smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2nc(C[N@H+](CCc3ccccc3)C[C@@H]3CCCN(C)C3)ccc2c1 ZINC000012449001 519734780 /nfs/dbraw/zinc/73/47/80/519734780.db2.gz UIPHMKNFKMVDHO-HSZRJFAPSA-N 1 1 430.596 4.580 10 0 IJAEMO O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3cnc(-c4ccccc4)s3)[N@H+]3CCC[C@@]123 ZINC000012574020 527037898 /nfs/dbraw/zinc/03/78/98/527037898.db2.gz LSAQCUUMIGDCON-MCEYFSPLSA-N 1 1 429.589 4.791 10 0 IJAEMO Cc1c(-c2ccc(F)cc2)c2cc(C)ccc2n1C1=CC[N@@H+](CCN2CCNC2=O)CC1 ZINC000027524528 563043114 /nfs/dbraw/zinc/04/31/14/563043114.db2.gz REEDEDPSJLIHLC-UHFFFAOYSA-N 1 1 432.543 4.636 10 0 IJAEMO Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)NCCC[N@@H+]3CCC[C@H](C)C3)cc1CC2 ZINC000021043377 527550805 /nfs/dbraw/zinc/55/08/05/527550805.db2.gz MVYLGWLACNVSMM-SFHVURJKSA-N 1 1 448.636 4.860 10 0 IJAEMO C[C@H]1CCCC[C@@H]1[N@@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000020241406 556549251 /nfs/dbraw/zinc/54/92/51/556549251.db2.gz FLDUIORQSZUCFH-PTKYAQDPSA-N 1 1 432.052 4.834 10 0 IJAEMO Cc1cc(C)c(NC(=S)N(CCC[NH+]2CCOCC2)Cc2ccc(F)cc2)c(C)c1 ZINC000020344448 557008689 /nfs/dbraw/zinc/00/86/89/557008689.db2.gz VVZIFOQWTHYAPE-UHFFFAOYSA-N 1 1 429.605 4.672 10 0 IJAEMO O=C(c1ccc(F)cc1)C1CC[NH+](CCc2cccc(I)c2)CC1 ZINC000013473853 562988530 /nfs/dbraw/zinc/98/85/30/562988530.db2.gz QJFCDRQWMDZIGI-UHFFFAOYSA-N 1 1 437.296 4.568 10 0 IJAEMO Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]CC(C)(C)CN(C)C)CC3)cc2)c(C)c1 ZINC000011787595 132339860 /nfs/dbraw/zinc/33/98/60/132339860.db2.gz CGFLOUSWFLMKLU-UHFFFAOYSA-N 1 1 436.644 4.702 10 0 IJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936749 557052818 /nfs/dbraw/zinc/05/28/18/557052818.db2.gz GMDTWGUZALMZST-HXUWFJFHSA-N 1 1 447.417 4.919 10 0 IJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936749 557052823 /nfs/dbraw/zinc/05/28/23/557052823.db2.gz GMDTWGUZALMZST-HXUWFJFHSA-N 1 1 447.417 4.919 10 0 IJAEMO CN(C[C@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1noc2c1CCCC2 ZINC000019111647 556699851 /nfs/dbraw/zinc/69/98/51/556699851.db2.gz KYKCKHBXJQOHOJ-GOSISDBHSA-N 1 1 449.517 4.599 10 0 IJAEMO CCCOc1c(Br)cc(CNC[C@H]2CCC[N@@H+]2CC)cc1Br ZINC000020967585 520293308 /nfs/dbraw/zinc/29/33/08/520293308.db2.gz OAZOIYTUJWDGJG-CQSZACIVSA-N 1 1 434.216 4.574 10 0 IJAEMO CCCOc1c(Br)cc(CNC[C@H]2CCC[N@H+]2CC)cc1Br ZINC000020967585 520293313 /nfs/dbraw/zinc/29/33/13/520293313.db2.gz OAZOIYTUJWDGJG-CQSZACIVSA-N 1 1 434.216 4.574 10 0 IJAEMO Cc1cccc(C[N@H+]2CCCN(c3ccc(NC(=O)c4cc(F)cc(F)c4)cn3)CC2)c1 ZINC000034681935 555815662 /nfs/dbraw/zinc/81/56/62/555815662.db2.gz RYXJNLMKRDFJSR-UHFFFAOYSA-N 1 1 436.506 4.633 10 0 IJAEMO O=C(c1ccc(F)cc1)N1C[C@H](C[N@H+]2CCc3ccccc3C2)[C@H](c2cccc(F)c2)C1 ZINC000105042381 557473588 /nfs/dbraw/zinc/47/35/88/557473588.db2.gz MQRODZAUSHHQMY-OZXSUGGESA-N 1 1 432.514 4.879 10 0 IJAEMO CCN1CC[NH+](Cc2ccc(Nc3ncnc4onc(-c5ccc(Cl)cc5)c43)cc2)CC1 ZINC000020575089 521688646 /nfs/dbraw/zinc/68/86/46/521688646.db2.gz JTVZQQGHJDXFHF-UHFFFAOYSA-N 1 1 448.958 4.819 10 0 IJAEMO O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(OCc4ccccc4)c3)[N@H+]3CCC[C@@]123 ZINC000012302545 527038862 /nfs/dbraw/zinc/03/88/62/527038862.db2.gz VQMCTPUGQCZLDN-MPYJOUPCSA-N 1 1 439.559 4.599 10 0 IJAEMO O=C(c1ccc(F)cc1)N1C[C@@H](C[N@H+]2CCc3ccccc3C2)[C@@H](c2cccc(F)c2)C1 ZINC000034698251 555812117 /nfs/dbraw/zinc/81/21/17/555812117.db2.gz MQRODZAUSHHQMY-ZEQKJWHPSA-N 1 1 432.514 4.879 10 0 IJAEMO COc1ccc([C@H]2C[N@@H+](Cc3ccco3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699343 555832057 /nfs/dbraw/zinc/83/20/57/555832057.db2.gz NHQQEBDVIDPHDH-ATIYNZHBSA-N 1 1 436.527 4.692 10 0 IJAEMO COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3-c3ccco3)[N@H+]3CCC[C@@]23C1=O ZINC000011874389 556667725 /nfs/dbraw/zinc/66/77/25/556667725.db2.gz HNSAMVXINCIPRV-XAXKJMDRSA-N 1 1 428.532 4.893 10 0 IJAEMO CC(C)(C)OC(=O)N[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000299805527 568758193 /nfs/dbraw/zinc/75/81/93/568758193.db2.gz SGFSTWXCDSEANF-UXHICEINSA-N 1 1 431.374 4.942 10 0 IJAEMO O=C(c1cc2sccc2n1CCOc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000037526189 569199110 /nfs/dbraw/zinc/19/91/10/569199110.db2.gz XSYAUBLVDOGNKX-UHFFFAOYSA-N 1 1 445.588 4.740 10 0 IJAEMO CCN(CC)CC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000020873896 520688371 /nfs/dbraw/zinc/68/83/71/520688371.db2.gz RFDNGSIGLGBYAY-UHFFFAOYSA-N 1 1 435.406 4.777 10 0 IJAEMO O[C@H](Cc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1ccc(OC(F)F)cc1)CCO2 ZINC000012165569 526298496 /nfs/dbraw/zinc/29/84/96/526298496.db2.gz AESQZIKUIALSPN-HSZRJFAPSA-N 1 1 425.475 4.959 10 0 IJAEMO O[C@H](Cc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1ccc(OC(F)F)cc1)CCO2 ZINC000012165569 526298504 /nfs/dbraw/zinc/29/85/04/526298504.db2.gz AESQZIKUIALSPN-HSZRJFAPSA-N 1 1 425.475 4.959 10 0 IJAEMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2ccc(F)cc2)cc1Cl ZINC000017099898 556665194 /nfs/dbraw/zinc/66/51/94/556665194.db2.gz DHRQNSYOMLQUCI-UHFFFAOYSA-N 1 1 435.996 4.709 10 0 IJAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936751 557053043 /nfs/dbraw/zinc/05/30/43/557053043.db2.gz GMDTWGUZALMZST-FQEVSTJZSA-N 1 1 447.417 4.919 10 0 IJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936751 557053044 /nfs/dbraw/zinc/05/30/44/557053044.db2.gz GMDTWGUZALMZST-FQEVSTJZSA-N 1 1 447.417 4.919 10 0 IJAEMO CC(C)COC(=O)c1ccc(CC[N@@H+](C)Cc2ccccc2)cc1C(=O)OCC(C)C ZINC000219077906 557223776 /nfs/dbraw/zinc/22/37/76/557223776.db2.gz UJQKOUKMYMQMSN-UHFFFAOYSA-N 1 1 425.569 4.987 10 0 IJAEMO Cc1cc2c(cc1C[NH+]1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)OCO2 ZINC000036286979 563092574 /nfs/dbraw/zinc/09/25/74/563092574.db2.gz VSCFNMVKECXBMF-UHFFFAOYSA-N 1 1 436.502 4.909 10 0 IJAEMO CC(C)Oc1ccc(CN2CCOc3ccc(C[N@@H+](C)CCc4ccccn4)cc3C2)cc1 ZINC000012246927 519779226 /nfs/dbraw/zinc/77/92/26/519779226.db2.gz ZPGHDYIUQWVNGR-UHFFFAOYSA-N 