smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH2+]C[C@@H]2C(F)(F)F)cc1 ZINC000220955281 344539122 /nfs/dbraw/zinc/53/91/22/344539122.db2.gz RVNFWTIZMUVBAD-LLVKDONJSA-N 0 0 260.259 2.036 40 10 CECBRN CC(=O)Nc1cccc2c1C(=O)c1cccc(N)c1C2=O ZINC000004522779 361319931 /nfs/dbraw/zinc/31/99/31/361319931.db2.gz FXYMBQQAXFHRGC-UHFFFAOYSA-N 0 0 280.283 2.003 40 10 CECBRN CCOc1ccc(NN=C2C(=O)N=C(N)N=C2N)cc1 ZINC000104125357 364679568 /nfs/dbraw/zinc/67/95/68/364679568.db2.gz QLVZKEZOATXCBJ-ZCXUNETKSA-N 0 0 274.284 2.161 40 10 CECBRN CN(C)c1ccc(CNCc2ccn(CCF)n2)cc1 ZINC000256054891 190005223 /nfs/dbraw/zinc/00/52/23/190005223.db2.gz YFGVTDJKGNRDFK-UHFFFAOYSA-N 0 0 276.359 2.208 40 10 CECBRN CC1(C)[C@H]2CC[C@]1(C(=O)Nc1ccccc1F)C(=O)C2=O ZINC000004727490 170006472 /nfs/dbraw/zinc/00/64/72/170006472.db2.gz HILYWRKYDBKMPL-XXFAHNHDSA-N 0 0 289.306 2.339 40 10 CECBRN Cc1n[nH]c(=S)n1NCc1ccc(N(C)C)cc1 ZINC000005926990 170156671 /nfs/dbraw/zinc/15/66/71/170156671.db2.gz VQPQLPJWPYDJQN-UHFFFAOYSA-N 0 0 263.370 2.059 40 10 CECBRN Cc1ccc2c(c1NC=O)C(=O)c1ccccc1C2=O ZINC000255188994 281136337 /nfs/dbraw/zinc/13/63/37/281136337.db2.gz MZKMBEJTDYFSOJ-UHFFFAOYSA-N 0 0 265.268 2.339 40 10 CECBRN O=C1NC(=S)NC1=Cc1ccc(N2CCCCC2)cc1 ZINC000000450574 361176109 /nfs/dbraw/zinc/17/61/09/361176109.db2.gz YMMQNGUEXVOSRM-JLHYYAGUSA-N 0 0 287.388 2.022 40 10 CECBRN O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O ZINC000015113824 361465493 /nfs/dbraw/zinc/46/54/93/361465493.db2.gz CNABJBYLQABXJR-UHFFFAOYSA-N 0 0 290.271 2.030 40 10 endogenous,in-man CECBRN Cc1cn(CCF)nc1NCc1ccc(O)cc1O ZINC000256052968 190004183 /nfs/dbraw/zinc/00/41/83/190004183.db2.gz PKAGLKMCLDDYMW-UHFFFAOYSA-N 0 0 265.288 2.184 40 10 CECBRN O=C1c2nc(-c3ccncc3)sc2C(=O)c2ncccc21 ZINC000255189778 285027431 /nfs/dbraw/zinc/02/74/31/285027431.db2.gz RZCQDPGGTGZEJD-UHFFFAOYSA-N 0 0 293.307 2.376 40 10 CECBRN CC1CCC(NC(=O)COc2ccc(N)cc2)CC1 ZINC000020155152 171038306 /nfs/dbraw/zinc/03/83/06/171038306.db2.gz KGMDOHFLNLUKDH-UHFFFAOYSA-N 0 0 262.353 2.343 40 10 CECBRN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]CCCO ZINC000020188189 171053703 /nfs/dbraw/zinc/05/37/03/171053703.db2.gz YWDMPRSRAXVNBU-UHFFFAOYSA-N 0 0 250.125 2.171 40 10 CECBRN CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(N)cc2)C1 ZINC000026896398 171502492 /nfs/dbraw/zinc/50/24/92/171502492.db2.gz RGAOLFMYUHHOIN-LBPRGKRZSA-N 0 0 277.368 2.372 40 10 CECBRN Cc1ccc(NN=C2C(=O)N=C(N)N=C2N)c(C)c1 ZINC000104125376 280755727 /nfs/dbraw/zinc/75/57/27/280755727.db2.gz IGDDMOCNBANJEW-ZCXUNETKSA-N 0 0 258.285 2.379 40 10 CECBRN Cc1cccc(/C=C2/SC(N3CCOCC3)=NC2=O)c1 ZINC000000573428 361187707 /nfs/dbraw/zinc/18/77/07/361187707.db2.gz YTZWRUMUTKKBMT-JLHYYAGUSA-N 0 0 288.372 2.298 40 10 CECBRN CC(=O)Nc1nc(-c2sc(N)nc2C)cs1 ZINC000011919414 361368222 /nfs/dbraw/zinc/36/82/22/361368222.db2.gz GKTUSGINNHEBKJ-UHFFFAOYSA-N 0 0 254.340 2.116 40 10 CECBRN NC(=O)c1ccc(NN=C2C(=O)C=C(N)C=C2N)cc1 ZINC000017920275 361512727 /nfs/dbraw/zinc/51/27/27/361512727.db2.gz GEXNLCNXZZYZPD-ISLYRVAYSA-N 0 0 271.280 2.071 40 10 CECBRN COc1cccc(CNC2=CC=CC3=NN=N[C@H]32)c1O ZINC000409418905 375521908 /nfs/dbraw/zinc/52/19/08/375521908.db2.gz GEYITVUIHUEMAZ-ZDUSSCGKSA-N 0 0 270.292 2.135 40 10 CECBRN C[C@@H]1CCC[C@@H](NC(=O)COc2ccc(N)cc2)C1 ZINC000020155154 171038270 /nfs/dbraw/zinc/03/82/70/171038270.db2.gz BGEKZLLVWQIYRS-DGCLKSJQSA-N 0 0 262.353 2.343 40 10 CECBRN CCN1CCc2cc(CN(C)Cc3nonc3C)ccc21 ZINC000072392145 176394020 /nfs/dbraw/zinc/39/40/20/176394020.db2.gz JSRWEMWJIOQUHO-UHFFFAOYSA-N 0 0 286.379 2.392 40 10 CECBRN CC(=O)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O ZINC000005160693 275493960 /nfs/dbraw/zinc/49/39/60/275493960.db2.gz VPZXLTVIBKOBRG-UHFFFAOYSA-N 0 0 281.267 2.126 40 10 CECBRN CON(C)C(=O)c1ccccc1Oc1ccc(N)cn1 ZINC000685937599 540319087 /nfs/dbraw/zinc/31/90/87/540319087.db2.gz