367 5.427 50 0 IKAALO OCCn1c(C[N@@H+]2CCCC[C@@H]2c2nc3ccccc3s2)nc2ccc(Cl)cc21 ZINC000012559632 527576256 /nfs/dbraw/zinc/57/62/56/527576256.db2.gz CWHDDMBDIYCBQE-GOSISDBHSA-N 1 2 426.973 5.019 50 0 IKAALO OCCn1c(C[N@H+]2CCCC[C@@H]2c2nc3ccccc3s2)nc2ccc(Cl)cc21 ZINC000012559632 527576263 /nfs/dbraw/zinc/57/62/63/527576263.db2.gz CWHDDMBDIYCBQE-GOSISDBHSA-N 1 2 426.973 5.019 50 0 IKAALO CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000000632216 555515262 /nfs/dbraw/zinc/51/52/62/555515262.db2.gz TYVUEUZZWYGLLQ-VXKWHMMOSA-N 1 2 430.558 5.274 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)cc1 ZINC000001078638 555625285 /nfs/dbraw/zinc/62/52/85/555625285.db2.gz KEVTXOLMSYCBJI-UHFFFAOYSA-N 1 2 433.943 5.481 50 0 IKAALO CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001080761 555625894 /nfs/dbraw/zinc/62/58/94/555625894.db2.gz RMNYILGLPJMBOM-HSZRJFAPSA-N 1 2 426.545 5.686 50 0 IKAALO CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccc(F)cc2)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177884 555752713 /nfs/dbraw/zinc/75/27/13/555752713.db2.gz AGERXIFICRQMOZ-HHHXNRCGSA-N 1 2 442.538 5.662 50 0 IKAALO CC(=O)C1=NN(c2ccc(C)cc2)[C@@H](c2ccc(F)cc2)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177883 555752814 /nfs/dbraw/zinc/75/28/14/555752814.db2.gz AGERXIFICRQMOZ-MHZLTWQESA-N 1 2 442.538 5.662 50 0 IKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1ccccc1Cl ZINC000002253759 555762522 /nfs/dbraw/zinc/76/25/22/555762522.db2.gz NGXMDLYUDFURFW-GOTSBHOMSA-N 1 2 430.870 5.283 50 0 IKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@@H]2c1ccccc1Cl ZINC000002253762 555762577 /nfs/dbraw/zinc/76/25/77/555762577.db2.gz NGXMDLYUDFURFW-DHIUTWEWSA-N 1 2 430.870 5.283 50 0 IKAALO Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002409537 555776653 /nfs/dbraw/zinc/77/66/53/555776653.db2.gz XKPWTXRMDNWYDW-LEWJYISDSA-N 1 2 436.899 5.345 50 0 IKAALO Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002409536 555776709 /nfs/dbraw/zinc/77/67/09/555776709.db2.gz XKPWTXRMDNWYDW-RTWAWAEBSA-N 1 2 436.899 5.345 50 0 IKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)s1 ZINC000034670258 555792749 /nfs/dbraw/zinc/79/27/49/555792749.db2.gz STUDESDCZUNZRY-UHFFFAOYSA-N 1 2 445.629 5.630 50 0 IKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)s1 ZINC000034670258 555792751 /nfs/dbraw/zinc/79/27/51/555792751.db2.gz STUDESDCZUNZRY-UHFFFAOYSA-N 1 2 445.629 5.630 50 0 IKAALO CC(C)(C)c1cc(C(=O)Cn2c3ccccc3[nH+]c2NCCCO)cc(C(C)(C)C)c1O ZINC000002900414 555860610 /nfs/dbraw/zinc/86/06/10/555860610.db2.gz ROGJGRWIJLMESO-UHFFFAOYSA-N 1 2 437.584 5.014 50 0 IKAALO Cc1ccc(F)c(C[N@@H+]2CCc3nc(N4CCCC4)nc(Oc4ccccc4C)c3C2)c1 ZINC000034755515 555900401 /nfs/dbraw/zinc/90/04/01/555900401.db2.gz FNRSQOHLKCCJMQ-UHFFFAOYSA-N 1 2 432.543 5.183 50 0 IKAALO Cc1ccc(F)c(C[N@H+]2CCc3nc(N4CCCC4)nc(Oc4ccccc4C)c3C2)c1 ZINC000034755515 555900404 /nfs/dbraw/zinc/90/04/04/555900404.db2.gz FNRSQOHLKCCJMQ-UHFFFAOYSA-N 1 2 432.543 5.183 50 0 IKAALO CC1CCN(c2nc3c(c(Oc4ccccc4F)n2)C[N@H+](Cc2cccs2)CC3)CC1 ZINC000034755713 555900837 /nfs/dbraw/zinc/90/08/37/555900837.db2.gz WLVXULPWWRKBQZ-UHFFFAOYSA-N 1 2 438.572 5.264 50 0 IKAALO CC1CCN(c2nc3c(c(Oc4ccccc4F)n2)C[N@@H+](Cc2cccs2)CC3)CC1 ZINC000034755713 555900839 /nfs/dbraw/zinc/90/08/39/555900839.db2.gz WLVXULPWWRKBQZ-UHFFFAOYSA-N 1 2 438.572 5.264 50 0 IKAALO CC1CCN(c2nc3c(c(Oc4ccccc4F)n2)C[N@H+](Cc2ccsc2)CC3)CC1 ZINC000034756009 555901052 /nfs/dbraw/zinc/90/10/52/555901052.db2.gz CKLSMMZEQLGBGK-UHFFFAOYSA-N 1 2 438.572 5.264 50 0 IKAALO CC1CCN(c2nc3c(c(Oc4ccccc4F)n2)C[N@@H+](Cc2ccsc2)CC3)CC1 ZINC000034756009 555901054 /nfs/dbraw/zinc/90/10/54/555901054.db2.gz CKLSMMZEQLGBGK-UHFFFAOYSA-N 1 2 438.572 5.264 50 0 IKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccsc2)CC3)cc1F ZINC000034755797 555901196 /nfs/dbraw/zinc/90/11/96/555901196.db2.gz UOQQNASQFGBJDE-UHFFFAOYSA-N 1 2 442.535 5.157 50 0 IKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccsc2)CC3)cc1F ZINC000034755797 555901199 /nfs/dbraw/zinc/90/11/99/555901199.db2.gz UOQQNASQFGBJDE-UHFFFAOYSA-N 1 2 442.535 5.157 50 0 IKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3CC3CCCCC3)CC2)cc1 ZINC000034906506 555920315 /nfs/dbraw/zinc/92/03/15/555920315.db2.gz MPQZSPJKKSUYJQ-UHFFFAOYSA-N 1 2 430.596 5.780 50 0 IKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1)c1ccccc1 ZINC000034906512 555920532 /nfs/dbraw/zinc/92/05/32/555920532.db2.gz XJLVEDBPABPTQW-OAQYLSRUSA-N 1 2 444.623 5.710 50 0 IKAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000034907109 555920581 /nfs/dbraw/zinc/92/05/81/555920581.db2.gz ZLBFFAHVIYUDNP-UHFFFAOYSA-N 1 2 430.474 5.035 50 0 IKAALO CCCn1c2ccccc2[nH+]c1N1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000034907175 555920698 /nfs/dbraw/zinc/92/06/98/555920698.db2.gz FDDIEEYHITUKBG-UHFFFAOYSA-N 1 2 431.367 5.152 50 0 IKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915541 555930307 /nfs/dbraw/zinc/93/03/07/555930307.db2.gz ZFYPMKXUYNFRPP-AREMUKBSSA-N 1 2 448.994 5.364 50 0 IKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915540 555930369 /nfs/dbraw/zinc/93/03/69/555930369.db2.gz ZFYPMKXUYNFRPP-SANMLTNESA-N 1 2 448.994 5.364 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)ccc2[nH+]1 ZINC000004757361 556009778 /nfs/dbraw/zinc/00/97/78/556009778.db2.gz LQQXRZZZECKLBL-HNNXBMFYSA-N 1 2 446.378 6.102 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)c3cc(Br)ccc3Cl)ccc2[nH+]1 ZINC000004757334 556009814 /nfs/dbraw/zinc/00/98/14/556009814.db2.gz BPOHUKMTHHMIIK-UHFFFAOYSA-N 1 2 446.776 6.058 50 0 IKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1 ZINC000008385077 556160828 /nfs/dbraw/zinc/16/08/28/556160828.db2.gz GZIJERBGZJUSKF-QFIPXVFZSA-N 1 2 433.533 5.815 50 0 IKAALO CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000009288255 556272759 /nfs/dbraw/zinc/27/27/59/556272759.db2.gz KQQSFLIRQBFRIC-JOCHJYFZSA-N 1 2 432.886 5.756 50 0 IKAALO Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000013713280 556285421 /nfs/dbraw/zinc/28/54/21/556285421.db2.gz VWQIASPGQISLOM-GOTSBHOMSA-N 1 2 448.860 5.422 50 0 IKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cccc3ccccc32)cc1 ZINC000013732372 556296051 /nfs/dbraw/zinc/29/60/51/556296051.db2.gz REIPHDPTXZQDSN-UHFFFAOYSA-N 1 2 433.621 5.070 50 0 IKAALO S=c1n(C[N@@H+]2CC[C@@H](c3ccccc3)C2)nc(COc2ccccc2)n1-c1ccccc1 ZINC000009614323 556303592 /nfs/dbraw/zinc/30/35/92/556303592.db2.gz KXMAZWIKBGZDDL-JOCHJYFZSA-N 1 2 442.588 5.429 50 0 IKAALO S=c1n(C[N@H+]2CC[C@@H](c3ccccc3)C2)nc(COc2ccccc2)n1-c1ccccc1 ZINC000009614323 556303599 /nfs/dbraw/zinc/30/35/99/556303599.db2.gz KXMAZWIKBGZDDL-JOCHJYFZSA-N 1 2 442.588 5.429 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(C)c4OC)cc3n2)cc1 ZINC000009805555 556309428 /nfs/dbraw/zinc/30/94/28/556309428.db2.gz IBTKFKNYHFDQMZ-UHFFFAOYSA-N 1 2 443.551 5.144 50 0 IKAALO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(C)cc2)cc1 ZINC000010060181 556324348 /nfs/dbraw/zinc/32/43/48/556324348.db2.gz HUKQQKNFGQFDTI-RUZDIDTESA-N 1 2 438.531 5.671 50 0 IKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000010060180 556324495 /nfs/dbraw/zinc/32/44/95/556324495.db2.gz QPBADGMFHNMSAE-HSZRJFAPSA-N 1 2 428.467 5.112 50 0 IKAALO CCn1ccnc1C[N@H+](C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000011819299 556361604 /nfs/dbraw/zinc/36/16/04/556361604.db2.gz XNIQDSYTLKCDQN-UHFFFAOYSA-N 1 2 425.536 5.193 50 0 IKAALO CCn1ccnc1C[N@@H+](C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000011819299 556361606 /nfs/dbraw/zinc/36/16/06/556361606.db2.gz XNIQDSYTLKCDQN-UHFFFAOYSA-N 1 2 425.536 5.193 50 0 IKAALO CCn1cc[nH+]c1CN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000011819299 556361607 /nfs/dbraw/zinc/36/16/07/556361607.db2.gz XNIQDSYTLKCDQN-UHFFFAOYSA-N 1 2 425.536 5.193 50 0 IKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1ccccc1 ZINC000014094923 556366900 /nfs/dbraw/zinc/36/69/00/556366900.db2.gz GRMMDWILOIKYQZ-SFHVURJKSA-N 1 2 448.617 5.817 50 0 IKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1ccccc1 ZINC000014094923 556366903 /nfs/dbraw/zinc/36/69/03/556366903.db2.gz GRMMDWILOIKYQZ-SFHVURJKSA-N 1 2 448.617 5.817 50 0 IKAALO O=C(c1oc2ccccc2c1COc1ccccc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000014138995 556376238 /nfs/dbraw/zinc/37/62/38/556376238.db2.gz NITAEBCLQDBADI-UHFFFAOYSA-N 1 2 432.545 5.031 50 0 IKAALO CC1(C)CC2(CCCCC2)N2C(=O)[C@@]3([NH2+]CCc4c5ccccc5[nH]c43)c3cccc1c32 ZINC000014162411 556378716 /nfs/dbraw/zinc/37/87/16/556378716.db2.gz JFCNLEUEUKFFGN-MUUNZHRXSA-N 1 2 425.576 5.288 50 0 IKAALO CC[C@H](C)[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2ccccc2nc1Cl ZINC000013029076 556441909 /nfs/dbraw/zinc/44/19/09/556441909.db2.gz NWMNJUMUNJOGTE-HNNXBMFYSA-N 1 2 449.904 6.146 50 0 IKAALO CC[C@H](C)[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2ccccc2nc1Cl ZINC000013029076 556441912 /nfs/dbraw/zinc/44/19/12/556441912.db2.gz NWMNJUMUNJOGTE-HNNXBMFYSA-N 1 2 449.904 6.146 50 0 IKAALO Cc1cc(C)c2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)cc(=O)c2c1 ZINC000028288313 556448240 /nfs/dbraw/zinc/44/82/40/556448240.db2.gz BVYCBHTZTUDDOH-NRFANRHFSA-N 1 2 438.955 5.020 50 0 IKAALO C[N@@H+](Cc1ccccc1)Cn1nc(-c2ccccc2Cl)n(-c2ccccc2F)c1=S ZINC000013063492 556452017 /nfs/dbraw/zinc/45/20/17/556452017.db2.gz GKYRUMOIZIEHBV-UHFFFAOYSA-N 1 2 438.959 5.952 50 0 IKAALO C[N@H+](Cc1ccccc1)Cn1nc(-c2ccccc2Cl)n(-c2ccccc2F)c1=S ZINC000013063492 556452020 /nfs/dbraw/zinc/45/20/20/556452020.db2.gz GKYRUMOIZIEHBV-UHFFFAOYSA-N 1 2 438.959 5.952 50 0 IKAALO C[C@@H]1CCC[N@H+](Cn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)C1 ZINC000013063528 556452080 /nfs/dbraw/zinc/45/20/80/556452080.db2.gz UICYCVNVCRPXPA-QGZVFWFLSA-N 1 2 428.989 5.325 50 0 IKAALO C[C@@H]1CCC[N@@H+](Cn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)C1 ZINC000013063528 556452082 /nfs/dbraw/zinc/45/20/82/556452082.db2.gz UICYCVNVCRPXPA-QGZVFWFLSA-N 1 2 428.989 5.325 50 0 IKAALO CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1OC ZINC000013063513 556452115 /nfs/dbraw/zinc/45/21/15/556452115.db2.gz ORAJEGJTWIOVIY-UHFFFAOYSA-N 1 2 445.563 5.292 50 0 IKAALO CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1OC ZINC000013063513 556452119 /nfs/dbraw/zinc/45/21/19/556452119.db2.gz ORAJEGJTWIOVIY-UHFFFAOYSA-N 1 2 445.563 5.292 50 0 IKAALO Cc1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013070141 556453195 /nfs/dbraw/zinc/45/31/95/556453195.db2.gz OMWDMFGJAZLENL-UHFFFAOYSA-N 1 2 449.023 6.181 50 0 IKAALO Cc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013070141 556453199 /nfs/dbraw/zinc/45/31/99/556453199.db2.gz OMWDMFGJAZLENL-UHFFFAOYSA-N 1 2 449.023 6.181 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)cc1)Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1 ZINC000013070713 556453417 /nfs/dbraw/zinc/45/34/17/556453417.db2.gz RCUMVGVMTIVTRY-UHFFFAOYSA-N 1 2 430.360 5.590 50 0 IKAALO C[N@H+](Cc1ccc(Cl)cc1)Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1 ZINC000013070713 556453421 /nfs/dbraw/zinc/45/34/21/556453421.db2.gz RCUMVGVMTIVTRY-UHFFFAOYSA-N 1 2 430.360 5.590 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)c1=S ZINC000013071816 556453772 /nfs/dbraw/zinc/45/37/72/556453772.db2.gz AWGRFAHOYQYNSJ-RDJZCZTQSA-N 1 2 445.683 5.465 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)c1=S ZINC000013071816 556453776 /nfs/dbraw/zinc/45/37/76/556453776.db2.gz AWGRFAHOYQYNSJ-RDJZCZTQSA-N 1 2 445.683 5.465 50 0 IKAALO CC(C)n1c(=S)n(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013071828 556453785 /nfs/dbraw/zinc/45/37/85/556453785.db2.gz RWGDUDCBAGTJRV-KXBFYZLASA-N 1 2 439.456 6.581 50 0 IKAALO CC(C)n1c(=S)n(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013071828 556453787 /nfs/dbraw/zinc/45/37/87/556453787.db2.gz RWGDUDCBAGTJRV-KXBFYZLASA-N 1 2 439.456 6.581 50 0 IKAALO C[N@@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S ZINC000013073519 556454317 /nfs/dbraw/zinc/45/43/17/556454317.db2.gz MUETZKNZKLLQTA-UHFFFAOYSA-N 1 2 432.593 6.050 50 0 IKAALO C[N@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S ZINC000013073519 556454321 /nfs/dbraw/zinc/45/43/21/556454321.db2.gz MUETZKNZKLLQTA-UHFFFAOYSA-N 1 2 432.593 6.050 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CC[C@H]3CCCC[C@@H]3C2)c1=S ZINC000013097677 556458536 /nfs/dbraw/zinc/45/85/36/556458536.db2.gz KEKJUJKNCITDAD-HZPDHXFCSA-N 1 2 445.683 5.323 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CC[C@H]3CCCC[C@@H]3C2)c1=S ZINC000013097677 556458538 /nfs/dbraw/zinc/45/85/38/556458538.db2.gz KEKJUJKNCITDAD-HZPDHXFCSA-N 1 2 445.683 5.323 50 0 IKAALO c1csc([C@@H]2CCCC[N@H+]2Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000014970179 556466696 /nfs/dbraw/zinc/46/66/96/556466696.db2.gz DZZMWABRVAOLHO-NRFANRHFSA-N 1 2 444.560 5.452 50 0 IKAALO c1csc([C@@H]2CCCC[N@@H+]2Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000014970179 556466701 /nfs/dbraw/zinc/46/67/01/556466701.db2.gz DZZMWABRVAOLHO-NRFANRHFSA-N 1 2 444.560 5.452 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@H]2c2nccs2)c(F)c1 ZINC000014973838 556467780 /nfs/dbraw/zinc/46/77/80/556467780.db2.gz UTPCZILJLAFYDS-QFIPXVFZSA-N 1 2 434.540 5.481 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+]2CCC[C@H]2c2nccs2)c(F)c1 ZINC000014973838 556467781 /nfs/dbraw/zinc/46/77/81/556467781.db2.gz UTPCZILJLAFYDS-QFIPXVFZSA-N 1 2 434.540 5.481 50 0 IKAALO Cc1ccc(-n2cc(C[N@H+](C)Cc3nnc(-c4ccccc4)o3)c(-c3cccc(C)c3)n2)cc1 ZINC000014976529 556468796 /nfs/dbraw/zinc/46/87/96/556468796.db2.gz XTNMLBCHOYORIR-UHFFFAOYSA-N 1 2 449.558 5.838 50 0 IKAALO Cc1ccc(-n2cc(C[N@@H+](C)Cc3nnc(-c4ccccc4)o3)c(-c3cccc(C)c3)n2)cc1 ZINC000014976529 556468799 /nfs/dbraw/zinc/46/87/99/556468799.db2.gz XTNMLBCHOYORIR-UHFFFAOYSA-N 1 2 449.558 5.838 50 0 IKAALO Cn1cc([C@H](c2cccc(F)c2)[N@H+](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1 ZINC000072282606 556472569 /nfs/dbraw/zinc/47/25/69/556472569.db2.gz MMDXOYKXQOMCDQ-SANMLTNESA-N 1 2 444.510 5.011 50 0 IKAALO Cn1cc([C@H](c2cccc(F)c2)[N@@H+](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1 ZINC000072282606 556472572 /nfs/dbraw/zinc/47/25/72/556472572.db2.gz MMDXOYKXQOMCDQ-SANMLTNESA-N 1 2 444.510 5.011 50 0 IKAALO O=C(c1ccccc1CSc1nc2ccccc2o1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000030027765 556489623 /nfs/dbraw/zinc/48/96/23/556489623.db2.gz KCULMQKMPRJXCE-UHFFFAOYSA-N 1 2 449.601 5.140 50 0 IKAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000013148892 556490388 /nfs/dbraw/zinc/49/03/88/556490388.db2.gz XWSAAHDADVTYLG-UHFFFAOYSA-N 1 2 426.545 5.823 50 0 IKAALO COc1ccc(C[N@H+](Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)C2CC2)cc1 ZINC000013164557 556496744 /nfs/dbraw/zinc/49/67/44/556496744.db2.gz MMQZWFQNZCLAAM-UHFFFAOYSA-N 1 2 445.588 5.442 50 0 IKAALO COc1ccc(C[N@@H+](Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)C2CC2)cc1 ZINC000013164557 556496747 /nfs/dbraw/zinc/49/67/47/556496747.db2.gz MMQZWFQNZCLAAM-UHFFFAOYSA-N 1 2 445.588 5.442 50 0 IKAALO S=c1n(C[N@H+](CCc2ccccc2)Cc2cccs2)nc(-c2cccnc2)n1C1CC1 ZINC000072293261 556505880 /nfs/dbraw/zinc/50/58/80/556505880.db2.gz OKOZILLHSHAFJE-UHFFFAOYSA-N 1 2 447.633 5.575 50 0 IKAALO S=c1n(C[N@@H+](CCc2ccccc2)Cc2cccs2)nc(-c2cccnc2)n1C1CC1 ZINC000072293261 556505882 /nfs/dbraw/zinc/50/58/82/556505882.db2.gz OKOZILLHSHAFJE-UHFFFAOYSA-N 1 2 447.633 5.575 50 0 IKAALO CCOC(=O)c1ccc(Nc2c(-c3ccc(O)c(OC)c3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000015414399 556526895 /nfs/dbraw/zinc/52/68/95/556526895.db2.gz RSASIJNSUPTHCI-UHFFFAOYSA-N 1 2 437.883 5.289 50 0 IKAALO C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)[N@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000011088103 556537386 /nfs/dbraw/zinc/53/73/86/556537386.db2.gz COYXKENZRWYIDL-KRWDZBQOSA-N 1 2 446.938 5.835 50 0 IKAALO C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)[N@@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000011088103 556537390 /nfs/dbraw/zinc/53/73/90/556537390.db2.gz COYXKENZRWYIDL-KRWDZBQOSA-N 1 2 446.938 5.835 50 0 IKAALO O=C(c1ccccc1CSc1nc2ccccc2o1)N1CC[NH+](Cc2cccs2)CC1 ZINC000032722543 556547987 /nfs/dbraw/zinc/54/79/87/556547987.db2.gz VEXBLFDPTHJETR-UHFFFAOYSA-N 1 2 449.601 5.140 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1OCC ZINC000032960858 556571148 /nfs/dbraw/zinc/57/11/48/556571148.db2.gz XYXMGEQEAOLRBA-UHFFFAOYSA-N 1 2 443.547 5.408 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc1OCC ZINC000032960678 556571554 /nfs/dbraw/zinc/57/15/54/556571554.db2.gz QMRVRSZKMCYDFW-UHFFFAOYSA-N 1 2 429.520 5.398 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc(CCc3[nH]c4ccc(C)cc4[nH+]3)cc2)cc1OCC ZINC000032960969 556571838 /nfs/dbraw/zinc/57/18/38/556571838.db2.gz BAGZZBLCLCJGIG-UHFFFAOYSA-N 1 2 443.547 5.706 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc(CCc3[nH]c4cc(C)ccc4[nH+]3)cc2)cc1OCC ZINC000032960969 556571841 /nfs/dbraw/zinc/57/18/41/556571841.db2.gz BAGZZBLCLCJGIG-UHFFFAOYSA-N 1 2 443.547 5.706 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(C2SCCCS2)cc1)c1ccc(Cl)cc1 ZINC000016262751 556595183 /nfs/dbraw/zinc/59/51/83/556595183.db2.gz VKPLTQFOOHUVPY-LJQANCHMSA-N 1 2 444.025 5.462 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C)C(=O)N(C)Cc3ccccc3)c2cc1C ZINC000037397554 556602882 /nfs/dbraw/zinc/60/28/82/556602882.db2.gz BGZRDJUIXOLFSE-FQEVSTJZSA-N 1 2 429.539 5.603 50 0 IKAALO CCC[C@H](C(=O)NCc1ccco1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397232 556602977 /nfs/dbraw/zinc/60/29/77/556602977.db2.gz UURDOWSAWCANKS-HSZRJFAPSA-N 1 2 433.527 5.634 50 0 IKAALO COc1ccc(NC(=O)[C@H](C)n2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037397372 556602986 /nfs/dbraw/zinc/60/29/86/556602986.db2.gz MEBVOZHQUULWRK-SFHVURJKSA-N 1 2 431.511 5.591 50 0 IKAALO S=c1n(C[NH+]2CCC(c3ccccc3)CC2)nc(-c2ccccc2)n1-c1ccccc1 ZINC000016493521 556612716 /nfs/dbraw/zinc/61/27/16/556612716.db2.gz JPEWJYIHZACCIL-UHFFFAOYSA-N 1 2 426.589 5.907 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1cccnc1)CCCC2)c1ccco1 ZINC000038547405 556614319 /nfs/dbraw/zinc/61/43/19/556614319.db2.gz NYLQLSWELHECOL-QFIPXVFZSA-N 1 2 430.533 5.464 50 0 IKAALO CSc1ccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)cc1 ZINC000038550577 556614329 /nfs/dbraw/zinc/61/43/29/556614329.db2.gz BDXILKVFYDAWKR-QHCPKHFHSA-N 1 2 445.613 6.627 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccccc1)CCCC2)c1ccco1 ZINC000038550601 556614377 /nfs/dbraw/zinc/61/43/77/556614377.db2.gz YNUPGFXJXGMWEQ-HSZRJFAPSA-N 1 2 429.545 6.069 50 0 IKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c(NC(=O)c2ccccc2)s1 ZINC000038550559 556614403 /nfs/dbraw/zinc/61/44/03/556614403.db2.gz DKFOITRIVUNTGY-JOCHJYFZSA-N 1 2 433.964 6.559 50 0 IKAALO COc1ccccc1/C=C/C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc(Cl)c1 ZINC000016672200 556622070 /nfs/dbraw/zinc/62/20/70/556622070.db2.gz HYCPQZQYKGCJMT-VBIRRTOMSA-N 1 2 449.978 6.027 50 0 IKAALO COc1ccccc1/C=C/C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc(Cl)c1 ZINC000016672200 556622074 /nfs/dbraw/zinc/62/20/74/556622074.db2.gz HYCPQZQYKGCJMT-VBIRRTOMSA-N 1 2 449.978 6.027 50 0 IKAALO COc1ccc(Br)cc1C[N@@H+]1CCCn2c3ccc(C)cc3c3c2[C@H]1CCC3 ZINC000016677760 556622899 /nfs/dbraw/zinc/62/28/99/556622899.db2.gz AZPFDHDHNHCSMK-JOCHJYFZSA-N 1 2 439.397 6.004 50 0 IKAALO COc1ccc(Br)cc1C[N@H+]1CCCn2c3ccc(C)cc3c3c2[C@H]1CCC3 ZINC000016677760 556622901 /nfs/dbraw/zinc/62/29/01/556622901.db2.gz AZPFDHDHNHCSMK-JOCHJYFZSA-N 1 2 439.397 6.004 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(F)c4)cc3n2)c(C)c1 ZINC000016678415 556623269 /nfs/dbraw/zinc/62/32/69/556623269.db2.gz CJSTVMBLQFBFGB-UHFFFAOYSA-N 1 2 431.515 5.275 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)c(C)c1 ZINC000016678416 556623280 /nfs/dbraw/zinc/62/32/80/556623280.db2.gz IPCCCZVAINSFLE-UHFFFAOYSA-N 1 2 431.515 5.275 50 0 IKAALO Cc1ccc(C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1C ZINC000016685430 556625405 /nfs/dbraw/zinc/62/54/05/556625405.db2.gz XRXDQTLCSANPBH-MRXNPFEDSA-N 1 2 428.989 5.135 50 0 IKAALO CCOC(=O)[C@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1OC ZINC000016757512 556639267 /nfs/dbraw/zinc/63/92/67/556639267.db2.gz CORMOPHCFGFPIX-NRFANRHFSA-N 1 2 447.560 5.530 50 0 IKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2ccccc2Cl)c(NC(=O)c2ccccc2)s1 ZINC000043220759 556661449 /nfs/dbraw/zinc/66/14/49/556661449.db2.gz DTNRTJQNFSOVAT-JOCHJYFZSA-N 1 2 433.964 6.559 50 0 IKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2ccccc2Cl)c(NC(=O)c2ccccc2)s1 ZINC000043220760 556661570 /nfs/dbraw/zinc/66/15/70/556661570.db2.gz DTNRTJQNFSOVAT-QFIPXVFZSA-N 1 2 433.964 6.559 50 0 IKAALO CCn1c(CCc2ccccc2NC(=O)c2ccc(Br)o2)[nH+]c2ccccc21 ZINC000033019724 556684571 /nfs/dbraw/zinc/68/45/71/556684571.db2.gz ZUOWVLGXACJAFZ-UHFFFAOYSA-N 1 2 438.325 5.449 50 0 IKAALO CCCn1c(CCc2ccccc2NC(=O)[C@@H](CC)c2ccccc2)[nH+]c2ccccc21 ZINC000033019753 556684600 /nfs/dbraw/zinc/68/46/00/556684600.db2.gz QLNWLWWRYRIFRY-QHCPKHFHSA-N 1 2 425.576 6.364 50 0 IKAALO Cn1c2ccc(NC(=O)c3ccccc3Br)cc2[nH+]c1CCc1ccccc1 ZINC000033020494 556685295 /nfs/dbraw/zinc/68/52/95/556685295.db2.gz RCOAIUXCUYNHIB-UHFFFAOYSA-N 1 2 434.337 5.373 50 0 IKAALO C[C@@H](c1nnc(SCc2coc(-c3ccccc3)n2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000024297326 556700682 /nfs/dbraw/zinc/70/06/82/556700682.db2.gz YIFDNPHTOCPVSO-HNNXBMFYSA-N 1 2 439.972 5.491 50 0 IKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(F)c(Cl)c1)N1CCCCC1 ZINC000072328475 556725938 /nfs/dbraw/zinc/72/59/38/556725938.db2.gz FPLDXJQMAHJWKT-UHFFFAOYSA-N 1 2 432.326 5.919 50 0 IKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(C(F)(F)F)cc1)N1CCCCC1 ZINC000072328478 556725956 /nfs/dbraw/zinc/72/59/56/556725956.db2.gz NIABCDOKKMRHGI-UHFFFAOYSA-N 1 2 447.888 6.145 50 0 IKAALO COc1cccc(-n2c(C[N@H+](C)Cc3cccc4cccnc43)nnc2SCC(C)C)c1 ZINC000055089839 556734417 /nfs/dbraw/zinc/73/44/17/556734417.db2.gz INXMSNJYYVCXCD-UHFFFAOYSA-N 1 2 447.608 5.204 50 0 IKAALO COc1cccc(-n2c(C[N@@H+](C)Cc3cccc4cccnc43)nnc2SCC(C)C)c1 ZINC000055089839 556734418 /nfs/dbraw/zinc/73/44/18/556734418.db2.gz INXMSNJYYVCXCD-UHFFFAOYSA-N 1 2 447.608 5.204 50 0 IKAALO CCOc1ccccc1-c1nc(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c(C)o1 ZINC000055119326 556735360 /nfs/dbraw/zinc/73/53/60/556735360.db2.gz UIYVVAZQLUOTNI-UHFFFAOYSA-N 1 2 425.960 5.333 50 0 IKAALO Cc1cc2oc(=O)cc(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2cc1Cl ZINC000058158800 556763530 /nfs/dbraw/zinc/76/35/30/556763530.db2.gz KAHFDQWOFSPIKA-UHFFFAOYSA-N 1 2 436.861 5.096 50 0 IKAALO Cc1csc(Sc2ccc(NC(=O)N[C@H](Cn3cc[nH+]c3)C(C)(C)C)c(C)c2)n1 ZINC000058313349 556780099 /nfs/dbraw/zinc/78/00/99/556780099.db2.gz NOVOUDWGPRITTC-GOSISDBHSA-N 1 2 429.615 5.344 50 0 IKAALO Cc1csc(Sc2ccc(NC(=O)N[C@@H](Cn3cc[nH+]c3)C(C)(C)C)c(C)c2)n1 ZINC000058313347 556780111 /nfs/dbraw/zinc/78/01/11/556780111.db2.gz NOVOUDWGPRITTC-SFHVURJKSA-N 1 2 429.615 5.344 50 0 IKAALO Fc1cccc(Cl)c1C[NH+]1CCN(c2ncnc3scc(-c4ccccc4)c32)CC1 ZINC000063587559 556821256 /nfs/dbraw/zinc/82/12/56/556821256.db2.gz WDJLFUZXPFNUPN-UHFFFAOYSA-N 1 2 438.959 5.473 50 0 IKAALO Cc1ccc(Nc2c(C(=O)N3CCSCC3)c[nH+]c3ccccc32)c(Br)c1 ZINC000064471865 556824495 /nfs/dbraw/zinc/82/44/95/556824495.db2.gz TXMDIBOTUOLHMQ-UHFFFAOYSA-N 1 2 442.382 5.238 50 0 IKAALO O=C(c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1)N1CCCCCC1 ZINC000065002110 556830703 /nfs/dbraw/zinc/83/07/03/556830703.db2.gz YIZTVEURZDRTOL-UHFFFAOYSA-N 1 2 448.998 5.231 50 0 IKAALO O=C(c1cc(-c2cccs2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019630335 556832306 /nfs/dbraw/zinc/83/23/06/556832306.db2.gz IPIBELSGBVWVQK-UXBLZVDNSA-N 1 2 439.584 5.435 50 0 IKAALO CCOc1ccc(CC(=O)Nc2ccc3[nH+]c(N4CCCC4)cc(C)c3c2)cc1OCC ZINC000033084624 556854811 /nfs/dbraw/zinc/85/48/11/556854811.db2.gz MRYKVRDULGZNLR-UHFFFAOYSA-N 1 2 433.552 5.122 50 0 IKAALO Cc1ccc(C)c(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1 ZINC000033106563 556859118 /nfs/dbraw/zinc/85/91/18/556859118.db2.gz LJHGZAVJHUBCLR-UHFFFAOYSA-N 1 2 439.563 5.056 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000033116514 556862121 /nfs/dbraw/zinc/86/21/21/556862121.db2.gz MSJUMVYFYZAKCR-UHFFFAOYSA-N 1 2 439.968 5.296 50 0 IKAALO [NH2+]=c1n(Cc2ccccc2Cl)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000019706671 556864903 /nfs/dbraw/zinc/86/49/03/556864903.db2.gz CFCAWNLIUUIUBK-OAQYLSRUSA-N 1 2 446.765 5.664 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000033126393 556866945 /nfs/dbraw/zinc/86/69/45/556866945.db2.gz XUQXAFDOEGKEGL-UHFFFAOYSA-N 1 2 438.453 6.021 50 0 IKAALO Cc1ccc(Cn2c3ccccc3n(C[C@H](O)c3ccc(Cl)c(Cl)c3)c2=[NH2+])cc1 ZINC000019707464 556867149 /nfs/dbraw/zinc/86/71/49/556867149.db2.gz LQYDYWMFFKKSFD-QFIPXVFZSA-N 1 2 426.347 5.319 50 0 IKAALO [NH2+]=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000019707782 556867680 /nfs/dbraw/zinc/86/76/80/556867680.db2.gz IXCLYGIZJDSJSJ-NRFANRHFSA-N 1 2 446.765 5.664 50 0 IKAALO [NH2+]=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000019707784 556867824 /nfs/dbraw/zinc/86/78/24/556867824.db2.gz IXCLYGIZJDSJSJ-OAQYLSRUSA-N 1 2 446.765 5.664 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000019732541 556876742 /nfs/dbraw/zinc/87/67/42/556876742.db2.gz RPBGYMCXNLUKRG-DEOSSOPVSA-N 1 2 428.359 6.158 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000019732541 556876745 /nfs/dbraw/zinc/87/67/45/556876745.db2.gz RPBGYMCXNLUKRG-DEOSSOPVSA-N 1 2 428.359 6.158 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccccc1Cl)CC2 ZINC000019732690 556876997 /nfs/dbraw/zinc/87/69/97/556876997.db2.gz SUCIBFHFRUYLOB-XMMPIXPASA-N 1 2 428.359 6.158 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1ccccc1Cl)CC2 ZINC000019732690 556876999 /nfs/dbraw/zinc/87/69/99/556876999.db2.gz SUCIBFHFRUYLOB-XMMPIXPASA-N 1 2 428.359 6.158 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)[nH+]c2ccccc21 ZINC000033252611 556893237 /nfs/dbraw/zinc/89/32/37/556893237.db2.gz XZINPWIZLYSYLA-UHFFFAOYSA-N 1 2 429.520 5.111 50 0 IKAALO O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000019782233 556913759 /nfs/dbraw/zinc/91/37/59/556913759.db2.gz PIMLGEPMMPLVQH-AREMUKBSSA-N 1 2 429.456 6.826 50 0 IKAALO O=C(c1ccccc1)[C@H](SC(=S)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000019859334 556932075 /nfs/dbraw/zinc/93/20/75/556932075.db2.gz WBSQKMNRDBWOLH-RUZDIDTESA-N 1 2 446.641 5.447 50 0 IKAALO O=C(c1ccccc1)[C@@H](SC(=S)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000019859332 556932159 /nfs/dbraw/zinc/93/21/59/556932159.db2.gz WBSQKMNRDBWOLH-VWLOTQADSA-N 1 2 446.641 5.447 50 0 IKAALO CCOc1ccc(C[NH+]2CCN(Cc3ccc4c(c3)c3ccccc3n4CC)CC2)cc1 ZINC000019889520 556938904 /nfs/dbraw/zinc/93/89/04/556938904.db2.gz FBDGIRXGQZFEOV-UHFFFAOYSA-N 1 2 427.592 5.531 50 0 IKAALO CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[N@@H+](C)C3 ZINC000019939955 556953559 /nfs/dbraw/zinc/95/35/59/556953559.db2.gz NNQPHFLUSPQWSF-UHFFFAOYSA-N 1 2 443.638 5.116 50 0 IKAALO CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[N@H+](C)C3 ZINC000019939955 556953563 /nfs/dbraw/zinc/95/35/63/556953563.db2.gz NNQPHFLUSPQWSF-UHFFFAOYSA-N 1 2 443.638 5.116 50 0 IKAALO Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c1 ZINC000072438085 556973009 /nfs/dbraw/zinc/97/30/09/556973009.db2.gz FNWBXCPYYTVVEP-UHFFFAOYSA-N 1 2 430.556 5.780 50 0 IKAALO Cc1ccc(Sc2oc(-c3ccc(C)cc3)nc2C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000072427768 556980103 /nfs/dbraw/zinc/98/01/03/556980103.db2.gz KVMBFLFGKOPPSY-UHFFFAOYSA-N 1 2 432.549 5.126 50 0 IKAALO C[N@@H+]1CCc2c(sc3nc(SCCCc4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020358340 557011743 /nfs/dbraw/zinc/01/17/43/557011743.db2.gz HYTDMFLTDRDRNV-UHFFFAOYSA-N 1 2 447.629 5.160 50 0 IKAALO C[N@H+]1CCc2c(sc3nc(SCCCc4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020358340 557011747 /nfs/dbraw/zinc/01/17/47/557011747.db2.gz HYTDMFLTDRDRNV-UHFFFAOYSA-N 1 2 447.629 5.160 50 0 IKAALO C[C@H]1Nc2[nH+]c3ccccc3n2C(c2cccc3ccccc32)=C1C(=O)Nc1ccccc1 ZINC000020428817 557016272 /nfs/dbraw/zinc/01/62/72/557016272.db2.gz DFABJIGWHQIWRJ-GOSISDBHSA-N 1 2 430.511 5.902 50 0 IKAALO O=C(c1ccc(-c2cccs2)s1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000020432075 557016580 /nfs/dbraw/zinc/01/65/80/557016580.db2.gz ZGIULBATWCNWEH-UHFFFAOYSA-N 1 2 442.609 6.004 50 0 IKAALO CC[C@H](C(=O)Nc1ccc(Nc2nc(N3CCCCC3)cc(C)[nH+]2)cc1)c1ccccc1 ZINC000017269225 557048251 /nfs/dbraw/zinc/04/82/51/557048251.db2.gz BVAYRKCFXQRORR-QHCPKHFHSA-N 1 2 429.568 5.651 50 0 IKAALO Cn1c(-c2cccc(Br)c2)cn2cc(-c3ccc(-c4ccccc4)cc3)[nH+]c21 ZINC000023157201 557070249 /nfs/dbraw/zinc/07/02/49/557070249.db2.gz XRXKJLNNIFNUDF-UHFFFAOYSA-N 1 2 428.333 6.436 50 0 IKAALO COc1ccc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1F ZINC000023333654 557084411 /nfs/dbraw/zinc/08/44/11/557084411.db2.gz HKKNBPJSCPBRGC-DEOSSOPVSA-N 1 2 438.930 5.035 50 0 IKAALO O=C(c1cc(Cl)cnc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023335625 557084827 /nfs/dbraw/zinc/08/48/27/557084827.db2.gz DKMJROFRMXFZPB-NRFANRHFSA-N 1 2 444.337 5.075 50 0 IKAALO COc1cccc([C@@H](Nc2nc(-c3ccsc3)nc3ccccc32)c2[nH+]ccn2C)c1 ZINC000017591201 557099396 /nfs/dbraw/zinc/09/93/96/557099396.db2.gz TXNMUIJHFVAUDY-OAQYLSRUSA-N 1 2 427.533 5.302 50 0 IKAALO Cn1c(C[NH2+][C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nc2ccccc21 ZINC000049622852 557115554 /nfs/dbraw/zinc/11/55/54/557115554.db2.gz ZMIYZWIDHMMCGR-QFIPXVFZSA-N 1 2 439.346 5.350 50 0 IKAALO COc1ccc([C@@H](C(=O)NC2CCCCC2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000049629722 557115819 /nfs/dbraw/zinc/11/58/19/557115819.db2.gz GXQWYGAPVUILRW-NDEPHWFRSA-N 1 2 442.603 5.888 50 0 IKAALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2F)n2c3ccccc3[nH+]c2N1 ZINC000004786467 557119395 /nfs/dbraw/zinc/11/93/95/557119395.db2.gz NXJSTONMYRYHNE-JOCHJYFZSA-N 1 2 432.886 5.756 50 0 IKAALO CCc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000004787331 557119570 /nfs/dbraw/zinc/11/95/70/557119570.db2.gz KNFHKGYLPHPXTI-DEOSSOPVSA-N 1 2 442.950 6.180 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1cccc(Cl)c1 ZINC000004786538 557119875 /nfs/dbraw/zinc/11/98/75/557119875.db2.gz PRHRNEZNIAQNMJ-QHCPKHFHSA-N 1 2 444.922 5.626 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccc(F)cc1 ZINC000004786723 557119938 /nfs/dbraw/zinc/11/99/38/557119938.db2.gz COWGUGYUPXKJIP-QHCPKHFHSA-N 1 2 428.467 5.112 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccccc1Cl ZINC000004786796 557119974 /nfs/dbraw/zinc/11/99/74/557119974.db2.gz SMIDDVWKIBVAOA-HSZRJFAPSA-N 1 2 444.922 5.626 50 0 IKAALO Cc1cccc(C)c1Nc1c(-c2ccc(-c3ccccc3)s2)[nH+]c2ccc(Cl)cn21 ZINC000004789125 557120329 /nfs/dbraw/zinc/12/03/29/557120329.db2.gz ZVCAJXYHYNQDLD-UHFFFAOYSA-N 1 2 429.976 7.744 50 0 IKAALO Cc1ccn2c(c1)[nH+]c(-c1cccc(Br)c1)c2Nc1ccc2c(c1)OCCO2 ZINC000004794019 557126065 /nfs/dbraw/zinc/12/60/65/557126065.db2.gz QTDDHFLMIIVVTJ-UHFFFAOYSA-N 1 2 436.309 5.587 50 0 IKAALO CC[C@H](c1nnc(SCc2csc(-c3ccccc3)n2)n1Cc1ccccc1)[NH+](C)C ZINC000023983190 557129549 /nfs/dbraw/zinc/12/95/49/557129549.db2.gz SBPRRODYBPAACX-OAQYLSRUSA-N 1 2 449.649 5.755 50 0 IKAALO CCCc1ccc([C@@H]([NH2+]Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)C(C)C)cc1 ZINC000024767253 557165204 /nfs/dbraw/zinc/16/52/04/557165204.db2.gz ZUSODGZHRNDRPM-NRFANRHFSA-N 1 2 426.561 5.369 50 0 IKAALO C[C@H]([NH2+]Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)c1ccc(F)cc1F ZINC000024831535 557170723 /nfs/dbraw/zinc/17/07/23/557170723.db2.gz XVJLARYHOWOKBJ-NSHDSACASA-N 1 2 431.895 5.434 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+](Cc3cccs3)C[C@H]3CCCO3)cs2)c(OC)c1 ZINC000024843672 557173839 /nfs/dbraw/zinc/17/38/39/557173839.db2.gz VVDLWLLHQRTNGN-GOSISDBHSA-N 1 2 430.595 5.070 50 0 IKAALO COc1ccc(-c2nc(C[N@H+](Cc3cccs3)C[C@H]3CCCO3)cs2)c(OC)c1 ZINC000024843672 557173842 /nfs/dbraw/zinc/17/38/42/557173842.db2.gz VVDLWLLHQRTNGN-GOSISDBHSA-N 1 2 430.595 5.070 50 0 IKAALO O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CC[NH+](Cc2cccs2)CC1 ZINC000025065363 557193855 /nfs/dbraw/zinc/19/38/55/557193855.db2.gz MFKYIZFSTHCCFA-UHFFFAOYSA-N 1 2 429.545 5.028 50 0 IKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c1C(C)C ZINC000033370366 557202931 /nfs/dbraw/zinc/20/29/31/557202931.db2.gz YAULDMOMLBICBT-UHFFFAOYSA-N 1 2 449.986 5.583 50 0 IKAALO CC(C)CCC[C@H](C)NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025748451 557224180 /nfs/dbraw/zinc/22/41/80/557224180.db2.gz PYDHVUMPFVBVEX-NRFANRHFSA-N 1 2 429.608 5.738 50 0 IKAALO CC(C)CCC[C@H](C)NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025748451 557224183 /nfs/dbraw/zinc/22/41/83/557224183.db2.gz PYDHVUMPFVBVEX-NRFANRHFSA-N 1 2 429.608 5.738 50 0 IKAALO O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000018081491 557235628 /nfs/dbraw/zinc/23/56/28/557235628.db2.gz IVXHIXPQIIJOFM-UHFFFAOYSA-N 1 2 429.545 5.048 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1[P@@](=[NH+]c1ccc(C)cc1)(N1CCCC1)C(C)(C)C ZINC000005682960 557245588 /nfs/dbraw/zinc/24/55/88/557245588.db2.gz XLHFKNQBXCXEGZ-WJOKGBTCSA-N 1 2 434.568 6.765 50 0 IKAALO CCN(CC)c1cc(C)c2cc(NC(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc2[nH+]1 ZINC000032953963 557261794 /nfs/dbraw/zinc/26/17/94/557261794.db2.gz FNAJRBWSSSLSBZ-UHFFFAOYSA-N 1 2 438.528 5.059 50 0 IKAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccccc1-c1ncc(-c2ccccc2)o1 ZINC000027544895 557264703 /nfs/dbraw/zinc/26/47/03/557264703.db2.gz KZCXDZXHMUHNFM-UHFFFAOYSA-N 1 2 434.499 5.183 50 0 IKAALO O=C(NCc1ccccc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023323894 557295764 /nfs/dbraw/zinc/29/57/64/557295764.db2.gz PNOAZIPONCHSRX-XMMPIXPASA-N 1 2 437.946 5.096 50 0 IKAALO O=C(c1ccc(Cl)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023324400 557300550 /nfs/dbraw/zinc/30/05/50/557300550.db2.gz KWOYBIMORBCSMF-QHCPKHFHSA-N 1 2 425.359 5.541 50 0 IKAALO O=C(Nc1ccccc1Cl)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106556 557326070 /nfs/dbraw/zinc/32/60/70/557326070.db2.gz CPDOQBXTNXCHHY-UHFFFAOYSA-N 1 2 445.954 5.092 50 0 IKAALO O=C(Nc1cc(F)cc(F)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023331681 557343843 /nfs/dbraw/zinc/34/38/43/557343843.db2.gz IQQBZRCDAUWMJR-HSZRJFAPSA-N 1 2 441.909 5.557 50 0 IKAALO CCN1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4Cl)cn32)CC1 ZINC000103495097 557437873 /nfs/dbraw/zinc/43/78/73/557437873.db2.gz RUHQFYSAHLCYPJ-UHFFFAOYSA-N 1 2 430.983 5.459 50 0 IKAALO Cc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCOCC2)cc1 ZINC000038546202 557591095 /nfs/dbraw/zinc/59/10/95/557591095.db2.gz ORKGXXVFPNQIEK-QHCPKHFHSA-N 1 2 436.577 5.202 50 0 IKAALO Cc1ccc([C@@H]2CC(c3cccc(N(C)C)c3)=[NH+]N2C(=S)NCc2ccccc2)cc1 ZINC000225848527 557784899 /nfs/dbraw/zinc/78/48/99/557784899.db2.gz LJEDBKXYXMKNGU-VWLOTQADSA-N 1 2 428.605 5.287 50 0 IKAALO O[C@@H](COc1ccccc1)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000000850533 557830602 /nfs/dbraw/zinc/83/06/02/557830602.db2.gz XBHJIMQNBYEHJC-QDPGVEIFSA-N 1 2 444.619 5.822 50 0 IKAALO O[C@@H](COc1ccccc1)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000000850533 557830603 /nfs/dbraw/zinc/83/06/03/557830603.db2.gz XBHJIMQNBYEHJC-QDPGVEIFSA-N 1 2 444.619 5.822 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)c1=S ZINC000229999417 557834986 /nfs/dbraw/zinc/83/49/86/557834986.db2.gz AWGRFAHOYQYNSJ-NVXWUHKLSA-N 1 2 445.683 5.465 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CCC[C@H]3CCCC[C@H]32)c1=S ZINC000229999417 557834991 /nfs/dbraw/zinc/83/49/91/557834991.db2.gz AWGRFAHOYQYNSJ-NVXWUHKLSA-N 1 2 445.683 5.465 50 0 IKAALO CCn1c(=S)n(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229995416 557835049 /nfs/dbraw/zinc/83/50/49/557835049.db2.gz MFSZHPBSVAXFFC-KBXCAEBGSA-N 1 2 425.429 6.020 50 0 IKAALO CCn1c(=S)n(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229995416 557835053 /nfs/dbraw/zinc/83/50/53/557835053.db2.gz MFSZHPBSVAXFFC-KBXCAEBGSA-N 1 2 425.429 6.020 50 0 IKAALO CCn1c(=S)n(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229995421 557835127 /nfs/dbraw/zinc/83/51/27/557835127.db2.gz MFSZHPBSVAXFFC-RDTXWAMCSA-N 1 2 425.429 6.020 50 0 IKAALO CCn1c(=S)n(C[N@H+]2CCC[C@H]3CCCC[C@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000229995421 557835128 /nfs/dbraw/zinc/83/51/28/557835128.db2.gz MFSZHPBSVAXFFC-RDTXWAMCSA-N 1 2 425.429 6.020 50 0 IKAALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 ZINC000001769206 562924549 /nfs/dbraw/zinc/92/45/49/562924549.db2.gz IAYQGJKZPQCMNF-UHFFFAOYSA-N 1 2 446.934 6.696 50 0 IKAALO CCOC(=O)c1c[nH+]c2c(C)cc(C)cc2c1Nc1ccc(OCc2ccccc2)cc1 ZINC000001774757 562924661 /nfs/dbraw/zinc/92/46/61/562924661.db2.gz SSVOUGHLAICJSM-UHFFFAOYSA-N 1 2 426.516 6.351 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@H](C)C(=O)OC)cc1 ZINC000003658786 562937499 /nfs/dbraw/zinc/93/74/99/562937499.db2.gz GYXWYSAECWSSDC-MRXNPFEDSA-N 1 2 433.533 5.140 50 0 IKAALO Cc1ccccc1C(=O)Nc1ccc2[nH+]c(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1 ZINC000008590559 562951770 /nfs/dbraw/zinc/95/17/70/562951770.db2.gz XVHVWVMUHLBXIA-UHFFFAOYSA-N 1 2 435.449 6.866 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1)c1cccc(C)c1 ZINC000008594902 562953164 /nfs/dbraw/zinc/95/31/64/562953164.db2.gz YFKFUQGNKZYFDV-UHFFFAOYSA-N 1 2 433.577 5.413 50 0 aggregator IKAALO CC[N@@H+](CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1)c1cccc(C)c1 ZINC000008594902 562953166 /nfs/dbraw/zinc/95/31/66/562953166.db2.gz YFKFUQGNKZYFDV-UHFFFAOYSA-N 1 2 433.577 5.413 50 0 aggregator IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3ccc(F)cc3Cl)cc12 ZINC000008602231 562955820 /nfs/dbraw/zinc/95/58/20/562955820.db2.gz IGNULGUVALIRET-UHFFFAOYSA-N 1 2 440.305 6.985 50 0 IKAALO Fc1ccc([C@H]([NH2+]CCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(Cl)c1 ZINC000020178489 563023902 /nfs/dbraw/zinc/02/39/02/563023902.db2.gz IYJVSBOKRFRMEO-NRFANRHFSA-N 1 2 442.321 6.104 50 0 IKAALO Cc1ccc(C)c(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)c1 ZINC000020178477 563023930 /nfs/dbraw/zinc/02/39/30/563023930.db2.gz BTGMIWLPDUPRJJ-RUZDIDTESA-N 1 2 442.538 5.404 50 0 IKAALO Fc1ccc(N2CC[NH+](Cc3cnc(Oc4ccc(Br)cc4)s3)CC2)cc1 ZINC000020218619 563024129 /nfs/dbraw/zinc/02/41/29/563024129.db2.gz QDMVNYLLAVMQHS-UHFFFAOYSA-N 1 2 448.361 5.159 50 0 IKAALO CC[C@@H](C)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000025480297 568659785 /nfs/dbraw/zinc/65/97/85/568659785.db2.gz VBMWNXJEBZBPHG-OAQYLSRUSA-N 1 2 449.598 6.559 50 0 IKAALO CC[C@@H](C)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000025480297 568659790 /nfs/dbraw/zinc/65/97/90/568659790.db2.gz VBMWNXJEBZBPHG-OAQYLSRUSA-N 1 2 449.598 6.559 50 0 IKAALO CCOC(=O)[C@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 ZINC000003658661 568753302 /nfs/dbraw/zinc/75/33/02/568753302.db2.gz PIMCEMQGDVVKQP-FQEVSTJZSA-N 1 2 435.524 5.660 50 0 IKAALO Fc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1 ZINC000003658651 568753309 /nfs/dbraw/zinc/75/33/09/568753309.db2.gz YMIHCNKXXBDBNI-UHFFFAOYSA-N 1 2 429.495 6.658 50 0 IKAALO CCOC(=O)[C@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1 ZINC000003658692 568753355 /nfs/dbraw/zinc/75/33/55/568753355.db2.gz CEZLQFJMEAELHI-FQEVSTJZSA-N 1 2 435.524 5.660 50 0 IKAALO Fc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2Cl)cc1 ZINC000003658653 568753417 /nfs/dbraw/zinc/75/34/17/568753417.db2.gz HLPXKYHUYAVPJL-UHFFFAOYSA-N 1 2 445.950 7.172 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2C)cc1 ZINC000003658761 568753630 /nfs/dbraw/zinc/75/36/30/568753630.db2.gz JGWGIDULHWTSLP-UHFFFAOYSA-N 1 2 437.568 6.697 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)C(c1ccccc1)c1ccccc1 ZINC000015317948 568758156 /nfs/dbraw/zinc/75/81/56/568758156.db2.gz ZJPWKPKIGMBHTF-UHFFFAOYSA-N 1 2 439.584 5.472 50 0 IKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)C(c1ccccc1)c1ccccc1 ZINC000015317948 568758157 /nfs/dbraw/zinc/75/81/57/568758157.db2.gz ZJPWKPKIGMBHTF-UHFFFAOYSA-N 1 2 439.584 5.472 50 0 IKAALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)[N@H+](C)Cc1ccccc1N1CCCC1 ZINC000012651014 568774224 /nfs/dbraw/zinc/77/42/24/568774224.db2.gz IXOJOGRGSKXZBT-GOSISDBHSA-N 1 2 444.604 5.445 50 0 IKAALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)[N@@H+](C)Cc1ccccc1N1CCCC1 ZINC000012651014 568774225 /nfs/dbraw/zinc/77/42/25/568774225.db2.gz IXOJOGRGSKXZBT-GOSISDBHSA-N 1 2 444.604 5.445 50 0 IKAALO Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2[nH+]c3ccccc3n2C(C)C)cc1 ZINC000006079501 568821496 /nfs/dbraw/zinc/82/14/96/568821496.db2.gz ZVKUSHLVNNYMAD-UHFFFAOYSA-N 1 2 434.565 5.339 50 0 IKAALO Cc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000015859416 568847631 /nfs/dbraw/zinc/84/76/31/568847631.db2.gz DRUAKRDKCFYUMS-QHCPKHFHSA-N 1 2 432.545 5.477 50 0 IKAALO COc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859456 568847640 /nfs/dbraw/zinc/84/76/40/568847640.db2.gz CEZPHKSBCYKMHJ-VWLOTQADSA-N 1 2 442.515 5.115 50 0 IKAALO COc1cccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)c1 ZINC000015859466 568847711 /nfs/dbraw/zinc/84/77/11/568847711.db2.gz GZFRTTJNBFIHSB-VWLOTQADSA-N 1 2 442.515 5.115 50 0 IKAALO CCOC(=O)c1cnc2c(cccc2C(F)(F)F)c1Nc1ccc([NH+]2CCCC2)cc1 ZINC000006161476 568848841 /nfs/dbraw/zinc/84/88/41/568848841.db2.gz VYFIJYREDPSAFN-UHFFFAOYSA-N 1 2 429.442 5.774 50 0 IKAALO CCn1c(CCc2cccc(NC(=O)c3cc(OC)cc(OC)c3)c2)[nH+]c2ccccc21 ZINC000015863667 568849329 /nfs/dbraw/zinc/84/93/29/568849329.db2.gz HUUSUKQEVFUVOJ-UHFFFAOYSA-N 1 2 429.520 5.111 50 0 IKAALO CCOc1ccc(C(=O)Nc2cccc(CCc3[nH]c4ccc(C)cc4[nH+]3)c2)cc1OCC ZINC000015863599 568849341 /nfs/dbraw/zinc/84/93/41/568849341.db2.gz PGHKIDUITSVRDM-UHFFFAOYSA-N 1 2 443.547 5.706 50 0 IKAALO CCOc1ccc(C(=O)Nc2cccc(CCc3[nH]c4cc(C)ccc4[nH+]3)c2)cc1OCC ZINC000015863599 568849343 /nfs/dbraw/zinc/84/93/43/568849343.db2.gz PGHKIDUITSVRDM-UHFFFAOYSA-N 1 2 443.547 5.706 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000015870475 568851591 /nfs/dbraw/zinc/85/15/91/568851591.db2.gz XGDPGZSUHXIKKX-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO CCCc1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1 ZINC000015870502 568852032 /nfs/dbraw/zinc/85/20/32/568852032.db2.gz UWIGBYDLHCILOC-UHFFFAOYSA-N 1 2 433.577 5.112 50 0 IKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1C ZINC000015870672 568852195 /nfs/dbraw/zinc/85/21/95/568852195.db2.gz PUMIXBLDGHXTSB-UHFFFAOYSA-N 1 2 433.577 5.085 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccccc2C)cc1 ZINC000015870744 568852218 /nfs/dbraw/zinc/85/22/18/568852218.db2.gz OPKLCUKNDSSERB-UHFFFAOYSA-N 1 2 433.577 5.341 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000015870781 568852223 /nfs/dbraw/zinc/85/22/23/568852223.db2.gz ORCLKNWGKQWTKN-UHFFFAOYSA-N 1 2 433.577 5.341 50 0 IKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(CC)cc2)cc1 ZINC000015870769 568852238 /nfs/dbraw/zinc/85/22/38/568852238.db2.gz WWXLQZKFPHMPLH-UHFFFAOYSA-N 1 2 447.604 5.595 50 0 IKAALO Cc1ccc2[nH]c(CCc3ccc(NS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)[nH+]c2c1 ZINC000015870697 568852253 /nfs/dbraw/zinc/85/22/53/568852253.db2.gz UTERGPLWUHVTPC-UHFFFAOYSA-N 1 2 443.931 5.250 50 0 IKAALO CCc1ccc(C(=O)C[C@H](c2cccc(Br)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016161480 568872019 /nfs/dbraw/zinc/87/20/19/568872019.db2.gz DAFLAEGZNHSLOL-RUZDIDTESA-N 1 2 448.404 6.384 50 0 IKAALO CCc1ccc(C(=O)C[C@H](c2cccc(Br)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016161480 568872021 /nfs/dbraw/zinc/87/20/21/568872021.db2.gz DAFLAEGZNHSLOL-RUZDIDTESA-N 1 2 448.404 6.384 50 0 IKAALO Cc1cc(OCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c(C(C)C)cc1Cl ZINC000016262191 568875153 /nfs/dbraw/zinc/87/51/53/568875153.db2.gz DEGWXJMFVRSMDN-JOCHJYFZSA-N 1 2 446.378 5.443 50 0 IKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2c(C)cc(C)cc2C)c(C)c1 ZINC000009517740 568883536 /nfs/dbraw/zinc/88/35/36/568883536.db2.gz QSPSNNGEMWLIQC-UHFFFAOYSA-N 1 2 431.565 5.088 50 0 IKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)Nc2ccc(C)cc2C)CC1 ZINC000035890622 568931032 /nfs/dbraw/zinc/93/10/32/568931032.db2.gz GHLIYOVKRJZHLF-UHFFFAOYSA-N 1 2 443.595 5.294 50 0 IKAALO C[C@H]1CCc2sc3ncnc(N4CC[NH+](Cc5ccc(Cl)c(Cl)c5)CC4)c3c2C1 ZINC000054290455 568937016 /nfs/dbraw/zinc/93/70/16/568937016.db2.gz MCVCOILFWLIGNN-AWEZNQCLSA-N 1 2 447.435 5.445 50 0 IKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(Cl)c1 ZINC000036063865 568945144 /nfs/dbraw/zinc/94/51/44/568945144.db2.gz BTQWXLGDSFEVFF-GOSISDBHSA-N 1 2 449.938 5.614 50 0 IKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(Cl)c1 ZINC000036063865 568945145 /nfs/dbraw/zinc/94/51/45/568945145.db2.gz BTQWXLGDSFEVFF-GOSISDBHSA-N 1 2 449.938 5.614 50 0 IKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)Cc2ccccc2)c1 ZINC000036073729 568946345 /nfs/dbraw/zinc/94/63/45/568946345.db2.gz ANOJNTBGAYPWLW-UHFFFAOYSA-N 1 2 429.520 5.017 50 0 IKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)Cc2ccccc2)c1 ZINC000036073729 568946347 /nfs/dbraw/zinc/94/63/47/568946347.db2.gz ANOJNTBGAYPWLW-UHFFFAOYSA-N 1 2 429.520 5.017 50 0 IKAALO O[C@H](COc1ccc(Cl)cc1)C[N@H+](Cc1ccc(F)cc1)Cc1ccc(F)cc1F ZINC000036104229 568952846 /nfs/dbraw/zinc/95/28/46/568952846.db2.gz ONKHKPJGCOUISI-NRFANRHFSA-N 1 2 435.873 5.199 50 0 IKAALO O[C@H](COc1ccc(Cl)cc1)C[N@@H+](Cc1ccc(F)cc1)Cc1ccc(F)cc1F ZINC000036104229 568952848 /nfs/dbraw/zinc/95/28/48/568952848.db2.gz ONKHKPJGCOUISI-NRFANRHFSA-N 1 2 435.873 5.199 50 0 IKAALO COC(=O)CC1=CC(SCC(=O)Nc2c(C)cccc2C)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869946 568976504 /nfs/dbraw/zinc/97/65/04/568976504.db2.gz RNZWYLHRYMARHX-UHFFFAOYSA-N 1 2 437.565 5.195 50 0 IKAALO CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](C)O ZINC000036316443 568999883 /nfs/dbraw/zinc/99/98/83/568999883.db2.gz LRRXJKOFCAANLZ-FQEVSTJZSA-N 1 2 431.536 5.203 50 0 IKAALO CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](C)O ZINC000036316443 568999884 /nfs/dbraw/zinc/99/98/84/568999884.db2.gz LRRXJKOFCAANLZ-FQEVSTJZSA-N 1 2 431.536 5.203 50 0 IKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)c1 ZINC000036345012 569080427 /nfs/dbraw/zinc/08/04/27/569080427.db2.gz JUUZHNDZBIGTFF-MUUNZHRXSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)c1 ZINC000036345012 569080428 /nfs/dbraw/zinc/08/04/28/569080428.db2.gz JUUZHNDZBIGTFF-MUUNZHRXSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000036345740 569080881 /nfs/dbraw/zinc/08/08/81/569080881.db2.gz LMLSEFUUNCKYMV-HHHXNRCGSA-N 1 2 441.550 5.179 50 0 IKAALO Cc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000036345740 569080882 /nfs/dbraw/zinc/08/08/82/569080882.db2.gz LMLSEFUUNCKYMV-HHHXNRCGSA-N 1 2 441.550 5.179 50 0 IKAALO COc1ccc(OC)c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000036347487 569081571 /nfs/dbraw/zinc/08/15/71/569081571.db2.gz BXCUDAIBNQOIAT-HSZRJFAPSA-N 1 2 431.363 5.807 50 0 IKAALO COc1ccc(OC)c(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000036347487 569081572 /nfs/dbraw/zinc/08/15/72/569081572.db2.gz BXCUDAIBNQOIAT-HSZRJFAPSA-N 1 2 431.363 5.807 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(Cl)cc2)c(OC)c1OC ZINC000036347455 569081577 /nfs/dbraw/zinc/08/15/77/569081577.db2.gz LBUGJTXMUIEVKC-JOCHJYFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(Cl)cc2)c(OC)c1OC ZINC000036347455 569081579 /nfs/dbraw/zinc/08/15/79/569081579.db2.gz LBUGJTXMUIEVKC-JOCHJYFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(C(F)(F)F)c2)c1OC ZINC000036347955 569081667 /nfs/dbraw/zinc/08/16/67/569081667.db2.gz KDQDMPZZFPWIGJ-JOCHJYFZSA-N 1 2 430.470 5.519 50 0 IKAALO COc1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(C(F)(F)F)c2)c1OC ZINC000036347955 569081669 /nfs/dbraw/zinc/08/16/69/569081669.db2.gz KDQDMPZZFPWIGJ-JOCHJYFZSA-N 1 2 430.470 5.519 50 0 IKAALO Fc1ccc(F)c(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347901 569081759 /nfs/dbraw/zinc/08/17/59/569081759.db2.gz PMYLIEUKQVQSJO-HHHXNRCGSA-N 1 2 430.498 6.554 50 0 IKAALO Fc1ccc(F)c(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347901 569081760 /nfs/dbraw/zinc/08/17/60/569081760.db2.gz PMYLIEUKQVQSJO-HHHXNRCGSA-N 1 2 430.498 6.554 50 0 IKAALO COc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2Cl)c(OC)c1OC ZINC000036348523 569081890 /nfs/dbraw/zinc/08/18/90/569081890.db2.gz BJCHNKZNEWSCRO-QFIPXVFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2Cl)c(OC)c1OC ZINC000036348523 569081891 /nfs/dbraw/zinc/08/18/91/569081891.db2.gz BJCHNKZNEWSCRO-QFIPXVFZSA-N 1 2 426.944 5.163 50 0 IKAALO Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2cn3ccccc3[nH+]2)nn1 ZINC000036652429 569130145 /nfs/dbraw/zinc/13/01/45/569130145.db2.gz HHWMBWUBGTWUHW-UHFFFAOYSA-N 1 2 433.537 5.655 50 0 IKAALO Cc1nc(N2CCC(NC(=O)N(c3ccccc3)c3ccccc3)CC2)c2c([nH+]1)CCCC2 ZINC000238918870 569137890 /nfs/dbraw/zinc/13/78/90/569137890.db2.gz SUHKBQQLFPEBHD-UHFFFAOYSA-N 1 2 441.579 5.181 50 0 IKAALO COc1ccc(C[N@H+](Cc2ncc(-c3cccc(F)c3)o2)[C@H](CCO)c2ccco2)cc1 ZINC000170601561 569143009 /nfs/dbraw/zinc/14/30/09/569143009.db2.gz XPUNWNBGNAJPAX-JOCHJYFZSA-N 1 2 436.483 5.208 50 0 IKAALO COc1ccc(C[N@@H+](Cc2ncc(-c3cccc(F)c3)o2)[C@H](CCO)c2ccco2)cc1 ZINC000170601561 569143011 /nfs/dbraw/zinc/14/30/11/569143011.db2.gz XPUNWNBGNAJPAX-JOCHJYFZSA-N 1 2 436.483 5.208 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)[nH+]1 ZINC000017013149 569170881 /nfs/dbraw/zinc/17/08/81/569170881.db2.gz ZXQHCXLJHQPZAD-UHFFFAOYSA-N 1 2 436.947 5.816 50 0 IKAALO C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CC[N@@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000037357138 569173156 /nfs/dbraw/zinc/17/31/56/569173156.db2.gz IOAMPPMPMJPSJA-INIZCTEOSA-N 1 2 446.448 5.138 50 0 IKAALO C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CC[N@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000037357138 569173157 /nfs/dbraw/zinc/17/31/57/569173157.db2.gz IOAMPPMPMJPSJA-INIZCTEOSA-N 1 2 446.448 5.138 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+]2CC[C@@H]3CCCC[C@H]3C2)c1=S ZINC000252445384 569183900 /nfs/dbraw/zinc/18/39/00/569183900.db2.gz KEKJUJKNCITDAD-HOTGVXAUSA-N 1 2 445.683 5.323 50 0 IKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+]2CC[C@@H]3CCCC[C@H]3C2)c1=S ZINC000252445384 569183901 /nfs/dbraw/zinc/18/39/01/569183901.db2.gz KEKJUJKNCITDAD-HOTGVXAUSA-N 1 2 445.683 5.323 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C)C(=O)NCc3ccc(F)cc3)c2cc1C ZINC000037397142 569193173 /nfs/dbraw/zinc/19/31/73/569193173.db2.gz WUVKJZROVMVGPD-GOSISDBHSA-N 1 2 433.502 5.400 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2cc1C ZINC000037397378 569193330 /nfs/dbraw/zinc/19/33/30/569193330.db2.gz LHWHKSLLVOZOFZ-KRWDZBQOSA-N 1 2 445.494 5.311 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CCC(=O)N(C)Cc3ccccc3)c2cc1C ZINC000037397930 569193908 /nfs/dbraw/zinc/19/39/08/569193908.db2.gz OLGUGYDIFRWIJN-UHFFFAOYSA-N 1 2 445.994 5.946 50 0 IKAALO COc1cc(OC)c([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2Cl)cc1OC ZINC000037523885 569198700 /nfs/dbraw/zinc/19/87/00/569198700.db2.gz GPPJATVPHCURBP-XMMPIXPASA-N 1 2 426.944 5.163 50 0 IKAALO COc1cc(OC)c([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2Cl)cc1OC ZINC000037523885 569198701 /nfs/dbraw/zinc/19/87/01/569198701.db2.gz GPPJATVPHCURBP-XMMPIXPASA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000037560774 569201124 /nfs/dbraw/zinc/20/11/24/569201124.db2.gz LWMNZRMHIHWZLP-UHFFFAOYSA-N 1 2 436.502 5.285 50 0 IKAALO Fc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000002247524 569214590 /nfs/dbraw/zinc/21/45/90/569214590.db2.gz BBVYPBPYLMIYJS-RTWAWAEBSA-N 1 2 436.899 5.345 50 0 IKAALO Cc1ccc2[nH+]c(-c3cc(C(C)C)c(O)c(C(C)C)c3)c(Nc3ccc4c(c3)OCO4)n2c1 ZINC000035615865 569257570 /nfs/dbraw/zinc/25/75/70/569257570.db2.gz BGIULBOJQYWJAR-UHFFFAOYSA-N 1 2 443.547 6.734 50 0 IKAALO COc1ccc(-c2[nH+]c3cccc(C)n3c2Nc2ccc(Br)cc2)cc1OC ZINC000035615958 569257763 /nfs/dbraw/zinc/25/77/63/569257763.db2.gz CYCQSZFPSYQCEH-UHFFFAOYSA-N 1 2 438.325 5.833 50 0 IKAALO CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002423418 569302228 /nfs/dbraw/zinc/30/22/28/569302228.db2.gz FZHMDEXBEJQKPS-BJKOFHAPSA-N 1 2 442.519 5.352 50 0 IKAALO CCn1c(C)[nH+]c2cc(-c3nnc(Nc4cc(C(F)(F)F)ccc4Cl)s3)ccc21 ZINC000013028362 569307353 /nfs/dbraw/zinc/30/73/53/569307353.db2.gz SIHREUPJDSCZMG-UHFFFAOYSA-N 1 2 437.878 6.299 50 0 IKAALO C[N@H+](CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000013058821 569308511 /nfs/dbraw/zinc/30/85/11/569308511.db2.gz HIXJVIJVRBFZFX-UHFFFAOYSA-N 1 2 449.765 6.510 50 0 IKAALO C[N@@H+](CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000013058821 569308512 /nfs/dbraw/zinc/30/85/12/569308512.db2.gz HIXJVIJVRBFZFX-UHFFFAOYSA-N 1 2 449.765 6.510 50 0 IKAALO C[N@H+](Cc1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013068809 569308882 /nfs/dbraw/zinc/30/88/82/569308882.db2.gz TURVVGRYOJHXBG-OAQYLSRUSA-N 1 2 432.873 6.171 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013068809 569308884 /nfs/dbraw/zinc/30/88/84/569308884.db2.gz TURVVGRYOJHXBG-OAQYLSRUSA-N 1 2 432.873 6.171 50 0 IKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)cc1 ZINC000013096078 569309438 /nfs/dbraw/zinc/30/94/38/569309438.db2.gz MQOLKMAEXWOKFJ-UHFFFAOYSA-N 1 2 443.016 5.948 50 0 IKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)cc1 ZINC000013096078 569309440 /nfs/dbraw/zinc/30/94/40/569309440.db2.gz MQOLKMAEXWOKFJ-UHFFFAOYSA-N 1 2 443.016 5.948 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)[nH+]c2ccccc21 ZINC000013348339 569313002 /nfs/dbraw/zinc/31/30/02/569313002.db2.gz JNLYHOOWBSUGPM-UHFFFAOYSA-N 1 2 428.536 5.802 50 0 IKAALO CCOc1ccccc1NC(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2CC)cc1 ZINC000013348286 569313038 /nfs/dbraw/zinc/31/30/38/569313038.db2.gz QWOCYBNMXGKDKO-UHFFFAOYSA-N 1 2 428.536 5.884 50 0 IKAALO COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)c1 ZINC000013348421 569313056 /nfs/dbraw/zinc/31/30/56/569313056.db2.gz GITLQHOREQGICG-UHFFFAOYSA-N 1 2 430.508 5.020 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc2)[nH+]c2ccccc21 ZINC000013348327 569313090 /nfs/dbraw/zinc/31/30/90/569313090.db2.gz DFGRUOZUEZDKAO-UHFFFAOYSA-N 1 2 444.535 5.503 50 0 IKAALO CCOc1ccc(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3CC)cc2)cc1 ZINC000013348290 569313102 /nfs/dbraw/zinc/31/31/02/569313102.db2.gz ITLIKNBGCPISSZ-UHFFFAOYSA-N 1 2 428.536 5.884 50 0 IKAALO Cc1cnc([C@H](NC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)C2CC2)s1 ZINC000078877335 569319894 /nfs/dbraw/zinc/31/98/94/569319894.db2.gz LQWMPDHPMMJYKF-OAQYLSRUSA-N 1 2 434.590 5.273 50 0 IKAALO Cc1ccc2[nH]c(C)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 ZINC000019793701 569329453 /nfs/dbraw/zinc/32/94/53/569329453.db2.gz UJULZEYTCKBMMF-UHFFFAOYSA-N 1 2 437.587 5.052 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(N(C)C)cc4)ccc3[nH+]2)cc1 ZINC000020105400 569334287 /nfs/dbraw/zinc/33/42/87/569334287.db2.gz MVFMSHIBYNTATQ-UHFFFAOYSA-N 1 2 426.520 5.614 50 0 IKAALO COc1c2c(cc3c1[C@@H](CC(=O)CC1CCCCCCCCCCC1)[N@H+](C)CC3)OCO2 ZINC000020111728 569334602 /nfs/dbraw/zinc/33/46/02/569334602.db2.gz RUWMEGLSJPCIBS-HSZRJFAPSA-N 1 2 443.628 6.223 50 0 biogenic IKAALO COc1c2c(cc3c1[C@@H](CC(=O)CC1CCCCCCCCCCC1)[N@@H+](C)CC3)OCO2 ZINC000020111728 569334603 /nfs/dbraw/zinc/33/46/03/569334603.db2.gz RUWMEGLSJPCIBS-HSZRJFAPSA-N 1 2 443.628 6.223 50 0 biogenic IKAALO O=C([C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)N1CCc2c([nH+]cn2CCc2ccccc2)C1 ZINC000095456443 569368881 /nfs/dbraw/zinc/36/88/81/569368881.db2.gz ZRWDCSHWTXKWAQ-LEWJYISDSA-N 1 2 440.374 5.121 50 0 IKAALO CCc1[nH+]c2ccccc2n1C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1 ZINC000095458922 569369342 /nfs/dbraw/zinc/36/93/42/569369342.db2.gz KCSAFOQTCSJVSC-UHFFFAOYSA-N 1 2 432.593 5.395 