smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1 ZINC000000001603 563963722 /nfs/dbraw/zinc/96/37/22/563963722.db2.gz DQIUUHJEYNMMLD-UHFFFAOYSA-N 1 0 348.490 5.173 40 10 in-man EKCBRO CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21 ZINC000001532306 209757334 /nfs/dbraw/zinc/75/73/34/209757334.db2.gz NRPYYACQUPIKLE-UHFFFAOYSA-N 1 0 335.496 5.001 40 10 in-vitro EKCBRO CC(C)(C)[NH2+]Cc1cc(C(C)(C)C)cc(-c2ccc(Cl)cc2)c1O ZINC000001568065 563392902 /nfs/dbraw/zinc/39/29/02/563392902.db2.gz QXEUTSONLCRQHV-UHFFFAOYSA-N 1 0 345.914 5.898 40 10 EKCBRO CCN(CC)c1ccc(CNc2cc(C)[nH+]c3ccc(OC)cc23)cc1 ZINC000001592013 563395132 /nfs/dbraw/zinc/39/51/32/563395132.db2.gz DSLRVLCJIZGDPH-UHFFFAOYSA-N 1 0 349.478 5.010 40 10 EKCBRO C[NH+](C)Cc1cc(C(C)(C)CC(C)(C)C)cc(C2CCCCC2)c1O ZINC000001599853 563395724 /nfs/dbraw/zinc/39/57/24/563395724.db2.gz LKZNVXYACGLYGY-UHFFFAOYSA-N 1 0 345.571 6.215 40 10 EKCBRO CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)c(C[NH+](C)C)c1 ZINC000001616028 563396724 /nfs/dbraw/zinc/39/67/24/563396724.db2.gz YKKNAUUKHXFHON-SFTDATJTSA-N 1 0 341.495 5.150 40 10 EKCBRO CC[C@@H](c1ccc(O)c(C[NH+](C)C)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000001616029 563396698 /nfs/dbraw/zinc/39/66/98/563396698.db2.gz YKKNAUUKHXFHON-RTWAWAEBSA-N 1 0 341.495 5.150 40 10 EKCBRO CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+](C)C)c1 ZINC000001616030 209768198 /nfs/dbraw/zinc/76/81/98/209768198.db2.gz YKKNAUUKHXFHON-LEWJYISDSA-N 1 0 341.495 5.150 40 10 EKCBRO CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+](C)C)c1 ZINC000001616031 563396835 /nfs/dbraw/zinc/39/68/35/563396835.db2.gz YKKNAUUKHXFHON-NHCUHLMSSA-N 1 0 341.495 5.150 40 10 EKCBRO CC1CC[NH+]([C@@H](c2ccccc2)c2ccc3ccccc3c2O)CC1 ZINC000001639780 563398491 /nfs/dbraw/zinc/39/84/91/563398491.db2.gz JAXNHDMBTCJTSO-QFIPXVFZSA-N 1 0 331.459 5.367 40 10 EKCBRO CC1CC[NH+]([C@H](c2ccccc2)c2ccc3ccccc3c2O)CC1 ZINC000001639781 563398585 /nfs/dbraw/zinc/39/85/85/563398585.db2.gz JAXNHDMBTCJTSO-JOCHJYFZSA-N 1 0 331.459 5.367 40 10 EKCBRO CC/C(=C(\CC)c1ccc(O)c(C[NH+](C)C)c1)c1ccc(OC)cc1 ZINC000001641576 563398877 /nfs/dbraw/zinc/39/88/77/563398877.db2.gz BRCPGBUOFZCYTQ-MRCUWXFGSA-N 1 0 339.479 5.193 40 10 EKCBRO CC/C(=C(/CC)c1ccc(O)c(C[NH+](C)C)c1)c1ccc(OC)cc1 ZINC000001641577 209772265 /nfs/dbraw/zinc/77/22/65/209772265.db2.gz BRCPGBUOFZCYTQ-QZQOTICOSA-N 