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(CC[NH+]1CCCCCC1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257243500 244251268 /nfs/dbraw/zinc/25/12/68/244251268.db2.gz IHHPKOUPIHAJIW-SFHVURJKSA-N 2 1 339.480 0.548 40 0 ECABMP Cc1[nH+]ccn1CC(=O)N1CC[C@@](O)(C[NH+]2CCC(F)(F)CC2)C1 ZINC000257274179 244388646 /nfs/dbraw/zinc/38/86/46/244388646.db2.gz NJWNLBAZINRSLJ-OAHLLOKOSA-N 2 1 342.390 0.886 40 0 ECABMP Cn1cc(C[N@@H+]2CCCn3nnc(COCC[NH+](C)C)c3C2)cn1 ZINC000096058823 436507951 /nfs/dbraw/zinc/50/79/51/436507951.db2.gz ANFMJXOPWVFMSI-UHFFFAOYSA-N 2 1 333.440 0.496 40 0 ECABMP Cn1cc(C[N@H+]2CCCn3nnc(COCC[NH+](C)C)c3C2)cn1 ZINC000096058823 436507953 /nfs/dbraw/zinc/50/79/53/436507953.db2.gz ANFMJXOPWVFMSI-UHFFFAOYSA-N 2 1 333.440 0.496 40 0 ECABMP CN1CC[NH+](C[C@@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000072369446 277108041 /nfs/dbraw/zinc/10/80/41/277108041.db2.gz HOMKOLMDEUFOBL-MSOLQXFVSA-N 2 1 338.496 0.072 40 0 ECABMP NC(=O)C[N@H+]1CCCC[C@H]2CN(C(=O)C=Cc3c[nH]cn3)CC[C@H]21 ZINC000585290259 439641444 /nfs/dbraw/zinc/64/14/44/439641444.db2.gz ALDAKCHEZLYZTF-GMOCUTOCSA-N 2 1 331.420 0.611 40 0 ECABMP [NH3+]C[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000020503843 436111210 /nfs/dbraw/zinc/11/12/10/436111210.db2.gz LQNNBBQJVCTIKM-IECFSIQFSA-N 2 1 342.487 0.937 40 0 biogenic,in-vitro ECABMP CN1CCN(C[C@@H]2OC[C@H]([NH2+]C3Cc4ccccc4C3)[C@H]2O)CC1 ZINC000514288515 438812887 /nfs/dbraw/zinc/81/28/87/438812887.db2.gz GZDGHXIWIVCWMV-GBESFXJTSA-N 2 1 331.460 0.119 40 0 biogenic,in-vitro ECABMP CN1CC[NH+](C[C@@H]2OC[C@H]([NH2+]C3Cc4ccccc4C3)[C@H]2O)CC1 ZINC000514288515 438812892 /nfs/dbraw/zinc/81/28/92/438812892.db2.gz GZDGHXIWIVCWMV-GBESFXJTSA-N 2 1 331.460 0.119 40 0 biogenic,in-vitro ECABMP CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN(C)CC[NH+](C)C ZINC000020503821 575370492 /nfs/dbraw/zinc/37/04/92/575370492.db2.gz AXZJGTIDYZTDGE-YESZJQIVSA-N 2 1 339.528 0.898 40 0 biogenic,in-vitro ECABMP CCCN1c2ccccc2[C@@]2(NC(=[NH2+])NC(N3CCOCC3)=[NH+]2)C1=O ZINC000019330849 212016103 /nfs/dbraw/zinc/01/61/03/212016103.db2.gz YSGQYRWHYCYJKP-KRWDZBQOSA-N 2 1 342.403 0.202 40 0 ECABMP Cn1cc(C[N@@H+]2CCc3ncc(CN4CC[NH+](C)CC4)n3CC2)cn1 ZINC000096196925 436520682 /nfs/dbraw/zinc/52/06/82/436520682.db2.gz UXRLRCSVNZZAGR-UHFFFAOYSA-N 2 1 343.479 0.422 40 0 ECABMP O=C(c1cn([C@@H]2CCC[NH2+]C2)nn1)N1CC[NH2+]C[C@H]1c1ccncc1 ZINC000333353787 437267759 /nfs/dbraw/zinc/26/77/59/437267759.db2.gz BQHDKFTVNGJSTJ-ZBFHGGJFSA-N 2 1 341.419 0.384 40 0 ECABMP Cn1cc(C[N@H+]2Cc3ccnn3C[C@@H](COCC[NH+](C)C)C2)cn1 ZINC000096188961 436522061 /nfs/dbraw/zinc/52/20/61/436522061.db2.gz GDVVZEDZUHWCJO-INIZCTEOSA-N 2 1 332.452 0.827 40 0 ECABMP Cn1cc(C[N@@H+]2Cc3ccnn3C[C@@H](COCC[NH+](C)C)C2)cn1 ZINC000096188961 