LIFVACQNKJMAJJ-UHFFFAOYSA-N 0 0 273.292 2.090 40 10 CECBRN COc1ccc(NC(=O)Cc2ccc(N)cc2)cc1OC ZINC000019390517 361529594 /nfs/dbraw/zinc/52/95/94/361529594.db2.gz UPJMOJABAUIDDZ-UHFFFAOYSA-N 0 0 286.331 2.467 40 10 CECBRN Cc1cc(C)nc(NC=C2SC(=S)NC2=O)c1 ZINC000100999738 364553919 /nfs/dbraw/zinc/55/39/19/364553919.db2.gz RLTDBWJOOCYKSG-VMPITWQZSA-N 0 0 265.363 2.100 40 10 CECBRN O=C1CS[C@H](c2ccccc2O)N1c1nncs1 ZINC000001607993 296342242 /nfs/dbraw/zinc/34/22/42/296342242.db2.gz OMTCDTDGVLALPR-SNVBAGLBSA-N 0 0 279.346 2.022 40 10 CECBRN COC[C@H](O)Cn1ccnc1/N=N/c1ccccc1 ZINC000017748273 533118226 /nfs/dbraw/zinc/11/82/26/533118226.db2.gz PZKUHGODJAIVES-IUDBQGPFSA-N 0 0 260.297 2.306 40 10 CECBRN C[C@H]1CCC[C@@H](NC(=O)COc2ccc(N)cc2)C1 ZINC000020155156 171038308 /nfs/dbraw/zinc/03/83/08/171038308.db2.gz BGEKZLLVWQIYRS-WCQYABFASA-N 0 0 262.353 2.343 40 10 CECBRN C[C@H]1C[C@H](C)CN(S(=O)(=O)Cc2ccc(N)cc2)C1 ZINC000021804471 171326749 /nfs/dbraw/zinc/32/67/49/171326749.db2.gz NRWSPBARUKVJQD-RYUDHWBXSA-N 0 0 282.409 2.077 40 10 CECBRN O=C1CC2c3ccccc3C(O)(CC1=O)c1ccccc12 ZINC000001712219 304621706 /nfs/dbraw/zinc/62/17/06/304621706.db2.gz CXYJEMGYZFHWNP-UHFFFAOYSA-N 0 0 278.307 2.300 40 10 CECBRN CCN1C(=O)C(=Cc2ccc(N(C)C)cc2)NC1=S ZINC000039932842 343436738 /nfs/dbraw/zinc/43/67/38/343436738.db2.gz MQXMZUQVDUHYJJ-XFXZXTDPSA-N 0 0 275.377 2.241 40 10 CECBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccc(C)c1 ZINC000014406537 361457721 /nfs/dbraw/zinc/45/77/21/361457721.db2.gz FOEULHCTFGDTLS-LCYFTJDESA-N 0 0 271.316 2.297 40 10 CECBRN CCc1ccccc1NN=C1C(=O)N=C(N)N=C1N ZINC000016952211 361499985 /nfs/dbraw/zinc/49/99/85/361499985.db2.gz YJFVMUILKDWVHO-ISLYRVAYSA-N 0 0 258.285 2.324 40 10 CECBRN CCOC(=O)N/C=C1/C(C)=NN(c2ccc(C)cc2)C1=O ZINC000100922866 364552472 /nfs/dbraw/zinc/55/24/72/364552472.db2.gz FSEANWUDIMSABQ-LCYFTJDESA-N 0 0 287.319 2.348 40 10 CECBRN COC[C@H](O)Cn1ccnc1/N=N\c1ccccc1 ZINC000102911464 364617217 /nfs/dbraw/zinc/61/72/17/364617217.db2.gz PZKUHGODJAIVES-KXEGMRRWSA-N 0 0 260.297 2.306 40 10 CECBRN Cc1ccc(O)c(C2=NNC(=O)[C@@H]3CCCC[C@H]23)c1 ZINC000005542429 292163775 /nfs/dbraw/zinc/16/37/75/292163775.db2.gz LWAHYQACONHMBQ-WDEREUQCSA-N 0 0 258.321 2.341 40 10 CECBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccco1 ZINC000059489941 262389830 /nfs/dbraw/zinc/38/98/30/262389830.db2.gz ALOHHBNLCKNKOL-UHFFFAOYSA-N 0 0 262.261 2.423 40 10 CECBRN CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O ZINC000003901227 277044559 /nfs/dbraw/zinc/04/45/59/277044559.db2.gz ICVRBKCRXNVOJC-UHFFFAOYSA-N 0 0 252.273 2.086 40 10 CECBRN O=C1c2ccccc2C(=O)c2nc3ccccc3nc21 ZINC000032157261 280331811 /nfs/dbraw/zinc/33/18/11/280331811.db2.gz QDORCAFTCNTEPU-UHFFFAOYSA-N 0 0 260.252 2.405 40 10 CECBRN Cc1ccc(/N=N\c2c(N)nc(N)nc2N)cc1C ZINC000104094910 301484871 /nfs/dbraw/zinc/48/48/71/301484871.db2.gz GUZGCSYLBWURRL-HNENSFHCSA-N 0 0 257.301 2.255 40 10 CECBRN COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1O ZINC000001651145 361213386 /nfs/dbraw/zinc/21/33/86/361213386.db2.gz UKKCCABWWBKWOE-UHFFFAOYSA-N 0 0 289.287 2.202 40 10 CECBRN Cc1[nH]nc(-c2cccnc2)c1N=NN1CCOCC1 ZINC000001717986 361219734 /nfs/dbraw/zinc/21/97/34/361219734.db2.gz QEBPIWMCHIBUSB-ISLYRVAYSA-N 0 0 272.312 2.111 40 10 CECBRN Cc1ccc(NN=C2C(=O)N=C(N)N=C2N)cc1C ZINC000104090985 364675366 /nfs/dbraw/zinc/67/53/66/364675366.db2.gz FCHDBYLTKFQLQO-ZCXUNETKSA-N 0 0 258.285 2.379 40 10 CECBRN O=C1N=C(N2CCOCC2)S/C1=C/C=C/c1ccco1 ZINC000005371069 296355018 /nfs/dbraw/zinc/35/50/18/296355018.db2.gz HWHISGAQJVTBAO-MPQOSVQESA-N 0 0 290.344 2.138 40 10 CECBRN CN(CCN(C)c1ccc(N)cc1)c1ccc(N)cc1 ZINC000004880458 170035723 /nfs/dbraw/zinc/03/57/23/170035723.db2.gz QEDHNSAOECJYDI-UHFFFAOYSA-N 0 0 270.380 2.424 40 10 CECBRN CN(C)c1ccc([C@@H]([NH3+])CC(=O)[O-])c2ccccc21 ZINC000044216330 333207889 /nfs/dbraw/zinc/20/78/89/333207889.db2.gz FCNYTXHQHPRBFQ-ZDUSSCGKSA-N 0 0 258.321 2.380 40 10 CECBRN CCN(CC)c1ccc([C@H]2CC(=O)Nc3ncnn32)cc1 ZINC000006205392 343356014 /nfs/dbraw/zinc/35/60/14/343356014.db2.gz LRZGQHYDQQUAEW-CYBMUJFWSA-N 0 0 285.351 2.056 40 10 CECBRN Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)[nH]1 ZINC000033675757 343417860 /nfs/dbraw/zinc/41/78/60/343417860.db2.gz XDJNQHRQZWBUHN-ZROIWOOFSA-N 0 0 281.315 2.093 40 10 CECBRN COC(=O)C[C@@H]1SC(=S)N(C2CCCCC2)C1=O ZINC000219781405 291133725 /nfs/dbraw/zinc/13/37/25/291133725.db2.gz KKHIXKQBOVIBOT-VIFPVBQESA-N 0 0 287.406 2.111 40 10 CECBRN CCOC(=O)C1=C[C@H](C(C)=O)N(C)c2ccc(OC)cc21 ZINC000001686439 361217219 /nfs/dbraw/zinc/21/72/19/361217219.db2.gz GKQALZJBOVBUMI-OAHLLOKOSA-N 0 0 289.331 2.049 40 10 CECBRN O=C1NC(=S)NC1=Cc1ccc(N2CCCCC2)cc1 ZINC000002998490 361261376 /nfs/dbraw/zinc/26/13/76/361261376.db2.gz YMMQNGUEXVOSRM-RAXLEYEMSA-N 0 0 287.388 2.022 40 10 CECBRN CCCCCC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000016637793 361494143 /nfs/dbraw/zinc/49/41/43/361494143.db2.gz RMSIXHVDURXRJR-UHFFFAOYSA-N 0 0 273.336 2.433 40 10 CECBRN C[NH+](C)Cc1c(O)ccc(C(=O)c2ccccc2)c1[O-] ZINC000019593594 361545299 /nfs/dbraw/zinc/54/52/99/361545299.db2.gz AFDKQAITJBJNAJ-UHFFFAOYSA-N 0 0 271.316 2.390 40 10 CECBRN C=CC(=O)Nc1cc(=O)n(-c2cc(Cl)ccc2Cl)[nH]1 ZINC000097056101 364436452 /nfs/dbraw/zinc/43/64/52/364436452.db2.gz YPVHVUHFWZKIPC-UHFFFAOYSA-N 0 0 298.129 2.346 40 10 CECBRN COc1cccc(OC(=O)Cc2ccc(N)cc2)c1 ZINC000225395992 370291906 /nfs/dbraw/zinc/29/19/06/370291906.db2.gz UTAXWPKWRCBZDF-UHFFFAOYSA-N 0 0 257.289 2.426 40 10 CECBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1sccc1C ZINC000408892172 395302852 /nfs/dbraw/zinc/30/28/52/395302852.db2.gz GWYXWLQUALFZOM-YFHOEESVSA-N 0 0 277.345 2.359 40 10 CECBRN CCN1C(=O)C(=CC2CCCCC2)C(=O)N(CC)C1=S ZINC000006757835 170241347 /nfs/dbraw/zinc/24/13/47/170241347.db2.gz JPGJPDNXCMOIDA-UHFFFAOYSA-N 0 0 294.420 2.489 40 10 CECBRN CNc1cccc2c1C(=O)c1cccc(N)c1C2=O ZINC000004522778 277044466 /nfs/dbraw/zinc/04/44/66/277044466.db2.gz HDCOHGVOAJNSRH-UHFFFAOYSA-N 0 0 252.273 2.086 40 10 CECBRN Cc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]c1=O ZINC000016957978 282014245 /nfs/dbraw/zinc/01/42/45/282014245.db2.gz CHJRTDIKLLMQPI-UHFFFAOYSA-N 0 0 290.278 2.007 40 10 CECBRN CC(=O)Nc1ccc(NC=C2SC(=S)NC2=O)cc1 ZINC000584906310 345005187 /nfs/dbraw/zinc/00/51/87/345005187.db2.gz ZBMFBJMPTRFKNS-POHAHGRESA-N 0 0 293.373 2.046 40 10 CECBRN NC1=C[C@H]2C(=O)c3ccccc3C(=O)C2=CC1Cl ZINC000100931615 283408938 /nfs/dbraw/zinc/40/89/38/283408938.db2.gz FCZJZHVSNXRBQA-NXEZZACHSA-N 0 0 259.692 2.277 40 10 CECBRN NC1=CC(=NNc2ccc(S(N)(=O)=O)cc2)C(=O)C=C1 ZINC000017993717 361512393 /nfs/dbraw/zinc/51/23/93/361512393.db2.gz UJRDNWBTCMPAQW-FOCLMDBBSA-N 0 0 292.320 2.037 40 10 CECBRN COc1cccc(NC(=O)COc2ccc(N)cc2)c1 ZINC000019395399 361531272 /nfs/dbraw/zinc/53/12/72/361531272.db2.gz IOFZFWMNBBLOKU-UHFFFAOYSA-N 0 0 272.304 2.295 40 10 CECBRN COC(=O)c1ccc(OC)c(-n2c(C)cc(CO)c2C)c1 ZINC000223718350 370270663 /nfs/dbraw/zinc/27/06/63/370270663.db2.gz QIVCWXUXSUSKSJ-UHFFFAOYSA-N 0 0 289.331 2.382 40 10 CECBRN CC(=O)NC1=NC(=O)/C(=C/c2cccc(C)c2)S1 ZINC000408752679 400566531 /nfs/dbraw/zinc/56/65/31/400566531.db2.gz JGBPBVMFRFUNAH-XFFZJAGNSA-N 0 0 260.318 2.101 40 10 CECBRN CC1(C)OC(=O)/C(=C\c2ccccc2Cl)[C@H](O)O1 ZINC000005415427 170096564 /nfs/dbraw/zinc/09/65/64/170096564.db2.gz HQEMUZPNZGMBNB-GXMKHXEJSA-N 0 0 268.696 2.351 40 10 CECBRN CCN(CC)c1ccc(CNN2C(=S)N=NC2C)cc1 ZINC000007365379 170279241 /nfs/dbraw/zinc/27/92/41/170279241.db2.gz UDLPYGPPMSUNJL-UHFFFAOYSA-N 0 0 291.424 2.465 40 10 CECBRN COC(C)(C)CCOC(=O)Cc1ccc(N)cc1 ZINC000020154907 171038489 /nfs/dbraw/zinc/03/84/89/171038489.db2.gz WWRFFDQRTFJAOV-UHFFFAOYSA-N 0 0 251.326 2.170 40 10 CECBRN Cc1cccc(NC=C2SC(=S)NC2=O)c1 