smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[NH+]2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)c([O-])c1 ZINC000012027195 556388081 /nfs/dbraw/zinc/38/80/81/556388081.db2.gz YNMGPIRALDNCQC-UHFFFAOYSA-N 0 3 426.513 3.345 50 10 IGCAHN COc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1[O-] ZINC000299764638 556695213 /nfs/dbraw/zinc/69/52/13/556695213.db2.gz BEBIJPWPTHENHJ-HSZRJFAPSA-N 0 3 449.595 3.347 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@]45[C@@H]6O[C@]6(C)CC[C@H]4[C@H](C)CC[C@@H]35)CC2)cc1 ZINC000061997604 556763682 /nfs/dbraw/zinc/76/36/82/556763682.db2.gz BALNINAJAHCEHC-FWKVPWGDSA-N 0 3 440.584 3.343 50 10 IGCAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001792441 568907978 /nfs/dbraw/zinc/90/79/78/568907978.db2.gz VHGWZOGCWPNMEG-KAMYIIQDSA-N 0 3 443.388 3.145 50 10 IGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 ZINC000020295883 557006354 /nfs/dbraw/zinc/00/63/54/557006354.db2.gz YUOHWRYUYUIOBJ-QFIPXVFZSA-N 0 3 425.573 3.499 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)cc1 ZINC000059410079 569461185 /nfs/dbraw/zinc/46/11/85/569461185.db2.gz BTDFXRGYBMACRJ-YPROMPOGSA-N 0 3 440.584 3.344 50 10 IGCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCN2C ZINC000009135461 536124950 /nfs/dbraw/zinc/12/49/50/536124950.db2.gz OBORKUYRPBWPRM-FQEVSTJZSA-N 0 3 448.489 3.445 50 10 IGCAHN COc1cccc(C[NH+]2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)c1[O-] ZINC000011788181 556354451 /nfs/dbraw/zinc/35/44/51/556354451.db2.gz AVSQNMAJEFACDY-SANMLTNESA-N 0 3 449.551 3.091 50 10 IGCAHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000102722328 557368923 /nfs/dbraw/zinc/36/89/23/557368923.db2.gz GNMSAOWUQQBDTJ-FDFHNCONSA-N 0 3 444.443 3.230 50 10 IGCAHN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135425 132227412 /nfs/dbraw/zinc/22/74/12/132227412.db2.gz YIOXZJWOVJHJRS-OAQYLSRUSA-N 0 3 428.964 3.388 50 10 IGCAHN CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008587 132341881 /nfs/dbraw/zinc/34/18/81/132341881.db2.gz XSHMIAIQDIQYNH-OAQYLSRUSA-N 0 3 426.586 3.149 50 10 IGCAHN COCCNC(=O)c1ccc(OC2CCN(Cc3cc(OC)ccc3O)CC2)c(Cl)c1 ZINC000012453082 523925933 /nfs/dbraw/zinc/92/59/33/523925933.db2.gz LBACNKNXXYQHGH-UHFFFAOYSA-N 0 3 448.947 3.474 50 10 IGCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@]45[C@@H]6O[C@]6(C)CC[C@H]4[C@H](C)CC[C@@H]35)CC2)cc1 ZINC000061997605 556763753 /nfs/dbraw/zinc/76/37/53/556763753.db2.gz BALNINAJAHCEHC-HQFNZAIZSA-N 0 3 440.584 3.343 50 10 IGCAHN O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000102762279 557385194 /nfs/dbraw/zinc/38/51/94/557385194.db2.gz VDEZKUQXZXNLAT-PWRODBHTSA-N 0 3 447.403 3.057 50 10 IGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102762279 557385195 /nfs/dbraw/zinc/38/51/95/557385195.db2.gz VDEZKUQXZXNLAT-PWRODBHTSA-N 0 3 447.403 3.057 50 10 IGCAHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000239306201 568911115 /nfs/dbraw/zinc/91/11/15/568911115.db2.gz GNMSAOWUQQBDTJ-YPAWHYETSA-N 