smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([C@H]1C[C@H]1c1c(F)cccc1Cl)N1CC[NH2+]CC1 ZINC000159438370 366913541 /nfs/dbraw/zinc/91/35/41/366913541.db2.gz QSCRBOBHISYGGG-ZJUUUORDSA-N 1 0 282.746 2.014 50 70 CEIARO Cc1ccc(C(=O)CC[NH2+]C2(C(N)=O)CCCCC2)cc1 ZINC000160658293 367025178 /nfs/dbraw/zinc/02/51/78/367025178.db2.gz WHKQFVLQCMLUGR-UHFFFAOYSA-N 1 0 288.391 2.346 50 70 CEIARO Nc1nc(NCC2CCCCC2)cc(C2CC([NH3+])C2)n1 ZINC000218557346 370211368 /nfs/dbraw/zinc/21/13/68/370211368.db2.gz HROGGIZXHREIDO-UHFFFAOYSA-N 1 0 275.400 2.256 50 70 CEIARO C/C(=C/C(=O)N1CC[C@@H]([NH3+])C1)c1ccccc1Cl ZINC000160306041 366993445 /nfs/dbraw/zinc/99/34/45/366993445.db2.gz NCKRVMQNTCPIGB-HIJJYWJESA-N 1 0 264.756 2.303 50 70 CEIARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCCC1)c1cnc[nH]1 ZINC000216937940 394452904 /nfs/dbraw/zinc/45/29/04/394452904.db2.gz LLDLAXXZOZACEW-MRXNPFEDSA-N 1 0 298.390 2.367 50 70 CEIARO COc1ccc2sc(C(=O)N3CC[C@@H]([NH3+])C3)c(C)c2c1 ZINC000160272381 286438514 /nfs/dbraw/zinc/43/85/14/286438514.db2.gz BSKZSGRVXZEWJI-SNVBAGLBSA-N 1 0 290.388 2.392 50 70 CEIARO O=C([C@@H]1C[C@H]1c1c(F)cccc1Cl)N1CC[NH2+]CC1 ZINC000159438623 366912671 /nfs/dbraw/zinc/91/26/71/366912671.db2.gz QSCRBOBHISYGGG-NXEZZACHSA-N 1 0 282.746 2.014 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)/C=C(/C)c1cccc(OC)c1 ZINC000161293580 367076108 /nfs/dbraw/zinc/07/61/08/367076108.db2.gz VOIZHLBTXOZJHD-WVUXNXBLSA-N 1 0 288.391 2.309 50 70 CEIARO CCn1c2ccccc2nc1C[N@H+]1C[C@H]2CC[C@@H](C1)[C@H]2O ZINC000217146923 400307263 /nfs/dbraw/zinc/30/72/63/400307263.db2.gz YUBKYYYCDLFSRM-LAQFHYBYSA-N 1 0 285.391 2.259 50 70 CEIARO [NH3+][C@@H]1CCN(C(=O)CCc2cccc(Cl)c2Cl)C1 ZINC000160317871 344458514 /nfs/dbraw/zinc/45/85/14/344458514.db2.gz POJNNANUAXQYEK-SNVBAGLBSA-N 1 0 287.190 2.486 50 70 CEIARO Cc1c[nH]c(CN2CC[N@@H+](C)[C@@H](c3ccccc3)C2)n1 ZINC000217485051 189710068 /nfs/dbraw/zinc/71/00/68/189710068.db2.gz YFLYAISNYCXIQZ-OAHLLOKOSA-N 1 0 270.380 2.207 50 70 CEIARO O=C([C@H]1C[C@@H]1c1c(F)cccc1Cl)N1CC[NH2+]CC1 ZINC000159438502 366913593 /nfs/dbraw/zinc/91/35/93/366913593.db2.gz QSCRBOBHISYGGG-UWVGGRQHSA-N 1 0 282.746 2.014 50 70 CEIARO C[C@@H]([NH3+])C(=O)N1CCS[C@H](C)[C@@H]1c1ccccc1 ZINC000161183558 278304110 /nfs/dbraw/zinc/30/41/10/278304110.db2.gz WDFLAGBGGBCVFL-NQBHXWOUSA-N 1 0 264.394 2.039 50 70 CEIARO Cn1nccc1C1CC[NH+](CCc2ccncc2)CC1 ZINC000160650709 527599677 /nfs/dbraw/zinc/59/96/77/527599677.db2.gz KADWSZKUHOREOK-UHFFFAOYSA-N 1 0 270.380 2.237 50 70 CEIARO CC[N@@H+]1CC[C@H](NC(=O)CSc2ccccc2C)C1 ZINC000218465322 370209971 /nfs/dbraw/zinc/20/99/71/370209971.db2.gz QRCGFYKPIGQZOG-ZDUSSCGKSA-N 1 0 278.421 2.298 50 70 CEIARO Cc1ccccc1CCNc1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000218749865 538890128 /nfs/dbraw/zinc/89/01/28/538890128.db2.gz QGVREYPZTIVHSI-UHFFFAOYSA-N 1 0 297.406 2.227 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)/C=C/c1cccc(C)c1 ZINC000161363725 367081381 /nfs/dbraw/zinc/08/13/81/367081381.db2.gz SNNRDMSTZDBSBI-HVHJFMEUSA-N 1 0 258.365 2.219 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@H](c2ccccc2C)OC[C@@H]1C