smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(C[NH2+]Cc3cccc(O)c3)cc2F)CC1 ZINC000078604288 202396929 /nfs/dbraw/zinc/39/69/29/202396929.db2.gz BSZQIDLUKIHRPR-UHFFFAOYSA-N 1 1 343.446 2.963 40 10 EFCBMO COc1ccc2c(c1O)C[N@H+](C)C[C@H]2Cc1cccc(O)c1OC ZINC000003848599 471455290 /nfs/dbraw/zinc/45/52/90/471455290.db2.gz FRTDCTHKRLVRLZ-CYBMUJFWSA-N 1 1 329.396 2.887 40 10 EFCBMO COc1ccc(CC[N@@H+](C)Cc2cc3c(cc2O)OCO3)cc1OC ZINC000008728425 471702388 /nfs/dbraw/zinc/70/23/88/471702388.db2.gz JERPYTRLNZLCCL-UHFFFAOYSA-N 1 1 345.395 2.813 40 10 EFCBMO Cc1ccc(O)c(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1 ZINC000012122134 471764673 /nfs/dbraw/zinc/76/46/73/471764673.db2.gz SAZDHSAIMVFWAX-UHFFFAOYSA-N 1 1 348.406 2.817 40 10 EFCBMO Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000019570595 471981632 /nfs/dbraw/zinc/98/16/32/471981632.db2.gz AZCWKAKLOGJEEH-YLJYHZDGSA-N 1 1 329.488 2.500 40 10 EFCBMO Cc1nc([C@@H]2CC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[nH]1 ZINC000019285237 212010844 /nfs/dbraw/zinc/01/08/44/212010844.db2.gz VGSIMGXMMCTGGC-QGZVFWFLSA-N 1 1 338.455 2.668 40 10 EFCBMO Cc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000012117856 471764443 /nfs/dbraw/zinc/76/44/43/471764443.db2.gz PXZMSPHYVIZUCM-UHFFFAOYSA-N 1 1 338.455 2.627 40 10 EFCBMO C[N@H+]1CCC[C@@H](CNC(=O)c2cccc(O)c2O)[C@H]1c1cccs1 ZINC000248709367 474411547 /nfs/dbraw/zinc/41/15/47/474411547.db2.gz BXLSOHHDSPUHFN-LRDDRELGSA-N 1 1 346.452 2.972 40 10 EFCBMO CCN1CCc2cc(C[N@H+]3CC[C@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000072344571 216159433 /nfs/dbraw/zinc/15/94/33/216159433.db2.gz UZJRGPRKWHFMLL-SFHVURJKSA-N 1 1 341.499 2.950 40 10 EFCBMO CC[C@H]([NH2+]Cc1cccnc1N1CCN(C)CC1)c1ccccc1O ZINC000186135530 473597303 /nfs/dbraw/zinc/59/73/03/473597303.db2.gz CPADQLAYVVIMJV-SFHVURJKSA-N 1 1 340.471 2.780 40 10 EFCBMO C[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCC[N@@H+](C)C3)cc2)C1 ZINC000260559680 474971699 /nfs/dbraw/zinc/97/16/99/474971699.db2.gz PVFWEJSSCROCRW-AEFFLSMTSA-N 1 1 329.488 2.881 40 10 EFCBMO Cn1ccnc1-c1nccnc1[C@H]1CCC[N@H+](Cc2cscn2)C1 ZINC000257242063 244248199 /nfs/dbraw/zinc/24/81/99/244248199.db2.gz IAXISYSOVWGGSA-ZDUSSCGKSA-N 1 1 340.456 2.713 40 10 EFCBMO Cn1ccnc1-c1nccnc1[C@H]1CCC[N@@H+](Cc2cscn2)C1 ZINC000257242063 244248205 /nfs/dbraw/zinc/24/82/05/244248205.db2.gz IAXISYSOVWGGSA-ZDUSSCGKSA-N 1 1 340.456 2.713 40 10 EFCBMO CSc1nc(C)cc(Nc2ccc(O)c(C[NH+]3CCOCC3)c2)n1 ZINC000031925021 202213470 /nfs/dbraw/zinc/21/34/70/202213470.db2.gz VPEFNMWFUUQUDG-UHFFFAOYSA-N 1 1 346.456 2.788 40 10 in-vitro EFCBMO Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000072324554 203200765 /nfs/dbraw/zinc/20/07/65/203200765.db2.gz AZCWKAKLOGJEEH-FXAWDEMLSA-N 1 1 329.488 2.500 40 10 EFCBMO COc1cccc(C[C@@H]2C[N@@H+](C)Cc3c(O)c(OC)ccc32)c1O