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@H+](Cc2nc(-c3ccccc3)no2)Cc2ccccc2)c1 ZINC000095947046 569376176 /nfs/dbraw/zinc/37/61/76/569376176.db2.gz UELGZRKZPODFFP-IBGZPJMESA-N 1 2 426.520 5.458 50 0 IKAALO CC(=O)Nc1cccc([C@H](C)[N@@H+](Cc2nc(-c3ccccc3)no2)Cc2ccccc2)c1 ZINC000095947046 569376178 /nfs/dbraw/zinc/37/61/78/569376178.db2.gz UELGZRKZPODFFP-IBGZPJMESA-N 1 2 426.520 5.458 50 0 IKAALO COc1ccc(C(C)=O)cc1C[N@H+](Cc1ccccc1)[C@@H](C)c1cccc(NC(C)=O)c1 ZINC000095947040 569376204 /nfs/dbraw/zinc/37/62/04/569376204.db2.gz CEYUUDYGTCYEHX-IBGZPJMESA-N 1 2 430.548 5.620 50 0 IKAALO COc1ccc(C(C)=O)cc1C[N@@H+](Cc1ccccc1)[C@@H](C)c1cccc(NC(C)=O)c1 ZINC000095947040 569376206 /nfs/dbraw/zinc/37/62/06/569376206.db2.gz CEYUUDYGTCYEHX-IBGZPJMESA-N 1 2 430.548 5.620 50 0 IKAALO COc1cc(C[N@@H+]2CCC[C@@H](n3nccc3C(F)(F)F)C2)cc(Cl)c1OC(F)F ZINC000095995876 569378720 /nfs/dbraw/zinc/37/87/20/569378720.db2.gz LQFBDWBMRAXMPJ-GFCCVEGCSA-N 1 2 439.812 5.002 50 0 IKAALO COc1cc(C[N@H+]2CCC[C@@H](n3nccc3C(F)(F)F)C2)cc(Cl)c1OC(F)F ZINC000095995876 569378721 /nfs/dbraw/zinc/37/87/21/569378721.db2.gz LQFBDWBMRAXMPJ-GFCCVEGCSA-N 1 2 439.812 5.002 50 0 IKAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(C)cc3)c2C1 ZINC000096281835 569390149 /nfs/dbraw/zinc/39/01/49/569390149.db2.gz HZNXMNJWNFAVBL-UHFFFAOYSA-N 1 2 448.636 5.742 50 0 IKAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(C)cc3)c2C1 ZINC000096281835 569390151 /nfs/dbraw/zinc/39/01/51/569390151.db2.gz HZNXMNJWNFAVBL-UHFFFAOYSA-N 1 2 448.636 5.742 50 0 IKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316957 569393062 /nfs/dbraw/zinc/39/30/62/569393062.db2.gz KKBAZIAEIHJTHQ-IBGZPJMESA-N 1 2 446.595 5.062 50 0 IKAALO O=C(O/C(=C/c1[nH+]ccn1Cc1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000096562071 569401027 /nfs/dbraw/zinc/40/10/27/569401027.db2.gz MHWBPBKBOOJFME-XQNSMLJCSA-N 1 2 449.337 6.593 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2ccc(F)cc2)c1C ZINC000002546423 569408955 /nfs/dbraw/zinc/40/89/55/569408955.db2.gz DOWPCTVVLPTYDE-HSZRJFAPSA-N 1 2 431.536 6.353 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2ccccc2F)c1C ZINC000002546492 569408985 /nfs/dbraw/zinc/40/89/85/569408985.db2.gz WNXVJYISMNLIJU-QHCPKHFHSA-N 1 2 431.536 6.353 50 0 IKAALO CC(C)(C)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945661 569428093 /nfs/dbraw/zinc/42/80/93/569428093.db2.gz UXNOJJHAQUOSBT-DEOSSOPVSA-N 1 2 449.570 5.010 50 0 IKAALO O=c1nc(C[N@@H+](Cc2ccc(F)cc2)C2CC2)[nH]c2scc(-c3ccccc3Cl)c21 ZINC000057364706 569432108 /nfs/dbraw/zinc/43/21/08/569432108.db2.gz PHLJEKSHHGCEDI-UHFFFAOYSA-N 1 2 439.943 5.609 50 0 IKAALO O=c1nc(C[N@H+](Cc2ccc(F)cc2)C2CC2)[nH]c2scc(-c3ccccc3Cl)c21 ZINC000057364706 569432110 /nfs/dbraw/zinc/43/21/10/569432110.db2.gz PHLJEKSHHGCEDI-UHFFFAOYSA-N 1 2 439.943 5.609 50 0 IKAALO CC(=O)c1ccc(N2CCN(c3cc(C)[nH+]c(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1 ZINC000057477788 569435803 /nfs/dbraw/zinc/43/58/03/569435803.db2.gz HSOVJUMPVJMGLR-UHFFFAOYSA-N 1 2 440.469 5.000 50 0 IKAALO CC[N@H+](CCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21)c1ccccc1 ZINC000003046150 569438710 /nfs/dbraw/zinc/43/87/10/569438710.db2.gz VPURPUDASSVYCN-UHFFFAOYSA-N 1 2 437.587 6.165 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21)c1ccccc1 ZINC000003046150 569438711 /nfs/dbraw/zinc/43/87/11/569438711.db2.gz VPURPUDASSVYCN-UHFFFAOYSA-N 1 2 437.587 6.165 50 0 IKAALO CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C[NH+]1CCCC1 ZINC000003296317 569444770 /nfs/dbraw/zinc/44/47/70/569444770.db2.gz KOBKRSMXATXCBT-UHFFFAOYSA-N 1 2 434.561 5.293 50 0 IKAALO COc1ccc(-n2c(SCc3ccc(Cl)cc3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000003318540 569445860 /nfs/dbraw/zinc/44/58/60/569445860.db2.gz WRIMJNDLTKBZJR-QGZVFWFLSA-N 1 2 443.016 5.769 50 0 IKAALO C[NH+]1CCN(C(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)CC1 ZINC000058120303 569447899 /nfs/dbraw/zinc/44/78/99/569447899.db2.gz WXSBCKXAXZXDCO-UHFFFAOYSA-N 1 2 441.670 5.100 50 0 IKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5ccccc54)cc3n2)cc1 ZINC000004122926 569460008 /nfs/dbraw/zinc/46/00/08/569460008.db2.gz RTANBBTTWBKGGJ-UHFFFAOYSA-N 1 2 449.558 5.981 50 0 IKAALO Cc1ccc([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCOCC2)cc1 ZINC000038546203 569463497 /nfs/dbraw/zinc/46/34/97/569463497.db2.gz ORKGXXVFPNQIEK-HSZRJFAPSA-N 1 2 436.577 5.202 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(OC)cc2)c(NC(=O)c2ccco2)s1 ZINC000038546648 569463662 /nfs/dbraw/zinc/46/36/62/569463662.db2.gz JCJIFHGSTTYAQV-QFIPXVFZSA-N 1 2 433.533 5.761 50 0 IKAALO CCN1CC[NH+]([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccccc2)CC1 ZINC000038546766 569463713 /nfs/dbraw/zinc/46/37/13/569463713.db2.gz ZAFIIJYPZMZJEH-JOCHJYFZSA-N 1 2 439.650 5.406 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1cccs1)CCCC2)c1ccco1 ZINC000038547465 569463772 /nfs/dbraw/zinc/46/37/72/569463772.db2.gz LZIAIKSIUXAWMN-NRFANRHFSA-N 1 2 435.574 6.130 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccccc1)CCCC2)c1ccccc1 ZINC000038547472 569463812 /nfs/dbraw/zinc/46/38/12/569463812.db2.gz XKVKJIIQXVNMKS-RUZDIDTESA-N 1 2 439.584 6.476 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2ccc(C(C)C)cc2)c1C ZINC000038547654 569463876 /nfs/dbraw/zinc/46/38/76/569463876.db2.gz WPOROYWPUIBPMY-DEOSSOPVSA-N 1 2 445.588 6.930 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c1C ZINC000038547683 569463904 /nfs/dbraw/zinc/46/39/04/569463904.db2.gz GSNYEXBBUQJTOC-JOCHJYFZSA-N 1 2 447.516 5.535 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccco2)s1 ZINC000038547918 569463975 /nfs/dbraw/zinc/46/39/75/569463975.db2.gz JJGIINVCTXGTAH-JOCHJYFZSA-N 1 2 447.516 5.481 50 0 IKAALO Cc1cc(C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc(C)[nH+]1 ZINC000008448287 569464877 /nfs/dbraw/zinc/46/48/77/569464877.db2.gz KCJKBTQDUKCXKP-UHFFFAOYSA-N 1 2 425.372 6.020 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000008708051 569470595 /nfs/dbraw/zinc/47/05/95/569470595.db2.gz YBTIQAURMMFKBK-QHCPKHFHSA-N 1 2 447.991 5.885 50 0 IKAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H]3c3ccc(OC)cc3OC)cs2)c(OC)c1 ZINC000039987613 569482329 /nfs/dbraw/zinc/48/23/29/569482329.db2.gz SNSKHNDADLNAIJ-OAQYLSRUSA-N 1 2 440.565 5.182 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H]3c3ccc(OC)cc3OC)cs2)c(OC)c1 ZINC000039987613 569482330 /nfs/dbraw/zinc/48/23/30/569482330.db2.gz SNSKHNDADLNAIJ-OAQYLSRUSA-N 1 2 440.565 5.182 50 0 IKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1cccc2ccccc21 ZINC000008902901 569484440 /nfs/dbraw/zinc/48/44/40/569484440.db2.gz XJGJZOYIHBFPKP-UHFFFAOYSA-N 1 2 445.935 5.353 50 0 IKAALO COCCn1c(-c2ccc(Cl)cc2)cn2c1[nH+]c(-c1ccccc1)c2-c1ccccc1 ZINC000009060325 569499377 /nfs/dbraw/zinc/49/93/77/569499377.db2.gz GVARTGAGMOZYGD-UHFFFAOYSA-N 1 2 427.935 6.437 50 0 IKAALO O=C(C[NH+]1CCCCC1)Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1 ZINC000009129561 569505790 /nfs/dbraw/zinc/50/57/90/569505790.db2.gz HSPBFSAZMSNSKC-UHFFFAOYSA-N 1 2 431.319 5.191 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3[nH+]2)cc1 ZINC000009152162 569507722 /nfs/dbraw/zinc/50/77/22/569507722.db2.gz KHEVRHYZRIWVLP-UHFFFAOYSA-N 1 2 443.503 5.565 50 0 IKAALO COc1cc(OC)cc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)c1 ZINC000009152171 569507726 /nfs/dbraw/zinc/50/77/26/569507726.db2.gz YWYLKSUONYAETP-UHFFFAOYSA-N 1 2 447.922 6.210 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4cccc(OC)c4OC)ccc3[nH+]2)cc1 ZINC000009152163 569507737 /nfs/dbraw/zinc/50/77/37/569507737.db2.gz JMJJHZSFFXFIOV-UHFFFAOYSA-N 1 2 443.503 5.565 50 0 IKAALO CCOc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4ccc(OC)cc4)cc(C)c3c2)cc1 ZINC000009152168 569507747 /nfs/dbraw/zinc/50/77/47/569507747.db2.gz PJRAVCANITUFOO-UHFFFAOYSA-N 1 2 427.504 5.946 50 0 IKAALO COc1ccc(CCC(=O)Nc2ccc3[nH+]c(Nc4ccc(OC)cc4)cc(C)c3c2)cc1 ZINC000009152167 569507754 /nfs/dbraw/zinc/50/77/54/569507754.db2.gz KOYLIOLWRIHNBI-UHFFFAOYSA-N 1 2 441.531 5.875 50 0 IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc12 ZINC000009153335 569508083 /nfs/dbraw/zinc/50/80/83/569508083.db2.gz HAHIBRKCNSMNGF-UHFFFAOYSA-N 1 2 426.907 6.674 50 0 IKAALO COc1ccc([C@H]2CCCCC[N@@H+]2Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1 ZINC000009253102 569516154 /nfs/dbraw/zinc/51/61/54/569516154.db2.gz MUUZWNQWVPGVSJ-XMMPIXPASA-N 1 2 435.593 5.954 50 0 IKAALO COc1ccc([C@H]2CCCCC[N@H+]2Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1 ZINC000009253102 569516155 /nfs/dbraw/zinc/51/61/55/569516155.db2.gz MUUZWNQWVPGVSJ-XMMPIXPASA-N 1 2 435.593 5.954 50 0 IKAALO Clc1cccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)c1 ZINC000009290907 569519780 /nfs/dbraw/zinc/51/97/80/569519780.db2.gz MOVQQQYSHFCABJ-CTNGQTDRSA-N 1 2 438.756 6.599 50 0 IKAALO COc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009291393 569519852 /nfs/dbraw/zinc/51/98/52/569519852.db2.gz QBQHUJAQWDHEPP-IFMALSPDSA-N 1 2 434.337 5.954 50 0 IKAALO COc1cccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)c1 ZINC000009291899 569519867 /nfs/dbraw/zinc/51/98/67/569519867.db2.gz VRMXVWYENXLRDN-IRLDBZIGSA-N 1 2 434.337 5.954 50 0 IKAALO Clc1ccccc1[C@H]1C[C@@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009291886 569519876 /nfs/dbraw/zinc/51/98/76/569519876.db2.gz HQRPJHDTNALSAM-PZJWPPBQSA-N 1 2 438.756 6.599 50 0 IKAALO COc1cccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)c1 ZINC000009291900 569519894 /nfs/dbraw/zinc/51/98/94/569519894.db2.gz VRMXVWYENXLRDN-IFMALSPDSA-N 1 2 434.337 5.954 50 0 IKAALO COc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009291396 569519913 /nfs/dbraw/zinc/51/99/13/569519913.db2.gz QBQHUJAQWDHEPP-RBBKRZOGSA-N 1 2 434.337 5.954 50 0 IKAALO COc1cccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)c1 ZINC000009291901 569519973 /nfs/dbraw/zinc/51/99/73/569519973.db2.gz VRMXVWYENXLRDN-UNMCSNQZSA-N 1 2 434.337 5.954 50 0 IKAALO CCOc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)Nc2[nH+]c3ccccc3n21 ZINC000009292269 569520035 /nfs/dbraw/zinc/52/00/35/569520035.db2.gz OLTVZUDKSIEUPR-IRLDBZIGSA-N 1 2 438.358 6.888 50 0 IKAALO CC(C)c1ccc([C@@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292687 569520058 /nfs/dbraw/zinc/52/00/58/569520058.db2.gz PKHQQOBSUHZADT-VWNXMTODSA-N 1 2 436.386 7.613 50 0 IKAALO CCOc1ccc([C@H]2C[C@@H](c3ccc(Cl)c(Cl)c3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292785 569520087 /nfs/dbraw/zinc/52/00/87/569520087.db2.gz IVLNMHNMAUUHHO-JTHBVZDNSA-N 1 2 438.358 6.888 50 0 IKAALO Cc1cc(Cl)ccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000009320730 569522547 /nfs/dbraw/zinc/52/25/47/569522547.db2.gz BUEMVFNTZPXTMG-UHFFFAOYSA-N 1 2 444.347 5.162 50 0 IKAALO CCCCc1noc(C[NH+]2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 ZINC000069878166 569522654 /nfs/dbraw/zinc/52/26/54/569522654.db2.gz IIMDWKMCAYIFPP-JOCHJYFZSA-N 1 2 439.604 5.101 50 0 IKAALO Cc1ccc2[nH+]c(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)cn2c1 ZINC000009367166 569526416 /nfs/dbraw/zinc/52/64/16/569526416.db2.gz OGYIZIJDOFXTQG-LJQANCHMSA-N 1 2 439.972 5.026 50 0 IKAALO COc1cccc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1 ZINC000009514645 569543227 /nfs/dbraw/zinc/54/32/27/569543227.db2.gz ZEMFZHTXHPTNRF-KRWDZBQOSA-N 1 2 426.561 5.254 50 0 IKAALO Cc1[nH+]c2cc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)ccc2n1-c1ccccc1 ZINC000009515403 569543342 /nfs/dbraw/zinc/54/33/42/569543342.db2.gz SJXSRSGYOVDVJJ-UHFFFAOYSA-N 1 2 428.517 5.021 50 0 IKAALO Cc1cc(C)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2cccc(Cl)c2)c(C)c1 ZINC000009517698 569543682 /nfs/dbraw/zinc/54/36/82/569543682.db2.gz UVVZRYHVVDZPDN-UHFFFAOYSA-N 1 2 437.956 5.125 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000009544592 569545994 /nfs/dbraw/zinc/54/59/94/569545994.db2.gz SWACCOFGXYFCIN-QFIPXVFZSA-N 1 2 429.347 5.780 50 0 IKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3cccc4ccccc43)cc2)n1 ZINC000009573413 569547878 /nfs/dbraw/zinc/54/78/78/569547878.db2.gz CNWGKPGBQDVBDK-UHFFFAOYSA-N 1 2 425.536 5.780 50 0 IKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000009573392 569547896 /nfs/dbraw/zinc/54/78/96/569547896.db2.gz YPBFPLDXZNDMRJ-UHFFFAOYSA-N 1 2 431.584 5.925 50 0 IKAALO COc1ccc([C@@H]2CCC[N@@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c(OC)c1 ZINC000009579836 569548548 /nfs/dbraw/zinc/54/85/48/569548548.db2.gz JEURGAJVRMOUQB-FQEVSTJZSA-N 1 2 447.560 5.006 50 0 IKAALO COc1ccc([C@@H]2CCC[N@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c(OC)c1 ZINC000009579836 569548549 /nfs/dbraw/zinc/54/85/49/569548549.db2.gz JEURGAJVRMOUQB-FQEVSTJZSA-N 1 2 447.560 5.006 50 0 IKAALO COc1cc(C[N@H+](C)[C@H](C)c2nnc(-c3cccs3)o2)ccc1OCc1ccccc1 ZINC000009594036 569550501 /nfs/dbraw/zinc/55/05/01/569550501.db2.gz MIBRUQQVLQDCNO-QGZVFWFLSA-N 1 2 435.549 5.579 50 0 IKAALO COc1cc(C[N@@H+](C)[C@H](C)c2nnc(-c3cccs3)o2)ccc1OCc1ccccc1 ZINC000009594036 569550502 /nfs/dbraw/zinc/55/05/02/569550502.db2.gz MIBRUQQVLQDCNO-QGZVFWFLSA-N 1 2 435.549 5.579 50 0 IKAALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000009619758 569553427 /nfs/dbraw/zinc/55/34/27/569553427.db2.gz WQMHAEIPTQQNMC-INIZCTEOSA-N 1 2 437.565 5.359 50 0 IKAALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000009619758 569553428 /nfs/dbraw/zinc/55/34/28/569553428.db2.gz WQMHAEIPTQQNMC-INIZCTEOSA-N 1 2 437.565 5.359 50 0 IKAALO C[C@@H](c1nnc(SCC(=O)c2ccc3ccccc3c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009781560 569567611 /nfs/dbraw/zinc/56/76/11/569567611.db2.gz ULMINKSZCQZRGA-INIZCTEOSA-N 1 2 434.540 5.157 50 0 IKAALO COc1ccc2cc(CN(C)C(=O)C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)ccc2c1 ZINC000009782278 569567685 /nfs/dbraw/zinc/56/76/85/569567685.db2.gz OHPIJQATKQRXDZ-HSZRJFAPSA-N 1 2 445.588 5.254 50 0 IKAALO COc1ccc2cc(CN(C)C(=O)C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)ccc2c1 ZINC000009782278 569567686 /nfs/dbraw/zinc/56/76/86/569567686.db2.gz OHPIJQATKQRXDZ-HSZRJFAPSA-N 1 2 445.588 5.254 50 0 IKAALO Cn1c(-c2ccc(-c3ccccc3)cc2)cn2cc(-c3ccc(Br)cc3)[nH+]c21 ZINC000009805815 569568837 /nfs/dbraw/zinc/56/88/37/569568837.db2.gz LBXBSEIWMSBBAH-UHFFFAOYSA-N 1 2 428.333 6.436 50 0 IKAALO Cn1c(-c2ccc(Br)cc2)cn2cc(-c3ccc(Br)cc3)[nH+]c21 ZINC000009805792 569568849 /nfs/dbraw/zinc/56/88/49/569568849.db2.gz SBEMQBXGEYDHNY-UHFFFAOYSA-N 1 2 431.131 5.532 50 0 IKAALO FC(F)(F)c1ccccc1-n1c(C[NH+]2CCCCC2)nnc1SCc1ccccc1 ZINC000009946403 569574123 /nfs/dbraw/zinc/57/41/23/569574123.db2.gz BRARPMRNHSOUGZ-UHFFFAOYSA-N 1 2 432.515 5.564 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1 ZINC000009975608 569576428 /nfs/dbraw/zinc/57/64/28/569576428.db2.gz UZRPBUFCDXIEDV-SFHVURJKSA-N 1 2 433.430 5.110 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1 ZINC000009975608 569576429 /nfs/dbraw/zinc/57/64/29/569576429.db2.gz UZRPBUFCDXIEDV-SFHVURJKSA-N 1 2 433.430 5.110 50 0 IKAALO Cc1ccc(NC(=O)[C@@H](C)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)c(Br)c1 ZINC000010225113 569579311 /nfs/dbraw/zinc/57/93/11/569579311.db2.gz XIKDIKZHMZWUCZ-MRXNPFEDSA-N 1 2 440.385 5.445 50 0 IKAALO Cc1cccn2cc(-c3cccc(NC(=O)C4c5ccccc5Oc5ccccc54)c3)[nH+]c12 ZINC000010272030 569580148 /nfs/dbraw/zinc/58/01/48/569580148.db2.gz UVUKTXMIVOIBKA-UHFFFAOYSA-N 1 2 431.495 6.186 50 0 IKAALO COc1ccc(C)c2sc(N(CCCn3cc[nH+]c3)C(=O)/C=C/c3cccs3)nc21 ZINC000010381614 569581687 /nfs/dbraw/zinc/58/16/87/569581687.db2.gz QTAPMKABWFVLNP-VQHVLOKHSA-N 1 2 438.578 5.008 50 0 IKAALO FC(F)(F)c1cccc(-c2noc(C3C[NH+](Cc4ccc(Br)cc4)C3)n2)c1 ZINC000077191102 569585896 /nfs/dbraw/zinc/58/58/96/569585896.db2.gz NQKVKIBKGCFQLV-UHFFFAOYSA-N 1 2 438.247 5.117 50 0 IKAALO CCCN(CC1CC1)c1[nH+]c(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl ZINC000002511843 388352620 /nfs/dbraw/zinc/35/26/20/388352620.db2.gz KNADXBVKFAUMCR-UHFFFAOYSA-N 1 2 434.198 6.769 50 0 in-vivo IKAALO Cc1ccc(N2C(=O)c3ccccc3C(=C[NH2+]Nc3c(C)cc(C)cc3C)C2=O)c(C)c1 ZINC000038183818 132226388 /nfs/dbraw/zinc/22/63/88/132226388.db2.gz XTAKTGJGUUPKIC-HZHRSRAPSA-N 1 2 425.532 5.373 50 0 IKAALO O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(c2cccc[nH+]2)CC1 ZINC000003299454 132263513 /nfs/dbraw/zinc/26/35/13/132263513.db2.gz OTISBNGPPUVBMJ-UHFFFAOYSA-N 1 2 426.756 5.219 50 0 IKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCn3c4ccccc4oc3=S)cc12 ZINC000003649614 132267143 /nfs/dbraw/zinc/26/71/43/132267143.db2.gz YSJKEVUQDLHXGS-UHFFFAOYSA-N 1 2 446.576 5.840 50 0 IKAALO Cc1c(C)n(C)c2ccc(C(=O)Nc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)cc12 ZINC000003649621 132267176 /nfs/dbraw/zinc/26/71/76/132267176.db2.gz HCLUOAJHWKVICB-UHFFFAOYSA-N 1 2 426.564 5.894 50 0 IKAALO Cc1cccc(-c2nc(N3CCN(C(=O)CCC4CCCC4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000006706341 132278418 /nfs/dbraw/zinc/27/84/18/132278418.db2.gz MBJFGRIVWJFPQL-UHFFFAOYSA-N 1 2 434.628 5.503 50 0 IKAALO O=C(C[N@@H+]1CCc2cc3c(cc2C1)OCCCO3)N1c2ccccc2Sc2ccccc21 ZINC000009430178 132316907 /nfs/dbraw/zinc/31/69/07/132316907.db2.gz ZNJLAOUOYICHSF-UHFFFAOYSA-N 1 2 444.556 5.036 50 0 IKAALO O=C(C[N@H+]1CCc2cc3c(cc2C1)OCCCO3)N1c2ccccc2Sc2ccccc21 ZINC000009430178 132316908 /nfs/dbraw/zinc/31/69/08/132316908.db2.gz ZNJLAOUOYICHSF-UHFFFAOYSA-N 1 2 444.556 5.036 50 0 IKAALO FC(F)(F)c1cnc(N2CC[NH+](Cc3sc4ccccc4c3Cl)CC2)c(Cl)c1 ZINC000014184997 132356466 /nfs/dbraw/zinc/35/64/66/132356466.db2.gz PZHRKHFVKAZHAH-UHFFFAOYSA-N 1 2 446.325 5.944 50 0 IKAALO CC(C)CN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(F)c1 ZINC000035979611 519718501 /nfs/dbraw/zinc/71/85/01/519718501.db2.gz VMHFRYBJFRRBHT-UHFFFAOYSA-N 1 2 434.342 5.676 50 0 IKAALO CC(C)CN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1F ZINC000035979777 519718668 /nfs/dbraw/zinc/71/86/68/519718668.db2.gz HTGUVQZVRBAGCJ-UHFFFAOYSA-N 1 2 434.342 5.676 50 0 IKAALO CCCCC(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000022629549 519907718 /nfs/dbraw/zinc/90/77/18/519907718.db2.gz VJJIBTQESVLYPK-DEOSSOPVSA-N 1 2 429.004 5.241 50 0 IKAALO CCCCCCn1c(=O)c2ccccc2nc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000012659205 520139858 /nfs/dbraw/zinc/13/98/58/520139858.db2.gz CHAUZNKOZNXREW-UHFFFAOYSA-N 1 2 426.973 5.570 50 0 IKAALO CCC[C@@H](C(=O)NCc1ccccn1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccc(F)cc1 ZINC000037385673 520592991 /nfs/dbraw/zinc/59/29/91/520592991.db2.gz 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6.275 50 0 IKAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1 ZINC000012798338 526843401 /nfs/dbraw/zinc/84/34/01/526843401.db2.gz RTZPKPWEFXFISW-UHFFFAOYSA-N 1 2 448.951 5.383 50 0 IKAALO