ZINC000161470368 367089253 /nfs/dbraw/zinc/08/92/53/367089253.db2.gz WCDSXEGDEWFLSD-AEGPPILISA-N 1 0 276.380 2.021 50 70 CEIARO COc1cccc(-c2ccc(C(=O)NCCC[NH3+])cc2)c1 ZINC000218656176 370211055 /nfs/dbraw/zinc/21/10/55/370211055.db2.gz WVAZYFBXCRLBAF-UHFFFAOYSA-N 1 0 284.359 2.441 50 70 CEIARO O=C(C[NH+]1CCCCCCC1)NCCc1cccnc1 ZINC000217383841 370194972 /nfs/dbraw/zinc/19/49/72/370194972.db2.gz MCWAKKAMZWNHKH-UHFFFAOYSA-N 1 0 275.396 2.006 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@@H](c2ccccc2C)OC[C@H]1C ZINC000161470665 395064404 /nfs/dbraw/zinc/06/44/04/395064404.db2.gz WCDSXEGDEWFLSD-SNPRPXQTSA-N 1 0 276.380 2.021 50 70 CEIARO O=C([C@@H]1C[C@@H]1c1c(F)cccc1Cl)N1CC[NH2+]CC1 ZINC000159438763 526499987 /nfs/dbraw/zinc/49/99/87/526499987.db2.gz QSCRBOBHISYGGG-VHSXEESVSA-N 1 0 282.746 2.014 50 70 CEIARO CC(=O)NC1CCC([NH2+]CCOc2ccccc2)CC1 ZINC000161224999 367069974 /nfs/dbraw/zinc/06/99/74/367069974.db2.gz STCJNAKLINJIGZ-UHFFFAOYSA-N 1 0 276.380 2.102 50 70 CEIARO CO[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1ccc(N(C)C)nc1)C2 ZINC000217780546 262344570 /nfs/dbraw/zinc/34/45/70/262344570.db2.gz GVHNMXLCMITZGN-FOLVSLTJSA-N 1 0 275.396 2.004 50 70 CEIARO CN(CCc1ccncc1)C(=O)C[NH+]1CCCCCCC1 ZINC000217196861 400306717 /nfs/dbraw/zinc/30/67/17/400306717.db2.gz HDNYMBVFLUTAIB-UHFFFAOYSA-N 1 0 289.423 2.349 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@H](c2ccccc2C)C[C@@H]1C ZINC000161293819 280874160 /nfs/dbraw/zinc/87/41/60/280874160.db2.gz RMHVRTBOWQQXIN-GUTXKFCHSA-N 1 0 260.381 2.437 50 70 CEIARO Cc1ccc2cc(C(=O)N3CCC[C@@H]3C[NH3+])c(C)nc2c1 ZINC000160317452 281139137 /nfs/dbraw/zinc/13/91/37/281139137.db2.gz NAWAVJFQCQBPCH-CQSZACIVSA-N 1 0 283.375 2.415 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)/C=C/c1cccc(C)c1 ZINC000161363606 367081404 /nfs/dbraw/zinc/08/14/04/367081404.db2.gz SNNRDMSTZDBSBI-XVJNWHFHSA-N 1 0 258.365 2.219 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@H](c2ccccc2C)OC[C@H]1C ZINC000161470566 367089295 /nfs/dbraw/zinc/08/92/95/367089295.db2.gz WCDSXEGDEWFLSD-VHDGCEQUSA-N 1 0 276.380 2.021 50 70 CEIARO Cc1ncsc1C[NH2+][C@H]1[C@@H]2CCO[C@@H]2C12CCC2 ZINC000159648203 366935706 /nfs/dbraw/zinc/93/57/06/366935706.db2.gz VDJOZAALXLOPET-DRZSPHRISA-N 1 0 264.394 2.499 50 70 CEIARO [NH3+]C[C@@H]1CCCN1C(=O)c1cc(F)cc(C(F)(F)F)c1 ZINC000160399741 367001929 /nfs/dbraw/zinc/00/19/29/367001929.db2.gz UGOUZCKVRIKCSP-NSHDSACASA-N 1 0 290.260 2.408 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000161176605 283563144 /nfs/dbraw/zinc/56/31/44/283563144.db2.gz RXSQJFCBZBRRNI-ZNMIVQPWSA-N 1 0 264.413 2.413 50 70 CEIARO CCc1ccc(C(=O)N[C@@H](C)C2CC[NH+](C)CC2)[nH]1 ZINC000218354709 370208084 /nfs/dbraw/zinc/20/80/84/370208084.db2.gz APDMITUKCIAVGY-NSHDSACASA-N 1 0 263.385 2.037 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)c1cc(C)n(C2CC2)c1C ZINC000161275192 277277837 /nfs/dbraw/zinc/27/78/37/277277837.db2.gz QRIQEWWUCSCJMK-AWEZNQCLSA-N 1 0 275.396 2.264 50 70 CEIARO CCOc1ccccc1/C=C/C(=O)N1CCC[C@@H]1C[NH2+]C ZINC000161265641 367073403 /nfs/dbraw/zinc/07/34/03/367073403.db2.gz XAWBBZVQJXEPII-AUECHBEKSA-N 1 