ZINC000584906213 345005141 /nfs/dbraw/zinc/00/51/41/345005141.db2.gz CVFKOHJQVDKGAH-TWGQIWQCSA-N 0 0 250.348 2.396 40 10 CECBRN Cc1ccc(NN=C2C(=O)N=C(N)N=C2N)cc1C ZINC000018057723 361513901 /nfs/dbraw/zinc/51/39/01/361513901.db2.gz FCHDBYLTKFQLQO-ISLYRVAYSA-N 0 0 258.285 2.379 40 10 CECBRN COC(=O)C(=NNc1ccccc1)[C@H](O)C(F)(F)F ZINC000100388531 364545654 /nfs/dbraw/zinc/54/56/54/364545654.db2.gz ACJPJWZAYJWGEC-PZECWHKWSA-N 0 0 276.214 2.235 40 10 CECBRN Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1C(C)C ZINC000409189216 375519836 /nfs/dbraw/zinc/51/98/36/375519836.db2.gz MWCZOOPXOBACKS-KPKJPENVSA-N 0 0 261.325 2.208 40 10 CECBRN Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1C ZINC000409124330 291631181 /nfs/dbraw/zinc/63/11/81/291631181.db2.gz BBRVGJMZAWKURP-POHAHGRESA-N 0 0 266.391 2.473 40 10 CECBRN CC1=NN(C)C(=O)C1=C1CC(=O)N(c2ccccc2)N=C1C ZINC000016694168 275925632 /nfs/dbraw/zinc/92/56/32/275925632.db2.gz QJIWANUJNQMYPV-SQFISAMPSA-N 0 0 296.330 2.426 40 10 CECBRN Nc1ccc(OCc2nc(-c3cccnc3)n[nH]2)cc1 ZINC000062719556 527497599 /nfs/dbraw/zinc/49/75/99/527497599.db2.gz JFXQTKIQRVCTDB-UHFFFAOYSA-N 0 0 267.292 2.028 40 10 CECBRN C[C@@H](Oc1ccc(N)cc1)C(=O)Oc1ccc(N)cc1 ZINC000220405359 344538685 /nfs/dbraw/zinc/53/86/85/344538685.db2.gz QVXNYHKMMDVWOA-SNVBAGLBSA-N 0 0 272.304 2.224 40 10 CECBRN CCCCN(C)N=Nc1c(C(N)=O)[nH]nc1C(C)C ZINC000104119248 394717664 /nfs/dbraw/zinc/71/76/64/394717664.db2.gz WRQRQDVUQXVVMO-MSUUIHNZSA-N 0 0 266.349 2.363 40 10 CECBRN CCn1ccc(CNCc2ccc(N(C)C)cc2)n1 ZINC000020351144 171156216 /nfs/dbraw/zinc/15/62/16/171156216.db2.gz LXSPDYQJLPOPMT-UHFFFAOYSA-N 0 0 258.369 2.259 40 10 CECBRN Cc1c(/C=C2\C(=O)NN=C2C)c2ccccc2n1C ZINC000096836111 364425057 /nfs/dbraw/zinc/42/50/57/364425057.db2.gz NHATXVPCEOZNHI-WQLSENKSSA-N 0 0 253.305 2.376 40 10 CECBRN Cc1[nH]c(=S)n(N)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000068602333 394582343 /nfs/dbraw/zinc/58/23/43/394582343.db2.gz QGAKLEAAOGRIQA-HOBGCTPMSA-N 0 0 295.755 2.254 40 10 CECBRN C[C@H]1C[C@H](C)CN(C(=O)COc2ccc(N)cc2)C1 ZINC000020155128 171038127 /nfs/dbraw/zinc/03/81/27/171038127.db2.gz GTACLQJOSMWOEY-RYUDHWBXSA-N 0 0 262.353 2.152 40 10 CECBRN C[C@H](Oc1ccc(N)cc1)C(=O)Oc1ccc(N)cc1 ZINC000220405291 344538522 /nfs/dbraw/zinc/53/85/22/344538522.db2.gz QVXNYHKMMDVWOA-JTQLQIEISA-N 0 0 272.304 2.224 40 10 CECBRN NC(=O)c1[nH]c(N=Nc2ccc(Cl)cc2)nc1N ZINC000104203391 364685634 /nfs/dbraw/zinc/68/56/34/364685634.db2.gz REKBNQGJBOPNQE-MSUUIHNZSA-N 0 0 264.676 2.160 40 10 CECBRN 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CECBRN NN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000001469650 279660142 /nfs/dbraw/zinc/66/01/42/279660142.db2.gz DZXYUCKCCCAHFL-DAAQNPAKSA-N 0 0 262.359 2.318 40 10 CECBRN Nc1nc2c(c(-c3cccnc3)n1)CN(c1ccccc1)C2 ZINC000536558969 330365823 /nfs/dbraw/zinc/36/58/23/330365823.db2.gz QYKGGSNOOIYOBV-UHFFFAOYSA-N 0 0 289.342 2.471 40 10 CECBRN Cc1ccc(NC=C2SC(=S)NC2=O)cc1 ZINC000109798593 344267280 /nfs/dbraw/zinc/26/72/80/344267280.db2.gz RVBSMFZUOMVPHP-TWGQIWQCSA-N 0 0 250.348 2.396 40 10 CECBRN CCOc1ccc(C=C2SC(=S)NC2=O)c(O)c1 ZINC000013476295 361429546 /nfs/dbraw/zinc/42/95/46/361429546.db2.gz PAUVHHXQIMCUBA-YHYXMXQVSA-N 0 0 281.358 2.280 40 10 CECBRN Nc1ccc(Cc2nc(-c3cccnc3)no2)cc1 ZINC000019772025 361551885 /nfs/dbraw/zinc/55/18/85/361551885.db2.gz BXDBQEJVHGENGC-UHFFFAOYSA-N 0 0 252.277 2.305 40 10 CECBRN Nc1ccc(CS(=O)(=O)NC2CCCCC2)cc1 ZINC000021058109 171296509 /nfs/dbraw/zinc/29/65/09/171296509.db2.gz RRCHHBZKAZOKCL-UHFFFAOYSA-N 0 0 268.382 2.021 40 10 CECBRN Cc1cc(C)cc(NN=C2C(=O)N=C(N)N=C2N)c1 ZINC000017994726 280414173 /nfs/dbraw/zinc/41/41/73/280414173.db2.gz CQTURGICWVXBHT-ZCXUNETKSA-N 0 0 258.285 2.379 40 10 CECBRN CCOC(C[N@H+](C)Cc1ccccc1O)OCC ZINC000124946006 187162382 /nfs/dbraw/zinc/16/23/82/187162382.db2.gz XBXQSPMMYFRAOZ-UHFFFAOYSA-N 0 0 253.342 