ZINC000003848603 274147038 /nfs/dbraw/zinc/14/70/38/274147038.db2.gz OUJWSXCGISMENG-CYBMUJFWSA-N 1 1 329.396 2.887 40 10 EFCBMO COc1ccc2c(c1O)[C@@H]1Cc3cc(OC)c(O)cc3[C@H](C2)[N@@H+]1C ZINC000031719343 295277616 /nfs/dbraw/zinc/27/76/16/295277616.db2.gz PLGXEPHZCXBYLP-KBPBESRZSA-N 1 1 327.380 2.941 40 10 EFCBMO COc1ccc2c(c1O)[C@@H]1Cc3cc(OC)c(O)cc3[C@H](C2)[N@H+]1C ZINC000031719343 295277618 /nfs/dbraw/zinc/27/76/18/295277618.db2.gz PLGXEPHZCXBYLP-KBPBESRZSA-N 1 1 327.380 2.941 40 10 EFCBMO C[N@H+]1CCC[C@H](CNC(=O)c2cccc(O)c2O)[C@@H]1c1cccs1 ZINC000193089678 536387250 /nfs/dbraw/zinc/38/72/50/536387250.db2.gz BXLSOHHDSPUHFN-MLGOLLRUSA-N 1 1 346.452 2.972 40 10 EFCBMO Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2CCC[N@@H+]2C[C@H]1C ZINC000019570598 471981398 /nfs/dbraw/zinc/98/13/98/471981398.db2.gz AZCWKAKLOGJEEH-XLIONFOSSA-N 1 1 329.488 2.500 40 10 EFCBMO O=c1[nH]c(-c2cccnc2)nc2c1C[N@@H+](Cc1ccccc1O)CC2 ZINC000012121947 211299943 /nfs/dbraw/zinc/29/99/43/211299943.db2.gz DIPZJOSXDUXNGN-UHFFFAOYSA-N 1 1 334.379 2.508 40 10 EFCBMO CC(C)CN1C[C@@H]2C[N@@H+](Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000514288495 479020633 /nfs/dbraw/zinc/02/06/33/479020633.db2.gz BLRANDGJKGEGPD-SFHVURJKSA-N 1 1 331.504 2.629 40 10 biogenic,in-vitro EFCBMO CC(C)C[N@@H+]1C[C@@H]2CN(Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000514288495 479020640 /nfs/dbraw/zinc/02/06/40/479020640.db2.gz BLRANDGJKGEGPD-SFHVURJKSA-N 1 1 331.504 2.629 40 10 biogenic,in-vitro EFCBMO CC(C)C[N@H+]1C[C@@H]2CN(Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000514288495 479020647 /nfs/dbraw/zinc/02/06/47/479020647.db2.gz BLRANDGJKGEGPD-SFHVURJKSA-N 1 1 331.504 2.629 40 10 biogenic,in-vitro EFCBMO Oc1ccccc1C[N@@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)no1 ZINC000015674103 471914343 /nfs/dbraw/zinc/91/43/43/471914343.db2.gz PACJWWBFAYKTQW-CVEARBPZSA-N 1 1 337.379 2.750 40 10 biogenic,in-vitro EFCBMO Oc1ccccc1C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)no1 ZINC000015674103 471914346 /nfs/dbraw/zinc/91/43/46/471914346.db2.gz PACJWWBFAYKTQW-CVEARBPZSA-N 1 1 337.379 2.750 40 10 biogenic,in-vitro EFCBMO CCN1CCCc2cc(C[N@@H+]3CCc4c(nc(C)[nH]c4=O)C3)ccc21 ZINC000019527297 471982358 /nfs/dbraw/zinc/98/23/58/471982358.db2.gz SQGXXUVECWPRHO-UHFFFAOYSA-N 1 1 338.455 2.821 40 10 EFCBMO CCN1CCCc2cc(C[N@H+]3CCc4c(nc(C)[nH]c4=O)C3)ccc21 ZINC000019527297 471982362 /nfs/dbraw/zinc/98/23/62/471982362.db2.gz SQGXXUVECWPRHO-UHFFFAOYSA-N 1 1 338.455 2.821 40 10 EFCBMO C[C@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCC[N@@H+](C)C3)cc2)C1 ZINC000260559682 474972586 /nfs/dbraw/zinc/97/25/86/474972586.db2.gz PVFWEJSSCROCRW-WMZOPIPTSA-N 1 1 329.488 2.881 40 10 EFCBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(=O)[nH]c(C)nc3C2)c(O)c1 ZINC000019526490 202010147 /nfs/dbraw/zinc/01/01/47/202010147.db2.gz SJSMZZLSCMQUBK-UHFFFAOYSA-N 1 1 342.443 2.601 40 10 EFCBMO CC[N@@H+](Cc1ccc(N(C)C)cc1)Cc1cc(=O)n2ccsc2n1 ZINC000007362623 471608244 /nfs/dbraw/zinc/60/82/44/471608244.db2.gz AONMGQHMWTVOKB-UHFFFAOYSA-N 1 1 342.468 2.844 40 10 EFCBMO C[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCC[N@@H+](C)C3)cc2)C1 ZINC000216918658 241222113 /nfs/dbraw/zinc/22/21/13/241222113.db2.gz PVFWEJSSCROCRW-FUHWJXTLSA-N 1 1 329.488 2.881 40 10 EFCBMO Cc1cc(N2CCCCC2)ccc1CN1C[C@H]2C[C@@H](O)C[N@@H+]2C[C@@H]1C ZINC000019570601 471981314 /nfs/dbraw/zinc/98/13/14/471981314.db2.gz UOSCXJFIWFRPPX-IOMROCGXSA-N 1 1 343.515 2.625 40 10 EFCBMO C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(O)c(C[N@@H+](C)CCO)cc1OC2(C)C ZINC000257228311 474926661 /nfs/dbraw/zinc/92/66/61/474926661.db2.gz FTJJLAJNXOSQOS-DWQUBVKVSA-N 1 1 335.444 2.844 40 10 EFCBMO Cc1cc(C(=O)CN2CC[NH+](C)CC2)c(C)n1-c1ccc(F)cc1 ZINC000022885323 212331563 /nfs/dbraw/zinc/33/15/63/212331563.db2.gz PQRHBVIZJIAAJQ-UHFFFAOYSA-N 1 1 329.419 2.663 40 10 EFCBMO COc1ccc2c(c1O)C[N@H+](C)C[C@@H]2Cc1cccc(O)c1OC ZINC000003848601 471455341 /nfs/dbraw/zinc/45/53/41/471455341.db2.gz FRTDCTHKRLVRLZ-ZDUSSCGKSA-N 1 1 329.396 2.887 40 10 EFCBMO Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000072324552 216151608 /nfs/dbraw/zinc/15/16/08/216151608.db2.gz AZCWKAKLOGJEEH-PXNSSMCTSA-N 1 1 329.488 2.500 40 10 EFCBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2cnc[nH]2)cc1 ZINC000019584959 212046546 /nfs/dbraw/zinc/04/65/46/212046546.db2.gz WLTSOJGIXORRHN-UHFFFAOYSA-N 1 1 338.459 2.765 40 10 EFCBMO CN(C)c1ccc(C[N@H+](CCCn2ccnc2)Cc2c[nH]cn2)cc1 ZINC000019584959 212046550 /nfs/dbraw/zinc/04/65/50/212046550.db2.gz WLTSOJGIXORRHN-UHFFFAOYSA-N 1 1 338.459 2.765 40 10 EFCBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2c[nH]cn2)cc1 ZINC000019584959 212046554 /nfs/dbraw/zinc/04/65/54/212046554.db2.gz WLTSOJGIXORRHN-UHFFFAOYSA-N 1 1 338.459 2.765 40 10 EFCBMO COc1cccc(C[C@H]2C[N@@H+](C)Cc3c(O)c(OC)ccc32)c1O ZINC000003848604 471455402 /nfs/dbraw/zinc/45/54/02/471455402.db2.gz OUJWSXCGISMENG-ZDUSSCGKSA-N 1 1 329.396 2.887 40 10 EFCBMO CC(C)(C)OC(=O)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000032869478 472474401 /nfs/dbraw/zinc/47/44/01/472474401.db2.gz OBMWLELMIJHLOM-UHFFFAOYSA-N 1 1 332.444 2.934 40 10 EFCBMO C[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCC[N@@H+](C)C3)cc2)C1 ZINC000216918633 241222577 /nfs/dbraw/zinc/22/25/77/241222577.db2.gz PVFWEJSSCROCRW-SJLPKXTDSA-N 1 1 329.488 2.881 40 10 EFCBMO Cn1ccnc1-c1nccnc1[C@@H]1CCC[N@H+](Cc2cscn2)C1 ZINC000257242062 244248628 /nfs/dbraw/zinc/24/86/28/244248628.db2.gz IAXISYSOVWGGSA-CYBMUJFWSA-N 1 1 340.456 2.713 40 10 EFCBMO Cn1ccnc1-c1nccnc1[C@@H]1CCC[N@@H+](Cc2cscn2)C1 ZINC000257242062 244248642 /nfs/dbraw/zinc/24/86/42/244248642.db2.gz IAXISYSOVWGGSA-CYBMUJFWSA-N 