1 1 445.607 4.938 10 0 IJAEMO COC(=O)c1sc2nc(C[N@H+]3CCCC[C@@H]3C)ccc2c1NC(=O)c1cccs1 ZINC000014887156 556455532 /nfs/dbraw/zinc/45/55/32/556455532.db2.gz OLCJOHUSVOEOQC-ZDUSSCGKSA-N 1 1 429.567 4.771 10 0 IJAEMO Cc1ccc(CN2C[C@@H]3C[C@@H](c4cnc(-c5ccc(Cl)cc5)nc4)[N@H+]4CCC[C@@]34C2=O)o1 ZINC000055168061 569294236 /nfs/dbraw/zinc/29/42/36/569294236.db2.gz MCPSJRURYKSKNG-JTJYXVOQSA-N 1 1 448.954 4.636 10 0 IJAEMO Cc1ccc(-n2cc(C[N@@H+]3CCC[C@H](c4nncn4C)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000020911420 525906644 /nfs/dbraw/zinc/90/66/44/525906644.db2.gz KIQRBDHFUVOPLJ-QFIPXVFZSA-N 1 1 426.568 4.664 10 0 IJAEMO COc1cc(OC)c(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 ZINC000042942765 556660193 /nfs/dbraw/zinc/66/01/93/556660193.db2.gz NGGUMROWKXXEBO-INIZCTEOSA-N 1 1 443.494 4.760 10 0 IJAEMO COc1ccc([C@@H]2C[N@@H+](Cc3ccco3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000105042645 557474255 /nfs/dbraw/zinc/47/42/55/557474255.db2.gz NHQQEBDVIDPHDH-GJZUVCINSA-N 1 1 436.527 4.692 10 0 IJAEMO COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(-c5ccco5)cc4)[N@H+]4CCC[C@@]34C2=O)cc1 ZINC000012431036 524041335 /nfs/dbraw/zinc/04/13/35/524041335.db2.gz HJWIJUSQWRVPFL-DPPGTGKWSA-N 1 1 428.532 4.893 10 0 IJAEMO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc3ccccc3c2)C1)N1CCN(c2ccccn2)CC1 ZINC000020905529 526554637 /nfs/dbraw/zinc/55/46/37/526554637.db2.gz YZWSUFGYALWLTQ-QHCPKHFHSA-N 1 1 442.607 4.576 10 0 IJAEMO COCCN(Cc1ccc2cc(F)ccc2n1)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011817601 556360126 /nfs/dbraw/zinc/36/01/26/556360126.db2.gz MLPFOLUBYOWWON-OAQYLSRUSA-N 1 1 447.598 4.702 10 0 IJAEMO COC(=O)c1sc2nc(C[N@H+]3CCCC[C@H]3C)ccc2c1NC(=O)c1cccs1 ZINC000014887159 556455418 /nfs/dbraw/zinc/45/54/18/556455418.db2.gz OLCJOHUSVOEOQC-CYBMUJFWSA-N 1 1 429.567 4.771 10 0 IJAEMO COC(=O)C1=C([NH2+]N(Cc2ccccc2)c2ccccc2)CN(c2ccc(Cl)cc2)C1 ZINC000032104900 569257511 /nfs/dbraw/zinc/25/75/11/569257511.db2.gz ZRUYNIDYXGBIRH-UHFFFAOYSA-N 1 1 433.939 4.799 10 0 IJAEMO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccc3cccc(F)c3n2)CC1 ZINC000012320428 520457974 /nfs/dbraw/zinc/45/79/74/520457974.db2.gz NXQJLQOTYVRUCK-UHFFFAOYSA-N 1 1 436.527 4.988 10 0 IJAEMO CC[NH+]1CCN(c2nn3c(nc(-c4cccc(Cl)c4)c3NC3CCCC3)s2)CC1 ZINC000064450776 568928933 /nfs/dbraw/zinc/92/89/33/568928933.db2.gz SPMUFDHIPDJZIY-UHFFFAOYSA-N 1 1 431.009 4.608 10 0 IJAEMO Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)NCCC[N@H+](C)C3CCCCC3)C2)s1 ZINC000033299645 569584619 /nfs/dbraw/zinc/58/46/19/569584619.db2.gz AYTCOLMBIVCGDA-LJQANCHMSA-N 1 1 428.646 4.592 10 0 IJAEMO C[C@H]1CCCC[C@H]1[N@@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000020241410 556549119 /nfs/dbraw/zinc/54/91/19/556549119.db2.gz FLDUIORQSZUCFH-FSMAOSCWSA-N 1 1 432.052 4.834 10 0 IJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936903 557053022 /nfs/dbraw/zinc/05/30/22/557053022.db2.gz AWCMMNZYTDSWDP-HXUWFJFHSA-N 1 1 