2.223 40 10 CECBRN COC(=O)c1ccccc1NCc1cc(O)ccc1O ZINC000001634411 361212979 /nfs/dbraw/zinc/21/29/79/361212979.db2.gz HOYMVLYORHKZIY-UHFFFAOYSA-N 0 0 273.288 2.497 40 10 CECBRN CN(Cc1ccccc1)C(=O)Cc1ccc(N)cc1 ZINC000019271469 170767335 /nfs/dbraw/zinc/76/73/35/170767335.db2.gz WCOWHKZCDFRDPU-UHFFFAOYSA-N 0 0 254.333 2.470 40 10 CECBRN COC(C)(C)CCOC(=O)COc1ccc(N)cc1 ZINC000020155096 171038520 /nfs/dbraw/zinc/03/85/20/171038520.db2.gz JWCVEAAUAPWUKX-UHFFFAOYSA-N 0 0 267.325 2.006 40 10 CECBRN COc1cc(C=O)cc(C[N@@H+]2CCC[C@H](C)C2)c1[O-] ZINC000216834883 262341249 /nfs/dbraw/zinc/34/12/49/262341249.db2.gz XQSANAFMVGSGBP-NSHDSACASA-N 0 0 263.337 2.445 40 10 CECBRN Cc1cccc(/C=C2/SC(=S)N(C)C2=O)n1 ZINC000113834900 534574523 /nfs/dbraw/zinc/57/45/23/534574523.db2.gz IXRQRPTWMQLNIO-RMKNXTFCSA-N 0 0 250.348 2.221 40 10 CECBRN COc1cc(Cl)c(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000045957698 362171033 /nfs/dbraw/zinc/17/10/33/362171033.db2.gz AZPYAPSUNTZLOV-UHFFFAOYSA-N 0 0 272.688 2.093 40 10 CECBRN CSCC[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000062718015 362721534 /nfs/dbraw/zinc/72/15/34/362721534.db2.gz HFXHKWAXMRNPHG-CYBMUJFWSA-N 0 0 282.409 2.049 40 10 CECBRN COc1ccc(N2CCN(Cc3ccnc(C)n3)CC2)cc1 ZINC000072397389 363132516 /nfs/dbraw/zinc/13/25/16/363132516.db2.gz KSFZUSANVVPSQY-UHFFFAOYSA-N 0 0 298.390 2.116 40 10 CECBRN CC(=S)N/C=C1/C(=O)N(c2ccccc2)N=C1C ZINC000017223470 361507592 /nfs/dbraw/zinc/50/75/92/361507592.db2.gz PXTATLNVJUQHJX-XYOKQWHBSA-N 0 0 259.334 2.230 40 10 CECBRN CS(=O)(=O)N(Cc1ccc(N)cc1)c1cccc(F)c1 ZINC000225403599 370292477 /nfs/dbraw/zinc/29/24/77/370292477.db2.gz RTQWUUKCNQVMRN-UHFFFAOYSA-N 0 0 294.351 2.374 40 10 CECBRN O=C1N=C(NCCCO)SC1=CC=Cc1ccccc1 ZINC000256055682 190006216 /nfs/dbraw/zinc/00/62/16/190006216.db2.gz PMQVTIVAQGQSEZ-NQDIDUCKSA-N 0 0 288.372 2.185 40 10 CECBRN O=c1cc(N=Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1 ZINC000100368447 285216597 /nfs/dbraw/zinc/21/65/97/285216597.db2.gz VTVWKVYGAZNCRN-PFONDFGASA-N 0 0 250.645 2.132 40 10 CECBRN O=C1CS[C@@H](c2ccccc2O)N1c1nncs1 ZINC000005759176 170137936 /nfs/dbraw/zinc/13/79/36/170137936.db2.gz OMTCDTDGVLALPR-JTQLQIEISA-N 0 0 279.346 2.022 40 10 CECBRN NC1=NC(=O)C(=Cc2ccnc3ccccc23)S1 ZINC000017299675 279618284 /nfs/dbraw/zinc/61/82/84/279618284.db2.gz MBHBIJDGRZJPJU-XFFZJAGNSA-N 0 0 255.302 2.164 40 10 CECBRN CCCNC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000047676230 326960392 /nfs/dbraw/zinc/96/03/92/326960392.db2.gz VRVVUSXEOLIYAM-UHFFFAOYSA-N 0 0 261.369 2.496 40 10 CECBRN Nc1ccc(OCc2nnc(-c3cccc(N)c3)[nH]2)cc1 ZINC000062719588 527497122 /nfs/dbraw/zinc/49/71/22/527497122.db2.gz XHKBSCMLNWHHNB-UHFFFAOYSA-N 0 0 281.319 2.215 40 10 CECBRN COc1cccc(NC=C2SC(=S)NC2=O)c1 ZINC000584906239 345005228 /nfs/dbraw/zinc/00/52/28/345005228.db2.gz ITOHTJQYIZVFBT-TWGQIWQCSA-N 0 0 266.347 2.096 40 10 CECBRN Cc1[nH]nc(-c2cccnc2)c1N=NN1CCOCC1 ZINC000016932203 361499196 /nfs/dbraw/zinc/49/91/96/361499196.db2.gz QEBPIWMCHIBUSB-ZCXUNETKSA-N 0 0 272.312 2.111 40 10 CECBRN CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccco1 ZINC000100807845 364550756 /nfs/dbraw/zinc/55/07/56/364550756.db2.gz IYHBAPMFSNXVAJ-UKTHLTGXSA-N 0 0 296.282 2.427 40 10 CECBRN Cc1nc(C=S(C)(C)=O)cc(C2CCCC2)n1 ZINC000218794883 370213041 /nfs/dbraw/zinc/21/30/41/370213041.db2.gz LYUYXVKGYKEZLU-UHFFFAOYSA-N 0 0 252.383 2.137 40 10 CECBRN Cc1nn(Cc2ccccc2)c(C)c1/C=C1/C(=O)NN=C1C ZINC000408996561 375518923 /nfs/dbraw/zinc/51/89/23/375518923.db2.gz IUAOZBGUNTXTIL-SXGWCWSVSA-N 0 0 294.358 2.437 40 10 CECBRN O=C1c2nnn(-c3ccccc3)c2C(=O)c2ccccc21 ZINC000001628353 285028127 /nfs/dbraw/zinc/02/81/27/285028127.db2.gz KXGSYSDSQRXROA-UHFFFAOYSA-N 0 0 275.267 2.043 40 10 CECBRN NN[C@@H](c1ccccc1)c1ccc(N2CCOCC2)cc1 ZINC000228933768 394477147 /nfs/dbraw/zinc/47/71/47/394477147.db2.gz BNSVQBMXLLJRQJ-KRWDZBQOSA-N 