0 3 444.443 3.230 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@]45[C@H]6O[C@@]6(C)CC[C@@H]4[C@H](C)CC[C@@H]35)CC2)cc1 ZINC000253486911 569283017 /nfs/dbraw/zinc/28/30/17/569283017.db2.gz BALNINAJAHCEHC-KGBYIVNCSA-N 0 3 440.584 3.343 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)cc1 ZINC000059409265 569461209 /nfs/dbraw/zinc/46/12/09/569461209.db2.gz BTDFXRGYBMACRJ-MOHLLJBMSA-N 0 3 440.584 3.344 50 10 IGCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN2C ZINC000008963928 569491209 /nfs/dbraw/zinc/49/12/09/569491209.db2.gz DUJIFANKIZWXCO-IBGZPJMESA-N 0 3 434.462 3.055 50 10 IGCAHN Cc1ccc(C(=O)Nc2nccnc2C(=O)NC2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000040425304 569502884 /nfs/dbraw/zinc/50/28/84/569502884.db2.gz PXIWBJYJQYSVNI-UHFFFAOYSA-N 0 3 445.523 3.137 50 10 IGCAHN C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(N(C)C)cc1)CC2 ZINC000011840756 556364813 /nfs/dbraw/zinc/36/48/13/556364813.db2.gz AVVOBYHWXNPXBI-FQEVSTJZSA-N 0 3 446.599 3.212 50 10 IGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 ZINC000020295879 557006201 /nfs/dbraw/zinc/00/62/01/557006201.db2.gz YUOHWRYUYUIOBJ-JOCHJYFZSA-N 0 3 425.573 3.499 50 10 IGCAHN COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c([N+](=O)[O-])cc1OC ZINC000009572860 569547798 /nfs/dbraw/zinc/54/77/98/569547798.db2.gz KETLTLGKZBDCOX-FQEVSTJZSA-N 0 3 442.516 3.245 50 10 IGCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1Cl ZINC000009135452 132227381 /nfs/dbraw/zinc/22/73/81/132227381.db2.gz LPSYZXMAWLTTCV-NRFANRHFSA-N 0 3 428.964 3.388 50 10 IGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013805704 556311208 /nfs/dbraw/zinc/31/12/08/556311208.db2.gz VDEZKUQXZXNLAT-QHAWAJNXSA-N 0 3 447.403 3.057 50 10 IGCAHN CCOc1cccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1[O-] ZINC000009246669 132310592 /nfs/dbraw/zinc/31/05/92/132310592.db2.gz FQPAWSJMLMMYRB-UHFFFAOYSA-N 0 3 441.547 3.491 50 10 IGCAHN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc4cnc(C5CC5)n4c3C)CC2)cc1 ZINC000096004039 569379247 /nfs/dbraw/zinc/37/92/47/569379247.db2.gz KNIOFJBKGYLJTE-UHFFFAOYSA-N 0 3 448.523 3.034 50 10 IGCAHN O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000170676657 569195363 /nfs/dbraw/zinc/19/53/63/569195363.db2.gz XHHDSVVMKWMFDW-UHFFFAOYSA-N 0 3 449.408 3.234 50 10 IGCAHN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135443 536570301 /nfs/dbraw/zinc/57/03/01/536570301.db2.gz YZTBTQBLNRPFOR-FQEVSTJZSA-N 0 3 444.963 3.089 50 10 IGCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)cc1 ZINC000061991213 556766864 /nfs/dbraw/zinc/76/68/64/556766864.db2.gz BTDFXRGYBMACRJ-FAXZPQNASA-N 0 3 440.584 3.344 50 10 IGCAHN CCOc1ccc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO ZINC000019770451 556912875 /nfs/dbraw/zinc/91/28/75/556912875.db2.gz GUIQUEODZGTAER-DEOSSOPVSA-N 0 3 439.600 3.373 50 10 IGCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCCN(C=O)CC3)CC2)c1 ZINC000012338118 524358872 /nfs/dbraw/zinc/35/88/72/524358872.db2.gz LKSMEJRYYILPKP-UHFFFAOYSA-N 0 3 436.556 3.080 50 10 IGCAHN COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc(OC)c1OC ZINC000005097907 556634902 /nfs/dbraw/zinc/63/49/02/556634902.db2.gz XPNGTGBLPMXSOY-HXUWFJFHSA-N 0 3 427.545 3.345 50 10 IGCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)CC2)cc1 ZINC000061992792 556766939 /nfs/dbraw/zinc/76/69/39/556766939.db2.gz PRAIGGPCHKMTSE-XSWJKVCQSA-N 0 3 440.584 3.343 50 10 IGCAHN COc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc(OC)c1OC ZINC000008963210 569491100 /nfs/dbraw/zinc/49/11/00/569491100.db2.gz JDSWGNIVEAFULJ-NRFANRHFSA-N 0 3 439.556 3.272 50 10 IGCAHN COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c([N+](=O)[O-])cc1OC ZINC000009569154 569547621 /nfs/dbraw/zinc/54/76/21/569547621.db2.gz KETLTLGKZBDCOX-HXUWFJFHSA-N 0 3 442.516 3.245 50 10 IGCAHN COc1cccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1[O-] ZINC000005583138 132275540 /nfs/dbraw/zinc/27/55/40/132275540.db2.gz AKNMCHJQPFTJJB-UHFFFAOYSA-N 0 3 427.520 3.101 50 10 IGCAHN COc1ccc(CNC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1OC ZINC000035597217 524060079 /nfs/dbraw/zinc/06/00/79/524060079.db2.gz KNTPXOFSRGFLHY-JOCHJYFZSA-N 0 3 438.572 3.332 50 10 IGCAHN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000033647851 556617721 /nfs/dbraw/zinc/61/77/21/556617721.db2.gz UQENAMQVPJYQNG-BKUYFWCQSA-N 0 3 429.480 3.329 50 10 IGCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(CN2CCN(CCO)CC2)c2ccccc12 ZINC000101363266 557277159 /nfs/dbraw/zinc/27/71/59/557277159.db2.gz JLZJXXVBNHJGPJ-JJIBRWJFSA-N 0 3 443.551 3.015 50 10 IGCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCN2C ZINC000008964009 569491201 /nfs/dbraw/zinc/49/12/01/569491201.db2.gz QRTXKGLDGBJDRZ-LJQANCHMSA-N 0 3 434.462 3.055 50 10 IGCAHN CSc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008609 132342139 /nfs/dbraw/zinc/34/21/39/132342139.db2.gz BKNRDNMTMYWGLG-HXUWFJFHSA-N 0 3 426.586 3.149 50 10 IGCAHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000102722334 557369194 /nfs/dbraw/zinc/36/91/94/557369194.db2.gz GNMSAOWUQQBDTJ-BHIFYINESA-N 0 3 444.443 3.230 50 10 IGCAHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000229813457 557833291 /nfs/dbraw/zinc/83/32/91/557833291.db2.gz GNMSAOWUQQBDTJ-BHDDXSALSA-N 0 3 444.443 3.230 50 10 IGCAHN COc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc(OC)c1OC ZINC000008963209 569491038 /nfs/dbraw/zinc/49/10/38/569491038.db2.gz JDSWGNIVEAFULJ-OAQYLSRUSA-N 0 3 439.556 3.272 50 10 IGCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCN2C ZINC000009135460 132227405 /nfs/dbraw/zinc/22/74/05/132227405.db2.gz OBORKUYRPBWPRM-HXUWFJFHSA-N 0 3 448.489 3.445 50 10 IGCAHN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135442 536570393 /nfs/dbraw/zinc/57/03/93/536570393.db2.gz YZTBTQBLNRPFOR-HXUWFJFHSA-N 0 3 444.963 3.089 50 10 IGCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCN2C ZINC000008964010 569491193 /nfs/dbraw/zinc/49/11/93/569491193.db2.gz QRTXKGLDGBJDRZ-IBGZPJMESA-N 0 3 434.462 3.055 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)CC2)cc1 ZINC000252694763 524426684 /nfs/dbraw/zinc/42/66/84/524426684.db2.gz PRAIGGPCHKMTSE-JPOWVWCISA-N 0 3 440.584 3.343 50 10 IGCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008653 536125034 /nfs/dbraw/zinc/12/50/34/536125034.db2.gz TYACXBHTQQGOLK-FQEVSTJZSA-N 0 3 448.489 3.445 50 10 IGCAHN COc1cccc(C[NH+]2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c1[O-] ZINC000013941781 556338717 /nfs/dbraw/zinc/33/87/17/556338717.db2.gz BTHLZNMGWDFYRH-UHFFFAOYSA-N 0 3 442.556 3.331 50 10 IGCAHN COc1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1[O-] ZINC000067868360 556847755 /nfs/dbraw/zinc/84/77/55/556847755.db2.gz DUJJTAUYPXTYLN-FQEVSTJZSA-N 0 3 438.572 3.137 50 10 IGCAHN COc1cccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1[O-] ZINC000067868360 556847756 /nfs/dbraw/zinc/84/77/56/556847756.db2.gz DUJJTAUYPXTYLN-FQEVSTJZSA-N 0 3 438.572 3.137 50 10 IGCAHN CCOc1ccc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO ZINC000019770450 556912676 /nfs/dbraw/zinc/91/26/76/556912676.db2.gz GUIQUEODZGTAER-XMMPIXPASA-N 0 3 439.600 3.373 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@]45[C@H]6O[C@@]6(C)CC[C@@H]4[C@H](C)CC[C@H]35)CC2)cc1 ZINC000253486912 569283052 /nfs/dbraw/zinc/28/30/52/569283052.db2.gz BALNINAJAHCEHC-UJAYIQLXSA-N 0 3 440.584 3.343 50 10 IGCAHN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135456 132227325 /nfs/dbraw/zinc/22/73/25/132227325.db2.gz CQPHYRBBRICKAZ-NRFANRHFSA-N 0 3 428.964 3.388 50 10 IGCAHN O=C1C(=CNCCN2CCCCC2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000001829437 132247184 /nfs/dbraw/zinc/24/71/84/132247184.db2.gz VOEOMOFEVZBADE-UHFFFAOYSA-N 0 3 434.565 3.311 50 10 IGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013805701 556311230 /nfs/dbraw/zinc/31/12/30/556311230.db2.gz VDEZKUQXZXNLAT-NJDAHSKKSA-N 0 3 447.403 3.057 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@]45[C@H]6O[C@@]6(C)CC[C@@H]4[C@@H](C)CC[C@@H]35)CC2)cc1 ZINC000253486909 569283026 /nfs/dbraw/zinc/28/30/26/569283026.db2.gz BALNINAJAHCEHC-BHLZGGNQSA-N 0 3 440.584 3.343 50 10 IGCAHN CCOc1cccc(C[NH+]2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1[O-] ZINC000022241794 521334047 /nfs/dbraw/zinc/33/40/47/521334047.db2.gz QHIKXTFLIXUKTJ-UHFFFAOYSA-N 0 3 437.584 3.347 50 10 IGCAHN COc1ccc([O-])c(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1 ZINC000299767425 568756391 /nfs/dbraw/zinc/75/63/91/568756391.db2.gz GREYCDTZHDIHCC-DEOSSOPVSA-N 0 3 449.595 3.347 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@]45[C@H]6O[C@@]6(C)CC[C@@H]4[C@@H](C)CC[C@H]35)CC2)cc1 ZINC000253486910 569283058 /nfs/dbraw/zinc/28/30/58/569283058.db2.gz BALNINAJAHCEHC-KANNQTSHSA-N 0 3 440.584 3.343 50 10 IGCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN2C ZINC000008963927 569491205 /nfs/dbraw/zinc/49/12/05/569491205.db2.gz DUJIFANKIZWXCO-LJQANCHMSA-N 