433.390 4.611 10 0 IJAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936903 557053024 /nfs/dbraw/zinc/05/30/24/557053024.db2.gz AWCMMNZYTDSWDP-HXUWFJFHSA-N 1 1 433.390 4.611 10 0 IJAEMO Cc1ccc(OCC[N@H+](C)C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)cc1 ZINC000011791166 132339997 /nfs/dbraw/zinc/33/99/97/132339997.db2.gz BMCDENQESVHHPC-UHFFFAOYSA-N 1 1 444.579 4.622 10 0 IJAEMO Cc1cccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2cc(Cl)ccc2C)c1 ZINC000020408064 524381427 /nfs/dbraw/zinc/38/14/27/524381427.db2.gz LZPUVLFAGNPIEL-UHFFFAOYSA-N 1 1 432.033 4.878 10 0 IJAEMO O=C(Nc1cccc(Oc2ccc(F)cc2)c1)C1CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000035943813 527368632 /nfs/dbraw/zinc/36/86/32/527368632.db2.gz TVHOXKWOBCZDQB-UHFFFAOYSA-N 1 1 431.471 4.744 10 0 IJAEMO COc1ccc(CNC(=O)CC[C@H]2CCC[N@@H+](Cc3ccnc4ccccc34)C2)c(OC)c1 ZINC000011821741 556658477 /nfs/dbraw/zinc/65/84/77/556658477.db2.gz HOWHEDXVIOKFEL-HXUWFJFHSA-N 1 1 447.579 4.561 10 0 IJAEMO Cc1cccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(C)c(Cl)c2)c1 ZINC000017097784 556662327 /nfs/dbraw/zinc/66/23/27/556662327.db2.gz YRPXGGXUODZFHG-UHFFFAOYSA-N 1 1 432.033 4.878 10 0 IJAEMO CN(C[C@@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1noc2c1CCCC2 ZINC000019111643 556700012 /nfs/dbraw/zinc/70/00/12/556700012.db2.gz KYKCKHBXJQOHOJ-SFHVURJKSA-N 1 1 449.517 4.599 10 0 IJAEMO C[N@@H+](Cc1cccc(OCCNC(=O)C2CCCCC2)c1)Cc1cccc2cccnc21 ZINC000012034534 557524729 /nfs/dbraw/zinc/52/47/29/557524729.db2.gz NWJVSADQELSUGT-UHFFFAOYSA-N 1 1 431.580 4.942 10 0 IJAEMO CC(C)(C)OC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805528 568758160 /nfs/dbraw/zinc/75/81/60/568758160.db2.gz SGFSTWXCDSEANF-VQTJNVASSA-N 1 1 431.374 4.942 10 0 IJAEMO CC(C)(C)OC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000299805529 568758206 /nfs/dbraw/zinc/75/82/06/568758206.db2.gz SGFSTWXCDSEANF-WOJBJXKFSA-N 1 1 431.374 4.942 10 0 IJAEMO CCN(CC)c1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000669385250 568886504 /nfs/dbraw/zinc/88/65/04/568886504.db2.gz UITHZYYSQWUPMW-UHFFFAOYSA-N 1 1 444.604 4.852 10 0 IJAEMO CCN(CC)c1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000669385250 568886507 /nfs/dbraw/zinc/88/65/07/568886507.db2.gz UITHZYYSQWUPMW-UHFFFAOYSA-N 1 1 444.604 4.852 10 0 IJAEMO COCC[N@@H+](Cc1ccc2cccc(F)c2n1)CC1CCN(Cc2ccccc2F)CC1 ZINC000055245359 569300125 /nfs/dbraw/zinc/30/01/25/569300125.db2.gz CSARVOSPTFWIOH-UHFFFAOYSA-N 1 1 439.550 4.874 10 0 IJAEMO COCC[N@H+](Cc1ccc2cccc(F)c2n1)CC1CCN(Cc2ccccc2F)CC1 ZINC000055245359 569300126 /nfs/dbraw/zinc/30/01/26/569300126.db2.gz CSARVOSPTFWIOH-UHFFFAOYSA-N 1 1 439.550 4.874 10 0 IJAEMO COCC[N@H+]1CC[C@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869110 /nfs/dbraw/zinc/86/91/10/523869110.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 1 1 432.612 4.556 10 0 IJAEMO COCCN1CC[C@H](C[N@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869153 /nfs/dbraw/zinc/86/91/53/523869153.