smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([O-])c(C[N@@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1OC ZINC000180655200 442643566 /nfs/dbraw/zinc/64/35/66/442643566.db2.gz YGMRQKWPRURRRM-HIFRSBDPSA-N 0 3 336.432 1.562 10 10 EDCEHN COc1cc([O-])c(C[N@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1OC ZINC000180655200 442643567 /nfs/dbraw/zinc/64/35/67/442643567.db2.gz YGMRQKWPRURRRM-HIFRSBDPSA-N 0 3 336.432 1.562 10 10 EDCEHN COc1cc(O)c(CN2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1OC ZINC000180655200 442643573 /nfs/dbraw/zinc/64/35/73/442643573.db2.gz YGMRQKWPRURRRM-HIFRSBDPSA-N 0 3 336.432 1.562 10 10 EDCEHN C[C@H](N[C@H]1CCc2ncnn2C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180605729 442632290 /nfs/dbraw/zinc/63/22/90/442632290.db2.gz MTPZMFFPUSTZKR-ZFWWWQNUSA-N 0 3 345.422 1.919 10 10 EDCEHN COc1ccc(O)c(CN[C@@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000182483009 442773804 /nfs/dbraw/zinc/77/38/04/442773804.db2.gz QLBUMDOQSYWFIU-OAHLLOKOSA-N 0 3 344.415 1.728 10 10 EDCEHN CN(C)c1ccc(CNC(=O)CN2CCC(c3ccn[nH]3)CC2)cc1 ZINC000195505819 443025705 /nfs/dbraw/zinc/02/57/05/443025705.db2.gz BFTOJHLDIODGNM-UHFFFAOYSA-N 0 3 341.459 1.972 10 10 EDCEHN COc1cc([O-])c(C[N@@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010754 536856502 /nfs/dbraw/zinc/85/65/02/536856502.db2.gz YGMRQKWPRURRRM-UKRRQHHQSA-N 0 3 336.432 1.562 10 10 EDCEHN COc1cc([O-])c(C[N@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010754 536856503 /nfs/dbraw/zinc/85/65/03/536856503.db2.gz YGMRQKWPRURRRM-UKRRQHHQSA-N 0 3 336.432 1.562 10 10 EDCEHN COc1cc(O)c(CN2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010754 536856506 /nfs/dbraw/zinc/85/65/06/536856506.db2.gz YGMRQKWPRURRRM-UKRRQHHQSA-N 0 3 336.432 1.562 10 10 EDCEHN Cc1cc(C(=O)N2CCO[C@H](CN(C)C)C2)c(C)n1-c1ccccn1 ZINC000116791730 441846947 /nfs/dbraw/zinc/84/69/47/441846947.db2.gz MCSWIODYIGRZFZ-MRXNPFEDSA-N 0 3 342.443 1.892 10 10 EDCEHN COC(=O)/C=C/c1ccc(N2CCO[C@H](CN(C)C)C2)c([N+](=O)[O-])c1 ZINC000105796400 441271316 /nfs/dbraw/zinc/27/13/16/441271316.db2.gz ODPZMRXLVLUWMD-HZRUHFOJSA-N 0 3 349.387 1.548 10 10 EDCEHN C[C@H](N[C@@H]1CCc2ncnn2C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180605697 442631864 /nfs/dbraw/zinc/63/18/64/442631864.db2.gz MTPZMFFPUSTZKR-DZGCQCFKSA-N 0 3 345.422 1.919 10 10 EDCEHN COc1cccc(CN2CCCN(Cc3noc(C)n3)CC2)c1O ZINC000127921240 442234096 /nfs/dbraw/zinc/23/40/96/442234096.db2.gz CZICRNNIPCZSAG-UHFFFAOYSA-N 0 3 332.404 1.800 10 10 EDCEHN CN(C)C[C@@H]1CN(C(=O)NCc2ccc(N3CCCC3)cc2)CCO1 ZINC000172123020 442411100 /nfs/dbraw/zinc/41/11/00/442411100.db2.gz AMJMGVNVMXOCAU-GOSISDBHSA-N 0 3 346.475 1.759 10 10 EDCEHN CN1CCc2cc(CN[C@@H]3CCCN(c4ncc[nH]c4=O)C3)ccc21 ZINC000328646941 444412704 /nfs/dbraw/zinc/41/27/04/444412704.db2.gz SXJDNSOWDSIXSI-MRXNPFEDSA-N 0 3 339.443 1.933 10 10 EDCEHN Oc1cc2c(cc1CN1CCC(Nc3cccnn3)CC1)OCO2 ZINC000156478896 442484708 /nfs/dbraw/zinc/48/47/08/442484708.db2.gz SCMWUIQGQXFRMX-UHFFFAOYSA-N 0 3 328.372 1.987 10 10 EDCEHN C[C@@H](N[C@@H]1CCc2ncnn2C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180605711 442631792 /nfs/dbraw/zinc/63/17/92/442631792.db2.gz MTPZMFFPUSTZKR-UKRRQHHQSA-N 0 3 345.422 1.919 10 10 EDCEHN COc1ccc(N2CCCN(C[C@H](O)CN3CCCC3=O)CC2)cc1 ZINC000111684638 534002691 /nfs/dbraw/zinc/00/26/91/534002691.db2.gz WWWRUUJWYSWDOX-KRWDZBQOSA-N 0 3 347.459 1.191 10 10 EDCEHN NC(=O)C[C@@]1(O)CCCN(Cc2ccc(N3CCCCC3)cc2)C1 ZINC000818180023 593677894 /nfs/dbraw/zinc/67/78/94/593677894.db2.gz PMFPFKHWTUNWQJ-IBGZPJMESA-N 0 3 331.460 1.879 10 10 EDCEHN C[C@H](O)CN1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000245791589 710613121 /nfs/dbraw/zinc/61/31/21/710613121.db2.gz WGACVTZPMINLJM-IRXDYDNUSA-N 0 3 333.476 1.410 10 10 EDCEHN Cc1cc(N2CCC[C@H]([NH2+]Cc3cc(F)ccc3[O-])C2=O)n(C)n1 ZINC000180810813 442661578 /nfs/dbraw/zinc/66/15/78/442661578.db2.gz PIUCODKOZZXTMP-AWEZNQCLSA-N 0 3 332.379 1.858 10 10 EDCEHN C[C@H](O)CN1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000245791595 710612985 /nfs/dbraw/zinc/61/29/85/710612985.db2.gz WGACVTZPMINLJM-SJORKVTESA-N 0 3 333.476 1.410 10 10 EDCEHN Cc1cc(N2CCC[C@H](NCc3ccc4c(c3)CCO4)C2=O)n(C)n1 ZINC000173849703 237266445 /nfs/dbraw/zinc/26/64/45/237266445.db2.gz HWABERQUWBIZCY-INIZCTEOSA-N 0 3 340.427 1.949 10 10 EDCEHN Cc1ccc(O)c(CN2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)c1 ZINC000121063614 442172785 /nfs/dbraw/zinc/17/27/85/442172785.db2.gz ZABHDVQAGYQOSA-IBGZPJMESA-N 0 3 347.503 1.927 10 10 EDCEHN COc1cc(Cl)cc(CN2CC[C@@H](N3CCOCC3)C2)c1O ZINC000184682126 443058581 /nfs/dbraw/zinc/05/85/81/443058581.db2.gz MNMVYWUSOLMSGS-CQSZACIVSA-N 0 3 326.824 1.961 10 10 EDCEHN Cn1ccnc1[C@@H]1NC(=O)CC[C@H]1NCc1ccc2c(c1)CCO2 ZINC000888078462 590935490 /nfs/dbraw/zinc/93/54/90/590935490.db2.gz UHVNYNJWLGQWMH-RHSMWYFYSA-N 0 3 326.400 1.465 10 10 EDCEHN CN(C)C[C@@H]1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)CCO1 ZINC000155710379 442421365 /nfs/dbraw/zinc/42/13/65/442421365.db2.gz PPDIYNAAOQKOID-GOSISDBHSA-N 0 3 344.459 1.535 10 10 EDCEHN COc1ccc(N2CCCN(C[C@@H](O)CN3CCCC3=O)CC2)cc1 ZINC000247651754 536672994 /nfs/dbraw/zinc/67/29/94/536672994.db2.gz WWWRUUJWYSWDOX-QGZVFWFLSA-N 0 3 347.459 1.191 10 10 EDCEHN CC[C@@H](O)CN1CCN(Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000123528963 596503409 /nfs/dbraw/zinc/50/34/09/596503409.db2.gz OMRPRWKGHPLNCL-LJQANCHMSA-N 0 3 333.476 1.412 10 10 EDCEHN CN(C)C[C@H]1CN(C(=O)NCc2ccc(N(C)C)c(F)c2)CCO1 ZINC000117040777 441863457 /nfs/dbraw/zinc/86/34/57/441863457.db2.gz VMLYKYMEHHZCOT-AWEZNQCLSA-N 