0 288.391 2.309 50 70 CEIARO CCCCOCC(=O)N1CCN(C)[C@@H](c2ccccc2)C1 ZINC000217433123 370194826 /nfs/dbraw/zinc/19/48/26/370194826.db2.gz YYZSHDCPFNHOJI-MRXNPFEDSA-N 1 0 290.407 2.318 50 70 CEIARO COc1ccccc1CCNc1cc(C2CC([NH3+])C2)ncn1 ZINC000218041352 274157101 /nfs/dbraw/zinc/15/71/01/274157101.db2.gz QHDLIIZEDJYXSE-UHFFFAOYSA-N 1 0 298.390 2.345 50 70 CEIARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCC1)c1cnc[nH]1 ZINC000216937922 370191727 /nfs/dbraw/zinc/19/17/27/370191727.db2.gz LLDLAXXZOZACEW-INIZCTEOSA-N 1 0 298.390 2.367 50 70 CEIARO CCc1ccc(C(=O)NC[C@H]2CCC[N@@H+]2C(C)C)[nH]1 ZINC000218758592 394457082 /nfs/dbraw/zinc/45/70/82/394457082.db2.gz IRDHSNTYOIWZEX-CYBMUJFWSA-N 1 0 263.385 2.180 50 70 CEIARO COc1cccc(C2(C(=O)N3CC[C@@H]([NH3+])C3)CCCC2)c1 ZINC000160234955 366985633 /nfs/dbraw/zinc/98/56/33/366985633.db2.gz QRWXAWGKCFKBFN-CQSZACIVSA-N 1 0 288.391 2.067 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)CCc1ccc(C)cc1C ZINC000161186399 188514264 /nfs/dbraw/zinc/51/42/64/188514264.db2.gz YBLOEUASMLQAIZ-MRXNPFEDSA-N 1 0 274.408 2.446 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)/C=C(/C)c1cccc(OC)c1 ZINC000161293471 188519615 /nfs/dbraw/zinc/51/96/15/188519615.db2.gz VOIZHLBTXOZJHD-VSKPTYQZSA-N 1 0 288.391 2.309 50 70 CEIARO C[C@H]([NH3+])C(=O)N1C[C@@H](C)C[C@@H]1c1ccccc1F ZINC000161042167 367050654 /nfs/dbraw/zinc/05/06/54/367050654.db2.gz KCYHOHPIQRSNMS-OUJBWJOFSA-N 1 0 250.317 2.082 50 70 CEIARO Cc1cc(N2CCC[C@@H]2C[NH+]2CCCCC2)ncn1 ZINC000160439986 395060972 /nfs/dbraw/zinc/06/09/72/395060972.db2.gz OMFNGHSAHZHIFC-CQSZACIVSA-N 1 0 260.385 2.240 50 70 CEIARO C[C@H]([NH3+])C(=O)N1C[C@H](C)C[C@H]1c1ccccc1F ZINC000161042310 367050943 /nfs/dbraw/zinc/05/09/43/367050943.db2.gz KCYHOHPIQRSNMS-NRUUGDAUSA-N 1 0 250.317 2.082 50 70 CEIARO Cc1nccc(NC(=O)N(C)CC[NH+](C)C)c1Cl ZINC000160014164 344457057 /nfs/dbraw/zinc/45/70/57/344457057.db2.gz WXUPRGFQFZVPOF-UHFFFAOYSA-N 1 0 270.764 2.069 50 70 CEIARO C[C@@H]([NH3+])C(=O)N1CCS[C@@H](C)[C@@H]1c1ccccc1 ZINC000161183698 278304052 /nfs/dbraw/zinc/30/40/52/278304052.db2.gz WDFLAGBGGBCVFL-NTZNESFSSA-N 1 0 264.394 2.039 50 70 CEIARO COc1ccccc1C[C@H](C)CC(=O)N1CCC[C@@H]1C[NH3+] ZINC000160146086 366976888 /nfs/dbraw/zinc/97/68/88/366976888.db2.gz DWMFQZLYZKELJG-DZGCQCFKSA-N 1 0 290.407 2.214 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)c1cc(C)sc1C ZINC000161225333 344463458 /nfs/dbraw/zinc/46/34/58/344463458.db2.gz UYYTYLRIXKDLDO-NSHDSACASA-N 1 0 252.383 2.189 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000161176349 367065308 /nfs/dbraw/zinc/06/53/08/367065308.db2.gz RXSQJFCBZBRRNI-RRFJBIMHSA-N 1 0 264.413 2.413 50 70 CEIARO Cn1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[N@H+](C)C3)c2ccccc21 ZINC000217362865 370195666 /nfs/dbraw/zinc/19/56/66/370195666.db2.gz KFOBGTLGIMQTKI-KBPBESRZSA-N 1 0 297.402 2.345 50 70 CEIARO O=C(Cc1cnc[nH]1)N1CCCC[C@H]1c1ccccn1 ZINC000217693663 394455468 /nfs/dbraw/zinc/45/54/68/394455468.db2.gz KHXSMXWCPXMTER-AWEZNQCLSA-N 1 0 270.336 2.101 50 70 CEIARO CCCn1ccnc1C[N@H+]1C[C@H]2CC[C@@H](C1)[C@H]2OC ZINC000217965195 370202478 /nfs/dbraw/zinc/20/24/78/370202478.db2.gz YBLVODFHHHLCKC-NHAGDIPZSA-N 1 0 263.385 2.150 50 70 CEIARO CCc1ccc(C(=O)N[C@H](C)C2CC[NH+](C)CC2)[nH]1 ZINC000218354781 370208096 /nfs/dbraw/zinc/20/80/96/370208096.db2.gz APDMITUKCIAVGY-LLVKDONJSA-N 1 0 263.385 2.037 50 70 CEIARO CN(Cc1ccon1)C(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000218058664 370205066 /nfs/dbraw/zinc/20/50/66/370205066.db2.gz HXOVTSRVSHSAGM-INIZCTEOSA-N 1 0 299.374 2.298 50 70 CEIARO COc1ccc(-c2cccc(C(=O)N[C@H]3CC[NH2+]C3)c2)cc1 ZINC000218165514 370207097 /nfs/dbraw/zinc/20/70/97/370207097.db2.gz UTKATZJQNJPPCW-INIZCTEOSA-N 1 0 296.370 2.454 50 70 CEIARO COc1ccc(Cl)cc1/C=C/C(=O)N1CCC[NH2+]CC1 ZINC000160856621 367038546 /nfs/dbraw/zinc/03/85/46/367038546.db2.gz LLNPGGAWIGWTHA-ZZXKWVIFSA-N 1 0 294.782 2.184 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C ZINC000161293966 367075516 /nfs/dbraw/zinc/07/55/16/367075516.db2.gz RMHVRTBOWQQXIN-YDHLFZDLSA-N 1 0 260.381 2.437 50 70 CEIARO Cc1noc(C)c1CO[C@@H]1COCC[C@H]1[NH2+]C1CCCC1 ZINC000218066728 370205292 /nfs/dbraw/zinc/20/52/92/370205292.db2.gz ORJCDGWLYIYSHF-HZPDHXFCSA-N 1 0 294.395 2.498 50 70 CEIARO CO[C@@H](C(=O)N1CCC[N@@H+]2CCC[C@H]2C1)c1ccccc1 ZINC000218265969 370207304 /nfs/dbraw/zinc/20/73/04/370207304.db2.gz ZTEZKKJDLYUMPW-JKSUJKDBSA-N 1 0 288.391 2.071 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F ZINC000161237630 367070172 /nfs/dbraw/zinc/07/01/72/367070172.db2.gz BJMGHFICLHYBJE-SCRDCRAPSA-N 1 0 294.345 2.279 50 70 CEIARO Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)[C@@H]1CCC[NH2+]C1 ZINC000160774790 281080194 /nfs/dbraw/zinc/08/01/94/281080194.db2.gz BBBGTOMQCXISPS-QWHCGFSZSA-N 1 0 274.364 2.109 50 70 CEIARO [NH3+][C@@H]1CCN(C(=O)[C@H]2C[C@@H]2c2c(F)cccc2Cl)C1 ZINC000160308675 366993753 /nfs/dbraw/zinc/99/37/53/366993753.db2.gz ICYHPEORCQIFML-UTLUCORTSA-N 1 0 282.746 2.142 50 70 CEIARO O=c1[nH]c2cc3c(cc2cc1C[NH+]1CCCCC1)OCO3 ZINC000218523071 370209669 /nfs/dbraw/zinc/20/96/69/370209669.db2.gz MNTKNYVXMUGWAP-UHFFFAOYSA-N 1 0 286.331 2.243 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)/C=C/c1ccc(C)cc1 ZINC000161247418 277026541 /nfs/dbraw/zinc/02/65/41/277026541.db2.gz LWGNRTHTRSFWOM-FEAKQIBJSA-N 1 0 258.365 2.219 50 70 CEIARO Nc1nc(C2CC([NH3+])C2)cc(N2CCC3(CCCC3)C2)n1 ZINC000218094703 303502848 /nfs/dbraw/zinc/50/28/48/303502848.db2.gz QOIUMGRRNSUKPM-UHFFFAOYSA-N 1 0 287.411 2.034 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)/C=C/c1ccc(C)cc1 ZINC000161247297 367071208 /nfs/dbraw/zinc/07/12/08/367071208.db2.gz LWGNRTHTRSFWOM-BOLDSZDNSA-N 1 0 258.365 2.219 50 70 CEIARO CCOc1ccccc1/C=C/C(=O)N1CCC[C@H]1C[NH2+]C ZINC000161265774 367072613 /nfs/dbraw/zinc/07/26/13/367072613.db2.gz XAWBBZVQJXEPII-NKSUMMKUSA-N 1 0 288.391 2.309 50 70 CEIARO [NH3+][C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)C1 ZINC000160308903 366993768 /nfs/dbraw/zinc/99/37/68/366993768.db2.gz ICYHPEORCQIFML-KXUCPTDWSA-N 1 0 282.746 2.142 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@@H](c2ccccc2C)C[C@H]1C ZINC000161294229 367076011 /nfs/dbraw/zinc/07/60/11/367076011.db2.gz RMHVRTBOWQQXIN-IPYPFGDCSA-N 1 0 260.381 