1 1 340.456 2.713 40 10 EFCBMO Nc1ccc(CCCNc2c(N)nc(N)[nH+]c2-c2ccccc2)cc1 ZINC000013215634 471821132 /nfs/dbraw/zinc/82/11/32/471821132.db2.gz ATVHMSHPHVBZPM-UHFFFAOYSA-N 1 1 334.427 2.935 40 10 EFCBMO CC[C@@H]([NH2+]Cc1cccnc1N1CCN(C)CC1)c1ccccc1O ZINC000186135547 473597421 /nfs/dbraw/zinc/59/74/21/473597421.db2.gz CPADQLAYVVIMJV-GOSISDBHSA-N 1 1 340.471 2.780 40 10 EFCBMO CN1CCCc2cc(C[N@H+]3CC[C@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000072344568 216159813 /nfs/dbraw/zinc/15/98/13/216159813.db2.gz DLIMPZBYUUAHLE-SFHVURJKSA-N 1 1 341.499 2.950 40 10 EFCBMO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CCc2c(=O)[nH]c(C)nc2C1 ZINC000019570680 212043696 /nfs/dbraw/zinc/04/36/96/212043696.db2.gz OYAMSSOFZJXTCK-UHFFFAOYSA-N 1 1 338.455 2.958 40 10 EFCBMO CCN(CC)c1ccc(C[N@@H+]2CCc3c(nc(C)[nH]c3=O)C2)cc1 ZINC000019526502 212038068 /nfs/dbraw/zinc/03/80/68/212038068.db2.gz LAOWSBBQQYHNKJ-UHFFFAOYSA-N 1 1 326.444 2.895 40 10 EFCBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(nc(C)[nH]c3=O)C2)cc1 ZINC000019526502 212038071 /nfs/dbraw/zinc/03/80/71/212038071.db2.gz LAOWSBBQQYHNKJ-UHFFFAOYSA-N 1 1 326.444 2.895 40 10 EFCBMO Cc1nc([C@H]2CC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[nH]1 ZINC000019285238 212010269 /nfs/dbraw/zinc/01/02/69/212010269.db2.gz VGSIMGXMMCTGGC-KRWDZBQOSA-N 1 1 338.455 2.668 40 10 EFCBMO Cc1cc(N2CCCCC2)ccc1CN1C[C@@H]2C[C@@H](O)C[N@@H+]2C[C@@H]1C ZINC000019570604 471981080 /nfs/dbraw/zinc/98/10/80/471981080.db2.gz UOSCXJFIWFRPPX-DZFGPLHGSA-N 1 1 343.515 2.625 40 10 EFCBMO CC1=NN(c2ccccc2)C(=O)C1=CNNc1[nH+]ncc2ccccc21 ZINC000067317202 215132413 /nfs/dbraw/zinc/13/24/13/215132413.db2.gz YALAISJDIXLSTN-ATVHPVEESA-N 1 1 344.378 2.853 40 10 EFCBMO CCc1ncc(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)cn1 ZINC000019523422 212037375 /nfs/dbraw/zinc/03/73/75/212037375.db2.gz USPNWNYGSSJXNJ-UHFFFAOYSA-N 1 1 326.444 2.760 40 10 EFCBMO C[N@H+]1CCC[C@H](CNC(=O)c2cccc(O)c2O)[C@H]1c1cccs1 ZINC000248709853 474410710 /nfs/dbraw/zinc/41/07/10/474410710.db2.gz BXLSOHHDSPUHFN-WBMJQRKESA-N 1 1 346.452 2.972 40 10 EFCBMO Cc1ccc(O)c(C[N@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1 ZINC000072339826 216157917 /nfs/dbraw/zinc/15/79/17/216157917.db2.gz KADJNYNHFZNTSF-UHFFFAOYSA-N 1 1 348.406 2.817 40 10 EFCBMO Cc1cc(C[N@@H+](CCO)Cc2cccnc2)c(C)n1-c1ccccn1 ZINC000012144447 211305258 /nfs/dbraw/zinc/30/52/58/211305258.db2.gz SLJWMDXSGOGPIJ-UHFFFAOYSA-N 1 1 336.439 2.879 40 10 EFCBMO Cc1cc(C[N@H+](CCO)Cc2cccnc2)c(C)n1-c1ccccn1 ZINC000012144447 211305255 /nfs/dbraw/zinc/30/52/55/211305255.db2.gz SLJWMDXSGOGPIJ-UHFFFAOYSA-N 1 1 336.439 2.879 40 10 EFCBMO C[N@H+]1CCC[C@@H](CNC(=O)c2cccc(O)c2O)[C@@H]1c1cccs1 ZINC000193089692 536364234 /nfs/dbraw/zinc/36/42/34/536364234.db2.gz BXLSOHHDSPUHFN-BLLLJJGKSA-N 1 1 346.452 2.972 40 10 EFCBMO