0 3 434.462 3.055 50 10 IGCAHN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135424 132227453 /nfs/dbraw/zinc/22/74/53/132227453.db2.gz YIOXZJWOVJHJRS-NRFANRHFSA-N 0 3 428.964 3.388 50 10 IGCAHN COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c([O-])c1 ZINC000023311265 557083510 /nfs/dbraw/zinc/08/35/10/557083510.db2.gz ZQTJQERACSBKIP-FQEVSTJZSA-N 0 3 438.572 3.137 50 10 IGCAHN COc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c([O-])c1 ZINC000023311265 557083512 /nfs/dbraw/zinc/08/35/12/557083512.db2.gz ZQTJQERACSBKIP-FQEVSTJZSA-N 0 3 438.572 3.137 50 10 IGCAHN CN1CCN(c2cc(NCCN3CCCC3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641242 132324389 /nfs/dbraw/zinc/32/43/89/132324389.db2.gz QEARSFNFKKXZBU-UHFFFAOYSA-N 0 3 431.540 3.299 50 10 IGCAHN CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008589 132341893 /nfs/dbraw/zinc/34/18/93/132341893.db2.gz XSHMIAIQDIQYNH-NRFANRHFSA-N 0 3 426.586 3.149 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)cc1 ZINC000059410076 569461149 /nfs/dbraw/zinc/46/11/49/569461149.db2.gz BTDFXRGYBMACRJ-WIAZEZMVSA-N 0 3 440.584 3.344 50 10 IGCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008655 132342063 /nfs/dbraw/zinc/34/20/63/132342063.db2.gz TYACXBHTQQGOLK-HXUWFJFHSA-N 0 3 448.489 3.445 50 10 IGCAHN COc1ccc(CNC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1OC ZINC000035597218 524059811 /nfs/dbraw/zinc/05/98/11/524059811.db2.gz KNTPXOFSRGFLHY-QFIPXVFZSA-N 0 3 438.572 3.332 50 10 IGCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)CCCN2C ZINC000013008615 536124741 /nfs/dbraw/zinc/12/47/41/536124741.db2.gz ZLGNETRJVPQIIG-FQEVSTJZSA-N 0 3 432.927 3.219 50 10 IGCAHN COc1cccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1[O-] ZINC000067868358 556847775 /nfs/dbraw/zinc/84/77/75/556847775.db2.gz DUJJTAUYPXTYLN-HXUWFJFHSA-N 0 3 438.572 3.137 50 10 IGCAHN COc1cccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1[O-] ZINC000067868358 556847777 /nfs/dbraw/zinc/84/77/77/556847777.db2.gz DUJJTAUYPXTYLN-HXUWFJFHSA-N 0 3 438.572 3.137 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@H]34)CC2)cc1 ZINC000059409258 569461216 /nfs/dbraw/zinc/46/12/16/569461216.db2.gz BTDFXRGYBMACRJ-KJGALXHASA-N 0 3 440.584 3.344 50 10 IGCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1Cl ZINC000009135453 132227314 /nfs/dbraw/zinc/22/73/14/132227314.db2.gz LPSYZXMAWLTTCV-OAQYLSRUSA-N 0 3 428.964 3.388 50 10 IGCAHN COc1ccc(N2CCN(c3ncc4c(n3)CCN(CCc3ccccc3)C4)CC2)cc1 ZINC000021640134 524438978 /nfs/dbraw/zinc/43/89/78/524438978.db2.gz KVFJIYOPJPHRLH-UHFFFAOYSA-N 0 3 429.568 3.413 50 10 IGCAHN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000008451832 556182413 /nfs/dbraw/zinc/18/24/13/556182413.db2.gz UQENAMQVPJYQNG-FYJGNVAPSA-N 0 3 429.480 3.329 50 10 IGCAHN COc1ccc(N2CCN(Cc3coc([O-])c(C[NH+]4CCCCCC4)c3=O)CC2)cc1 ZINC000101374599 557281163 /nfs/dbraw/zinc/28/11/63/557281163.db2.gz FUKRZMUXCNVEFS-UHFFFAOYSA-N 0 3 427.545 3.052 50 10 IGCAHN COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc(OC)c1OC ZINC000005097908 556634978 /nfs/dbraw/zinc/63/49/78/556634978.db2.gz XPNGTGBLPMXSOY-FQEVSTJZSA-N 0 3 427.545 3.345 50 10 IGCAHN COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019921391 556943906 /nfs/dbraw/zinc/94/39/06/556943906.db2.gz ZSJDWUSCTOAYLT-ZHZULCJRSA-N 0 3 430.524 3.264 50 10 IGCAHN COc1ccc([O-])c(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1 ZINC000299767431 568756432 /nfs/dbraw/zinc/75/64/32/568756432.db2.gz GREYCDTZHDIHCC-XMMPIXPASA-N 0 3 449.595 3.347 50 10 IGCAHN Cc1cc(CNCc2ccccc2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013137807 569311645 /nfs/dbraw/zinc/31/16/45/569311645.db2.gz DFZJLRFHIINDBC-UHFFFAOYSA-N 0 3 439.581 3.405 50 10 IGCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)CCCN2C ZINC000013008618 132342142 /nfs/dbraw/zinc/34/21/42/132342142.db2.gz ZLGNETRJVPQIIG-HXUWFJFHSA-N 0 3 432.927 3.219 50 10 IGCAHN C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(N(C)C)cc1)CC2 ZINC000011840754 556364752 /nfs/dbraw/zinc/36/47/52/556364752.db2.gz AVVOBYHWXNPXBI-HXUWFJFHSA-N 0 3 446.599 3.212 50 10 IGCAHN COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c([O-])c1 ZINC000023311269 557083396 /nfs/dbraw/zinc/08/33/96/557083396.db2.gz ZQTJQERACSBKIP-HXUWFJFHSA-N 0 3 438.572 3.137 50 10 IGCAHN COc1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c([O-])c1 ZINC000023311269 557083402 /nfs/dbraw/zinc/08/34/02/557083402.db2.gz ZQTJQERACSBKIP-HXUWFJFHSA-N 0 3 438.572 3.137 50 10 IGCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)cc1 ZINC000059409477 569461230 /nfs/dbraw/zinc/46/12/30/569461230.db2.gz PRAIGGPCHKMTSE-XQDLNMBRSA-N 0 3 440.584 3.343 50 10 IGCAHN CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008610 132342099 /nfs/dbraw/zinc/34/20/99/132342099.db2.gz BKNRDNMTMYWGLG-FQEVSTJZSA-N 0 3 426.586 3.149 50 10 IGCAHN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135457 132227459 /nfs/dbraw/zinc/22/74/59/132227459.db2.gz CQPHYRBBRICKAZ-OAQYLSRUSA-N 0 3 428.964 3.388 50 10 IGCAHN COc1cccc(C[NH+]2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)c1[O-] ZINC000011788180 556354486 /nfs/dbraw/zinc/35/44/86/556354486.db2.gz AVSQNMAJEFACDY-AREMUKBSSA-N 0 3 449.551 3.091 50 10 IGCAHN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NC1CCN(CC)CC1 ZINC000027787024 557273799 /nfs/dbraw/zinc/27/37/99/557273799.db2.gz WPQSSRIKCLMZCV-UHFFFAOYSA-N 0 3 430.574 3.034 50 10 IGCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)cc1 ZINC000061991211 556766911 /nfs/dbraw/zinc/76/69/11/556766911.db2.gz BTDFXRGYBMACRJ-WCQONYCWSA-N 0 3 440.584 3.344 50 10 IGCAHN COc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1[O-] ZINC000299764641 556695266 /nfs/dbraw/zinc/69/52/66/556695266.db2.gz BEBIJPWPTHENHJ-QHCPKHFHSA-N 0 3 449.595 3.347 50 10 IGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137920503 556699056 /nfs/dbraw/zinc/69/90/56/556699056.db2.gz VDEZKUQXZXNLAT-PCCBWWKXSA-N 0 3 447.403 3.057 50 10 IGCAHN