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 1 1 432.612 4.556 10 0 IJAEMO COCCN1CC[C@H](C[N@@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869160 /nfs/dbraw/zinc/86/91/60/523869160.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 1 1 432.612 4.556 10 0 IJAEMO Cc1ccc(-n2cc(C[N@@H+]3CCC[C@@H](c4nncn4C)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000020911415 525908542 /nfs/dbraw/zinc/90/85/42/525908542.db2.gz KIQRBDHFUVOPLJ-JOCHJYFZSA-N 1 1 426.568 4.664 10 0 IJAEMO C[C@H](CNC(=O)c1ccoc1)Oc1ccc(C[N@@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000014973638 556467695 /nfs/dbraw/zinc/46/76/95/556467695.db2.gz UPXWCWYWLFUGEB-LJQANCHMSA-N 1 1 429.520 4.657 10 0 IJAEMO C[N@@H+](CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000020539461 522952166 /nfs/dbraw/zinc/95/21/66/522952166.db2.gz PGNKHVQTGSARBF-RUZDIDTESA-N 1 1 443.591 4.687 10 0 IJAEMO O[C@@H](Cc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1ccc(OC(F)F)cc1)CCO2 ZINC000012165563 527665317 /nfs/dbraw/zinc/66/53/17/527665317.db2.gz AESQZIKUIALSPN-QHCPKHFHSA-N 1 1 425.475 4.959 10 0 IJAEMO O[C@@H](Cc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1ccc(OC(F)F)cc1)CCO2 ZINC000012165563 527665320 /nfs/dbraw/zinc/66/53/20/527665320.db2.gz AESQZIKUIALSPN-QHCPKHFHSA-N 1 1 425.475 4.959 10 0 IJAEMO COC(=O)c1sc2nc(C[N@@H+](C)[C@H](C)c3cccs3)ccc2c1NC(=O)C1CC1 ZINC000064093652 556822813 /nfs/dbraw/zinc/82/28/13/556822813.db2.gz FNRVHCPXWOJGQS-GFCCVEGCSA-N 1 1 429.567 4.686 10 0 IJAEMO CC1(C)O[C@]23CC[C@@]4(C[C@H]2C1(C)C)[C@H]1Cc2ccc(O)c5c2[C@@]4(CC[N@H+]1CC1CC1)[C@H]3O5 ZINC000077285009 556998446 /nfs/dbraw/zinc/99/84/46/556998446.db2.gz MFRSJMQUIFQWSF-WISSNNGISA-N 1 1 435.608 4.805 10 0 in-vitro IJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936906 557053059 /nfs/dbraw/zinc/05/30/59/557053059.db2.gz AWCMMNZYTDSWDP-FQEVSTJZSA-N 1 1 433.390 4.611 10 0 IJAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936906 557053060 /nfs/dbraw/zinc/05/30/60/557053060.db2.gz AWCMMNZYTDSWDP-FQEVSTJZSA-N 1 1 433.390 4.611 10 0 IJAEMO O=C(c1ccc(F)cc1)N1C[C@@H](c2cccc(F)c2)[C@H](C[N@H+]2CCc3ccccc3C2)C1 ZINC000105042384 557473558 /nfs/dbraw/zinc/47/35/58/557473558.db2.gz MQRODZAUSHHQMY-BVAGGSTKSA-N 1 1 432.514 4.879 10 0 IJAEMO CC1(C)O[C@]23CC[C@@]4(C[C@@H]2C1(C)C)[C@H]1Cc2ccc(O)c5c2[C@@]4(CC[N@H+]1CC1CC1)[C@H]3O5 ZINC000038800261 557603579 /nfs/dbraw/zinc/60/35/79/557603579.db2.gz MFRSJMQUIFQWSF-HITWJPLNSA-N 1 1 435.608 4.805 10 0 in-vitro IJAEMO CC(=O)Nc1ccc2nc(C[N@H+](CCc3ccccc3)C[C@H]3CCCN(C)C3)ccc2c1 ZINC000012449002 519734925 /nfs/dbraw/zinc/73/49/25/519734925.db2.gz UIPHMKNFKMVDHO-QHCPKHFHSA-N 1 1 430.596 4.580 10 0 IJAEMO COc1cc(C[N@H+]2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 ZINC000020906627 522376496 /nfs/dbraw/zinc/37/64/96/522376496.db2.gz PNHVSZYFJPSUOP-IBGZPJMESA-N 1 1 435.499 4.708 10 0 IJAEMO COc1cc(OC)c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 ZINC000035941410 