1 0 339.479 5.193 40 10 EKCBRO CCC(C)(C)c1cc(C[NH+]2CCCCC2)c(O)c(C(C)(C)CC)c1 ZINC000001662241 563400009 /nfs/dbraw/zinc/40/00/09/563400009.db2.gz LXMNZWODXSOCHS-UHFFFAOYSA-N 1 0 331.544 5.753 40 10 EKCBRO Cc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C[NH2+]C1CCCCC1 ZINC000001679801 563402758 /nfs/dbraw/zinc/40/27/58/563402758.db2.gz BTNFUQQIIWPARS-UHFFFAOYSA-N 1 0 331.544 5.718 40 10 EKCBRO CC[NH+](CC)Cc1cc(C(C)(C)CC)cc(C2CCCCC2)c1O ZINC000001683271 563403191 /nfs/dbraw/zinc/40/31/91/563403191.db2.gz MCVLAFQTTBBICT-UHFFFAOYSA-N 1 0 331.544 5.969 40 10 EKCBRO C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000001713966 563406426 /nfs/dbraw/zinc/40/64/26/563406426.db2.gz XVQXETRXWKTQSQ-AUWJEWJLSA-N 1 0 349.421 5.553 40 10 EKCBRO C[NH+](C)CC/C=C1/c2ccccc2C(C)(C)c2ccc(Cl)cc21 ZINC000001718763 563406877 /nfs/dbraw/zinc/40/68/77/563406877.db2.gz XOEORRKMZPENHA-SXGWCWSVSA-N 1 0 325.883 5.363 40 10 EKCBRO CC[NH+](CC)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000001752028 563409544 /nfs/dbraw/zinc/40/95/44/563409544.db2.gz UPHGTYDNGXFISV-SXGWCWSVSA-N 1 0 343.923 5.968 40 10 EKCBRO CCN1c2ccccc2S/C1=C\c1cc[n+](CC)c2ccccc12 ZINC000002570005 563442581 /nfs/dbraw/zinc/44/25/81/563442581.db2.gz SFTZBFQWPQDHFP-UHFFFAOYSA-N 1 0 333.480 5.078 40 10 EKCBRO CC[n+]1c(/C=C/c2cn(C)c3ccccc23)ccc2cc(C)ccc21 ZINC000004124101 564004790 /nfs/dbraw/zinc/00/47/90/564004790.db2.gz LCIVZLCLPUPDMK-UHFFFAOYSA-N 1 0 327.451 5.118 40 10 EKCBRO CN(C)c1ccc(/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1 ZINC000004272027 210156297 /nfs/dbraw/zinc/15/62/97/210156297.db2.gz NXROJGGZUKIOOM-UHFFFAOYSA-N 1 0 331.483 5.028 40 10 EKCBRO COc1ccc2c(c1)CCCN2c1c2ccccc2[nH+]c2ccccc21 ZINC000004365730 564111699 /nfs/dbraw/zinc/11/16/99/564111699.db2.gz UHMXXWDGLRSYLJ-UHFFFAOYSA-N 1 0 340.426 5.481 40 10 EKCBRO CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1 ZINC000004522485 210213435 /nfs/dbraw/zinc/21/34/35/210213435.db2.gz PNZRIPDUNIGSOU-UHFFFAOYSA-N 1 0 347.526 5.561 40 10 EKCBRO CCN(CC)c1ccc(/C=C\c2ccc3cc(C)ccc3[n+]2CC)cc1 ZINC000004522530 210213326 /nfs/dbraw/zinc/21/33/26/210213326.db2.gz UFSQBUFCXOJMIA-UHFFFAOYSA-N 1 0 345.510 5.472 40 10 EKCBRO C[NH+](Cc1c(O)ccc2ccccc21)Cc1c(O)ccc2ccccc21 ZINC000004706015 563508585 /nfs/dbraw/zinc/50/85/85/563508585.db2.gz GVMWKDGCAWXZTK-UHFFFAOYSA-N 1 0 343.426 5.036 40 10 EKCBRO