Cc1nc(COc2cccc(/C=C/C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)c2)cs1 ZINC000012799378 526909044 /nfs/dbraw/zinc/90/90/44/526909044.db2.gz HZMLYGNMTCBKPQ-PMQIGOLDSA-N 1 2 444.560 5.107 50 0 IKAALO Cc1[nH+]c(SCc2cccc(C(=O)N3CCCC3)c2)nc(N(C)Cc2ccccc2)c1C ZINC000036029241 527021361 /nfs/dbraw/zinc/02/13/61/527021361.db2.gz UOUDFXBLXPVWSG-UHFFFAOYSA-N 1 2 446.620 5.258 50 0 IKAALO Cc1nc([C@@H](C)[N@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)c(C)s1 ZINC000012714584 527023806 /nfs/dbraw/zinc/02/38/06/527023806.db2.gz LOXNPDQAPUGWRC-MRXNPFEDSA-N 1 2 446.576 5.534 50 0 IKAALO Cc1nc([C@@H](C)[N@@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)c(C)s1 ZINC000012714584 527023811 /nfs/dbraw/zinc/02/38/11/527023811.db2.gz LOXNPDQAPUGWRC-MRXNPFEDSA-N 1 2 446.576 5.534 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000021356999 527050775 /nfs/dbraw/zinc/05/07/75/527050775.db2.gz CJLYDSPUCPPNSR-UHFFFAOYSA-N 1 2 447.604 5.457 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NC(=O)Nc2ccccc2Br)c1 ZINC000013347778 527051157 /nfs/dbraw/zinc/05/11/57/527051157.db2.gz FDMFJZMGVNHGHV-UHFFFAOYSA-N 1 2 449.352 5.765 50 0 IKAALO Cc1[nH+]c2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)/C=C/c2cccc(F)c2)CC1 ZINC000012245057 527119043 /nfs/dbraw/zinc/11/90/43/527119043.db2.gz AYJSIEXLBDHIPF-VMPITWQZSA-N 1 2 431.433 5.380 50 0 IKAALO O=C(Nc1ccc(F)cc1)[C@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 ZINC000012792821 527203995 /nfs/dbraw/zinc/20/39/95/527203995.db2.gz WUSYGXRAOPQFAB-JOCHJYFZSA-N 1 2 440.902 5.110 50 0 IKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]([NH2+][C@H]1CCOc2ccccc21)c1ccccc1 ZINC000012750534 527331157 /nfs/dbraw/zinc/33/11/57/527331157.db2.gz QYHDDDJIQPLJKA-RBBKRZOGSA-N 1 2 426.438 5.499 50 0 IKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]([NH2+][C@@H]1CCOc2ccccc21)c1ccccc1 ZINC000012750524 527331805 /nfs/dbraw/zinc/33/18/05/527331805.db2.gz QYHDDDJIQPLJKA-IFMALSPDSA-N 1 2 426.438 5.499 50 0 IKAALO O=C(Nc1cccc(F)c1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021161932 527349343 /nfs/dbraw/zinc/34/93/43/527349343.db2.gz QODXRLMHBROMPW-UHFFFAOYSA-N 1 2 446.501 5.218 50 0 IKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(C2SCCS2)cc1)c1ccc(Cl)cc1 ZINC000016262350 527452854 /nfs/dbraw/zinc/45/28/54/527452854.db2.gz XTBBYXXLJYGVQV-SFHVURJKSA-N 1 2 429.998 5.072 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000012560379 527464513 /nfs/dbraw/zinc/46/45/13/527464513.db2.gz NILMCKLMEKTDHK-HSZRJFAPSA-N 1 2 449.913 5.311 50 0 IKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccsc1)CCCC2)c1ccccc1 ZINC000035476879 527541823 /nfs/dbraw/zinc/54/18/23/527541823.db2.gz QLFPZOHRGRUPPF-QHCPKHFHSA-N 1 2 445.613 6.537 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccccn1)CCCC2)c1ccccc1 ZINC000035476866 527542233 /nfs/dbraw/zinc/54/22/33/527542233.db2.gz ZRQJTCKEHSCTLK-XMMPIXPASA-N 1 2 440.572 5.871 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[NH2+][C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000012748828 527543525 /nfs/dbraw/zinc/54/35/25/527543525.db2.gz KMHPGBJNARJRJI-RUZDIDTESA-N 1 2 428.511 5.098 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+](C)[C@H](C)c1ccc(Cl)cc1Cl ZINC000040063187 527544163 /nfs/dbraw/zinc/54/41/63/527544163.db2.gz SPTGZUPRBPYPCG-OAHLLOKOSA-N 1 2 431.367 5.427 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+](C)[C@H](C)c1ccc(Cl)cc1Cl ZINC000040063187 527544174 /nfs/dbraw/zinc/54/41/74/527544174.db2.gz SPTGZUPRBPYPCG-OAHLLOKOSA-N 1 2 431.367 5.427 50 0 IKAALO OCCn1c(C[N@@H+]2CCCC[C@H]2c2nc3ccccc3s2)nc2ccc(Cl)cc21 ZINC000012559634 527576358 /nfs/dbraw/zinc/57/63/58/527576358.db2.gz CWHDDMBDIYCBQE-SFHVURJKSA-N 1 2 426.973 5.019 50 0 IKAALO OCCn1c(C[N@H+]2CCCC[C@H]2c2nc3ccccc3s2)nc2ccc(Cl)cc21 ZINC000012559634 527576362 /nfs/dbraw/zinc/57/63/62/527576362.db2.gz CWHDDMBDIYCBQE-SFHVURJKSA-N 1 2 426.973 5.019 50 0 IKAALO O=C(C=Cc1c[nH]c[nH+]1)N(Cc1ccc(OC2CCCCCCC2)cc1)Cc1cccnc1 ZINC000012150869 527601857 /nfs/dbraw/zinc/60/18/57/527601857.db2.gz XJSAPJYFWIFTNR-NTCAYCPXSA-N 1 2 444.579 5.539 50 0 IKAALO FC(F)(F)c1ccc([C@H]2[C@H]3C(=NN2c2cc(Cl)ccc2Cl)C2CC[NH+]3CC2)cc1 ZINC000020458363 527684542 /nfs/dbraw/zinc/68/45/42/527684542.db2.gz HPZOIPIGTUOSOD-VQTJNVASSA-N 1 2 440.296 6.024 50 0 IKAALO FC(F)(F)c1cccc(CSc2nc3cccnc3n2Cc2cn3ccccc3[nH+]2)c1 ZINC000020927680 527685670 /nfs/dbraw/zinc/68/56/70/527685670.db2.gz DXZPVLITZSXHLV-UHFFFAOYSA-N 1 2 439.466 5.438 50 0 IKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1 ZINC000000703724 555543919 /nfs/dbraw/zinc/54/39/19/555543919.db2.gz GZIJERBGZJUSKF-JOCHJYFZSA-N 1 2 433.533 5.815 50 0 IKAALO COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000001069411 555620259 /nfs/dbraw/zinc/62/02/59/555620259.db2.gz VAVTUCGHBGLNHF-RUZDIDTESA-N 1 2 438.531 5.589 50 0 IKAALO Cc1cc2[nH+]cn(C[C@H](O)COc3ccc4cc(Br)ccc4c3)c2cc1C ZINC000001111347 555631724 /nfs/dbraw/zinc/63/17/24/555631724.db2.gz JUPNWGYYXTZJLF-IBGZPJMESA-N 1 2 425.326 5.009 50 0 IKAALO CC[NH+](CC)c1ccc(CCO[C@@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 ZINC000002162089 555751208 /nfs/dbraw/zinc/75/12/08/555751208.db2.gz KVORXFSGFDCMRC-MHZLTWQESA-N 1 2 438.011 6.142 50 0 IKAALO Fc1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)cc1 ZINC000034755730 555900777 /nfs/dbraw/zinc/90/07/77/555900777.db2.gz WDVOHGSTIJAECI-UHFFFAOYSA-N 1 2 436.506 5.096 50 0 IKAALO Fc1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)cc1 ZINC000034755730 555900779 /nfs/dbraw/zinc/90/07/79/555900779.db2.gz WDVOHGSTIJAECI-UHFFFAOYSA-N 1 2 436.506 5.096 50 0 IKAALO Cc1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)cc1 ZINC000034755724 555900842 /nfs/dbraw/zinc/90/08/42/555900842.db2.gz ATHMUXHLYPRZRR-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO Cc1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)cc1 ZINC000034755724 555900843 /nfs/dbraw/zinc/90/08/43/555900843.db2.gz ATHMUXHLYPRZRR-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO Cc1cccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)c1 ZINC000034756032 555901070 /nfs/dbraw/zinc/90/10/70/555901070.db2.gz JAVOLMQRBFCCBJ-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO Cc1cccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)c1 ZINC000034756032 555901074 /nfs/dbraw/zinc/90/10/74/555901074.db2.gz JAVOLMQRBFCCBJ-UHFFFAOYSA-N 1 2 432.543 5.265 50 0 IKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2ccsc2)CC3)cc1 ZINC000034755984 555901082 /nfs/dbraw/zinc/90/10/82/555901082.db2.gz SVTKMKQGBKXDTQ-UHFFFAOYSA-N 1 2 434.609 5.433 50 0 IKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2ccsc2)CC3)cc1 ZINC000034755984 555901084 /nfs/dbraw/zinc/90/10/84/555901084.db2.gz SVTKMKQGBKXDTQ-UHFFFAOYSA-N 1 2 434.609 5.433 50 0 IKAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000034907156 555920598 /nfs/dbraw/zinc/92/05/98/555920598.db2.gz KSPVDSVVBIFSDR-UHFFFAOYSA-N 1 2 431.367 5.323 50 0 IKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1OC ZINC000002713993 556129533 /nfs/dbraw/zinc/12/95/33/556129533.db2.gz JSGMOJMNEAAISV-UHFFFAOYSA-N 1 2 440.478 5.987 50 0 IKAALO CCOc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(OC)cc2)cc1 ZINC000002714695 556129857 /nfs/dbraw/zinc/12/98/57/556129857.db2.gz IHXNVIWQHWORHC-UHFFFAOYSA-N 1 2 436.515 6.238 50 0 IKAALO COc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 ZINC000002714994 556130107 /nfs/dbraw/zinc/13/01/07/556130107.db2.gz YVMMFGDIVSZYBC-UHFFFAOYSA-N 1 2 426.907 6.493 50 0 IKAALO Cc1cccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)c1 ZINC000002975012 556153191 /nfs/dbraw/zinc/15/31/91/556153191.db2.gz DXUZPYPEVRQGRD-UHFFFAOYSA-N 1 2 444.460 7.158 50 0 IKAALO C[N@H+](Cc1nc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)Cc1ccccc1 ZINC000008616500 556192683 /nfs/dbraw/zinc/19/26/83/556192683.db2.gz JFKQFVYQODNXKT-BQYQJAHWSA-N 1 2 441.375 5.910 50 0 IKAALO C[N@@H+](Cc1nc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)Cc1ccccc1 ZINC000008616500 556192685 /nfs/dbraw/zinc/19/26/85/556192685.db2.gz JFKQFVYQODNXKT-BQYQJAHWSA-N 1 2 441.375 5.910 50 0 IKAALO COc1ccc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccccc2)cc1OC ZINC000009288485 556272794 /nfs/dbraw/zinc/27/27/94/556272794.db2.gz XSWBGWDILKLQHE-XMMPIXPASA-N 1 2 440.503 5.090 50 0 IKAALO COc1ccc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccccc2)cc1OC ZINC000009288484 556272825 /nfs/dbraw/zinc/27/28/25/556272825.db2.gz XSWBGWDILKLQHE-DEOSSOPVSA-N 1 2 440.503 5.090 50 0 IKAALO Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000009462230 556293116 /nfs/dbraw/zinc/29/31/16/556293116.db2.gz VWQIASPGQISLOM-DHIUTWEWSA-N 1 2 448.860 5.422 50 0 IKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCc3ccc(C)cc3)n2n1 ZINC000009831118 556312621 /nfs/dbraw/zinc/31/26/21/556312621.db2.gz JBWJUHXERFTVNR-UHFFFAOYSA-N 1 2 447.546 5.099 50 0 IKAALO O=C(c1ccccc1-c1[nH]cc[nH+]1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccc1F ZINC000011753993 556348838 /nfs/dbraw/zinc/34/88/38/556348838.db2.gz VULYHADMXLXPDI-RUZDIDTESA-N 1 2 436.490 5.485 50 0 IKAALO O=C(c1cccc(-c2[nH]cc[nH+]2)c1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccc1F ZINC000011819236 556361022 /nfs/dbraw/zinc/36/10/22/556361022.db2.gz YNPGVZQALKQNKM-RUZDIDTESA-N 1 2 436.490 5.485 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)[N@H+](C)Cc1ccccc1N1CCCC1 ZINC000014071092 556361184 /nfs/dbraw/zinc/36/11/84/556361184.db2.gz INQDTUWPTMBWGF-MHZLTWQESA-N 1 2 443.591 5.416 50 0 IKAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)[N@@H+](C)Cc1ccccc1N1CCCC1 ZINC000014071092 556361185 /nfs/dbraw/zinc/36/11/85/556361185.db2.gz INQDTUWPTMBWGF-MHZLTWQESA-N 1 2 443.591 5.416 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(C)c1C ZINC000011819533 556361554 /nfs/dbraw/zinc/36/15/54/556361554.db2.gz PDQRXXITASTVHI-JOCHJYFZSA-N 1 2 434.515 5.628 50 0 IKAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(C)c1C ZINC000011819533 556361556 /nfs/dbraw/zinc/36/15/56/556361556.db2.gz PDQRXXITASTVHI-JOCHJYFZSA-N 1 2 434.515 5.628 50 0 IKAALO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+][C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000014123650 556372571 /nfs/dbraw/zinc/37/25/71/556372571.db2.gz ZBDIALSRJLAXIC-AREMUKBSSA-N 1 2 442.538 5.157 50 0 IKAALO Cc1cccc2sc(N(Cc3ccccc3)C(=O)C[N@H+]3CCC[C@H]3c3cccn3C)nc21 ZINC000014129520 556374602 /nfs/dbraw/zinc/37/46/02/556374602.db2.gz GWSWFZFLHGCHMV-QFIPXVFZSA-N 1 2 444.604 5.314 50 0 IKAALO Cc1cccc2sc(N(Cc3ccccc3)C(=O)C[N@@H+]3CCC[C@H]3c3cccn3C)nc21 ZINC000014129520 556374606 /nfs/dbraw/zinc/37/46/06/556374606.db2.gz GWSWFZFLHGCHMV-QFIPXVFZSA-N 1 2 444.604 5.314 50 0 IKAALO COc1ccc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1F ZINC000011937637 556379530 /nfs/dbraw/zinc/37/95/30/556379530.db2.gz UPURLDBLQUIESX-QHCPKHFHSA-N 1 2 435.499 5.015 50 0 IKAALO COc1ccc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1F ZINC000011937637 556379534 /nfs/dbraw/zinc/37/95/34/556379534.db2.gz UPURLDBLQUIESX-QHCPKHFHSA-N 1 2 435.499 5.015 50 0 IKAALO CC[C@H](c1nnc(SCC(=O)c2oc3ccccc3c2C)n1Cc1ccccc1)[NH+](C)C ZINC000014186186 556385989 /nfs/dbraw/zinc/38/59/89/556385989.db2.gz HZADSRJTJRKODY-HXUWFJFHSA-N 1 2 448.592 5.369 50 0 IKAALO CC[C@@H](c1nnc(SCC(=O)c2oc3ccccc3c2C)n1Cc1ccccc1)[NH+](C)C ZINC000014186188 556386149 /nfs/dbraw/zinc/38/61/49/556386149.db2.gz HZADSRJTJRKODY-FQEVSTJZSA-N 1 2 448.592 5.369 50 0 IKAALO Cc1sc2nc(-c3cccs3)nc(Sc3nnc(C[NH+]4CCCCC4)o3)c2c1C ZINC000014199181 556390355 /nfs/dbraw/zinc/39/03/55/556390355.db2.gz SXACORFZBYBLRX-UHFFFAOYSA-N 1 2 443.623 5.557 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C)Cc2nc(C)cs2)cc1F ZINC000012072491 556396089 /nfs/dbraw/zinc/39/60/89/556396089.db2.gz JYKIVPMGKMZHBU-UHFFFAOYSA-N 1 2 436.556 5.392 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+](C)Cc2nc(C)cs2)cc1F ZINC000012072491 556396091 /nfs/dbraw/zinc/39/60/91/556396091.db2.gz JYKIVPMGKMZHBU-UHFFFAOYSA-N 1 2 436.556 5.392 50 0 IKAALO COCc1c2ccccc2oc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000014254432 556410405 /nfs/dbraw/zinc/41/04/05/556410405.db2.gz XVAIALLSAWQQSQ-UHFFFAOYSA-N 1 2 440.543 5.127 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012977946 556422730 /nfs/dbraw/zinc/42/27/30/556422730.db2.gz DPWRBLURZLIBRP-MUUNZHRXSA-N 1 2 444.575 5.215 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012977946 556422733 /nfs/dbraw/zinc/42/27/33/556422733.db2.gz DPWRBLURZLIBRP-MUUNZHRXSA-N 1 2 444.575 5.215 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccccc1SC)CC2 ZINC000012978564 556423093 /nfs/dbraw/zinc/42/30/93/556423093.db2.gz UUQFUUWEZHASNJ-SANMLTNESA-N 1 2 448.588 5.012 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccccc1SC)CC2 ZINC000012978564 556423097 /nfs/dbraw/zinc/42/30/97/556423097.db2.gz UUQFUUWEZHASNJ-SANMLTNESA-N 1 2 448.588 5.012 50 0 IKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012982787 556425463 /nfs/dbraw/zinc/42/54/63/556425463.db2.gz RQDLBBOHMYHMRC-OAQYLSRUSA-N 1 2 432.998 5.366 50 0 IKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012982787 556425464 /nfs/dbraw/zinc/42/54/64/556425464.db2.gz RQDLBBOHMYHMRC-OAQYLSRUSA-N 1 2 432.998 5.366 50 0 IKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012982788 556425468 /nfs/dbraw/zinc/42/54/68/556425468.db2.gz RQDLBBOHMYHMRC-NRFANRHFSA-N 1 2 432.998 5.366 50 0 IKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012982788 556425470 /nfs/dbraw/zinc/42/54/70/556425470.db2.gz RQDLBBOHMYHMRC-NRFANRHFSA-N 1 2 432.998 5.366 50 0 IKAALO Cc1cccn2cc(COc3ccc(C(=O)Nc4nc5c(s4)C[C@@H](C)CC5)cc3)[nH+]c12 ZINC000014847112 556449724 /nfs/dbraw/zinc/44/97/24/556449724.db2.gz WTLBUTLIAPGEHC-HNNXBMFYSA-N 1 2 432.549 5.055 50 0 IKAALO CC(C)(C)c1ccc(-c2nn(C[NH+]3CCCCCC3)c(=S)n2Cc2ccccc2)cc1 ZINC000013071198 556453408 /nfs/dbraw/zinc/45/34/08/556453408.db2.gz XCGOAOZSZLCVBB-UHFFFAOYSA-N 1 2 434.653 6.260 50 0 IKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCCCC1 ZINC000014880457 556453466 /nfs/dbraw/zinc/45/34/66/556453466.db2.gz IXYZQFCWJBHZIS-HXUWFJFHSA-N 1 2 449.620 5.394 50 0 IKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCCCC1 ZINC000014880457 556453471 /nfs/dbraw/zinc/45/34/71/556453471.db2.gz IXYZQFCWJBHZIS-HXUWFJFHSA-N 1 2 449.620 5.394 50 0 IKAALO CCOC(C(=O)Nc1ccc2c(c1)[nH+]c1n2CCCCC1)(c1ccccc1)c1ccccc1 ZINC000013095984 556456679 /nfs/dbraw/zinc/45/66/79/556456679.db2.gz NYTCJNGLHVCOCR-UHFFFAOYSA-N 1 2 439.559 5.682 50 0 IKAALO CCn1c(=S)n(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013098354 556459129 /nfs/dbraw/zinc/45/91/29/556459129.db2.gz MFSZHPBSVAXFFC-KSSFIOAISA-N 1 2 425.429 6.020 50 0 IKAALO CCn1c(=S)n(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)nc1-c1ccc(Cl)cc1Cl ZINC000013098354 556459133 /nfs/dbraw/zinc/45/91/33/556459133.db2.gz MFSZHPBSVAXFFC-KSSFIOAISA-N 1 2 425.429 6.020 50 0 IKAALO c1csc([C@H]2CCCC[N@H+]2Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000014970175 556466818 /nfs/dbraw/zinc/46/68/18/556466818.db2.gz DZZMWABRVAOLHO-OAQYLSRUSA-N 1 2 444.560 5.452 50 0 IKAALO c1csc([C@H]2CCCC[N@@H+]2Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000014970175 556466821 /nfs/dbraw/zinc/46/68/21/556466821.db2.gz DZZMWABRVAOLHO-OAQYLSRUSA-N 1 2 444.560 5.452 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@@H]2c2nccs2)c(F)c1 ZINC000014973835 556467713 /nfs/dbraw/zinc/46/77/13/556467713.db2.gz UTPCZILJLAFYDS-JOCHJYFZSA-N 1 2 434.540 5.481 50 0 IKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+]2CCC[C@@H]2c2nccs2)c(F)c1 ZINC000014973835 556467715 /nfs/dbraw/zinc/46/77/15/556467715.db2.gz UTPCZILJLAFYDS-JOCHJYFZSA-N 1 2 434.540 5.481 50 0 IKAALO O[C@H](c1ccc2c(c1)C[N@@H+](Cc1cccnc1)CCO2)C(c1ccccc1)c1ccccc1 ZINC000014991428 556474995 /nfs/dbraw/zinc/47/49/95/556474995.db2.gz GJDNROXVPRTSEQ-GDLZYMKVSA-N 1 2 436.555 5.342 50 0 IKAALO O[C@H](c1ccc2c(c1)C[N@H+](Cc1cccnc1)CCO2)C(c1ccccc1)c1ccccc1 ZINC000014991428 556474997 /nfs/dbraw/zinc/47/49/97/556474997.db2.gz GJDNROXVPRTSEQ-GDLZYMKVSA-N 1 2 436.555 5.342 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c1 ZINC000013128142 556477061 /nfs/dbraw/zinc/47/70/61/556477061.db2.gz WUSKQRVBLGGRQD-FQEVSTJZSA-N 1 2 447.560 5.006 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)c1 ZINC000013128142 556477066 /nfs/dbraw/zinc/47/70/66/556477066.db2.gz WUSKQRVBLGGRQD-FQEVSTJZSA-N 1 2 447.560 5.006 50 0 IKAALO COc1ccc(Cc2noc(C[N@H+](C)Cc3ccc(Oc4ccccc4)cc3)n2)cc1OC ZINC000015063313 556491107 /nfs/dbraw/zinc/49/11/07/556491107.db2.gz JFMIGADYSYWHKO-UHFFFAOYSA-N 1 2 445.519 5.102 50 0 IKAALO COc1ccc(Cc2noc(C[N@@H+](C)Cc3ccc(Oc4ccccc4)cc3)n2)cc1OC ZINC000015063313 556491110 /nfs/dbraw/zinc/49/11/10/556491110.db2.gz JFMIGADYSYWHKO-UHFFFAOYSA-N 1 2 445.519 5.102 50 0 IKAALO COc1cccc2c1OCCC[N@H+](Cc1nc(-c3cccc(C(F)(F)F)c3)oc1C)C2 ZINC000015064338 556491633 /nfs/dbraw/zinc/49/16/33/556491633.db2.gz RFOPFVBDBKWCHH-UHFFFAOYSA-N 1 2 432.442 5.462 50 0 IKAALO COc1cccc2c1OCCC[N@@H+](Cc1nc(-c3cccc(C(F)(F)F)c3)oc1C)C2 ZINC000015064338 556491636 /nfs/dbraw/zinc/49/16/36/556491636.db2.gz RFOPFVBDBKWCHH-UHFFFAOYSA-N 1 2 432.442 5.462 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000013163926 556495162 /nfs/dbraw/zinc/49/51/62/556495162.db2.gz HZMKDPZQOBVFMG-AREMUKBSSA-N 1 2 442.588 5.137 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000013163926 556495164 /nfs/dbraw/zinc/49/51/64/556495164.db2.gz HZMKDPZQOBVFMG-AREMUKBSSA-N 1 2 442.588 5.137 50 0 IKAALO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[NH+]1CCN(c2ccccn2)CC1 ZINC000015072175 556496736 /nfs/dbraw/zinc/49/67/36/556496736.db2.gz UATHFBQKHWPINM-UHFFFAOYSA-N 1 2 426.520 5.160 50 0 IKAALO C[C@H](c1cccc(NC(=O)c2ccccc2)c1)[N@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000011088104 556537737 /nfs/dbraw/zinc/53/77/37/556537737.db2.gz COYXKENZRWYIDL-QGZVFWFLSA-N 1 2 446.938 5.835 50 0 IKAALO C[C@H](c1cccc(NC(=O)c2ccccc2)c1)[N@@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000011088104 556537739 /nfs/dbraw/zinc/53/77/39/556537739.db2.gz COYXKENZRWYIDL-QGZVFWFLSA-N 1 2 446.938 5.835 50 0 IKAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccccc2SC)cc1SC(F)(F)F ZINC000072305142 556550228 /nfs/dbraw/zinc/55/02/28/556550228.db2.gz LTEOYFRXTFUNSF-UHFFFAOYSA-N 1 2 430.517 5.100 50 0 IKAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccccc2SC)cc1SC(F)(F)F ZINC000072305142 556550230 /nfs/dbraw/zinc/55/02/30/556550230.db2.gz LTEOYFRXTFUNSF-UHFFFAOYSA-N 1 2 430.517 5.100 50 0 IKAALO Cc1cccc(/C=C(/C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c2cccs2)c1 ZINC000032906910 556554669 /nfs/dbraw/zinc/55/46/69/556554669.db2.gz DYCMBXVGVLISJB-OQKWZONESA-N 1 2 446.620 5.168 