0 0 283.375 2.076 40 10 CECBRN OCc1cc(O)c(O)c(Br)c1Br ZINC000002566077 296559089 /nfs/dbraw/zinc/55/90/89/296559089.db2.gz GKZCMEUEEFOXIJ-UHFFFAOYSA-N 0 0 297.930 2.115 40 10 in-vitro CECBRN CN1C(=O)/C(=C\c2ccco2)C(=O)N(c2ccccc2)C1=O ZINC000059138879 262387035 /nfs/dbraw/zinc/38/70/35/262387035.db2.gz FULPSRAVXAHIIJ-JLHYYAGUSA-N 0 0 296.282 2.288 40 10 CECBRN CC/C(C)=C1\C(=O)NN(c2ccc(C)c(C)c2)C1=O ZINC000000328668 361161432 /nfs/dbraw/zinc/16/14/32/361161432.db2.gz RNOURMYWFWZBHK-UKTHLTGXSA-N 0 0 258.321 2.408 40 10 CECBRN COc1ccc(NC=C2SC(=S)NC2=O)cc1 ZINC000012139100 361374431 /nfs/dbraw/zinc/37/44/31/361374431.db2.gz DONOKTNUFBPKIT-TWGQIWQCSA-N 0 0 266.347 2.096 40 10 CECBRN CCOC(=O)c1ccc(Br)c(O)c1O ZINC000098179116 364536939 /nfs/dbraw/zinc/53/69/39/364536939.db2.gz PSZXIAXXYJBWNW-UHFFFAOYSA-N 0 0 261.071 2.037 40 10 CECBRN COC(=O)C(=NNc1ccccc1)[C@H](O)C(F)(F)F ZINC000100388528 364545592 /nfs/dbraw/zinc/54/55/92/364545592.db2.gz ACJPJWZAYJWGEC-BIULCZSVSA-N 0 0 276.214 2.235 40 10 CECBRN NC1=CC(=NNc2ccc(S(N)(=O)=O)cc2)C(=O)C=C1 ZINC000104318416 364692127 /nfs/dbraw/zinc/69/21/27/364692127.db2.gz UJRDNWBTCMPAQW-NXVVXOECSA-N 0 0 292.320 2.037 40 10 CECBRN C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N)cc1 ZINC000020155129 171038284 /nfs/dbraw/zinc/03/82/84/171038284.db2.gz UPQPDHDPXWXOBW-VXGBXAGGSA-N 0 0 262.353 2.437 40 10 CECBRN CC1(C)OC(=O)C(=Cc2cccc(F)c2)C(=O)O1 ZINC000001624803 278409209 /nfs/dbraw/zinc/40/92/09/278409209.db2.gz ZIOFMTAMKDOTKX-UHFFFAOYSA-N 0 0 250.225 2.045 40 10 CECBRN O=C1N=C(N2CCCC2)S/C1=C\c1ccccn1 ZINC000005590417 280276834 /nfs/dbraw/zinc/27/68/34/280276834.db2.gz ZJELNYXDZPZQGG-LUAWRHEFSA-N 0 0 259.334 2.148 40 10 CECBRN O=CNc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004748410 280333478 /nfs/dbraw/zinc/33/34/78/280333478.db2.gz PCWYOCSEPDZANF-UHFFFAOYSA-N 0 0 251.241 2.030 40 10 CECBRN COc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000216766059 295156653 /nfs/dbraw/zinc/15/66/53/295156653.db2.gz JNFDTHXSNGFMBV-AOOOYVTPSA-N 0 0 266.297 2.217 40 10 CECBRN Oc1ccccc1CNc1cnn(CC(F)F)c1 ZINC000121713209 365606315 /nfs/dbraw/zinc/60/63/15/365606315.db2.gz BZZTZCPZKGXCJX-UHFFFAOYSA-N 0 0 253.252 2.466 40 10 CECBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccc(F)c1 ZINC000000573212 361188034 /nfs/dbraw/zinc/18/80/34/361188034.db2.gz VBJHFJLZLRRYFL-WQLSENKSSA-N 0 0 275.279 2.128 40 10 CECBRN CCC(=O)c1ccc(N=Nc2c(N)nc(N)nc2N)cc1 ZINC000104091015 364675597 /nfs/dbraw/zinc/67/55/97/364675597.db2.gz FAIRSUPDYBJXBG-VXPUYCOJSA-N 0 0 285.311 2.231 40 10 CECBRN COc1cccc(NC(=O)Cc2ccc(N)cc2)c1 ZINC000020185798 171049290 /nfs/dbraw/zinc/04/92/90/171049290.db2.gz PHOPOGGTQJAJQD-UHFFFAOYSA-N 0 0 256.305 2.459 40 10 CECBRN COc1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1 ZINC000045886690 277389209 /nfs/dbraw/zinc/38/92/09/277389209.db2.gz OKKZYQXEKLJFCH-UHFFFAOYSA-N 0 0 267.241 2.112 40 10 CECBRN Nc1ccc(OCc2nc(-c3ccncc3)n[nH]2)cc1 ZINC000062719559 527497366 /nfs/dbraw/zinc/49/73/66/527497366.db2.gz KBSHCGUGTPHYBW-UHFFFAOYSA-N 0 0 267.292 2.028 40 10 CECBRN CCc1ccc(NC2(O)C(=O)c3ccccc3C2=O)cc1 ZINC000039372288 361988567 /nfs/dbraw/zinc/98/85/67/361988567.db2.gz VHLFKQCPTSILCP-UHFFFAOYSA-N 0 0 281.311 2.429 40 10 CECBRN CCCCOC(=O)c1n[nH]c(C)c1N=NN(C)C ZINC000018120931 361514825 /nfs/dbraw/zinc/51/48/25/361514825.db2.gz INJJVQTUPKEDHI-CCEZHUSRSA-N 0 0 253.306 2.235 40 10 CECBRN CCOC(=O)Cc1nnc2ccc(C(F)(F)F)cc2n1 ZINC000016682902 361495515 /nfs/dbraw/zinc/49/55/15/361495515.db2.gz XJWNKVWEPIBKDE-UHFFFAOYSA-N 0 0 285.225 2.149 40 10 CECBRN Cc1ccc(C)c(NN=C2C(=O)N=C(N)N=C2N)c1 ZINC000104125401 364679684 /nfs/dbraw/zinc/67/96/84/364679684.db2.gz SCKBPEYCHYMIKO-ZCXUNETKSA-N 0 0 258.285 2.379 40 10 CECBRN O=C1c2cccnc2C(=O)c2c(O)c3ccccc3c(O)c21 ZINC000103979760 285026718 /nfs/dbraw/zinc/02/67/18/285026718.db2.gz