522794235 /nfs/dbraw/zinc/79/42/35/522794235.db2.gz NGGUMROWKXXEBO-MRXNPFEDSA-N 1 1 443.494 4.760 10 0 IJAEMO CC(C)(C)c1ccc(Cn2cccc2C[N@@H+](C[C@H](O)COCc2ccco2)C2CC2)cc1 ZINC000035840671 519034008 /nfs/dbraw/zinc/03/40/08/519034008.db2.gz FQTJOYITJDMZRX-VWLOTQADSA-N 1 1 436.596 4.969 10 0 IJAEMO CCCOc1c(Br)cc(CNC[C@@H]2CCC[N@@H+]2CC)cc1Br ZINC000020967581 520289364 /nfs/dbraw/zinc/28/93/64/520289364.db2.gz OAZOIYTUJWDGJG-AWEZNQCLSA-N 1 1 434.216 4.574 10 0 IJAEMO CCCOc1c(Br)cc(CNC[C@@H]2CCC[N@H+]2CC)cc1Br ZINC000020967581 520289372 /nfs/dbraw/zinc/28/93/72/520289372.db2.gz OAZOIYTUJWDGJG-AWEZNQCLSA-N 1 1 434.216 4.574 10 0 IJAEMO C[N@@H+](CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000020539464 522953440 /nfs/dbraw/zinc/95/34/40/522953440.db2.gz PGNKHVQTGSARBF-VWLOTQADSA-N 1 1 443.591 4.687 10 0 IJAEMO Cn1cc(C[NH+]2CCN(Cc3ccccn3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000020449381 527203569 /nfs/dbraw/zinc/20/35/69/527203569.db2.gz AKPQUYSYCMYVLN-UHFFFAOYSA-N 1 1 439.563 4.592 10 0 IJAEMO COc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(OC)c5ccccc54)[N@H+]4CCC[C@@]34C2=O)c1 ZINC000012025047 556387410 /nfs/dbraw/zinc/38/74/10/556387410.db2.gz BCCQPKIIWQBDCF-ATZAZFCXSA-N 1 1 442.559 4.795 10 0 IJAEMO C[C@@H](CNC(=O)c1ccoc1)Oc1ccc(C[N@@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000014973634 556467829 /nfs/dbraw/zinc/46/78/29/556467829.db2.gz UPXWCWYWLFUGEB-IBGZPJMESA-N 1 1 429.520 4.657 10 0 IJAEMO O=C1CC[C@@H]2C[N@H+](Cc3ccccc3C(F)(F)F)CC[C@@H]2N1CCc1ccccc1F ZINC000011880806 556668472 /nfs/dbraw/zinc/66/84/72/556668472.db2.gz XRJIKFPQTGDNMH-KNQAVFIVSA-N 1 1 434.477 4.900 10 0 IJAEMO COCCCNc1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)nc2ccc(C)cc21 ZINC000012041926 557525293 /nfs/dbraw/zinc/52/52/93/557525293.db2.gz XIXOPHKMZQDGFR-LJQANCHMSA-N 1 1 445.567 4.907 10 0 IJAEMO CCc1[nH]c(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(OC)c2OC)c(C)[nH+]1 ZINC000012317470 522201308 /nfs/dbraw/zinc/20/13/08/522201308.db2.gz LKVRYXSFVFMXAS-VWLOTQADSA-N 1 1 430.552 4.927 10 0 IJAEMO Cc1cccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)c1 ZINC000017099895 556665200 /nfs/dbraw/zinc/66/52/00/556665200.db2.gz KKAKGWCJVSIRNR-UHFFFAOYSA-N 1 1 435.996 4.709 10 0 IJAEMO O=C(CC[C@H]1CCC[N@@H+](Cc2ccc3ccccc3c2)C1)N1CCN(c2ccccn2)CC1 ZINC000020905532 526570258 /nfs/dbraw/zinc/57/02/58/526570258.db2.gz YZWSUFGYALWLTQ-HSZRJFAPSA-N 1 1 442.607 4.576 10 0 IJAEMO O=C1NCCN1CC[N@@H+]1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 ZINC000013452432 556654795 /nfs/dbraw/zinc/65/47/95/556654795.db2.gz PFOLMILRZUSKJO-UHFFFAOYSA-N 1 1 438.934 4.537 10 0 IJAEMO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2nc3ccccc3s2)CC1 ZINC000023339779 557157343 /nfs/dbraw/zinc/15/73/43/557157343.db2.gz PODYAALLOXHJLJ-UHFFFAOYSA-N 1 1 431.565 4.511 10 0 IJAEMO C[C@@H]1CCCC[C@H]1[N@@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000020241408 556549193 /nfs/dbraw/zinc/54/91/93/556549193.db2.gz