50 0 IKAALO CCc1ccccc1NC(=O)Nc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1 ZINC000033408100 556563658 /nfs/dbraw/zinc/56/36/58/556563658.db2.gz ANFUCONBIBSASX-UHFFFAOYSA-N 1 2 443.547 5.498 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2ccccc2Br)cc1 ZINC000032960746 556570798 /nfs/dbraw/zinc/57/07/98/556570798.db2.gz JFVBBTGELHIZSH-UHFFFAOYSA-N 1 2 448.364 5.856 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2cccc(Br)c2)cc1 ZINC000032960874 556571079 /nfs/dbraw/zinc/57/10/79/556571079.db2.gz MKJBVZTUHWYXPE-UHFFFAOYSA-N 1 2 434.337 5.373 50 0 IKAALO Cc1cc(C)nc(SCc2ccccc2C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)n1 ZINC000032970947 556589113 /nfs/dbraw/zinc/58/91/13/556589113.db2.gz FIVYHSNVTNUVTL-IBGZPJMESA-N 1 2 443.576 5.062 50 0 IKAALO Cc1cc(C)nc(SCc2ccccc2C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)n1 ZINC000032970946 556589117 /nfs/dbraw/zinc/58/91/17/556589117.db2.gz FIVYHSNVTNUVTL-LJQANCHMSA-N 1 2 443.576 5.062 50 0 IKAALO CCCOc1c(Cl)cc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OC ZINC000016262421 556595131 /nfs/dbraw/zinc/59/51/31/556595131.db2.gz BELHGBQGHXYRDD-LJQANCHMSA-N 1 2 448.350 5.044 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccccc1F)CCCC2)c1ccco1 ZINC000038547384 556613925 /nfs/dbraw/zinc/61/39/25/556613925.db2.gz ZRVMTOCALMPVHW-HSZRJFAPSA-N 1 2 447.535 6.208 50 0 IKAALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccco2)cc1 ZINC000038547008 556614005 /nfs/dbraw/zinc/61/40/05/556614005.db2.gz ZOTMIVMCPHRVEJ-QFIPXVFZSA-N 1 2 433.533 5.897 50 0 IKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2ccc(C(C)C)cc2)c(NC(=O)c2ccco2)s1 ZINC000038550555 556614372 /nfs/dbraw/zinc/61/43/72/556614372.db2.gz FDHDSGHWXDNPCF-HSZRJFAPSA-N 1 2 431.561 6.622 50 0 IKAALO Cc1ccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550638 556614383 /nfs/dbraw/zinc/61/43/83/556614383.db2.gz GCNAMRAFOAWYKM-DEOSSOPVSA-N 1 2 443.572 6.377 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccc(F)cc1)CCCC2)c1ccco1 ZINC000038550624 556614412 /nfs/dbraw/zinc/61/44/12/556614412.db2.gz SAWMWGUMVCTYGH-HSZRJFAPSA-N 1 2 447.535 6.208 50 0 IKAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N[C@H]4CCSc5ccccc54)cc3)cn2c1 ZINC000011703831 556621662 /nfs/dbraw/zinc/62/16/62/556621662.db2.gz UAQWKBSCKBRATJ-QFIPXVFZSA-N 1 2 429.545 5.189 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000016672235 556621914 /nfs/dbraw/zinc/62/19/14/556621914.db2.gz KPGUJBVJBJEBOP-DEOSSOPVSA-N 1 2 429.894 5.783 50 0 IKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000016672235 556621916 /nfs/dbraw/zinc/62/19/16/556621916.db2.gz KPGUJBVJBJEBOP-DEOSSOPVSA-N 1 2 429.894 5.783 50 0 IKAALO CCOc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016672178 556621967 /nfs/dbraw/zinc/62/19/67/556621967.db2.gz ZDEMKRSXFDGTEE-SANMLTNESA-N 1 2 437.967 5.904 50 0 IKAALO CCOc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016672178 556621970 /nfs/dbraw/zinc/62/19/70/556621970.db2.gz ZDEMKRSXFDGTEE-SANMLTNESA-N 1 2 437.967 5.904 50 0 IKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1O ZINC000016672187 556622094 /nfs/dbraw/zinc/62/20/94/556622094.db2.gz VFLPLVCTYRBKSG-RUZDIDTESA-N 1 2 439.939 5.219 50 0 IKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1O ZINC000016672187 556622097 /nfs/dbraw/zinc/62/20/97/556622097.db2.gz VFLPLVCTYRBKSG-RUZDIDTESA-N 1 2 439.939 5.219 50 0 IKAALO c1ccc(-c2cc(-c3nn4c(C[NH+]5CCCCC5)nnc4s3)c3ccccc3n2)cc1 ZINC000040267339 556634207 /nfs/dbraw/zinc/63/42/07/556634207.db2.gz VVHJLKFVGYREON-UHFFFAOYSA-N 1 2 426.549 5.054 50 0 IKAALO CCOC(=O)[C@@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1OC ZINC000016757509 556639244 /nfs/dbraw/zinc/63/92/44/556639244.db2.gz CORMOPHCFGFPIX-OAQYLSRUSA-N 1 2 447.560 5.530 50 0 IKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)[nH+]1 ZINC000017013176 556652782 /nfs/dbraw/zinc/65/27/82/556652782.db2.gz KVKGYDHZBGCVCU-UHFFFAOYSA-N 1 2 425.895 5.174 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)CCc4ccccc4)cc3)nc(C)[nH+]2)cc1 ZINC000033014175 556664631 /nfs/dbraw/zinc/66/46/31/556664631.db2.gz JBJIRPFFAVHRRE-UHFFFAOYSA-N 1 2 437.547 6.152 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)CCc4ccccc4)cc3)[nH+]c(C)n2)cc1 ZINC000033014175 556664634 /nfs/dbraw/zinc/66/46/34/556664634.db2.gz JBJIRPFFAVHRRE-UHFFFAOYSA-N 1 2 437.547 6.152 50 0 IKAALO CCOc1ccc(C(=O)Nc2cccc(CCc3[nH]c4ccccc4[nH+]3)c2)cc1OCC ZINC000033019607 556684340 /nfs/dbraw/zinc/68/43/40/556684340.db2.gz WRUZFESVNAMEEJ-UHFFFAOYSA-N 1 2 429.520 5.398 50 0 IKAALO Clc1ccc(/C=C/C=[NH+]/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 ZINC000002051963 556686132 /nfs/dbraw/zinc/68/61/32/556686132.db2.gz OCAIBBVBNONNEU-ZOMGDLOTSA-N 1 2 427.718 7.871 50 0 IKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1NCc1cccc(Br)c1 ZINC000072328533 556725866 /nfs/dbraw/zinc/72/58/66/556725866.db2.gz DZUHSWHROVARTB-UHFFFAOYSA-N 1 2 446.776 5.745 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1ccc(C(F)(F)F)cc1)N1CCSCC1 ZINC000072328510 556725967 /nfs/dbraw/zinc/72/59/67/556725967.db2.gz GHJHXFJQJUCWLU-UHFFFAOYSA-N 1 2 449.473 5.194 50 0 IKAALO Cc1ccc(N2CC[N@H+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)[C@H](C)C2)cc1 ZINC000055042659 556732703 /nfs/dbraw/zinc/73/27/03/556732703.db2.gz IDFNGHDVQTTWET-JOCHJYFZSA-N 1 2 438.575 5.269 50 0 IKAALO Cc1ccc(N2CC[N@@H+](Cc3nc(C(c4ccccc4)c4ccccc4)no3)[C@H](C)C2)cc1 ZINC000055042659 556732706 /nfs/dbraw/zinc/73/27/06/556732706.db2.gz IDFNGHDVQTTWET-JOCHJYFZSA-N 1 2 438.575 5.269 50 0 IKAALO Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc4[nH]c(C5CCC5)[nH+]c4c3)c12 ZINC000058139921 556761042 /nfs/dbraw/zinc/76/10/42/556761042.db2.gz BGIUJKLWWKLMSI-UHFFFAOYSA-N 1 2 436.519 5.340 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@@H](C)[N@H+]1CC=C(c3ccccc3)CC1)oc1ccccc12 ZINC000003292527 556806962 /nfs/dbraw/zinc/80/69/62/556806962.db2.gz OXNVDTPFHPOECC-GOSISDBHSA-N 1 2 426.516 5.711 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@@H](C)[N@@H+]1CC=C(c3ccccc3)CC1)oc1ccccc12 ZINC000003292527 556806963 /nfs/dbraw/zinc/80/69/63/556806963.db2.gz OXNVDTPFHPOECC-GOSISDBHSA-N 1 2 426.516 5.711 50 0 IKAALO O=C(c1c[nH+]c2ccccc2c1Nc1ccc(Br)cc1F)N1CCSCC1 ZINC000064471868 556824413 /nfs/dbraw/zinc/82/44/13/556824413.db2.gz MQLHMMGUHJZBOB-UHFFFAOYSA-N 1 2 446.345 5.069 50 0 IKAALO O=C(NC1CCCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002446 556830711 /nfs/dbraw/zinc/83/07/11/556830711.db2.gz LMJRYOYHASDXGS-UHFFFAOYSA-N 1 2 428.580 5.014 50 0 IKAALO O=C(NCCC1=CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002493 556830780 /nfs/dbraw/zinc/83/07/80/556830780.db2.gz SDKHYSIGALKIOE-UHFFFAOYSA-N 1 2 440.591 5.182 50 0 IKAALO O=C(c1cc(Br)cs1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019633427 556833751 /nfs/dbraw/zinc/83/37/51/556833751.db2.gz PVXRLEGYIIUMDY-UHFFFAOYSA-N 1 2 441.394 5.058 50 0 IKAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000019683147 556841796 /nfs/dbraw/zinc/84/17/96/556841796.db2.gz XWBCKKPYRUUVQU-UHFFFAOYSA-N 1 2 431.319 5.338 50 0 IKAALO Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000008725973 556843534 /nfs/dbraw/zinc/84/35/34/556843534.db2.gz OGMPFPCJFSIQOP-GOSISDBHSA-N 1 2 445.592 5.016 50 0 IKAALO Cc1ccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c(C)c1 ZINC000033106583 556859179 /nfs/dbraw/zinc/85/91/79/556859179.db2.gz IUQKAWUBQFIOCG-UHFFFAOYSA-N 1 2 439.563 5.056 50 0 IKAALO O=C(Nc1ccc(Cl)cc1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106559 556859253 /nfs/dbraw/zinc/85/92/53/556859253.db2.gz PBYIHRTTWMQMFS-UHFFFAOYSA-N 1 2 445.954 5.092 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(C)cc1C ZINC000033116520 556862345 /nfs/dbraw/zinc/86/23/45/556862345.db2.gz PCDNDRULGMCCEO-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO O=S(=O)(Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1)c1cccc(C(F)(F)F)c1 ZINC000033116555 556862449 /nfs/dbraw/zinc/86/24/49/556862449.db2.gz SAOVAOGKRNFABF-UHFFFAOYSA-N 1 2 445.466 5.168 50 0 IKAALO Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(CCc3[nH]c4ccccc4[nH+]3)c2)c1C ZINC000033116554 556862483 /nfs/dbraw/zinc/86/24/83/556862483.db2.gz DFTNXYDITVJZBL-UHFFFAOYSA-N 1 2 433.577 5.383 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(F)c(C)c2)c1 ZINC000033116541 556862539 /nfs/dbraw/zinc/86/25/39/556862539.db2.gz JYFSZYRHALJUMN-UHFFFAOYSA-N 1 2 437.540 5.090 50 0 IKAALO CCOc1ccc(C2=C(C[NH+]3CCOCC3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000019721058 556876478 /nfs/dbraw/zinc/87/64/78/556876478.db2.gz NULFYNLVJABQEB-MHZLTWQESA-N 1 2 427.544 5.353 50 0 IKAALO O=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000033141655 556878002 /nfs/dbraw/zinc/87/80/02/556878002.db2.gz RFRBMRNGEOQTEJ-UHFFFAOYSA-N 1 2 449.473 5.191 50 0 IKAALO O=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000033141655 556878005 /nfs/dbraw/zinc/87/80/05/556878005.db2.gz RFRBMRNGEOQTEJ-UHFFFAOYSA-N 1 2 449.473 5.191 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)c3ccc(NC(C)=O)cc3)cc2)[nH+]c2ccccc21 ZINC000033252623 556893124 /nfs/dbraw/zinc/89/31/24/556893124.db2.gz MVWYUUSAKUCRKI-UHFFFAOYSA-N 1 2 426.520 5.052 50 0 IKAALO CCn1c(CCc2ccc(NC(=O)CCc3nc4ccccc4[nH]3)cc2)[nH+]c2ccccc21 ZINC000033252631 556893205 /nfs/dbraw/zinc/89/32/05/556893205.db2.gz BOYVZXNSTSOMLC-UHFFFAOYSA-N 1 2 437.547 5.289 50 0 IKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)[nH+]1 ZINC000072115547 556897933 /nfs/dbraw/zinc/89/79/33/556897933.db2.gz VHDQUXXSVOCYGY-UHFFFAOYSA-N 1 2 438.535 5.926 50 0 IKAALO COc1cccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCOCC2)c1OC ZINC000019773198 556913489 /nfs/dbraw/zinc/91/34/89/556913489.db2.gz LYGZCJMJAKLHKI-HSZRJFAPSA-N 1 2 441.612 5.426 50 0 IKAALO CCOc1ccc(C2=C(C[NH+]3CCOCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000019802687 556918052 /nfs/dbraw/zinc/91/80/52/556918052.db2.gz SDILMVGNWPKUBF-MHZLTWQESA-N 1 2 445.534 5.492 50 0 IKAALO CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](C)C3 ZINC000020023717 556966170 /nfs/dbraw/zinc/96/61/70/556966170.db2.gz UBMYGKNMDJVFOR-UHFFFAOYSA-N 1 2 427.639 5.416 50 0 IKAALO CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](C)C3 ZINC000020023717 556966172 /nfs/dbraw/zinc/96/61/72/556966172.db2.gz UBMYGKNMDJVFOR-UHFFFAOYSA-N 1 2 427.639 5.416 50 0 IKAALO CSc1nc(Cl)cc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000020031238 556968918 /nfs/dbraw/zinc/96/89/18/556968918.db2.gz QQFPWGQQAFIQHA-UHFFFAOYSA-N 1 2 446.954 5.042 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(F)c3C)cc2)[nH+]1 ZINC000072437051 556972635 /nfs/dbraw/zinc/97/26/35/556972635.db2.gz ILVMCDUHGITTPT-UHFFFAOYSA-N 1 2 434.519 5.610 50 0 IKAALO COc1ccccc1NC(=O)Nc1ccc(Nc2nc(N3CCCCC3)cc(C)[nH+]2)cc1 ZINC000072437737 556973107 /nfs/dbraw/zinc/97/31/07/556973107.db2.gz HPXBORNJUPCWRK-UHFFFAOYSA-N 1 2 432.528 5.172 50 0 IKAALO COc1ccc([C@H]2CC(c3ccc(N(C)C)cc3)=[NH+]N2C(=S)Nc2ccccc2)cc1 ZINC000097105091 556987670 /nfs/dbraw/zinc/98/76/70/556987670.db2.gz AVWJONZZGZTIHK-XMMPIXPASA-N 1 2 430.577 5.309 50 0 IKAALO CCCCCCn1c2ccccc2n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000020291642 557006010 /nfs/dbraw/zinc/00/60/10/557006010.db2.gz ULDNMMRJUXFKPW-QGZVFWFLSA-N 1 2 436.383 5.249 50 0 IKAALO CSc1nc2sc3c(c2c(SCc2c(Cl)cccc2Cl)n1)CC[N@H+](C)C3 ZINC000020390955 557012811 /nfs/dbraw/zinc/01/28/11/557012811.db2.gz WJBQSDPPSUUQSE-UHFFFAOYSA-N 1 2 442.462 6.000 50 0 IKAALO O=C(NCc1ccc(-n2cc[nH+]c2)nc1)c1ccc(-c2cc(Cl)cc(Cl)c2)s1 ZINC000096998770 557012759 /nfs/dbraw/zinc/01/27/59/557012759.db2.gz TXIWPUXJWDAZRI-UHFFFAOYSA-N 1 2 429.332 5.233 50 0 IKAALO CSc1nc2sc3c(c2c(SCc2c(Cl)cccc2Cl)n1)CC[N@@H+](C)C3 ZINC000020390955 557012813 /nfs/dbraw/zinc/01/28/13/557012813.db2.gz WJBQSDPPSUUQSE-UHFFFAOYSA-N 1 2 442.462 6.000 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000011287967 557077212 /nfs/dbraw/zinc/07/72/12/557077212.db2.gz CDAZLTLEBVCWKZ-OAQYLSRUSA-N 1 2 442.987 5.402 50 0 IKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000011287967 557077217 /nfs/dbraw/zinc/07/72/17/557077217.db2.gz CDAZLTLEBVCWKZ-OAQYLSRUSA-N 1 2 442.987 5.402 50 0 IKAALO Cc1ccc(F)c(NC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023330436 557084454 /nfs/dbraw/zinc/08/44/54/557084454.db2.gz PMZAKTBBYNJSCA-XMMPIXPASA-N 1 2 437.946 5.727 50 0 IKAALO O=C(c1cc(Cl)cnc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023335626 557084792 /nfs/dbraw/zinc/08/47/92/557084792.db2.gz DKMJROFRMXFZPB-OAQYLSRUSA-N 1 2 444.337 5.075 50 0 IKAALO C[C@@H](c1nnc(-c2cccc(Cl)c2)o1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023701672 557107926 /nfs/dbraw/zinc/10/79/26/557107926.db2.gz GUNOVFLKJVZLSK-AWEZNQCLSA-N 1 2 436.865 5.292 50 0 IKAALO COc1ccc([C@H](C(=O)NC2CCCC2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000049629703 557115965 /nfs/dbraw/zinc/11/59/65/557115965.db2.gz VRRGQMAVRWTYGJ-HHHXNRCGSA-N 1 2 428.576 5.498 50 0 IKAALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000004786475 557119297 /nfs/dbraw/zinc/11/92/97/557119297.db2.gz WYCBINHYUQABOH-JOCHJYFZSA-N 1 2 449.341 6.271 50 0 IKAALO CCc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000004787325 557119521 /nfs/dbraw/zinc/11/95/21/557119521.db2.gz KNFHKGYLPHPXTI-XMMPIXPASA-N 1 2 442.950 6.180 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccccc1Cl ZINC000004786793 557119983 /nfs/dbraw/zinc/11/99/83/557119983.db2.gz SMIDDVWKIBVAOA-QHCPKHFHSA-N 1 2 444.922 5.626 50 0 IKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccccc1F ZINC000004786555 557120024 /nfs/dbraw/zinc/12/00/24/557120024.db2.gz MRSDYMYHPHCCHU-QHCPKHFHSA-N 1 2 428.467 5.112 50 0 IKAALO Cc1ccccc1Nc1c(-c2cc(Br)ccc2F)[nH+]c2ccc(Cl)cn21 ZINC000004793945 557126147 /nfs/dbraw/zinc/12/61/47/557126147.db2.gz JGZAJZMHQIJWKY-UHFFFAOYSA-N 1 2 430.708 6.608 50 0 IKAALO Brc1cccc(-c2noc(C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)n2)c1 ZINC000023968709 557128722 /nfs/dbraw/zinc/12/87/22/557128722.db2.gz MOXDAEAERKMGSV-MRXNPFEDSA-N 1 2 441.354 5.446 50 0 IKAALO Brc1cccc(-c2noc(C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)n2)c1 ZINC000023968709 557128724 /nfs/dbraw/zinc/12/87/24/557128724.db2.gz MOXDAEAERKMGSV-MRXNPFEDSA-N 1 2 441.354 5.446 50 0 IKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](C)Cc2ccc(Br)s2)o1 ZINC000023968661 557128740 /nfs/dbraw/zinc/12/87/40/557128740.db2.gz RMMGPQQPWBDZIW-UHFFFAOYSA-N 1 2 445.342 5.156 50 0 IKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](C)Cc2ccc(Br)s2)o1 ZINC000023968661 557128742 /nfs/dbraw/zinc/12/87/42/557128742.db2.gz RMMGPQQPWBDZIW-UHFFFAOYSA-N 1 2 445.342 5.156 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000023989296 557130007 /nfs/dbraw/zinc/13/00/07/557130007.db2.gz IVZLMKDJORIDPN-NRFANRHFSA-N 1 2 439.562 5.025 50 0 IKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000023989296 557130009 /nfs/dbraw/zinc/13/00/09/557130009.db2.gz IVZLMKDJORIDPN-NRFANRHFSA-N 1 2 439.562 5.025 50 0 IKAALO CCCc1ccc([C@H]([NH2+]Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)C(C)C)cc1 ZINC000024767262 557165212 /nfs/dbraw/zinc/16/52/12/557165212.db2.gz ZUSODGZHRNDRPM-OAQYLSRUSA-N 1 2 426.561 5.369 50 0 IKAALO COc1ccc(Br)c(C(=O)Nc2ccccc2-c2cn3cccc(C)c3[nH+]2)c1 ZINC000206901336 557165742 /nfs/dbraw/zinc/16/57/42/557165742.db2.gz ZCUVJIBSRLOZGX-UHFFFAOYSA-N 1 2 436.309 5.333 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@@H](C)[N@H+]1CC=C(c3ccc(O)cc3)CC1)oc1ccccc12 ZINC000025062170 557193200 /nfs/dbraw/zinc/19/32/00/557193200.db2.gz RWLSIZBWMSKTIJ-QGZVFWFLSA-N 1 2 442.515 5.417 50 0 IKAALO COc1cc2c(cc1NC(=O)[C@@H](C)[N@@H+]1CC=C(c3ccc(O)cc3)CC1)oc1ccccc12 ZINC000025062170 557193204 /nfs/dbraw/zinc/19/32/04/557193204.db2.gz RWLSIZBWMSKTIJ-QGZVFWFLSA-N 1 2 442.515 5.417 50 0 IKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(Cc3ccc(C(=O)NC(C)C)cc3)c2cc1C ZINC000096278140 557193689 /nfs/dbraw/zinc/19/36/89/557193689.db2.gz FPZJQPJIJRHIPD-UHFFFAOYSA-N 1 2 445.994 6.084 50 0 IKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)s1 ZINC000096280619 557193932 /nfs/dbraw/zinc/19/39/32/557193932.db2.gz XRLLHSZQYNDNIY-LJQANCHMSA-N 1 2 441.666 6.052 50 0 IKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)s1 ZINC000096280619 557193935 /nfs/dbraw/zinc/19/39/35/557193935.db2.gz XRLLHSZQYNDNIY-LJQANCHMSA-N 1 2 441.666 6.052 50 0 IKAALO S=c1n(CCc2ccccc2)c2ccccc2n1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000025286250 557202404 /nfs/dbraw/zinc/20/24/04/557202404.db2.gz GMARCDIDTNSUQE-UHFFFAOYSA-N 1 2 425.601 6.162 50 0 IKAALO S=c1n(CCc2ccccc2)c2ccccc2n1C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000025286250 557202407 /nfs/dbraw/zinc/20/24/07/557202407.db2.gz GMARCDIDTNSUQE-UHFFFAOYSA-N 1 2 425.601 6.162 50 0 IKAALO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)Cc1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000025461914 557211226 /nfs/dbraw/zinc/21/12/26/557211226.db2.gz OWUFLDKPORAPPB-UHFFFAOYSA-N 1 2 436.389 5.652 50 0 IKAALO C[N@H+](Cc1ccc(Cl)c(Cl)c1)Cc1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000025461914 557211231 /nfs/dbraw/zinc/21/12/31/557211231.db2.gz OWUFLDKPORAPPB-UHFFFAOYSA-N 1 2 436.389 5.652 50 0 IKAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccccc1-c1ncc(-c2ccccc2)o1 ZINC000025666264 557220932 /nfs/dbraw/zinc/22/09/32/557220932.db2.gz MJVCMJFMSYHJSB-UHFFFAOYSA-N 1 2 434.499 5.183 50 0 IKAALO COc1ccc(Br)cc1-c1nc(CSc2[nH+]cc3ccccn32)cs1 ZINC000026407329 557240753 /nfs/dbraw/zinc/24/07/53/557240753.db2.gz WTZDLVQZTWDWGF-UHFFFAOYSA-N 1 2 432.368 5.521 50 0 IKAALO Cc1c(Cl)cccc1NC(=O)NCCn1c2ccccc2[nH+]c1CCc1ccccc1 ZINC000032951480 557244443 /nfs/dbraw/zinc/24/44/43/557244443.db2.gz UTABAIAGJJIKAI-UHFFFAOYSA-N 1 2 432.955 5.605 50 0 IKAALO Cc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1 ZINC000101350389 557280108 /nfs/dbraw/zinc/28/01/08/557280108.db2.gz DHQBDNZSHZEZSL-DEOSSOPVSA-N 1 2 447.542 5.397 50 0 IKAALO CCOc1ccc(CC(=O)Nc2ccc3[nH+]c(N(CC)CC)cc(C)c3c2)cc1OCC ZINC000033084697 557324382 /nfs/dbraw/zinc/32/43/82/557324382.db2.gz GXXUTWZFHVBKKX-UHFFFAOYSA-N 1 2 435.568 5.368 50 0 IKAALO Cc1oc(C(C)(C)C)cc1C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023330834 557342207 /nfs/dbraw/zinc/34/22/07/557342207.db2.gz ASPZHQBBVYEGSW-VWLOTQADSA-N 1 2 434.555 5.572 50 0 IKAALO CCOc1ccc(NC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023331883 557343944 /nfs/dbraw/zinc/34/39/44/557343944.db2.gz YGZOXHUGXADODI-VWLOTQADSA-N 1 2 449.982 5.678 50 0 IKAALO Cc1ccc(F)c(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000023333117 557347000 /nfs/dbraw/zinc/34/70/00/557347000.db2.gz VKRNJKROWGGTAW-UHFFFAOYSA-N 1 2 