RJBNYPKWJNBAAQ-UHFFFAOYSA-N 0 0 291.262 2.421 40 10 CECBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1cccnc1 ZINC000058865785 394566462 /nfs/dbraw/zinc/56/64/62/394566462.db2.gz TUPNXMAXJVNLLA-UHFFFAOYSA-N 0 0 273.288 2.225 40 10 CECBRN CC1(C)OC(=O)/C(=C\c2ccccc2Cl)[C@@H](O)O1 ZINC000005415391 170096504 /nfs/dbraw/zinc/09/65/04/170096504.db2.gz HQEMUZPNZGMBNB-DVBBHNHCSA-N 0 0 268.696 2.351 40 10 CECBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccco1 ZINC000059566427 262389806 /nfs/dbraw/zinc/38/98/06/262389806.db2.gz MXXNYXYVBSBUQL-WQLSENKSSA-N 0 0 275.304 2.361 40 10 CECBRN COc1cc(Cl)c(N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000045886100 277378628 /nfs/dbraw/zinc/37/86/28/277378628.db2.gz PDTUBWLJWOUOEM-UHFFFAOYSA-N 0 0 285.731 2.009 40 10 CECBRN CC(=O)N1c2cc(/N=N/N(C)C)ccc2NC(=O)C[C@H]1C ZINC000005822950 278076019 /nfs/dbraw/zinc/07/60/19/278076019.db2.gz XCTVTCKRJJTLHD-KAYFXNEYSA-N 0 0 289.339 2.331 40 10 CECBRN NNS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1 ZINC000018140342 295279769 /nfs/dbraw/zinc/27/97/69/295279769.db2.gz RNJKCWOGTITGAH-CCEZHUSRSA-N 0 0 276.321 2.254 40 10 CECBRN Nc1ccc(OCc2noc(C(F)(F)F)n2)cc1 ZINC000226104518 189769706 /nfs/dbraw/zinc/76/97/06/189769706.db2.gz MYNCHAXBKGNAHH-UHFFFAOYSA-N 0 0 259.187 2.250 40 10 CECBRN O=C1c2cccc(O)c2C(=O)c2nc3ccccc3nc21 ZINC000066091791 285017289 /nfs/dbraw/zinc/01/72/89/285017289.db2.gz WBLICCUHMBGUCI-UHFFFAOYSA-N 0 0 276.251 2.111 40 10 CECBRN Cn1cccc1/C=C1\SC(N2CCCCC2)=NC1=O ZINC000005274801 294374677 /nfs/dbraw/zinc/37/46/77/294374677.db2.gz OBDFYVWNWGXDMH-BENRWUELSA-N 0 0 275.377 2.481 40 10 CECBRN COc1c(C=C2SC(=S)NC2=O)cccc1[N+](=O)[O-] ZINC000408718423 538776278 /nfs/dbraw/zinc/77/62/78/538776278.db2.gz NRTICSIVFWNEEH-VMPITWQZSA-N 0 0 296.329 2.092 40 10 CECBRN Cc1[nH]nc(C(F)(F)F)c1N=NN1CCOCC1 ZINC000095548124 185008169 /nfs/dbraw/zinc/00/81/69/185008169.db2.gz ZCMKKFLZOGVHPV-JQIJEIRASA-N 0 0 263.223 2.068 40 10 CECBRN CC(=O)O[C@@H]1C=CC[C@H]2C(=O)c3ccccc3C(=O)[C@H]12 ZINC000138595676 344390831 /nfs/dbraw/zinc/39/08/31/344390831.db2.gz PDHNFPLKSCJFCX-MCIONIFRSA-N 0 0 270.284 2.190 40 10 CECBRN CC(C=C1SC(NCCO)=NC1=O)=Cc1ccccc1 ZINC000256055304 190005778 /nfs/dbraw/zinc/00/57/78/190005778.db2.gz BFKWRBDWPUBHRO-VYXXYXFFSA-N 0 0 288.372 2.185 40 10 CECBRN CC(=O)NN1C(=O)/C(=C\C=C\c2ccco2)SC1=S ZINC000005552723 394458401 /nfs/dbraw/zinc/45/84/01/394458401.db2.gz ALGWADYHFTXYCZ-QKZJIALXSA-N 0 0 294.357 2.088 40 10 CECBRN COc1ccccc1C=C1C(=O)OC2(CCCC2)OC1=O ZINC000058865976 394566388 /nfs/dbraw/zinc/56/63/88/394566388.db2.gz PBKHONHZDRZEFD-UHFFFAOYSA-N 0 0 288.299 2.449 40 10 CECBRN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccccc1O ZINC000005945935 170160599 /nfs/dbraw/zinc/16/05/99/170160599.db2.gz LAUCINACQSMCKH-UHFFFAOYSA-N 0 0 274.272 2.146 40 10 CECBRN Nc1ccc(N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1 ZINC000056895843 362564239 /nfs/dbraw/zinc/56/42/39/362564239.db2.gz JWWKHJDBUXNPRY-QWHCGFSZSA-N 0 0 281.359 2.054 40 10 CECBRN NC1=C[C@@H]2C(=O)c3ccccc3C(=O)C2=CC1Cl ZINC000100931617 364553125 /nfs/dbraw/zinc/55/31/25/364553125.db2.gz FCZJZHVSNXRBQA-ZJUUUORDSA-N 0 0 259.692 2.277 40 10 CECBRN O=C1NC(=S)S/C1=C\c1cc2ccccc2oc1=O ZINC000409334759 284867803 /nfs/dbraw/zinc/86/78/03/284867803.db2.gz WAKHIZDLGSRMBX-POHAHGRESA-N 0 0 289.337 2.282 40 10 CECBRN O=C1c2ccccc2C(=O)c2c3c(ccc21)OCO3 ZINC000004098686 285022649 /nfs/dbraw/zinc/02/26/49/285022649.db2.gz YBXYYSSRAZPEGN-UHFFFAOYSA-N 0 0 252.225 2.191 40 10 in-vitro CECBRN CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(N)cc2)C1 ZINC000026896396 171502253 /nfs/dbraw/zinc/50/22/53/171502253.db2.gz RGAOLFMYUHHOIN-GFCCVEGCSA-N 0 0 277.368 2.372 40 10 CECBRN CC(=O)N1c2cc(/N=N/N(C)C)ccc2NC(=O)C[C@@H]1C ZINC000001649531 277021489 /nfs/dbraw/zinc/02/14/89/277021489.db2.gz XCTVTCKRJJTLHD-DKIZVAMUSA-N 