0 3 338.427 1.364 10 10 EDCEHN C[C@@H](O)CN1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000120610505 596605583 /nfs/dbraw/zinc/60/55/83/596605583.db2.gz WGACVTZPMINLJM-DLBZAZTESA-N 0 3 333.476 1.410 10 10 EDCEHN CN1CCc2cc(CN[C@H]3CCCN(c4ncc[nH]c4=O)C3)ccc21 ZINC000328646940 444413257 /nfs/dbraw/zinc/41/32/57/444413257.db2.gz SXJDNSOWDSIXSI-INIZCTEOSA-N 0 3 339.443 1.933 10 10 EDCEHN COc1cccc(CN2CCCN(Cc3cnn(C)c3)CC2)c1O ZINC000121582831 441735593 /nfs/dbraw/zinc/73/55/93/441735593.db2.gz VEQIZMBSGCRLLO-UHFFFAOYSA-N 0 3 330.432 1.842 10 10 EDCEHN Cc1cc(N2CCC[C@@H](NCc3ccc4c(c3)CCO4)C2=O)n(C)n1 ZINC000173849716 237265797 /nfs/dbraw/zinc/26/57/97/237265797.db2.gz HWABERQUWBIZCY-MRXNPFEDSA-N 0 3 340.427 1.949 10 10 EDCEHN C[C@@H](NC[C@H]1CN(C)CCO1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180500182 442612075 /nfs/dbraw/zinc/61/20/75/442612075.db2.gz OIBRNDOXIJZJKV-ZBFHGGJFSA-N 0 3 337.439 1.644 10 10 EDCEHN COCCN1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000120808341 596726476 /nfs/dbraw/zinc/72/64/76/596726476.db2.gz AQFWDZYGRFQRFT-QGZVFWFLSA-N 0 3 333.476 1.676 10 10 EDCEHN C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(=O)[C@@H](C)NCCCC)N(C)C ZINC000077286300 441747777 /nfs/dbraw/zinc/74/77/77/441747777.db2.gz KEWIYOGWOCZCJC-KACMLMKHSA-N 0 3 326.481 1.796 10 10 in-vitro EDCEHN CN(C)C[C@H]1CN(C(=O)NCc2ccc3c(c2)CCCN3C)CCO1 ZINC000117040826 441862788 /nfs/dbraw/zinc/86/27/88/441862788.db2.gz HYDNKCZGDIARSZ-KRWDZBQOSA-N 0 3 346.475 1.541 10 10 EDCEHN Cc1cc(N2CCC[C@@H]([NH2+]Cc3cc(F)ccc3[O-])C2=O)n(C)n1 ZINC000180810834 442661480 /nfs/dbraw/zinc/66/14/80/442661480.db2.gz PIUCODKOZZXTMP-CQSZACIVSA-N 0 3 332.379 1.858 10 10 EDCEHN COc1ccc(O)c(CN2CCCN(Cc3noc(C)n3)CC2)c1 ZINC000183395078 442927726 /nfs/dbraw/zinc/92/77/26/442927726.db2.gz FCMXYBLMSVIAQY-UHFFFAOYSA-N 0 3 332.404 1.800 10 10 EDCEHN C[N@@H+](Cc1ccccc1[O-])C[C@H](O)CN1C(=O)c2ccccc2C1=O ZINC000171937232 442391714 /nfs/dbraw/zinc/39/17/14/442391714.db2.gz FLDLXVMOCJZEAH-AWEZNQCLSA-N 0 3 340.379 1.481 10 10 EDCEHN C[N@H+](Cc1ccccc1[O-])C[C@H](O)CN1C(=O)c2ccccc2C1=O ZINC000171937232 442391717 /nfs/dbraw/zinc/39/17/17/442391717.db2.gz FLDLXVMOCJZEAH-AWEZNQCLSA-N 0 3 340.379 1.481 10 10 EDCEHN COc1cc(Cl)cc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)c1O ZINC000184690034 443059395 /nfs/dbraw/zinc/05/93/95/443059395.db2.gz JYUFPIQRIUGBFT-NWDGAFQWSA-N 0 3 328.840 1.941 10 10 EDCEHN CN(C)C[C@H]1CN(C(=O)NCc2ccc(N3CCCC3)cc2)CCO1 ZINC000172123023 442411071 /nfs/dbraw/zinc/41/10/71/442411071.db2.gz AMJMGVNVMXOCAU-SFHVURJKSA-N 0 3 346.475 1.759 10 10 EDCEHN C[C@H](NC[C@H]1CN(C)CCO1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180500168 442612185 /nfs/dbraw/zinc/61/21/85/442612185.db2.gz OIBRNDOXIJZJKV-HOCLYGCPSA-N 0 3 