CCCCOc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000004773616 210275955 /nfs/dbraw/zinc/27/59/55/210275955.db2.gz HOTUTKMINQLMTA-UHFFFAOYSA-N 1 0 342.442 6.311 40 10 EKCBRO c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc2nsnc2c1 ZINC000004797535 210280427 /nfs/dbraw/zinc/28/04/27/210280427.db2.gz WHPKVELZURZCIE-UHFFFAOYSA-N 1 0 328.400 5.136 40 10 EKCBRO CC[n+]1c(/C=C2\C=Cc3cccc(C)c3N2C)ccc2cc(C)ccc21 ZINC000005027455 210366438 /nfs/dbraw/zinc/36/64/38/210366438.db2.gz LWTULWYMORIGEI-UHFFFAOYSA-N 1 0 341.478 5.268 40 10 EKCBRO CCN1c2ccccc2SC1=Cc1ccc2cccc(C)c2[n+]1CC ZINC000005027457 564005770 /nfs/dbraw/zinc/00/57/70/564005770.db2.gz WNDBSXDDIYRNJG-UHFFFAOYSA-N 1 0 347.507 5.386 40 10 EKCBRO CCN1c2c(C)cccc2C=C/C1=C\c1ccc2cc(C)ccc2[n+]1C ZINC000005027458 210367333 /nfs/dbraw/zinc/36/73/33/210367333.db2.gz BTCLEIHCPTWIMP-UHFFFAOYSA-N 1 0 341.478 5.175 40 10 EKCBRO CCCCOc1ccc(N[N+](=O)c2ccc(OCCCC)cc2)cc1 ZINC000005514322 563536130 /nfs/dbraw/zinc/53/61/30/563536130.db2.gz DWRXFZDFCLDVQG-DQRAZIAOSA-N 1 0 342.439 5.970 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(N=Nc3ccccc3)C=CC2=O)cc1 ZINC000005518718 563536510 /nfs/dbraw/zinc/53/65/10/563536510.db2.gz NKLDVTYKPPGNGG-BQASJOSNSA-N 1 0 344.378 5.507 40 10 in-vivo EKCBRO Oc1ccc2ccccc2c1C[NH+](C1CCCCC1)C1CCCCC1 ZINC000005604950 564014233 /nfs/dbraw/zinc/01/42/33/564014233.db2.gz NEYIVORLBZRYSY-UHFFFAOYSA-N 1 0 337.507 6.013 40 10 EKCBRO N#[N+]CC(=O)c1cc(-c2ccccc2)nc2c(-c3ccccc3)cccc12 ZINC000005699271 563546229 /nfs/dbraw/zinc/54/62/29/563546229.db2.gz VTFBATKXHSVLDQ-UHFFFAOYSA-N 1 0 349.393 5.052 40 10 EKCBRO COc1ccccc1NN=C1C(=O)C=Cc2ccc([N+](C)(C)C)cc21 ZINC000006068191 564111806 /nfs/dbraw/zinc/11/18/06/564111806.db2.gz JRLHNNXKFJWBJQ-UHFFFAOYSA-O 1 0 336.415 5.166 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(C=Cc3ccccc3)C=CC2=O)cc1 ZINC000006578340 563573572 /nfs/dbraw/zinc/57/35/72/563573572.db2.gz HKRFQXBNVMEPED-ZLQQAHHZSA-N 1 0 342.402 5.262 40 10 in-vivo EKCBRO CCN(CC)c1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006869706 564015179 /nfs/dbraw/zinc/01/51/79/564015179.db2.gz CUAVEEBTECSEEZ-JMQGYIBLSA-N 1 0 340.555 5.227 40 10 EKCBRO CCN(CC)c1ccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006869709 564015177 /nfs/dbraw/zinc/01/51/77/564015177.db2.gz CUAVEEBTECSEEZ-SZYSYYJISA-N 1 0 340.555 5.227 40 10 