436522065 /nfs/dbraw/zinc/52/20/65/436522065.db2.gz GDVVZEDZUHWCJO-INIZCTEOSA-N 2 1 332.452 0.827 40 0 ECABMP CN1CCN(C[C@@H]2OC[C@H]([NH2+]C3CCC(F)(F)CC3)[C@H]2O)CC1 ZINC000514288521 438813860 /nfs/dbraw/zinc/81/38/60/438813860.db2.gz HEYZFNIOUWKJJS-SOUVJXGZSA-N 2 1 333.423 0.530 40 0 biogenic,in-vitro ECABMP CN1CC[NH+](C[C@@H]2OC[C@H]([NH2+]C3CCC(F)(F)CC3)[C@H]2O)CC1 ZINC000514288521 438813867 /nfs/dbraw/zinc/81/38/67/438813867.db2.gz HEYZFNIOUWKJJS-SOUVJXGZSA-N 2 1 333.423 0.530 40 0 biogenic,in-vitro ECABMP O=C(c1cn([C@@H]2CCC[NH2+]C2)nn1)N1CC[NH2+]C[C@@H]1c1ccncc1 ZINC000333353778 320916016 /nfs/dbraw/zinc/91/60/16/320916016.db2.gz BQHDKFTVNGJSTJ-GDBMZVCRSA-N 2 1 341.419 0.384 40 0 ECABMP [NH3+]Cc1cnn(-c2ccccc2C(=O)NCCC[NH+]2CCOCC2)c1 ZINC000257290810 436863553 /nfs/dbraw/zinc/86/35/53/436863553.db2.gz QEKLOSNTEHZNML-UHFFFAOYSA-N 2 1 343.431 0.783 40 0 ECABMP O=C(C[N@@H+]1CCC[C@@H](c2nnc3n2CC[NH2+]CC3)C1)N1CCCCC1 ZINC000019709198 212056230 /nfs/dbraw/zinc/05/62/30/212056230.db2.gz SUKSSIGFAGWWHW-OAHLLOKOSA-N 2 1 346.479 0.616 40 0 ECABMP O=C(C[N@H+]1CCC[C@@H](c2nnc3n2CC[NH2+]CC3)C1)N1CCCCC1 ZINC000019709198 212056233 /nfs/dbraw/zinc/05/62/33/212056233.db2.gz SUKSSIGFAGWWHW-OAHLLOKOSA-N 2 1 346.479 0.616 40 0 ECABMP Cc1ncsc1CN(C[C@H]1CC[NH2+]C1)C(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262268215 302724151 /nfs/dbraw/zinc/72/41/51/302724151.db2.gz MSTGHERRRAQNAV-IPYPFGDCSA-N 2 1 338.477 0.767 40 0 ECABMP CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585289061 439642121 /nfs/dbraw/zinc/64/21/21/439642121.db2.gz DXHLHPZGWUABFS-XDIASTCQSA-N 2 1 325.453 0.177 40 0 ECABMP CC[N@@H+](Cc1ccncc1)C[C@]1(O)CCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000257333613 436871879 /nfs/dbraw/zinc/87/18/79/436871879.db2.gz YCHBILQAIKHAOY-LJQANCHMSA-N 2 1 346.475 0.867 40 0 ECABMP CNC(=O)[C@@H]1CN(C(=O)c2ccc(C[NH+](C)C)cc2)CC[N@@H+](C)C1 ZINC000585182331 439635919 /nfs/dbraw/zinc/63/59/19/439635919.db2.gz NUNZOMQNFAZJFG-INIZCTEOSA-N 2 1 332.448 0.498 40 0 ECABMP CC[N@@H+](Cc1ccncc1)C[C@]1(O)CCCN(C(=O)C[NH2+]C)CC1 ZINC000257230232 244211343 /nfs/dbraw/zinc/21/13/43/244211343.db2.gz GBJSVVLKAXZKND-SFHVURJKSA-N 2 1 334.464 0.867 40 0 ECABMP O=C(c1ccnnc1)N1CC[N@H+]2C[C@H](OCC[NH+]3CCCC3)C[C@H]2C1 ZINC000096063760 436508601 /nfs/dbraw/zinc/50/86/01/436508601.db2.gz BLPNPYUGZXITHJ-DLBZAZTESA-N 2 1 345.447 0.488 40 0 ECABMP CC(=O)N1CCC([NH2+]C2(Cc3cc(C[NH+](C)C)on3)COC2)CC1 ZINC000067897780 215245398 /nfs/dbraw/zinc/24/53/98/215245398.db2.gz UDIPLAYWDMWKTH-UHFFFAOYSA-N 2 1 336.436 0.648 40 0 biogenic,in-vitro ECABMP Cn1cc(C[C@H]2[C@H](N3CC[NH+](C)CC3)CC[N@@H+]2C[C@@H]2CCOC2)cn1 ZINC000096200967 436523766 /nfs/dbraw/zinc/52/37/66/436523766.db2.gz VRTPZEFCEBWESD-UHOSZYNNSA-N 2 1 347.507 0.689 40 0 