337.439 1.644 10 10 EDCEHN COc1cc(Cl)cc(CN2CC[C@H](N3CCOCC3)C2)c1O ZINC000184682111 443058525 /nfs/dbraw/zinc/05/85/25/443058525.db2.gz MNMVYWUSOLMSGS-AWEZNQCLSA-N 0 3 326.824 1.961 10 10 EDCEHN CC[C@H]1CN(Cc2cc(OC)c(OC)cc2O)CCN1C[C@@H](C)O ZINC000180085422 442539441 /nfs/dbraw/zinc/53/94/41/442539441.db2.gz ZBNMGAOLZJWZKZ-HIFRSBDPSA-N 0 3 338.448 1.686 10 10 EDCEHN CC[C@](C)(O)CN1CCN(c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000189203303 442896840 /nfs/dbraw/zinc/89/68/40/442896840.db2.gz VPNPWZVZUGZKAI-SFHVURJKSA-N 0 3 338.448 1.995 10 10 EDCEHN Oc1ccccc1CN1CCN(C[C@@H](O)COc2ccccc2)CC1 ZINC000179572611 442476894 /nfs/dbraw/zinc/47/68/94/442476894.db2.gz QFKNLWWHEGEKIL-GOSISDBHSA-N 0 3 342.439 1.950 10 10 EDCEHN CN(C)C[C@@H]1CN(C(=O)NCCCSc2nccs2)CCO1 ZINC000154596146 697118186 /nfs/dbraw/zinc/11/81/86/697118186.db2.gz FPCOELRHHGRBCB-GFCCVEGCSA-N 0 3 344.506 1.597 10 10 EDCEHN CN(C)C[C@H]1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)CCO1 ZINC000155710493 442421121 /nfs/dbraw/zinc/42/11/21/442421121.db2.gz PPDIYNAAOQKOID-SFHVURJKSA-N 0 3 344.459 1.535 10 10 EDCEHN COc1cc([O-])c(C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010748 536857005 /nfs/dbraw/zinc/85/70/05/536857005.db2.gz YGMRQKWPRURRRM-DZGCQCFKSA-N 0 3 336.432 1.562 10 10 EDCEHN COc1cc([O-])c(C[N@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010748 536857009 /nfs/dbraw/zinc/85/70/09/536857009.db2.gz YGMRQKWPRURRRM-DZGCQCFKSA-N 0 3 336.432 1.562 10 10 EDCEHN COc1cc(O)c(CN2C[C@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010748 536857014 /nfs/dbraw/zinc/85/70/14/536857014.db2.gz YGMRQKWPRURRRM-DZGCQCFKSA-N 0 3 336.432 1.562 10 10 EDCEHN CC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2)CCN1C[C@@H](C)O ZINC000120714097 596659158 /nfs/dbraw/zinc/65/91/58/596659158.db2.gz GHSMJZACNAKIOD-MJGOQNOKSA-N 0 3 347.503 1.800 10 10 EDCEHN CN(C)CCNC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000027532992 441404703 /nfs/dbraw/zinc/40/47/03/441404703.db2.gz XXPGQULOAIRXBR-JLHYYAGUSA-N 0 3 349.481 1.809 10 10 EDCEHN COc1cc([O-])c(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)cc1OC ZINC000183405798 442928187 /nfs/dbraw/zinc/92/81/87/442928187.db2.gz PBXOSCKCEWJVCZ-ZDUSSCGKSA-N 0 3 332.404 1.913 10 10 EDCEHN COc1cc([O-])c(C[N@H+]2CCC[C@H](Cn3cncn3)C2)cc1OC ZINC000183405798 442928189 /nfs/dbraw/zinc/92/81/89/442928189.db2.gz PBXOSCKCEWJVCZ-ZDUSSCGKSA-N 0 3 332.404 1.913 10 10 EDCEHN CC[C@H]1CN(Cc2cc(OC)c(OC)cc2O)CCN1CCOC ZINC000160212848 441866618 /nfs/dbraw/zinc/86/66/18/441866618.db2.gz PXVSGOSAERMUHO-HNNXBMFYSA-N 0 3 338.448 1.952 10 10 EDCEHN CN(C)C[C@@H]1CN(C(=O)NCc2ccc3c(c2)CCCN3C)CCO1 ZINC000117040823 441863108 /nfs/dbraw/zinc/86/31/08/441863108.db2.gz HYDNKCZGDIARSZ-QGZVFWFLSA-N 0 3 346.475 1.541 10 10 EDCEHN