FLDUIORQSZUCFH-CLKZLRPASA-N 1 1 432.052 4.834 10 0 IJAEMO Cc1ccccc1N1CCN([C@@H]2CCC[N@H+](CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254977 569358515 /nfs/dbraw/zinc/35/85/15/569358515.db2.gz AMOFSDRYSWLKGJ-XMMPIXPASA-N 1 1 438.015 4.711 10 0 IJAEMO Cc1ccccc1N1CCN([C@@H]2CCC[N@@H+](CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254977 569358516 /nfs/dbraw/zinc/35/85/16/569358516.db2.gz AMOFSDRYSWLKGJ-XMMPIXPASA-N 1 1 438.015 4.711 10 0 IJAEMO Cc1cc2c(ccnc2N2CCC[C@H](C(=O)NCCC[N@H+](C)C3CCCCC3)C2)s1 ZINC000033299647 569584608 /nfs/dbraw/zinc/58/46/08/569584608.db2.gz AYTCOLMBIVCGDA-IBGZPJMESA-N 1 1 428.646 4.592 10 0 IJAEMO COCC[N@H+]1CC[C@@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860814 /nfs/dbraw/zinc/86/08/14/523860814.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 1 1 432.612 4.556 10 0 IJAEMO COCCN1CC[C@@H](C[N@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860840 /nfs/dbraw/zinc/86/08/40/523860840.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 1 1 432.612 4.556 10 0 IJAEMO COCCN1CC[C@@H](C[N@@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860842 /nfs/dbraw/zinc/86/08/42/523860842.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 1 1 432.612 4.556 10 0 IJAEMO Cc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)NCC[C@H]2CCC[N@@H+]2C)cc1C ZINC000034922047 525479303 /nfs/dbraw/zinc/47/93/03/525479303.db2.gz LEYHYHMMHSBQLP-OAQYLSRUSA-N 1 1 430.552 4.767 10 0 IJAEMO Cc1ccc(-n2cc(C[NH+]3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)cc1 ZINC000012711114 525908276 /nfs/dbraw/zinc/90/82/76/525908276.db2.gz LZCNZJRGNPKXNZ-UHFFFAOYSA-N 1 1 427.527 4.704 10 0 IJAEMO COC(=O)c1sc2nc(C[N@@H+](C)[C@@H](C)c3cccs3)ccc2c1NC(=O)C1CC1 ZINC000064093650 556822792 /nfs/dbraw/zinc/82/27/92/556822792.db2.gz FNRVHCPXWOJGQS-LBPRGKRZSA-N 1 1 429.567 4.686 10 0 IJAEMO CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000022446680 519756010 /nfs/dbraw/zinc/75/60/10/519756010.db2.gz AIUHRQHVWSUTGJ-UHFFFAOYSA-N 1 1 446.016 4.514 10 0 in-man IJAEMO CCc1[nH]c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(OC)c2OC)c(C)[nH+]1 ZINC000012317471 522200699 /nfs/dbraw/zinc/20/06/99/522200699.db2.gz LKVRYXSFVFMXAS-RUZDIDTESA-N 1 1 430.552 4.927 10 0 IJAEMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+](C)Cc1ccc(-n2cccn2)cc1 ZINC000014963815 526729146 /nfs/dbraw/zinc/72/91/46/526729146.db2.gz XGSVZOYTOLXREW-UHFFFAOYSA-N 1 1 436.899 4.850 10 0 IJAEMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+](C)Cc1ccc(-n2cccn2)cc1 ZINC000014963815 526729151 /nfs/dbraw/zinc/72/91/51/526729151.db2.gz XGSVZOYTOLXREW-UHFFFAOYSA-N 1 1 436.899 4.850 10 0 IJAEMO COc1ccc([C@@H]2C[N@@H+](Cc3ccco3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000247941738 556648520 /nfs/dbraw/zinc/64/85/20/556648520.db2.gz NHQQEBDVIDPHDH-NVQXNPDNSA-N 1 1 436.527 4.692 10 0 IJAEMO Cc1ccccc1N1CCN([C@H]2CCC[N@H+](CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254979 