439.481 5.351 50 0 IKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023333958 557347924 /nfs/dbraw/zinc/34/79/24/557347924.db2.gz YZYBVLJXKIGGMO-QHCPKHFHSA-N 1 2 443.349 5.680 50 0 IKAALO Cc1ccc(F)c(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1F ZINC000023335628 557348335 /nfs/dbraw/zinc/34/83/35/557348335.db2.gz AFZMOXIFSIFNGU-DEOSSOPVSA-N 1 2 440.921 5.474 50 0 IKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023334601 557349502 /nfs/dbraw/zinc/34/95/02/557349502.db2.gz LRPYPEQAUBZXDR-QHCPKHFHSA-N 1 2 443.349 5.680 50 0 IKAALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@@H]2c1cccc(Cl)c1 ZINC000102664228 557362236 /nfs/dbraw/zinc/36/22/36/557362236.db2.gz CIGNDKGUGDYVTN-HXUWFJFHSA-N 1 2 436.968 6.546 50 0 IKAALO O=C(c1cccc2ccccc21)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023455481 557362350 /nfs/dbraw/zinc/36/23/50/557362350.db2.gz LBMNHKMTSNDJBA-MHZLTWQESA-N 1 2 440.974 6.041 50 0 IKAALO CC(C)(C)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000023485583 557363970 /nfs/dbraw/zinc/36/39/70/557363970.db2.gz SSNPRHSZLKKUAJ-UHFFFAOYSA-N 1 2 449.598 6.343 50 0 IKAALO CC(C)(C)c1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000023485583 557363973 /nfs/dbraw/zinc/36/39/73/557363973.db2.gz SSNPRHSZLKKUAJ-UHFFFAOYSA-N 1 2 449.598 6.343 50 0 IKAALO C[C@@H]1C[C@@H](C)C[NH+]([C@@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2Cl)C1 ZINC000102894181 557405992 /nfs/dbraw/zinc/40/59/92/557405992.db2.gz NSDJYQKFIXYEHY-HBUWYVDXSA-N 1 2 442.972 5.477 50 0 IKAALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCOCC4)n3c2)cc1 ZINC000096292286 557451383 /nfs/dbraw/zinc/45/13/83/557451383.db2.gz CQQLITVWMNPADZ-UHFFFAOYSA-N 1 2 445.950 5.357 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@H+](Cc2cccc(Cl)c2)[C@H](C)c2ccccc2)n1 ZINC000104959653 557469596 /nfs/dbraw/zinc/46/95/96/557469596.db2.gz PGWJLGRDFVKUOP-ZWKOTPCHSA-N 1 2 425.960 5.620 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@@H+](Cc2cccc(Cl)c2)[C@H](C)c2ccccc2)n1 ZINC000104959653 557469598 /nfs/dbraw/zinc/46/95/98/557469598.db2.gz PGWJLGRDFVKUOP-ZWKOTPCHSA-N 1 2 425.960 5.620 50 0 IKAALO C[C@H]1C(=O)[C@@H](C)[C@H](c2cccc(Br)c2)[NH2+][C@H]1c1cccc(Br)c1 ZINC000013154603 557527001 /nfs/dbraw/zinc/52/70/01/557527001.db2.gz QLAGUGWBFPPFDV-FVEFGIFQSA-N 1 2 437.175 5.439 50 0 IKAALO COc1ccccc1C1=C(C[NH+]2CCOCC2)[C@@H](c2ccc(F)cc2)c2ccccc2O1 ZINC000025178246 557528800 /nfs/dbraw/zinc/52/88/00/557528800.db2.gz ALSUGJCUGQVFHU-SANMLTNESA-N 1 2 431.507 5.102 50 0 IKAALO COc1ccccc1C1=C(C[NH+]2CCOCC2)[C@H](c2ccc(F)cc2)c2ccccc2O1 ZINC000025178255 557528819 /nfs/dbraw/zinc/52/88/19/557528819.db2.gz ALSUGJCUGQVFHU-AREMUKBSSA-N 1 2 431.507 5.102 50 0 IKAALO CCc1ccc(-c2cc(C(=O)Nc3ccc(CCc4[nH+]c5ccccc5n4C)cc3)n[nH]2)cc1 ZINC000045901813 557546738 /nfs/dbraw/zinc/54/67/38/557546738.db2.gz CBRMEAXWIDQXOG-UHFFFAOYSA-N 1 2 449.558 5.563 50 0 IKAALO CC(C)(C)OC(=O)NC1(c2noc([C@@H]3CCCC[N@@H+]3Cc3ccccc3)n2)CCCC1 ZINC000225630725 557754353 /nfs/dbraw/zinc/75/43/53/557754353.db2.gz LTXQVPIYGIREEN-IBGZPJMESA-N 1 2 426.561 5.091 50 0 IKAALO CC(C)(C)OC(=O)NC1(c2noc([C@@H]3CCCC[N@H+]3Cc3ccccc3)n2)CCCC1 ZINC000225630725 557754355 /nfs/dbraw/zinc/75/43/55/557754355.db2.gz LTXQVPIYGIREEN-IBGZPJMESA-N 1 2 426.561 5.091 50 0 IKAALO COC(=O)CN1C(c2ccc(Cl)cc2)=[NH+]c2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000001826718 562924804 /nfs/dbraw/zinc/92/48/04/562924804.db2.gz PPFSIISDLIQSBY-QFIPXVFZSA-N 1 2 425.315 5.650 50 0 IKAALO COC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000001837667 562924813 /nfs/dbraw/zinc/92/48/13/562924813.db2.gz UACIDLHDKXVDTL-JOCHJYFZSA-N 1 2 425.315 5.650 50 0 aggregator IKAALO COC(=O)CN1C(c2ccc(Cl)cc2)=[NH+]c2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000001826719 562924835 /nfs/dbraw/zinc/92/48/35/562924835.db2.gz PPFSIISDLIQSBY-JOCHJYFZSA-N 1 2 425.315 5.650 50 0 IKAALO CCOc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1 ZINC000002974694 562931435 /nfs/dbraw/zinc/93/14/35/562931435.db2.gz MDXPCSAWPUSIEG-UHFFFAOYSA-N 1 2 436.515 6.238 50 0 IKAALO Cc1ccc(OCC(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1 ZINC000008591186 562952023 /nfs/dbraw/zinc/95/20/23/562952023.db2.gz RJBSLIMQLKWKTO-UHFFFAOYSA-N 1 2 431.923 6.266 50 0 IKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1 ZINC000008608508 562957511 /nfs/dbraw/zinc/95/75/11/562957511.db2.gz AENHWKKJOUKMRL-UHFFFAOYSA-N 1 2 425.554 5.174 50 0 IKAALO CCOc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)/C=C/c3cccs3)sc2c1 ZINC000010381586 562978692 /nfs/dbraw/zinc/97/86/92/562978692.db2.gz IQUABPHPUUMVPY-VQHVLOKHSA-N 1 2 438.578 5.090 50 0 IKAALO Cc1ccccc1Cn1c2ccccc2n(C[C@@H](O)c2ccc(Cl)c(Cl)c2)c1=[NH2+] ZINC000019707802 563022865 /nfs/dbraw/zinc/02/28/65/563022865.db2.gz BEKCHDAUQRKKOP-JOCHJYFZSA-N 1 2 426.347 5.319 50 0 in-vitro IKAALO Cc1cccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)c1C ZINC000020178471 563023917 /nfs/dbraw/zinc/02/39/17/563023917.db2.gz WJYADGBJCBQJIT-VWLOTQADSA-N 1 2 442.538 5.404 50 0 aggregator IKAALO O=C(Nc1ccc(Cl)cc1)O[C@@H](c1ccc(Cl)cc1)c1ccccc1-n1cc[nH+]c1 ZINC000000971627 568647649 /nfs/dbraw/zinc/64/76/49/568647649.db2.gz DOERKMATLKGQHF-QFIPXVFZSA-N 1 2 438.314 6.517 50 0 IKAALO COc1ccccc1-n1c(SCc2cn3cccc(C)c3[nH+]2)nnc1-c1cccs1 ZINC000015228395 568734983 /nfs/dbraw/zinc/73/49/83/568734983.db2.gz YWWJFLGFQFCBTJ-UHFFFAOYSA-N 1 2 433.562 5.253 50 0 IKAALO CCCc1[nH+]c2ccccc2n1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000005919350 568738606 /nfs/dbraw/zinc/73/86/06/568738606.db2.gz KFRMKNMSAHSOIY-QFIPXVFZSA-N 1 2 446.938 5.613 50 0 IKAALO O=C(COc1ccc(Cl)cc1Cl)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000003227770 568743368 /nfs/dbraw/zinc/74/33/68/568743368.db2.gz AMFZQBFYKFBMCI-UHFFFAOYSA-N 1 2 448.375 5.026 50 0 IKAALO O=C(COc1ccc(Cl)cc1Cl)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000003227770 568743370 /nfs/dbraw/zinc/74/33/70/568743370.db2.gz AMFZQBFYKFBMCI-UHFFFAOYSA-N 1 2 448.375 5.026 50 0 IKAALO Cc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1 ZINC000003658652 568753314 /nfs/dbraw/zinc/75/33/14/568753314.db2.gz FTNQPRWIHQLHQH-UHFFFAOYSA-N 1 2 425.532 6.827 50 0 IKAALO Cc1ccccc1CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 ZINC000003658670 568753326 /nfs/dbraw/zinc/75/33/26/568753326.db2.gz UOWSIBAWGWQTSD-UHFFFAOYSA-N 1 2 425.532 6.827 50 0 IKAALO Fc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(F)c2)cc1 ZINC000003658682 568753402 /nfs/dbraw/zinc/75/34/02/568753402.db2.gz SDYZMTRYTLVNML-UHFFFAOYSA-N 1 2 429.495 6.658 50 0 IKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCc1ccc(C)cc1 ZINC000003658716 568753407 /nfs/dbraw/zinc/75/34/07/568753407.db2.gz MENUGIAIIZDBKX-UHFFFAOYSA-N 1 2 437.568 6.697 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2cccc(C)c2)cc1 ZINC000003658760 568753586 /nfs/dbraw/zinc/75/35/86/568753586.db2.gz YHYSCHKAOYNREM-UHFFFAOYSA-N 1 2 437.568 6.697 50 0 IKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@@H](C)c2ccccc2)cc1 ZINC000003658745 568753594 /nfs/dbraw/zinc/75/35/94/568753594.db2.gz ANPRVMMYVXBUNM-IBGZPJMESA-N 1 2 437.568 6.949 50 0 IKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2)cc1 ZINC000003658773 568753614 /nfs/dbraw/zinc/75/36/14/568753614.db2.gz AGVARKJZARVJDK-UHFFFAOYSA-N 1 2 437.568 6.779 50 0 IKAALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc3ccccc32)n2c3ccccc3[nH+]c2N1 ZINC000001423653 568793628 /nfs/dbraw/zinc/79/36/28/568793628.db2.gz HMOOXPCJUYVSBY-SANMLTNESA-N 1 2 430.511 6.117 50 0 IKAALO COc1ccc(C)cc1C[N@H+](C)Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1 ZINC000015509909 568796296 /nfs/dbraw/zinc/79/62/96/568796296.db2.gz YLZJVLFEVJAFBH-UHFFFAOYSA-N 1 2 439.968 5.254 50 0 IKAALO COc1ccc(C)cc1C[N@@H+](C)Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1 ZINC000015509909 568796298 /nfs/dbraw/zinc/79/62/98/568796298.db2.gz YLZJVLFEVJAFBH-UHFFFAOYSA-N 1 2 439.968 5.254 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc(F)c4)cc3)nc(C)[nH+]2)cc1 ZINC000015671221 568802300 /nfs/dbraw/zinc/80/23/00/568802300.db2.gz TUHJDCIQZFUSSD-UHFFFAOYSA-N 1 2 427.483 5.972 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc(F)c4)cc3)[nH+]c(C)n2)cc1 ZINC000015671221 568802301 /nfs/dbraw/zinc/80/23/01/568802301.db2.gz TUHJDCIQZFUSSD-UHFFFAOYSA-N 1 2 427.483 5.972 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1C ZINC000001448768 568817506 /nfs/dbraw/zinc/81/75/06/568817506.db2.gz JMESXJBPGPACPU-HSZRJFAPSA-N 1 2 438.593 5.755 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc(C)[nH+]2)cc1 ZINC000015838372 568844474 /nfs/dbraw/zinc/84/44/74/568844474.db2.gz IXMSSJAEOBYYKW-UHFFFAOYSA-N 1 2 443.938 6.486 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)[nH+]c(C)n2)cc1 ZINC000015838372 568844475 /nfs/dbraw/zinc/84/44/75/568844475.db2.gz IXMSSJAEOBYYKW-UHFFFAOYSA-N 1 2 443.938 6.486 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)nc(C)[nH+]2)cc1 ZINC000015838368 568844479 /nfs/dbraw/zinc/84/44/79/568844479.db2.gz NOMFCONAMOALPK-UHFFFAOYSA-N 1 2 443.938 6.486 50 0 IKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)[nH+]c(C)n2)cc1 ZINC000015838368 568844480 /nfs/dbraw/zinc/84/44/80/568844480.db2.gz NOMFCONAMOALPK-UHFFFAOYSA-N 1 2 443.938 6.486 50 0 IKAALO COc1cccc([C@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)c1 ZINC000015859465 568847648 /nfs/dbraw/zinc/84/76/48/568847648.db2.gz GZFRTTJNBFIHSB-RUZDIDTESA-N 1 2 442.515 5.115 50 0 IKAALO O=C(Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1)c1n[nH]c2c1CCc1ccccc1-2 ZINC000015863887 568849464 /nfs/dbraw/zinc/84/94/64/568849464.db2.gz LXJHYJOISQZAAR-UHFFFAOYSA-N 1 2 433.515 5.089 50 0 IKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000015870462 568851760 /nfs/dbraw/zinc/85/17/60/568851760.db2.gz VTJMZCQEOZBFQB-UHFFFAOYSA-N 1 2 433.577 5.259 50 0 IKAALO CCCc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1 ZINC000015870623 568851884 /nfs/dbraw/zinc/85/18/84/568851884.db2.gz XWZRHEZCPLGEJC-UHFFFAOYSA-N 1 2 433.577 5.112 50 0 IKAALO CCc1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3CC)c2)cc1 ZINC000015870485 568851971 /nfs/dbraw/zinc/85/19/71/568851971.db2.gz GXFAWHXUJHYLAT-UHFFFAOYSA-N 1 2 433.577 5.205 50 0 IKAALO CCc1ccccc1S(=O)(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2CC)cc1 ZINC000015870621 568851994 /nfs/dbraw/zinc/85/19/94/568851994.db2.gz JVNKWOPXCRSMIF-UHFFFAOYSA-N 1 2 433.577 5.205 50 0 IKAALO CCCCOc1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OCC ZINC000016262195 568875177 /nfs/dbraw/zinc/87/51/77/568875177.db2.gz ISPNURWRHOHFRQ-JOCHJYFZSA-N 1 2 441.959 5.171 50 0 IKAALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1ccc(I)cc1 ZINC000001769204 568905973 /nfs/dbraw/zinc/90/59/73/568905973.db2.gz BGMQZRIMDCQSBD-UHFFFAOYSA-N 1 2 432.261 5.068 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2ccccc2Cl)c1C ZINC000001890843 568917595 /nfs/dbraw/zinc/91/75/95/568917595.db2.gz RZSVZMDBWGIBIH-QHCPKHFHSA-N 1 2 447.991 6.867 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2ccccc2Cl)c1C ZINC000001890837 568917624 /nfs/dbraw/zinc/91/76/24/568917624.db2.gz RZSVZMDBWGIBIH-HSZRJFAPSA-N 1 2 447.991 6.867 50 0 IKAALO COc1ccccc1[C@@H](Nc1cccc[nH+]1)c1c(C)c(C)sc1NC(=O)c1ccccc1 ZINC000001890819 568917680 /nfs/dbraw/zinc/91/76/80/568917680.db2.gz QROROYNIVPKIJI-XMMPIXPASA-N 1 2 443.572 6.222 50 0 IKAALO CCc1ccc(N(C(C)=O)c2nc(C[NH2+][C@@H](c3cccs3)c3ccccc3)cs2)cc1 ZINC000089284887 568918351 /nfs/dbraw/zinc/91/83/51/568918351.db2.gz GPHUIZGUTRFXED-XMMPIXPASA-N 1 2 447.629 6.331 50 0 IKAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+]2CCC[C@@H](C(F)(F)F)C2)cc1Cl ZINC000016591641 568924490 /nfs/dbraw/zinc/92/44/90/568924490.db2.gz KGFLCLNPMXKFRV-DNVCBOLYSA-N 1 2 426.866 5.303 50 0 IKAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[N@H+]2CCC[C@@H](C(F)(F)F)C2)cc1Cl ZINC000016591641 568924492 /nfs/dbraw/zinc/92/44/92/568924492.db2.gz KGFLCLNPMXKFRV-DNVCBOLYSA-N 1 2 426.866 5.303 50 0 IKAALO CC1(C)[C@H](C(=O)N[C@@H]([NH2+]C2CCCCC2)C(Cl)(Cl)Cl)[C@H]1C=C(Cl)Cl ZINC000027024454 568939248 /nfs/dbraw/zinc/93/92/48/568939248.db2.gz KBOJCECEPHHEFJ-SCDSUCTJSA-N 1 2 436.638 5.312 50 0 IKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCC3CC3)cc2)nc(N(C)Cc2ccccc2)c1C ZINC000036064177 568944886 /nfs/dbraw/zinc/94/48/86/568944886.db2.gz IFKYKVXRTYJOET-UHFFFAOYSA-N 1 2 446.620 5.162 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@H+](Cc2cccc(Cl)c2)[C@@H](C)c2ccccc2)n1 ZINC000036063869 568945126 /nfs/dbraw/zinc/94/51/26/568945126.db2.gz PGWJLGRDFVKUOP-ROUUACIJSA-N 1 2 425.960 5.620 50 0 IKAALO CC[C@H](C)NC(=O)c1coc(C[N@@H+](Cc2cccc(Cl)c2)[C@@H](C)c2ccccc2)n1 ZINC000036063869 568945127 /nfs/dbraw/zinc/94/51/27/568945127.db2.gz PGWJLGRDFVKUOP-ROUUACIJSA-N 1 2 425.960 5.620 50 0 IKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073417 568945939 /nfs/dbraw/zinc/94/59/39/568945939.db2.gz RCPLAKGUQYQKOA-OAQYLSRUSA-N 1 2 443.547 5.578 50 0 IKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073417 568945942 /nfs/dbraw/zinc/94/59/42/568945942.db2.gz RCPLAKGUQYQKOA-OAQYLSRUSA-N 1 2 443.547 5.578 50 0 IKAALO CCNC(=O)c1coc(C[N@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1 ZINC000036083144 568946997 /nfs/dbraw/zinc/94/69/97/568946997.db2.gz NKRSSWFTVJBYCS-INIZCTEOSA-N 1 2 431.458 5.207 50 0 IKAALO CCNC(=O)c1coc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1 ZINC000036083144 568946998 /nfs/dbraw/zinc/94/69/98/568946998.db2.gz NKRSSWFTVJBYCS-INIZCTEOSA-N 1 2 431.458 5.207 50 0 IKAALO O[C@@H](COc1ccc(Cl)cc1)C[N@H+](Cc1ccc(F)cc1)Cc1ccc(F)cc1F ZINC000036104231 568952865 /nfs/dbraw/zinc/95/28/65/568952865.db2.gz ONKHKPJGCOUISI-OAQYLSRUSA-N 1 2 435.873 5.199 50 0 IKAALO O[C@@H](COc1ccc(Cl)cc1)C[N@@H+](Cc1ccc(F)cc1)Cc1ccc(F)cc1F ZINC000036104231 568952866 /nfs/dbraw/zinc/95/28/66/568952866.db2.gz ONKHKPJGCOUISI-OAQYLSRUSA-N 1 2 435.873 5.199 50 0 IKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)c(C)c1 ZINC000064837586 568969407 /nfs/dbraw/zinc/96/94/07/568969407.db2.gz RIMVOZKJQAGZQK-UHFFFAOYSA-N 1 2 427.570 5.222 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)c(C)c1 ZINC000036344988 569080452 /nfs/dbraw/zinc/08/04/52/569080452.db2.gz SBKVFUMURSZDEY-MUUNZHRXSA-N 1 2 437.587 5.348 50 0 IKAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)c(C)c1 ZINC000036344988 569080453 /nfs/dbraw/zinc/08/04/53/569080453.db2.gz SBKVFUMURSZDEY-MUUNZHRXSA-N 1 2 437.587 5.348 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(Cl)cc2)c(OC)c1OC ZINC000036347454 569081622 /nfs/dbraw/zinc/08/16/22/569081622.db2.gz LBUGJTXMUIEVKC-QFIPXVFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(Cl)cc2)c(OC)c1OC ZINC000036347454 569081624 /nfs/dbraw/zinc/08/16/24/569081624.db2.gz LBUGJTXMUIEVKC-QFIPXVFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000036347545 569081673 /nfs/dbraw/zinc/08/16/73/569081673.db2.gz CJXWATRXLHKOFU-JOCHJYFZSA-N 1 2 426.944 5.163 50 0 IKAALO COc1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000036347545 569081674 /nfs/dbraw/zinc/08/16/74/569081674.db2.gz CJXWATRXLHKOFU-JOCHJYFZSA-N 1 2 426.944 5.163 50 0 IKAALO c1ccc(Cn2c(C[NH+]3CCCC3)nnc2SCCCc2cncc3ccccc32)cc1 ZINC000170597162 569142089 /nfs/dbraw/zinc/14/20/89/569142089.db2.gz JQHIIVQVJSTTJF-UHFFFAOYSA-N 1 2 443.620 5.195 50 0 IKAALO CC(C)Cc1ccc(-c2cnc(CCC(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)o2)cc1 ZINC000014281991 569158529 /nfs/dbraw/zinc/15/85/29/569158529.db2.gz SGVYYUDMIUDLKQ-FQEVSTJZSA-N 1 2 442.563 5.536 50 0 IKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)[nH+]1 ZINC000017013296 569170728 /nfs/dbraw/zinc/17/07/28/569170728.db2.gz PVRZHYYHXGGJJP-UHFFFAOYSA-N 1 2 443.595 6.069 50 0 IKAALO CCCNC(=O)c1ccc(Cn2c3cc(C)c(C)cc3[nH+]c2Cc2ccccc2Cl)cc1 ZINC000037398605 569193886 /nfs/dbraw/zinc/19/38/86/569193886.db2.gz JQQBQUAVFJUYAN-UHFFFAOYSA-N 1 2 445.994 6.085 50 0 IKAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+](C)Cc2nnc(-c3ccccc3)o2)cc1C ZINC000027375673 569195736 /nfs/dbraw/zinc/19/57/36/569195736.db2.gz 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IKAALO C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCC[N@@H+]2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 ZINC000241401083 569268984 /nfs/dbraw/zinc/26/89/84/569268984.db2.gz NBAFJOBNCOROPQ-OLUCIUBSSA-N 1 2 433.807 5.237 50 0 IKAALO C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCC[N@H+]2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 ZINC000241401083 569268985 /nfs/dbraw/zinc/26/89/85/569268985.db2.gz NBAFJOBNCOROPQ-OLUCIUBSSA-N 1 2 433.807 5.237 50 0 IKAALO C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCC[N@@H+]2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 ZINC000241401081 569269056 /nfs/dbraw/zinc/26/90/56/569269056.db2.gz NBAFJOBNCOROPQ-GLFJAGTFSA-N 1 2 433.807 5.237 50 0 IKAALO C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCC[N@H+]2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 ZINC000241401081 569269058 /nfs/dbraw/zinc/26/90/58/569269058.db2.gz NBAFJOBNCOROPQ-GLFJAGTFSA-N 1 2 433.807 5.237 50 0 IKAALO Cc1[nH+]c2c(Oc3ccccc3)cccc2c2c1CCN2c1ccc(Oc2ccccc2)cc1 ZINC000008873591 569291807 /nfs/dbraw/zinc/29/18/07/569291807.db2.gz HAFKSUPQWVXWBH-UHFFFAOYSA-N 1 2 444.534 7.822 50 0 IKAALO Cc1[nH+]c2c(Oc3ccccc3)cccc2c2c1CCN2c1ccc(OC(F)(F)F)cc1 ZINC000008873600 569291866 /nfs/dbraw/zinc/29/18/66/569291866.db2.gz PLQSTEQNBGCEAI-UHFFFAOYSA-N 1 2 436.433 6.928 50 0 IKAALO CCCCc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2)cc1 ZINC000002450288 569304988 /nfs/dbraw/zinc/30/49/88/569304988.db2.gz SHYMECRPKHWKTI-UHFFFAOYSA-N 1 2 431.565 5.197 50 0 IKAALO CCc1cccc(C)c1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000002453100 569305458 /nfs/dbraw/zinc/30/54/58/569305458.db2.gz GNHQBKMTOPEPBQ-UHFFFAOYSA-N 1 2 437.956 5.071 50 0 IKAALO Cc1ccccc1C[N@H+](C)Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S ZINC000013069212 569308856 /nfs/dbraw/zinc/30/88/56/569308856.db2.gz JNOYNXKTNJPRTQ-UHFFFAOYSA-N 1 2 434.996 6.122 50 0 IKAALO Cc1ccccc1C[N@@H+](C)Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S ZINC000013069212 569308857 /nfs/dbraw/zinc/30/88/57/569308857.db2.gz JNOYNXKTNJPRTQ-UHFFFAOYSA-N 1 2 434.996 6.122 50 0 IKAALO Cc1ccc(C[N@H+](C)Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)cc1 ZINC000013070158 569308876 /nfs/dbraw/zinc/30/88/76/569308876.db2.gz IUZUDWZRRCTJOR-UHFFFAOYSA-N 1 2 436.531 5.746 50 0 IKAALO Cc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)cc1 ZINC000013070158 569308878 /nfs/dbraw/zinc/30/88/78/569308878.db2.gz IUZUDWZRRCTJOR-UHFFFAOYSA-N 1 2 436.531 5.746 50 0 IKAALO CC1CC[NH+](Cn2nc(-c3ccc(Cl)cc3Cl)n(Cc3ccccc3)c2=S)CC1 