2.437 50 70 CEIARO CC(C)c1ncc(CN2C[C@H]3CC[C@@H](C2)[C@H]3[NH+](C)C)cn1 ZINC000217551258 370196783 /nfs/dbraw/zinc/19/67/83/370196783.db2.gz YUIVLWJFDBPXDW-ZSHCYNCHSA-N 1 0 288.439 2.372 50 70 CEIARO C[C@@H]([NH3+])C(=O)N1CCS[C@@H](C)[C@H]1c1ccccc1 ZINC000161183931 395063214 /nfs/dbraw/zinc/06/32/14/395063214.db2.gz WDFLAGBGGBCVFL-MDZLAQPJSA-N 1 0 264.394 2.039 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F ZINC000161237441 367070341 /nfs/dbraw/zinc/07/03/41/367070341.db2.gz BJMGHFICLHYBJE-OUCADQQQSA-N 1 0 294.345 2.279 50 70 CEIARO CC[N@@H+]1CC[C@@H](NC(=O)CSc2ccccc2C)C1 ZINC000218465243 370209860 /nfs/dbraw/zinc/20/98/60/370209860.db2.gz QRCGFYKPIGQZOG-CYBMUJFWSA-N 1 0 278.421 2.298 50 70 CEIARO Cc1ncsc1CCCNC(=O)CCC[NH+]1CCCC1 ZINC000218546430 370210215 /nfs/dbraw/zinc/21/02/15/370210215.db2.gz LOXQDOUCNLYSII-UHFFFAOYSA-N 1 0 295.452 2.376 50 70 CEIARO Cc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[N@H+](C)C3)c(C)o1 ZINC000217679399 394455335 /nfs/dbraw/zinc/45/53/35/394455335.db2.gz XQUFCVOOCQJKDB-STQMWFEESA-N 1 0 262.353 2.063 50 70 CEIARO Cc1ccc(C)c(OCCCCC(=O)N2CC[C@@H]([NH3+])C2)c1 ZINC000160211300 366983261 /nfs/dbraw/zinc/98/32/61/366983261.db2.gz IODBLCWJHNFZCC-OAHLLOKOSA-N 1 0 290.407 2.412 50 70 CEIARO C[N@@H+]1CC[C@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@H]21 ZINC000218277675 370208423 /nfs/dbraw/zinc/20/84/23/370208423.db2.gz SSZZURRQYPUMNR-WCQYABFASA-N 1 0 298.308 2.482 50 70 CEIARO Cc1cc(C(=O)N2CCC[C@H]2C[NH3+])c(C)n1C(C)C ZINC000160193903 366981028 /nfs/dbraw/zinc/98/10/28/366981028.db2.gz ZFPFXXPJPMCABB-ZDUSSCGKSA-N 1 0 263.385 2.249 50 70 CEIARO CC/C(C)=C/CC[N@@H+]1CCCn2nc(CO)cc2C1 ZINC000217029244 370192263 /nfs/dbraw/zinc/19/22/63/370192263.db2.gz SIVNNIABVXDTLO-AWNIVKPZSA-N 1 0 263.385 2.328 50 70 CEIARO CC(C)n1cncc1CN1C[C@H]2CC[C@@H](C1)[C@H]2[NH+](C)C ZINC000217378990 370195658 /nfs/dbraw/zinc/19/56/58/370195658.db2.gz RQFSDPUELXEQPJ-FOLVSLTJSA-N 1 0 276.428 2.236 50 70 CEIARO C[NH+](C)C[C@H]1[C@@H]2CN(C(=O)c3ccc(Cl)c(F)c3)C[C@H]12 ZINC000217455535 370196905 /nfs/dbraw/zinc/19/69/05/370196905.db2.gz MYYZRIZMIJJBMM-CNDDSTCGSA-N 1 0 296.773 2.359 50 70 CEIARO c1nc(CN2CC[C@@H]([NH+]3CCCCC3)C2)cs1 ZINC000217108618 400306656 /nfs/dbraw/zinc/30/66/56/400306656.db2.gz LSWIDEGSVQDOQC-CYBMUJFWSA-N 1 0 251.399 2.203 50 70 CEIARO Cc1ccc2cc(C(=O)N3CCC[C@H]3C[NH3+])c(C)nc2c1 ZINC000160317602 274781624 /nfs/dbraw/zinc/78/16/24/274781624.db2.gz NAWAVJFQCQBPCH-AWEZNQCLSA-N 1 0 283.375 2.415 50 70 CEIARO C[C@H]([NH3+])C(=O)N1C[C@@H](C)C[C@H]1c1ccccc1F ZINC000161042472 367051351 /nfs/dbraw/zinc/05/13/51/367051351.db2.gz KCYHOHPIQRSNMS-KWBADKCTSA-N 1 0 250.317 2.082 50 70 CEIARO Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@H]1CCC[NH2+]C1 ZINC000160774934 281081054 /nfs/dbraw/zinc/08/10/54/281081054.db2.gz BBBGTOMQCXISPS-OLZOCXBDSA-N 1 0 274.364 2.109 50 70 CEIARO CC[C@H]([NH3+])C(=O)N(Cc1ccccc1)CC1CCOCC1 ZINC000159658403 366938027 /nfs/dbraw/zinc/93/80/27/366938027.db2.gz CBHUTBVIHPADHA-INIZCTEOSA-N 1 0 290.407 2.179 50 70 CEIARO CN(Cc1cccc(O)c1)c1cc(C2CC([NH3+])C2)ncn1 ZINC000218399727 370209884 /nfs/dbraw/zinc/20/98/84/370209884.db2.gz VPNGGIVZMNUMBI-UHFFFAOYSA-N 1 0 284.363 2.023 50 70 CEIARO CSCC1CCN(c2cc(C3CC([NH3+])C3)ncn2)CC1 ZINC000218629889 370211301 /nfs/dbraw/zinc/21/13/01/370211301.db2.gz CZHWYDCNNSSWSJ-UHFFFAOYSA-N 1 0 292.452 2.261 50 70 CEIARO [NH3+][C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2Cl)C1 ZINC000160308783 188465701 /nfs/dbraw/zinc/46/57/01/188465701.db2.gz ICYHPEORCQIFML-OPRDCNLKSA-N 1 0 282.746 2.142 50 70 CEIARO COc1ccccc1C[C@@H](C)CC(=O)N1CCC[C@@H]1C[NH3+] ZINC000160146216 366976322 /nfs/dbraw/zinc/97/63/22/366976322.db2.gz DWMFQZLYZKELJG-UKRRQHHQSA-N 1 0 290.407 2.214 50 70 CEIARO [NH3+][C@@H]1CCN(C(=O)c2cc(C3CC3)nc3ccc(F)cc32)C1 ZINC000160238351 366985849 /nfs/dbraw/zinc/98/58/49/366985849.db2.gz HSGPWEXZYRGQMW-GFCCVEGCSA-N 1 0 299.349 2.425 50 70 CEIARO c1nc(CN2CC[C@H]([NH+]3CCCCC3)C2)cs1 ZINC000217108641 400306765 /nfs/dbraw/zinc/30/67/65/400306765.db2.gz LSWIDEGSVQDOQC-ZDUSSCGKSA-N 1 0 251.399 2.203 50 70 CEIARO Cc1ncsc1C[NH2+][C@@H]1[C@@H]2CCO[C@@H]2C12CCC2 ZINC000159648062 366936021 /nfs/dbraw/zinc/93/60/21/366936021.db2.gz VDJOZAALXLOPET-UHTWSYAYSA-N 1 0 264.394 2.499 50 70 CEIARO COc1ccc(-c2cccc(C(=O)N[C@@H]3CC[NH2+]C3)c2)cc1 ZINC000218165457 370206550 /nfs/dbraw/zinc/20/65/50/370206550.db2.gz UTKATZJQNJPPCW-MRXNPFEDSA-N 1 0 296.370 2.454 50 70 CEIARO O[C@@H](c1cc2n(n1)CC[N@@H+](C1CCCC1)C2)C1CC1 ZINC000218449705 285308734 /nfs/dbraw/zinc/30/87/34/285308734.db2.gz QQBAMEYTUJOHOP-OAHLLOKOSA-N 1 0 261.369 2.085 50 70 CEIARO O=C(NCC1([NH+]2CCCCC2)CCCC1)c1ccnnc1 ZINC000217087641 400307189 /nfs/dbraw/zinc/30/71/89/400307189.db2.gz LFQCCPYZWJQGBF-UHFFFAOYSA-N 1 0 288.395 2.005 50 70 CEIARO CCc1cc(C(=O)N2CCC[C@@H]2C[NH3+])sc1C ZINC000160125442 162323380 /nfs/dbraw/zinc/32/33/80/162323380.db2.gz MNCROMUTMFRGTF-LLVKDONJSA-N 1 0 252.383 2.182 50 70 CEIARO Cc1ccc(N2CCCC2)c(C(=O)N2CCC[NH2+]CC2)c1 ZINC000160861835 188495606 /nfs/dbraw/zinc/49/56/06/188495606.db2.gz HKTITBIIRAYTPG-UHFFFAOYSA-N 1 0 287.407 2.031 50 70 CEIARO CC(C)Cc1ccc(C[N@@H+]2CCN(C)[C@@H](CO)C2)s1 ZINC000216999844 370191484 /nfs/dbraw/zinc/19/14/84/370191484.db2.gz AIYDSVSPFKUBML-CYBMUJFWSA-N 1 0 282.453 2.055 50 70 CEIARO O=C(Cc1cnc[nH]1)N1CCCC[C@@H]1c1ccccn1 ZINC000217693568 394455326 /nfs/dbraw/zinc/45/53/26/394455326.db2.gz KHXSMXWCPXMTER-CQSZACIVSA-N 1 0 270.336 2.101 50 70 CEIARO Fc1cnc(N2CCC[C@H]2C[NH+]2CCCCC2)nc1 ZINC000160444305 395060990 /nfs/dbraw/zinc/06/09/90/395060990.db2.gz COAVKWUHMBGAFN-ZDUSSCGKSA-N 1 0 264.348 2.070 50 70 CEIARO Cc1ccnc(N2CCC[C@H]2C[NH+]2CCCCC2)n1 ZINC000160440410 367006279 /nfs/dbraw/zinc/00/62/79/367006279.db2.gz QXODXVKJEPAOSH-AWEZNQCLSA-N 1 0 260.385 2.240 50 70 CEIARO Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)C1CC[NH2+]CC1 ZINC000160773985 281080043 /nfs/dbraw/zinc/08/00/43/281080043.db2.gz BJVPKYDKLMKZMJ-LBPRGKRZSA-N 1 0 274.364 2.109 50 70 CEIARO [NH3+][C@@H]1CCN(C(=O)[C@H]2C[C@H]2c2c(F)cccc2Cl)C1 ZINC000160308563 188465482 /nfs/dbraw/zinc/46/54/82/188465482.db2.gz ICYHPEORCQIFML-BBBLOLIVSA-N 1 0 282.746 2.142 50 70 CEIARO C[C@@H]([NH3+])C(=O)N1CCS[C@H](C)[C@H]1c1ccccc1 ZINC000161183813 296014244 /nfs/dbraw/zinc/01/42/44/296014244.db2.gz WDFLAGBGGBCVFL-WZRBSPASSA-N 1 0 264.394 2.039 50 70 CEIARO C[NH+](C)C(C)(C)CNc1nnc(C(F)(F)F)s1 ZINC000160327727 366995452 /nfs/dbraw/zinc/99/54/52/366995452.db2.gz FLIMSXVICIIFQT-UHFFFAOYSA-N 1 0 268.308 2.309 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)COCc1ccccc1Cl ZINC000161165334 277027082 /nfs/dbraw/zinc/02/70/82/277027082.db2.gz UZQBEXATGXQDGD-ZDUSSCGKSA-N 1 0 296.798 2.067 50 70 CEIARO COc1ccc(/C(C)=C/C(=O)N2CCC[C@H]2C[NH3+])cc1 ZINC000160219463 366983351 /nfs/dbraw/zinc/98/33/51/366983351.db2.gz JXFJBXDVSUCQPA-WONIAPNHSA-N 1 0 274.364 2.048 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)CCc1ccc(C)cc1C ZINC000161186508 367065170 /nfs/dbraw/zinc/06/51/70/367065170.db2.gz YBLOEUASMLQAIZ-INIZCTEOSA-N 1 0 274.408 2.446 50 70 CEIARO Cc1cc(N2CCC[C@H]2C[NH+]2CCCCC2)ncn1 ZINC000160440110 395060638 /nfs/dbraw/zinc/06/06/38/395060638.db2.gz OMFNGHSAHZHIFC-AWEZNQCLSA-N 1 0 260.385 2.240 50 70 CEIARO Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)[C@H]1CCC[NH2+]C1 ZINC000160775081 281080075 /nfs/dbraw/zinc/08/00/75/281080075.db2.gz BBBGTOMQCXISPS-STQMWFEESA-N 1 0 274.364 2.109 50 70 CEIARO Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@@H]1CCC[NH2+]C1 ZINC000160774646 281081145 /nfs/dbraw/zinc/08/11/45/281081145.db2.gz BBBGTOMQCXISPS-CHWSQXEVSA-N 1 0 274.364 2.109 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)c1cc(C)sc1C ZINC000161225221 344463713 /nfs/dbraw/zinc/46/37/13/344463713.db2.gz UYYTYLRIXKDLDO-LLVKDONJSA-N 1 0 252.383 2.189 50 70 CEIARO [NH3+]C[C@H]1CCCN1C(=O)c1cc(F)cc(C(F)(F)F)c1 ZINC000160399620 283509073 /nfs/dbraw/zinc/50/90/73/283509073.db2.gz UGOUZCKVRIKCSP-LLVKDONJSA-N 1 0 290.260 2.408 50 70 CEIARO COc1ccccc1C[C@@H](C)CC(=O)N1CCC[C@H]1C[NH3+] ZINC000160146481 366976919 /nfs/dbraw/zinc/97/69/19/366976919.db2.gz DWMFQZLYZKELJG-HIFRSBDPSA-N 1 0 290.407 2.214 50 70 CEIARO CCc1ccc(C(=O)NC[C@@H]2CCC[N@@H+]2C(C)C)[nH]1 ZINC000218758556 394456945 /nfs/dbraw/zinc/45/69/45/394456945.db2.gz IRDHSNTYOIWZEX-ZDUSSCGKSA-N 1 0 263.385 2.180 50 70 CEIARO COc1ccc(F)c(C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)c1 ZINC000216912229 533905199 /nfs/dbraw/zinc/90/51/99/533905199.db2.gz WOVASQXWSREZDG-HBYGRHMLSA-N 1 0 265.328 2.037 50 70 CEIARO Cc1ccc(CCNC(=O)CC[NH+]2CCCC2)s1 ZINC000218127692 189713897 /nfs/dbraw/zinc/71/38/97/189713897.db2.gz FTILMDWQKFBBII-UHFFFAOYSA-N 1 0 266.410 2.201 50 70 CEIARO CCc1ccc(C(=O)N(C)CC2CC[NH+](CC)CC2)[nH]1 ZINC000218687073 370211213 /nfs/dbraw/zinc/21/12/13/370211213.db2.gz PSEFSXYJKWIVGX-UHFFFAOYSA-N 1 0 277.412 2.381 50 70 CEIARO CCOc1ccc(C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3OC)cn1 ZINC000216958205 370191996 /nfs/dbraw/zinc/19/19/96/370191996.db2.gz BUGSPYWHIZEEON-FOLVSLTJSA-N 1 0 276.380 2.337 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)c1cc(C)n(C2CC2)c1C ZINC000161275067 277284814 /nfs/dbraw/zinc/28/48/14/277284814.db2.gz QRIQEWWUCSCJMK-CQSZACIVSA-N 1 0 275.396 2.264 50 70 CEIARO Cc1ccc2c(c1)O[C@H](C)CN2C(=O)C1CC[NH2+]CC1 ZINC000160773859 281080650 /nfs/dbraw/zinc/08/06/50/281080650.db2.gz BJVPKYDKLMKZMJ-GFCCVEGCSA-N 