569358442 /nfs/dbraw/zinc/35/84/42/569358442.db2.gz AMOFSDRYSWLKGJ-DEOSSOPVSA-N 1 1 438.015 4.711 10 0 IJAEMO Cc1ccccc1N1CCN([C@H]2CCC[N@@H+](CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254979 569358443 /nfs/dbraw/zinc/35/84/43/569358443.db2.gz AMOFSDRYSWLKGJ-DEOSSOPVSA-N 1 1 438.015 4.711 10 0 IJAEMO COc1cc(C[N@H+]2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)cc(OC)c1O ZINC000012707222 522375152 /nfs/dbraw/zinc/37/51/52/522375152.db2.gz UMGNQHACORYUCH-HXUWFJFHSA-N 1 1 431.532 4.756 10 0 IJAEMO O=C(c1ccc(F)cc1)N1C[C@H](C[N@H+]2CCc3ccccc3C2)[C@@H](c2cccc(F)c2)C1 ZINC000034698252 555812074 /nfs/dbraw/zinc/81/20/74/555812074.db2.gz MQRODZAUSHHQMY-JYFHCDHNSA-N 1 1 432.514 4.879 10 0 IJAEMO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@@H+](Cc3ccnc4ccccc34)C2)c(OC)c1 ZINC000011821740 556658503 /nfs/dbraw/zinc/65/85/03/556658503.db2.gz HOWHEDXVIOKFEL-FQEVSTJZSA-N 1 1 447.579 4.561 10 0 IJAEMO CC(C)(C)c1ccc(Cn2cccc2C[N@@H+](C[C@@H](O)COCc2ccco2)C2CC2)cc1 ZINC000035840673 519033651 /nfs/dbraw/zinc/03/36/51/519033651.db2.gz FQTJOYITJDMZRX-RUZDIDTESA-N 1 1 436.596 4.969 10 0 IJAEMO COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(OC)c5ccccc54)[N@H+]4CCC[C@@]34C2=O)cc1 ZINC000012464280 524041171 /nfs/dbraw/zinc/04/11/71/524041171.db2.gz YQDIFUPZFLMDIQ-ATZAZFCXSA-N 1 1 442.559 4.795 10 0 IJAEMO Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)NCCC[N@@H+]3CCC[C@@H](C)C3)cc1CC2 ZINC000021043371 527550176 /nfs/dbraw/zinc/55/01/76/527550176.db2.gz MVYLGWLACNVSMM-GOSISDBHSA-N 1 1 448.636 4.860 10 0 IJAEMO COc1ccc([C@H]2C[N@@H+](Cc3ccco3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699342 555832014 /nfs/dbraw/zinc/83/20/14/555832014.db2.gz NHQQEBDVIDPHDH-BKMJKUGQSA-N 1 1 436.527 4.692 10 0 IJAEMO COCCN(Cc1ccc2cc(F)ccc2n1)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011817600 556359881 /nfs/dbraw/zinc/35/98/81/556359881.db2.gz MLPFOLUBYOWWON-NRFANRHFSA-N 1 1 447.598 4.702 10 0 IJAEMO CC(C)(C)OC(=O)N[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805526 568758177 /nfs/dbraw/zinc/75/81/77/568758177.db2.gz SGFSTWXCDSEANF-PMACEKPBSA-N 1 1 431.374 4.942 10 0 IJAEMO COc1cc(C[N@H+]2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 ZINC000020906625 522375603 /nfs/dbraw/zinc/37/56/03/522375603.db2.gz PNHVSZYFJPSUOP-LJQANCHMSA-N 1 1 435.499 4.708 10 0 IJAEMO COc1cc(C[N@H+]2CCC[C@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)cc(OC)c1O ZINC000012707231 522378199 /nfs/dbraw/zinc/37/81/99/522378199.db2.gz UMGNQHACORYUCH-FQEVSTJZSA-N 1 1 431.532 4.756 10 0 IJAEMO COCCCNc1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4o3)C2)nc2ccc(C)cc21 ZINC000012041929 557525376 /nfs/dbraw/zinc/52/53/76/557525376.db2.gz XIXOPHKMZQDGFR-IBGZPJMESA-N 1 1 445.567 4.907 10 0 IJAEMO C[C@@H]1CCCC[C@@H]1[N@@H+](C)C1CCN(CCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000005057773 562943820 /nfs/dbraw/zinc/94/38/20/562943820.db2.gz FLDUIORQSZUCFH-LPYADNKSSA-N 1 1 432.052 4.834 10 0 IJAEMO