0 0 289.339 2.331 40 10 CECBRN CC(=O)N1c2cc(/N=N\N(C)C)ccc2NC(=O)C[C@H]1C ZINC000104316224 278075886 /nfs/dbraw/zinc/07/58/86/278075886.db2.gz XCTVTCKRJJTLHD-JMMWODOGSA-N 0 0 289.339 2.331 40 10 CECBRN CC(=O)N1c2cc(/N=N\N(C)C)ccc2NC(=O)C[C@@H]1C ZINC000104316230 278076060 /nfs/dbraw/zinc/07/60/60/278076060.db2.gz XCTVTCKRJJTLHD-AIJOWTBBSA-N 0 0 289.339 2.331 40 10 CECBRN CC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)(C(C)=O)C(C)=O ZINC000104217419 526387507 /nfs/dbraw/zinc/38/75/07/526387507.db2.gz BBOXJQJKGNXZJE-PFONDFGASA-N 0 0 291.263 2.184 40 10 CECBRN Cc1ccccc1NC=C1SC(=S)NC1=O ZINC000584906295 345005201 /nfs/dbraw/zinc/00/52/01/345005201.db2.gz WLAADCJOYYPQIV-TWGQIWQCSA-N 0 0 250.348 2.396 40 10 CECBRN C[NH+](C)Cc1cc(C(=O)c2ccccc2)c(O)cc1[O-] ZINC000001603305 361211503 /nfs/dbraw/zinc/21/15/03/361211503.db2.gz UKABBGIFQJXCEB-UHFFFAOYSA-N 0 0 271.316 2.390 40 10 CECBRN CCOC(=O)C1=C[C@@H](C(C)=O)N(C)c2ccc(OC)cc21 ZINC000002044579 361226637 /nfs/dbraw/zinc/22/66/37/361226637.db2.gz GKQALZJBOVBUMI-HNNXBMFYSA-N 0 0 289.331 2.049 40 10 CECBRN CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)C1=O ZINC000002566332 361240584 /nfs/dbraw/zinc/24/05/84/361240584.db2.gz ZMKCZZLFGGXJGD-UHFFFAOYSA-N 0 0 254.289 2.206 40 10 CECBRN CCOc1ccc(C=C2SC(=S)NC2=O)c(O)c1 ZINC000003027593 361261247 /nfs/dbraw/zinc/26/12/47/361261247.db2.gz PAUVHHXQIMCUBA-BJMVGYQFSA-N 0 0 281.358 2.280 40 10 CECBRN 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O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)c(O)c1 ZINC000015147518 260086602 /nfs/dbraw/zinc/08/66/02/260086602.db2.gz KZUJJPCTENPKOE-XBXARRHUSA-N 0 0 299.326 2.176 40 10 CECBRN CCN1C(=O)/C(=C\c2ccc(O)cc2)C(C(=O)OC)=C1C ZINC000408792428 276356159 /nfs/dbraw/zinc/35/61/59/276356159.db2.gz BKOVEYMBHFKFAL-LCYFTJDESA-N 0 0 287.315 2.085 40 10 CECBRN [NH3+][C@@H](CC(=O)[O-])c1cc(Cl)cc(Cl)c1[O-] ZINC000044197369 333207773 /nfs/dbraw/zinc/20/77/73/333207773.db2.gz BRFAIKLOYWPAPR-ZETCQYMHSA-N 0 0 250.081 2.174 40 10 CECBRN CON(C)C(=O)c1cccc(Oc2ccc(N)cn2)c1 ZINC000685937187 570389205 /nfs/dbraw/zinc/38/92/05/570389205.db2.gz CJKSWMALKPNFBF-UHFFFAOYSA-N 0 0 273.292 2.090 40 10 CECBRN OCCN(CCO)c1ccc(OCc2ccccc2)cc1 ZINC000001724321 361219764 /nfs/dbraw/zinc/21/97/64/361219764.db2.gz FCFFDRNWCKNYBW-UHFFFAOYSA-N 0 0 287.359 2.057 40 10 CECBRN O=C1O[C@@H](C2C(=O)c3ccccc3C2=O)C(Cl)=C1Cl ZINC000101463299 394707464 /nfs/dbraw/zinc/70/74/64/394707464.db2.gz FZNQTLMZZMXJGX-LBPRGKRZSA-N 0 0 297.093 2.296 40 10 CECBRN Oc1cc2c(cc1O)[C@H]1Cc3cc(O)c(O)cc3CN1CC2 ZINC000031938983 296590996 /nfs/dbraw/zinc/59/09/96/296590996.db2.gz KTXIKPCVGWAEMA-CYBMUJFWSA-N 0 0 299.326 2.165 40 10 CECBRN C[C@@H]1C[C@H](C)CN(C(=O)COc2ccc(N)cc2)C1 ZINC000020155125 171038386 /nfs/dbraw/zinc/03/83/86/171038386.db2.gz GTACLQJOSMWOEY-TXEJJXNPSA-N 0 0 262.353 2.152 40 10 CECBRN CC(=O)NN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000005480945 277038246 /nfs/dbraw/zinc/03/82/46/277038246.db2.gz DSSRQSWMRMDUQZ-VMPITWQZSA-N 0 0 284.387 2.000 40 10 CECBRN Cc1cc(C)cc(NN=C2C(=O)N=C(N)N=C2N)c1 ZINC000104125419 280414099 /nfs/dbraw/zinc/41/40/99/280414099.db2.gz CQTURGICWVXBHT-ISLYRVAYSA-N 0 0 258.285 2.379 40 10 CECBRN Oc1ccc(-c2nc3c(ncnc3Cl)[nH]2)cc1O ZINC000096311659 344239505 /nfs/dbraw/zinc/23/95/05/344239505.db2.gz QUSWURUGDWJERQ-UHFFFAOYSA-N 0 0 262.656 2.085 40 10 CECBRN CC(C)(C)c1cc(Cl)c([O-])c(C[NH2+]CCO)c1 ZINC000001706326 361218787 /nfs/dbraw/zinc/21/87/87/361218787.db2.gz FOJIEXPSXCEXKD-UHFFFAOYSA-N 0 0 257.761 2.425 40 10 CECBRN C[C@H]1CCC[C@H](NC(=O)COc2ccc(N)cc2)C1 ZINC000020155159 171038219 /nfs/dbraw/zinc/03/82/19/171038219.db2.gz BGEKZLLVWQIYRS-AAEUAGOBSA-N 0 0 262.353 2.343 40 10 CECBRN Oc1ccc(CNc2ccn(C(F)F)n2)c(O)c1 ZINC000256049470 526344635 /nfs/dbraw/zinc/34/46/35/526344635.db2.gz ABHVUWLQDUGPPJ-UHFFFAOYSA-N 0 0 255.224 2.302 40 10 CECBRN