ZINC000013071543 569308962 /nfs/dbraw/zinc/30/89/62/569308962.db2.gz TZSMUQSPAXIPTA-UHFFFAOYSA-N 1 2 447.435 6.126 50 0 IKAALO COc1cc(NC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc(OC)c1OC ZINC000013348120 569313018 /nfs/dbraw/zinc/31/30/18/569313018.db2.gz JOWXGKSNAXVKLS-UHFFFAOYSA-N 1 2 446.507 5.018 50 0 IKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1 ZINC000013348461 569313048 /nfs/dbraw/zinc/31/30/48/569313048.db2.gz BGGULVXKBPTISL-UHFFFAOYSA-N 1 2 449.352 5.765 50 0 IKAALO CCCCOc1ccc([C@H]2N(Cc3ccc(F)cc3)CCC[N@@H+]2Cc2ccc(C)cc2)cc1 ZINC000019330520 569318447 /nfs/dbraw/zinc/31/84/47/569318447.db2.gz LIFOUOHTFPIZBM-GDLZYMKVSA-N 1 2 446.610 6.720 50 0 IKAALO CCCCOc1ccc([C@H]2N(Cc3ccc(F)cc3)CCC[N@H+]2Cc2ccc(C)cc2)cc1 ZINC000019330520 569318449 /nfs/dbraw/zinc/31/84/49/569318449.db2.gz LIFOUOHTFPIZBM-GDLZYMKVSA-N 1 2 446.610 6.720 50 0 IKAALO CCCC12CN3CC(CCC)(C[NH+](C1)C3c1cn(Cc3ccccc3)c3ccccc13)C2=O ZINC000019330084 569318488 /nfs/dbraw/zinc/31/84/88/569318488.db2.gz ZPBQCLUBPZMSQF-UHFFFAOYSA-N 1 2 441.619 5.475 50 0 biogenic IKAALO Cc1cccc2c(=O)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c12 ZINC000019793688 569329459 /nfs/dbraw/zinc/32/94/59/569329459.db2.gz RFYLPSLHBNRAPH-UHFFFAOYSA-N 1 2 437.587 5.052 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@H](c2cccs2)[NH+]2CCN(C)CC2)c1C ZINC000019880296 569331644 /nfs/dbraw/zinc/33/16/44/569331644.db2.gz NTZSYEBPJSABIX-NRFANRHFSA-N 1 2 425.623 5.016 50 0 IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc12 ZINC000020105404 569334279 /nfs/dbraw/zinc/33/42/79/569334279.db2.gz VPUCMJPZCWLAFT-UHFFFAOYSA-N 1 2 430.939 6.259 50 0 IKAALO Cc1ccccc1Cc1nnc(C[N@@H+](C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)o1 ZINC000095455992 569368681 /nfs/dbraw/zinc/36/86/81/569368681.db2.gz XKOBCKINDDEJTQ-HXUWFJFHSA-N 1 2 437.547 5.501 50 0 IKAALO Cc1ccccc1Cc1nnc(C[N@H+](C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)o1 ZINC000095455992 569368682 /nfs/dbraw/zinc/36/86/82/569368682.db2.gz XKOBCKINDDEJTQ-HXUWFJFHSA-N 1 2 437.547 5.501 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1cccc(Br)c1)N1CCCCC1 ZINC000095471187 569371860 /nfs/dbraw/zinc/37/18/60/569371860.db2.gz KABFOVGFTYRPIT-UHFFFAOYSA-N 1 2 442.332 5.375 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@H+](Cc2nc(-c3ccccc3)no2)Cc2ccccc2)c1 ZINC000095947047 569376239 /nfs/dbraw/zinc/37/62/39/569376239.db2.gz UELGZRKZPODFFP-LJQANCHMSA-N 1 2 426.520 5.458 50 0 IKAALO CC(=O)Nc1cccc([C@@H](C)[N@@H+](Cc2nc(-c3ccccc3)no2)Cc2ccccc2)c1 ZINC000095947047 569376240 /nfs/dbraw/zinc/37/62/40/569376240.db2.gz UELGZRKZPODFFP-LJQANCHMSA-N 1 2 426.520 5.458 50 0 IKAALO Cc1ccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000096281816 569390133 /nfs/dbraw/zinc/39/01/33/569390133.db2.gz ASWVTKONHRQGKP-UHFFFAOYSA-N 1 2 446.570 5.511 50 0 IKAALO Cc1ccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000096281816 569390135 /nfs/dbraw/zinc/39/01/35/569390135.db2.gz ASWVTKONHRQGKP-UHFFFAOYSA-N 1 2 446.570 5.511 50 0 IKAALO Clc1ccc(-c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)cs2)cc1 ZINC000096437975 569400626 /nfs/dbraw/zinc/40/06/26/569400626.db2.gz PDJABMHVEZMQQO-UHFFFAOYSA-N 1 2 441.025 5.391 50 0 IKAALO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2ccccc2F)c1C ZINC000002546488 569408921 /nfs/dbraw/zinc/40/89/21/569408921.db2.gz WNXVJYISMNLIJU-HSZRJFAPSA-N 1 2 431.536 6.353 50 0 IKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c1 ZINC000002589867 569410011 /nfs/dbraw/zinc/41/00/11/569410011.db2.gz USFTWXPSWQDLAU-DEOSSOPVSA-N 1 2 443.572 6.222 50 0 IKAALO Clc1ccc2[nH+]c(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)cn2c1 ZINC000002659451 569415767 /nfs/dbraw/zinc/41/57/67/569415767.db2.gz FSHZKUJGIOMJFA-UHFFFAOYSA-N 1 2 429.936 5.799 50 0 IKAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000029027253 569424511 /nfs/dbraw/zinc/42/45/11/569424511.db2.gz BJIRODZOXRSHPI-UHFFFAOYSA-N 1 2 425.410 5.140 50 0 IKAALO CCOc1cc([C@H]2C[C@H](c3cccc(C)c3)Nc3[nH+]c4ccccc4n32)ccc1OC(F)F ZINC000002918549 569425241 /nfs/dbraw/zinc/42/52/41/569425241.db2.gz SQIIRUMTZLYHBF-IFMALSPDSA-N 1 2 449.501 6.491 50 0 IKAALO CCOc1cc([C@@H]2C[C@@H](c3cccc(C)c3)Nc3[nH+]c4ccccc4n32)ccc1OC(F)F ZINC000002918546 569425278 /nfs/dbraw/zinc/42/52/78/569425278.db2.gz SQIIRUMTZLYHBF-UNMCSNQZSA-N 1 2 449.501 6.491 50 0 IKAALO O=c1nc(C[N@@H+]2CCC[C@@H]2c2cccs2)[nH]c2scc(-c3ccccc3Cl)c21 ZINC000057293414 569430513 /nfs/dbraw/zinc/43/05/13/569430513.db2.gz CUOCZMSPJDQPCE-MRXNPFEDSA-N 1 2 427.982 5.704 50 0 IKAALO O=c1nc(C[N@H+]2CCC[C@@H]2c2cccs2)[nH]c2scc(-c3ccccc3Cl)c21 ZINC000057293414 569430514 /nfs/dbraw/zinc/43/05/14/569430514.db2.gz CUOCZMSPJDQPCE-MRXNPFEDSA-N 1 2 427.982 5.704 50 0 IKAALO COc1ccc(C[N@H+](Cc2nc(=O)c3c(-c4ccc(C)s4)csc3[nH]2)C2CC2)cc1 ZINC000057331571 569431126 /nfs/dbraw/zinc/43/11/26/569431126.db2.gz KEBIGOCQCCJEDW-UHFFFAOYSA-N 1 2 437.590 5.195 50 0 IKAALO COc1ccc(C[N@@H+](Cc2nc(=O)c3c(-c4ccc(C)s4)csc3[nH]2)C2CC2)cc1 ZINC000057331571 569431127 /nfs/dbraw/zinc/43/11/27/569431127.db2.gz KEBIGOCQCCJEDW-UHFFFAOYSA-N 1 2 437.590 5.195 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1C[NH2+][C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 ZINC000057323124 569431142 /nfs/dbraw/zinc/43/11/42/569431142.db2.gz LSEXZDZHXHMVDI-MHZLTWQESA-N 1 2 438.575 5.576 50 0 IKAALO Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2)c1 ZINC000057363003 569432004 /nfs/dbraw/zinc/43/20/04/569432004.db2.gz BGYMGPZISKEVQH-SANMLTNESA-N 1 2 429.564 5.137 50 0 IKAALO COc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000002974962 569433518 /nfs/dbraw/zinc/43/35/18/569433518.db2.gz AMOLFROZBSYGGI-UHFFFAOYSA-N 1 2 440.934 6.802 50 0 IKAALO Cc1[nH+]c2c(cc(C)c(C)c2NS(=O)(=O)c2ccc(F)cc2)n1Cc1cccc(C)c1 ZINC000003133392 569440721 /nfs/dbraw/zinc/44/07/21/569440721.db2.gz BNNMFYODOJWCLO-UHFFFAOYSA-N 1 2 437.540 5.258 50 0 IKAALO C[C@H]1C[C@@H]1c1ccc(C[N@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151210 569440885 /nfs/dbraw/zinc/44/08/85/569440885.db2.gz DVONWJGJLIGIAR-LRDDRELGSA-N 1 2 426.866 5.678 50 0 IKAALO C[C@H]1C[C@@H]1c1ccc(C[N@@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151210 569440886 /nfs/dbraw/zinc/44/08/86/569440886.db2.gz DVONWJGJLIGIAR-LRDDRELGSA-N 1 2 426.866 5.678 50 0 IKAALO C[C@@H]1C[C@@H]1c1ccc(C[N@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151208 569440913 /nfs/dbraw/zinc/44/09/13/569440913.db2.gz DVONWJGJLIGIAR-WBMJQRKESA-N 1 2 426.866 5.678 50 0 IKAALO C[C@@H]1C[C@@H]1c1ccc(C[N@@H+](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CC2)o1 ZINC000030151208 569440914 /nfs/dbraw/zinc/44/09/14/569440914.db2.gz DVONWJGJLIGIAR-WBMJQRKESA-N 1 2 426.866 5.678 50 0 IKAALO C[C@H]1CCCC[C@H]1n1c(-c2ccc(C(C)(C)C)cc2)nn(C[NH+]2CCCCC2)c1=S ZINC000003259372 569443195 /nfs/dbraw/zinc/44/31/95/569443195.db2.gz COXAQTAYYXUWOZ-SIKLNZKXSA-N 1 2 426.674 6.573 50 0 IKAALO CCOC(=O)c1sc2nc(C[NH2+]Cc3ccccc3)nc(NCc3ccccc3)c2c1C ZINC000058450302 569454905 /nfs/dbraw/zinc/45/49/05/569454905.db2.gz BAKNESPOPDRFJG-UHFFFAOYSA-N 1 2 446.576 5.078 50 0 IKAALO CC(C)(C)Nc1c(-c2ccc(C(C)(C)C)cc2)[nH+]c2c(OCc3ccccc3)cccn12 ZINC000004157547 569460562 /nfs/dbraw/zinc/46/05/62/569460562.db2.gz VITCVKCCYYUILI-UHFFFAOYSA-N 1 2 427.592 7.088 50 0 IKAALO COc1ccccc1[C@@H](c1c(C)c(C)sc1NC(=O)c1cccs1)[NH+]1CCOCC1 ZINC000038546073 569463415 /nfs/dbraw/zinc/46/34/15/569463415.db2.gz OANBLECMUODEGD-NRFANRHFSA-N 1 2 442.606 5.109 50 0 IKAALO Cc1ccc([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCN(C)CC2)cc1 ZINC000038546510 569463610 /nfs/dbraw/zinc/46/36/10/569463610.db2.gz OSZAVWRHJSSPKN-XMMPIXPASA-N 1 2 449.620 5.117 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(OC)cc2)c(NC(=O)c2ccco2)s1 ZINC000038546647 569463668 /nfs/dbraw/zinc/46/36/68/569463668.db2.gz JCJIFHGSTTYAQV-JOCHJYFZSA-N 1 2 433.533 5.761 50 0 IKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(F)cc2)c(NC(=O)c2ccccc2)s1 ZINC000038547046 569463810 /nfs/dbraw/zinc/46/38/10/569463810.db2.gz MVHNZNNMFHFCJT-HSZRJFAPSA-N 1 2 431.536 6.298 50 0 IKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2ccccc2Cl)c1C ZINC000038547565 569463918 /nfs/dbraw/zinc/46/39/18/569463918.db2.gz IIMJNUUNMWJMLA-OAQYLSRUSA-N 1 2 437.952 6.460 50 0 IKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccccc2Cl)c(NC(=O)c2ccco2)s1 ZINC000038547757 569463932 /nfs/dbraw/zinc/46/39/32/569463932.db2.gz VDJNAEAQLJAEOE-NRFANRHFSA-N 1 2 437.952 6.406 50 0 IKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1cccs1)CCCC2)c1ccco1 ZINC000038550674 569464035 /nfs/dbraw/zinc/46/40/35/569464035.db2.gz LZIAIKSIUXAWMN-OAQYLSRUSA-N 1 2 435.574 6.130 50 0 IKAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1ccc(Br)cc1)N1CCCCC1 ZINC000067288480 569467453 /nfs/dbraw/zinc/46/74/53/569467453.db2.gz QNCJRYCQYWTRPM-UHFFFAOYSA-N 1 2 442.332 5.375 50 0 IKAALO COc1ccc([C@H](C)Nc2c(C(=O)N3CCCCC3)c[nH+]c3ccc(F)cc32)cc1OC ZINC000067288509 569467472 /nfs/dbraw/zinc/46/74/72/569467472.db2.gz FWTDAPZDQNSJDI-INIZCTEOSA-N 1 2 437.515 5.190 50 0 IKAALO COc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2CCCCO)cc1 ZINC000008846620 569479132 /nfs/dbraw/zinc/47/91/32/569479132.db2.gz MZQGQMLJZTUJNU-UHFFFAOYSA-N 1 2 437.543 5.918 50 0 IKAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@H]3c3ccc(OC)cc3OC)cs2)c(OC)c1 ZINC000039987615 569482313 /nfs/dbraw/zinc/48/23/13/569482313.db2.gz SNSKHNDADLNAIJ-NRFANRHFSA-N 1 2 440.565 5.182 50 0 IKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H]3c3ccc(OC)cc3OC)cs2)c(OC)c1 ZINC000039987615 569482314 /nfs/dbraw/zinc/48/23/14/569482314.db2.gz SNSKHNDADLNAIJ-NRFANRHFSA-N 1 2 440.565 5.182 50 0 IKAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000040023569 569482719 /nfs/dbraw/zinc/48/27/19/569482719.db2.gz GELMHBCDSHOUGC-UHFFFAOYSA-N 1 2 425.410 5.140 50 0 IKAALO COc1ccc2c(c1)CCCN2C(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000040040552 569483446 /nfs/dbraw/zinc/48/34/46/569483446.db2.gz FENDKOPDZRSHDK-UHFFFAOYSA-N 1 2 429.545 5.228 50 0 IKAALO Cc1noc(C2CC[NH+]([C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)CC2)n1 ZINC000040156395 569494067 /nfs/dbraw/zinc/49/40/67/569494067.db2.gz GQRFPWGYSYVYKG-FQEVSTJZSA-N 1 2 445.350 5.244 50 0 IKAALO CCOc1cc(C(=O)Nc2ccc(-c3cn4c([nH+]3)CCCC4)cc2)cc(OCC)c1OCC ZINC000040156297 569494069 /nfs/dbraw/zinc/49/40/69/569494069.db2.gz WAIICSOJGLUCTC-UHFFFAOYSA-N 1 2 449.551 5.335 50 0 IKAALO CC[C@H](c1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000009056365 569499042 /nfs/dbraw/zinc/49/90/42/569499042.db2.gz OYNSRXLWKZWCDD-WZONZLPQSA-N 1 2 448.636 5.191 50 0 IKAALO Cn1cc[nH+]c1[C@H](NC(=O)COc1ccccc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000009057974 569499185 /nfs/dbraw/zinc/49/91/85/569499185.db2.gz UPXUPHYTDUYMDV-XMMPIXPASA-N 1 2 431.923 5.025 50 0 IKAALO C[C@@H](c1nnc(SCCOc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009101187 569501716 /nfs/dbraw/zinc/50/17/16/569501716.db2.gz RSQZQCNZWOSAJF-AWEZNQCLSA-N 1 2 437.396 5.368 50 0 IKAALO CCOc1ccc(CN2CC[N@H+](Cc3cccc(C)c3)[C@H]2c2ccc(SC)cc2)cc1 ZINC000245380627 569505550 /nfs/dbraw/zinc/50/55/50/569505550.db2.gz DEXKFLXMEKZHIC-MHZLTWQESA-N 1 2 432.633 6.132 50 0 IKAALO CCOc1ccc(CN2CC[N@@H+](Cc3cccc(C)c3)[C@H]2c2ccc(SC)cc2)cc1 ZINC000245380627 569505551 /nfs/dbraw/zinc/50/55/51/569505551.db2.gz DEXKFLXMEKZHIC-MHZLTWQESA-N 1 2 432.633 6.132 50 0 IKAALO O=c1c2ccccc2nc(SCc2cn3cc(Cl)ccc3[nH+]2)n1-c1ccc(F)cc1 ZINC000009144394 569507321 /nfs/dbraw/zinc/50/73/21/569507321.db2.gz MOMPZZAKTDVXGI-UHFFFAOYSA-N 1 2 436.899 5.118 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)C4CCC(C(C)(C)C)CC4)ccc3[nH+]2)cc1 ZINC000009152161 569507729 /nfs/dbraw/zinc/50/77/29/569507729.db2.gz XXLKTZOXBXQKCF-UHFFFAOYSA-N 1 2 445.607 7.086 50 0 IKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3[nH+]2)cc1 ZINC000009152158 569507761 /nfs/dbraw/zinc/50/77/61/569507761.db2.gz COKUGJSBCYYPJK-UHFFFAOYSA-N 1 2 439.559 6.845 50 0 IKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc12 ZINC000009153336 569508051 /nfs/dbraw/zinc/50/80/51/569508051.db2.gz UCHKJXOGJGYKFW-UHFFFAOYSA-N 1 2 440.934 6.603 50 0 IKAALO COc1ccc(CCC(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1 ZINC000009153332 569508078 /nfs/dbraw/zinc/50/80/78/569508078.db2.gz ABHGEEPLBHTDKI-UHFFFAOYSA-N 1 2 445.950 6.520 50 0 IKAALO Cc1nn(-c2ccccc2)c(C)c1-c1[nH+]c2ccc(Cl)cn2c1Nc1ccc(C)c(C)c1 ZINC000009210966 569511772 /nfs/dbraw/zinc/51/17/72/569511772.db2.gz UNCKQVUERWPTCG-UHFFFAOYSA-N 1 2 441.966 6.818 50 0 IKAALO CCCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1[C@@H](CC)[NH+](C)C ZINC000009216948 569512251 /nfs/dbraw/zinc/51/22/51/569512251.db2.gz GXZCFMXDOSNPPE-LJQANCHMSA-N 1 2 428.602 5.106 50 0 IKAALO O[C@@H](COc1ccccc1)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000009244802 569515155 /nfs/dbraw/zinc/51/51/55/569515155.db2.gz XBHJIMQNBYEHJC-LXFBAYGMSA-N 1 2 444.619 5.822 50 0 IKAALO O[C@@H](COc1ccccc1)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000009244802 569515156 /nfs/dbraw/zinc/51/51/56/569515156.db2.gz XBHJIMQNBYEHJC-LXFBAYGMSA-N 1 2 444.619 5.822 50 0 IKAALO CC[N@H+](CCCNC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1)c1cccc(C)c1 ZINC000009251900 569515954 /nfs/dbraw/zinc/51/59/54/569515954.db2.gz LFUOGUZTMQWLLR-UHFFFAOYSA-N 1 2 446.620 5.659 50 0 IKAALO CC[N@@H+](CCCNC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1)c1cccc(C)c1 ZINC000009251900 569515955 /nfs/dbraw/zinc/51/59/55/569515955.db2.gz LFUOGUZTMQWLLR-UHFFFAOYSA-N 1 2 446.620 5.659 50 0 IKAALO Clc1ccccc1[C@H]1C[C@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009291884 569519854 /nfs/dbraw/zinc/51/98/54/569519854.db2.gz HQRPJHDTNALSAM-TZIWHRDSSA-N 1 2 438.756 6.599 50 0 IKAALO Brc1ccc(-n2ncc3c2nc[nH+]c3SCc2cccc3ccccc32)cc1 ZINC000009291802 569519878 /nfs/dbraw/zinc/51/98/78/569519878.db2.gz DVYCQBQWEZQQNO-UHFFFAOYSA-N 1 2 447.361 6.024 50 0 IKAALO COc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009291392 569519903 /nfs/dbraw/zinc/51/99/03/569519903.db2.gz QBQHUJAQWDHEPP-IRLDBZIGSA-N 1 2 434.337 5.954 50 0 IKAALO COc1cccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)c1 ZINC000009291902 569519935 /nfs/dbraw/zinc/51/99/35/569519935.db2.gz VRMXVWYENXLRDN-RBBKRZOGSA-N 1 2 434.337 5.954 50 0 IKAALO Clc1ccccc1[C@@H]1C[C@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009292521 569520013 /nfs/dbraw/zinc/52/00/13/569520013.db2.gz HQRPJHDTNALSAM-CTNGQTDRSA-N 1 2 438.756 6.599 50 0 IKAALO Clc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)n3c4ccccc4[nH+]c3N2)cc1 ZINC000009292694 569520039 /nfs/dbraw/zinc/52/00/39/569520039.db2.gz BJYTZTREKYKEEF-FPOVZHCZSA-N 1 2 438.756 6.599 50 0 IKAALO CCOc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292835 569520070 /nfs/dbraw/zinc/52/00/70/569520070.db2.gz XLFGJRLYWRFFKK-FYYLOGMGSA-N 1 2 448.364 6.344 50 0 IKAALO Clc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009292729 569520085 /nfs/dbraw/zinc/52/00/85/569520085.db2.gz XXRXIRGVKWETJT-CTNGQTDRSA-N 1 2 438.756 6.599 50 0 IKAALO FC(F)(F)c1cccc(Nc2c(-c3cccc4cccnc43)[nH+]c3ccc(Cl)cn32)c1 ZINC000009308444 569521501 /nfs/dbraw/zinc/52/15/01/569521501.db2.gz QRZKNVYCVOFQPM-UHFFFAOYSA-N 1 2 438.840 6.965 50 0 IKAALO COc1ccccc1[C@H]1C[C@@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009308645 569521510 /nfs/dbraw/zinc/52/15/10/569521510.db2.gz MGLLAYOEPRNALP-PZJWPPBQSA-N 1 2 434.337 5.954 50 0 IKAALO CCOc1ccccc1[C@@H]1C[C@@H](c2ccc(Br)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009308854 569521610 /nfs/dbraw/zinc/52/16/10/569521610.db2.gz JHYBCWOKHOXHLG-UNMCSNQZSA-N 1 2 448.364 6.344 50 0 IKAALO Cc1ccc2[nH+]c(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)cn2c1 ZINC000009367165 569526395 /nfs/dbraw/zinc/52/63/95/569526395.db2.gz OGYIZIJDOFXTQG-IBGZPJMESA-N 1 2 439.972 5.026 50 0 IKAALO C[C@@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009377654 569527525 /nfs/dbraw/zinc/52/75/25/569527525.db2.gz GVYILOQUJFWCPM-AWEZNQCLSA-N 1 2 441.963 5.523 50 0 IKAALO C[C@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009377655 569527541 /nfs/dbraw/zinc/52/75/41/569527541.db2.gz GVYILOQUJFWCPM-CQSZACIVSA-N 1 2 441.963 5.523 50 0 IKAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1)[NH+](C)C ZINC000009414247 569531946 /nfs/dbraw/zinc/53/19/46/569531946.db2.gz ABECTXRKMAEFIA-VGSWGCGISA-N 1 2 447.608 5.184 50 0 IKAALO C[N@H+](CCc1ccccn1)Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S ZINC000009492714 569540620 /nfs/dbraw/zinc/54/06/20/569540620.db2.gz IZWVYQCRQRZUJC-UHFFFAOYSA-N 1 2 435.984 5.251 50 0 IKAALO C[N@@H+](CCc1ccccn1)Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S ZINC000009492714 569540621 /nfs/dbraw/zinc/54/06/21/569540621.db2.gz IZWVYQCRQRZUJC-UHFFFAOYSA-N 1 2 435.984 5.251 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)c1 ZINC000009494385 569540909 /nfs/dbraw/zinc/54/09/09/569540909.db2.gz HMZGKWRBDXYBQT-FQEVSTJZSA-N 1 2 447.560 5.006 50 0 IKAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)c1 ZINC000009494385 569540910 /nfs/dbraw/zinc/54/09/10/569540910.db2.gz HMZGKWRBDXYBQT-FQEVSTJZSA-N 1 2 447.560 5.006 50 0 IKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1ccc(F)cc1F)[C@@H]2c1ccccc1 ZINC000009527700 569544646 /nfs/dbraw/zinc/54/46/46/569544646.db2.gz QNNIQJCNJYBHHY-HSZRJFAPSA-N 1 2 426.532 5.483 50 0 IKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1ccc(F)cc1F)[C@@H]2c1ccccc1 ZINC000009527700 569544647 /nfs/dbraw/zinc/54/46/47/569544647.db2.gz QNNIQJCNJYBHHY-HSZRJFAPSA-N 1 2 426.532 5.483 50 0 IKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)n1 ZINC000009573411 569547914 /nfs/dbraw/zinc/54/79/14/569547914.db2.gz KXASYPPNTYNQPP-UHFFFAOYSA-N 1 2 443.473 5.646 50 0 IKAALO Cc1ccc2[nH+]c(-c3cc(Br)ccc3F)c(Nc3ccc4c(c3)OCO4)n2c1 ZINC000009692755 569561163 /nfs/dbraw/zinc/56/11/63/569561163.db2.gz CTVKOMGJVRDUCT-UHFFFAOYSA-N 1 2 440.272 5.684 50 0 IKAALO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1Nc1ccc(C)cc1Br ZINC000009775676 569567006 /nfs/dbraw/zinc/56/70/06/569567006.db2.gz KMDRYNRNHKTIOA-UHFFFAOYSA-N 1 2 429.314 5.625 50 0 IKAALO C[C@H](c1nnc(SCC(=O)c2ccc3ccccc3c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009781563 569567633 /nfs/dbraw/zinc/56/76/33/569567633.db2.gz ULMINKSZCQZRGA-MRXNPFEDSA-N 1 2 434.540 5.157 50 0 IKAALO Cn1c(-c2ccc(Br)cc2)cn2cc(-c3ccc(-c4ccccc4)cc3)[nH+]c21 ZINC000009805790 569568805 /nfs/dbraw/zinc/56/88/05/569568805.db2.gz NFCYQDDRPGYVPG-UHFFFAOYSA-N 1 2 428.333 6.436 50 0 IKAALO COc1ccc(C)c2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc(Cl)s3)nc21 ZINC000010381613 569581689 /nfs/dbraw/zinc/58/16/89/569581689.db2.gz FWYKBPOSVWKLFB-UHFFFAOYSA-N 1 2 446.985 5.262 50 0 IKAALO