EKCBRO Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(N)cc3)cc2)cc1 ZINC000018285111 563852002 /nfs/dbraw/zinc/85/20/02/563852002.db2.gz QVHOCYVXLLNMPB-ZCAPXNBXSA-N 1 0 332.367 5.192 40 10 EKCBRO CC[NH+](CC)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 ZINC000031361172 563912755 /nfs/dbraw/zinc/91/27/55/563912755.db2.gz UPHGTYDNGXFISV-CXUHLZMHSA-N 1 0 343.923 5.968 40 10 EKCBRO C[NH+](C)CC/C=C1\c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000031545166 563912763 /nfs/dbraw/zinc/91/27/63/563912763.db2.gz XVQXETRXWKTQSQ-VGOFMYFVSA-N 1 0 349.421 5.553 40 10 EKCBRO C[NH+](C)CC/C=C1\c2ccccc2C(C)(C)c2ccc(Cl)cc21 ZINC000031938229 202214466 /nfs/dbraw/zinc/21/44/66/202214466.db2.gz XOEORRKMZPENHA-CXUHLZMHSA-N 1 0 325.883 5.363 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(C=Cc3ccccc3)C=CC2=O)cc1 ZINC000038172235 213205232 /nfs/dbraw/zinc/20/52/32/213205232.db2.gz HKRFQXBNVMEPED-WDLWPTHFSA-N 1 0 342.402 5.262 40 10 EKCBRO CCOc1ccc2c(c1)-c1c(ssc1=[S+]C)C(C)(C)N2C ZINC000059500867 564050870 /nfs/dbraw/zinc/05/08/70/564050870.db2.gz POQJLWGZHHULIC-UHFFFAOYSA-N 1 0 338.543 5.563 40 10 EKCBRO Cc1ccc(C)n1-c1ccc([C@@H]2CCCC[N@@H+]2Cc2ccccc2)cn1 ZINC000072216788 563985587 /nfs/dbraw/zinc/98/55/87/563985587.db2.gz SVAYTTYVPQLFDH-QFIPXVFZSA-N 1 0 345.490 5.216 40 10 EKCBRO Cc1ccc(C)n1-c1ccc([C@H]2CCCC[N@@H+]2Cc2ccccc2)cn1 ZINC000072216789 563985563 /nfs/dbraw/zinc/98/55/63/563985563.db2.gz SVAYTTYVPQLFDH-JOCHJYFZSA-N 1 0 345.490 5.216 40 10 EKCBRO Cc1ccc(C)n1-c1ncccc1[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000072216848 563985557 /nfs/dbraw/zinc/98/55/57/563985557.db2.gz BJBKWCHCRNDHCF-QFIPXVFZSA-N 1 0 345.490 5.216 40 10 EKCBRO Cc1ccc(C)n1-c1ncccc1[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000072216849 563985567 /nfs/dbraw/zinc/98/55/67/563985567.db2.gz BJBKWCHCRNDHCF-JOCHJYFZSA-N 1 0 345.490 5.216 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(N=Nc3ccccc3)C=CC2=O)cc1 ZINC000104231116 219363361 /nfs/dbraw/zinc/36/33/61/219363361.db2.gz NKLDVTYKPPGNGG-HKOLQMFGSA-N 1 0 344.378 5.507 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(N=Nc3ccccc3)C=CC2=O)cc1 ZINC000104231119 219363072 /nfs/dbraw/zinc/36/30/72/219363072.db2.gz NKLDVTYKPPGNGG-KUXGFVDGSA-N 1 0 344.378 5.507 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(N=Nc3ccccc3)C=CC2=O)cc1 ZINC000104231123 204101161 /nfs/dbraw/zinc/10/11/61/204101161.db2.gz