1 0 274.364 2.109 50 70 CEIARO Cc1cc(C(=O)N2CCC[C@@H]2C[NH3+])c(C)n1C(C)C ZINC000160193776 188459622 /nfs/dbraw/zinc/45/96/22/188459622.db2.gz ZFPFXXPJPMCABB-CYBMUJFWSA-N 1 0 263.385 2.249 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@H](c2ccccc2C)C[C@H]1C ZINC000161294103 367075452 /nfs/dbraw/zinc/07/54/52/367075452.db2.gz RMHVRTBOWQQXIN-NFAWXSAZSA-N 1 0 260.381 2.437 50 70 CEIARO Cc1ccnc(N2CCC[C@@H]2C[NH+]2CCCCC2)n1 ZINC000160440259 281455433 /nfs/dbraw/zinc/45/54/33/281455433.db2.gz QXODXVKJEPAOSH-CQSZACIVSA-N 1 0 260.385 2.240 50 70 CEIARO Fc1cnc(N2CCC[C@@H]2C[NH+]2CCCCC2)nc1 ZINC000160444161 283033024 /nfs/dbraw/zinc/03/30/24/283033024.db2.gz COAVKWUHMBGAFN-CYBMUJFWSA-N 1 0 264.348 2.070 50 70 CEIARO C[NH2+]C[C@@H]1CCCN1C(=O)/C=C/c1cc(C)ccc1OC ZINC000161313373 367077293 /nfs/dbraw/zinc/07/72/93/367077293.db2.gz CSNXZFAFUFHLOM-HEWZJLJBSA-N 1 0 288.391 2.227 50 70 CEIARO COC(CN1CC[NH+](C2CCC(C(C)C)CC2)CC1)OC ZINC000161497038 344464182 /nfs/dbraw/zinc/46/41/82/344464182.db2.gz GTPQBMBLVITSKD-UHFFFAOYSA-N 1 0 298.471 2.438 50 70 CEIARO COc1ccc(/C(C)=C/C(=O)N2CCC[C@@H]2C[NH3+])cc1 ZINC000160219323 366983954 /nfs/dbraw/zinc/98/39/54/366983954.db2.gz JXFJBXDVSUCQPA-IEZBTEQYSA-N 1 0 274.364 2.048 50 70 CEIARO COC(C[N@@H+]1CCCN(c2ccc(C)cc2)CC1)OC ZINC000160646001 367023691 /nfs/dbraw/zinc/02/36/91/367023691.db2.gz OQSWRQYMIHCGGW-UHFFFAOYSA-N 1 0 278.396 2.126 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)/C=C/c1cc(C)ccc1OC ZINC000161313245 367077097 /nfs/dbraw/zinc/07/70/97/367077097.db2.gz CSNXZFAFUFHLOM-LOWQCSRCSA-N 1 0 288.391 2.227 50 70 CEIARO CCCCOCC(=O)N1CCN(C)[C@H](c2ccccc2)C1 ZINC000217433208 370195494 /nfs/dbraw/zinc/19/54/94/370195494.db2.gz YYZSHDCPFNHOJI-INIZCTEOSA-N 1 0 290.407 2.318 50 70 CEIARO CCc1cc(C(=O)N2CCC[C@H]2C[NH3+])sc1C ZINC000160125551 162321653 /nfs/dbraw/zinc/32/16/53/162321653.db2.gz MNCROMUTMFRGTF-NSHDSACASA-N 1 0 252.383 2.182 50 70 CEIARO C[NH2+]C[C@H]1CCCN1C(=O)COCc1ccccc1Cl ZINC000161165445 290724904 /nfs/dbraw/zinc/72/49/04/290724904.db2.gz UZQBEXATGXQDGD-CYBMUJFWSA-N 1 0 296.798 2.067 50 70 CEIARO COc1ccccc1C[C@H](C)CC(=O)N1CCC[C@H]1C[NH3+] ZINC000160146352 366976377 /nfs/dbraw/zinc/97/63/77/366976377.db2.gz DWMFQZLYZKELJG-ZFWWWQNUSA-N 1 0 290.407 2.214 50 70 CEIARO O=C(CCC1CCCCC1)NCC1CC[NH+](CCO)CC1 ZINC000160631895 526406711 /nfs/dbraw/zinc/40/67/11/526406711.db2.gz OFEFOMPCEQUSBC-UHFFFAOYSA-N 1 0 296.455 2.167 50 70 CEIARO CC[C@H]([NH3+])C(=O)N1C[C@@H](c2ccccc2C)OC[C@@H]1C ZINC000161470466 367089468 /nfs/dbraw/zinc/08/94/68/367089468.db2.gz WCDSXEGDEWFLSD-QEJZJMRPSA-N 1 0 276.380 2.021 50 70 CEIARO Cc1c2cc(C)ccc2oc1C[N@H+]1CCN(C)[C@@H](CO)C1 ZINC000217526642 370197141 /nfs/dbraw/zinc/19/71/41/370197141.db2.gz YQDAWRLATXCCJL-CQSZACIVSA-N 1 0 288.391 2.158 50 70 CEIARO CCc1nn(C)c(Cl)c1C[N@H+]1C[C@H]2CC[C@@H](C1)[C@H]2OC ZINC000217983649 370202868 /nfs/dbraw/zinc/20/28/68/370202868.db2.gz XWBYZPJHYQOTNH-YABSGUDNSA-N 1 0 297.830 2.493 50 70 CEIARO Cc1c[nH+]ccc1NCCNC(=O)Cc1cccs1 ZINC000218087604 370204937 /nfs/dbraw/zinc/20/49/37/370204937.db2.gz GSCUZUVDVHMBQH-UHFFFAOYSA-N 1 0 275.377 2.222 50 70 CEIARO