NKLDVTYKPPGNGG-XNMKTSCDSA-N 1 0 344.378 5.507 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(C=Cc3ccccc3)C=CC2=O)cc1 ZINC000104231131 204101197 /nfs/dbraw/zinc/10/11/97/204101197.db2.gz HKRFQXBNVMEPED-ZAGDRFNGSA-N 1 0 342.402 5.262 40 10 EKCBRO NC(=[NH2+])c1ccc(NN=C2C=C(C=Cc3ccccc3)C=CC2=O)cc1 ZINC000104231136 204101489 /nfs/dbraw/zinc/10/14/89/204101489.db2.gz HKRFQXBNVMEPED-RLJZSINYSA-N 1 0 342.402 5.262 40 10 EKCBRO CCCCN1c2cc(Cl)c(C[NH2+]CCC)cc2[C@@H](C)CC1(C)C ZINC000223787645 564040856 /nfs/dbraw/zinc/04/08/56/564040856.db2.gz YVNJLPXKHDGUTR-HNNXBMFYSA-N 1 0 336.951 5.732 40 10 EKCBRO CCCCN1c2cc(OC)c(C[NH2+]CCC)cc2[C@@H](C)CC1(C)C ZINC000223788399 241693118 /nfs/dbraw/zinc/69/31/18/241693118.db2.gz XPFUWVCTVOPLTI-INIZCTEOSA-N 1 0 332.532 5.087 40 10 EKCBRO CCCCN1c2cc(Cl)c(C[NH2+]C(C)C)cc2[C@@H](C)CC1(C)C ZINC000223789878 564040854 /nfs/dbraw/zinc/04/08/54/564040854.db2.gz RDNGRWFQFIMYCE-HNNXBMFYSA-N 1 0 336.951 5.730 40 10 EKCBRO CCCCN1c2cc(OC)c(C[NH2+]C(C)C)cc2[C@@H](C)CC1(C)C ZINC000223790838 564040839 /nfs/dbraw/zinc/04/08/39/564040839.db2.gz PRIXULSRIMWGQZ-INIZCTEOSA-N 1 0 332.532 5.086 40 10 EKCBRO CCCCN1c2cc(Cl)c(C[NH2+]CCC)cc2C(C)=CC1(C)C ZINC000223802373 564040903 /nfs/dbraw/zinc/04/09/03/564040903.db2.gz SLHHFVYAQUWLNH-UHFFFAOYSA-N 1 0 334.935 5.642 40 10 EKCBRO CCCCN1c2cc(Cl)c(C[NH2+]C(C)C)cc2C(C)=CC1(C)C ZINC000223822442 564040921 /nfs/dbraw/zinc/04/09/21/564040921.db2.gz GLFONFGVGSFQAJ-UHFFFAOYSA-N 1 0 334.935 5.640 40 10 EKCBRO CCCCN1c2cc(OC)c(C[NH2+]C(C)C)cc2[C@H](C)CC1(C)C ZINC000260722538 564132559 /nfs/dbraw/zinc/13/25/59/564132559.db2.gz PRIXULSRIMWGQZ-MRXNPFEDSA-N 1 0 332.532 5.086 40 10 EKCBRO CCCCN1c2cc(Cl)c(C[NH2+]C(C)C)cc2[C@H](C)CC1(C)C ZINC000260722656 564132534 /nfs/dbraw/zinc/13/25/34/564132534.db2.gz RDNGRWFQFIMYCE-OAHLLOKOSA-N 1 0 336.951 5.730 40 10 EKCBRO CCCCN1c2cc(OC)c(C[NH2+]CCC)cc2[C@H](C)CC1(C)C ZINC000260725513 564132542 /nfs/dbraw/zinc/13/25/42/564132542.db2.gz XPFUWVCTVOPLTI-MRXNPFEDSA-N 1 0 332.532 5.087 40 10 EKCBRO CCCCN1c2cc(Cl)c(C[NH2+]CCC)cc2[C@H](C)CC1(C)C ZINC000260726511 564132556 /nfs/dbraw/zinc/13/25/56/564132556.db2.gz YVNJLPXKHDGUTR-OAHLLOKOSA-N 1 0 336.951 5.732 40 10 EKCBRO CCCCOc1ccc(N[N+](=O)c2ccc(OCCCC)cc2)cc1 ZINC000299888309 202629159 /nfs/dbraw/zinc/62/91/59/202629159.db2.gz DWRXFZDFCLDVQG-UHFFFAOYSA-N 1 0 342.439 5.970 40 10 EKCBRO