ECABMP Cn1cc(C[C@H]2[C@H](N3CC[NH+](C)CC3)CC[N@H+]2C[C@@H]2CCOC2)cn1 ZINC000096200967 436523770 /nfs/dbraw/zinc/52/37/70/436523770.db2.gz VRTPZEFCEBWESD-UHOSZYNNSA-N 2 1 347.507 0.689 40 0 ECABMP [NH3+]CCCCCCCCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000044960156 436357151 /nfs/dbraw/zinc/35/71/51/436357151.db2.gz XUKDCKJRAWVROB-XMTFNYHQSA-N 2 1 346.512 0.605 40 0 in-vitro ECABMP CN1CC[NH+](C[C@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000248077229 436799754 /nfs/dbraw/zinc/79/97/54/436799754.db2.gz HOMKOLMDEUFOBL-ZWKOTPCHSA-N 2 1 338.496 0.072 40 0 ECABMP COc1ccc(C[N@@H+](C)[C@@H]2CN(C(=O)C[NH+]3CCCC3)C[C@H]2O)cc1 ZINC000257332836 436872889 /nfs/dbraw/zinc/87/28/89/436872889.db2.gz XYXPYNRRQNHNSM-QZTJIDSGSA-N 2 1 347.459 0.795 40 0 ECABMP Cn1cc(C[C@H]2[C@H](N3CC[NH+](C)CC3)CC[N@@H+]2C[C@H]2CCOC2)cn1 ZINC000096200968 436523801 /nfs/dbraw/zinc/52/38/01/436523801.db2.gz VRTPZEFCEBWESD-QRQLOZEOSA-N 2 1 347.507 0.689 40 0 ECABMP Cn1cc(C[C@H]2[C@H](N3CC[NH+](C)CC3)CC[N@H+]2C[C@H]2CCOC2)cn1 ZINC000096200968 436523807 /nfs/dbraw/zinc/52/38/07/436523807.db2.gz VRTPZEFCEBWESD-QRQLOZEOSA-N 2 1 347.507 0.689 40 0 ECABMP C[NH+](C)Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CC[NH+](C)CC3)C2)cc1 ZINC000257314648 436871069 /nfs/dbraw/zinc/87/10/69/436871069.db2.gz UXWYVJTZQGDMAZ-QZTJIDSGSA-N 2 1 346.475 0.181 40 0 ECABMP C[NH+]1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]CC3CCCCC3)[C@@H]2O)CC1 ZINC000020463865 212134240 /nfs/dbraw/zinc/13/42/40/212134240.db2.gz IJQKPKYVKUQBPF-HSFUPAIVSA-N 2 1 339.480 0.257 40 0 biogenic,in-vitro ECABMP COc1ccc(C[N@@H+](C)[C@@H]2CN(C(=O)C3([NH3+])CCCC3)C[C@H]2O)cc1 ZINC000257232223 244215326 /nfs/dbraw/zinc/21/53/26/244215326.db2.gz GJWLJZVDIMMEGQ-IAGOWNOFSA-N 2 1 347.459 0.970 40 0 ECABMP C[NH2+][C@H]1CC2(CCN(C(=O)Cn3cc[nH+]c3C)CC2)OC[C@]1(C)O ZINC000257288809 436863591 /nfs/dbraw/zinc/86/35/91/436863591.db2.gz PVUSRSLCNIZPSK-HOCLYGCPSA-N 2 1 336.436 0.312 40 0 ECABMP C[N@@H+](CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1)Cc1cccnc1 ZINC000257246507 536304684 /nfs/dbraw/zinc/30/46/84/536304684.db2.gz IUJRSJUKORUUOF-IAGOWNOFSA-N 2 1 332.448 0.571 40 0 ECABMP CC[N@@H+](Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)C[NH2+]C)CC1 ZINC000257230231 244211025 /nfs/dbraw/zinc/21/10/25/244211025.db2.gz GBJSVVLKAXZKND-GOSISDBHSA-N 2 1 334.464 0.867 40 0 ECABMP C[NH+](C)CCNC(=O)[C@@H]1Cn2nccc2C[N@H+](Cc2ccncc2)C1 ZINC000096188842 436521832 /nfs/dbraw/zinc/52/18/32/436521832.db2.gz VFLFQZMYSFSILE-INIZCTEOSA-N 2 1 342.447 0.588 40 0 ECABMP C[NH+](C)CCNC(=O)[C@@H]1Cn2nccc2C[N@@H+](Cc2ccncc2)C1 ZINC000096188842 436521834 /nfs/dbraw/zinc/52/18/34/436521834.db2.gz VFLFQZMYSFSILE-INIZCTEOSA-N 2 1 342.447 0.588 40 0 ECABMP C[NH+](C)CCn1cc2[nH]c([C@H]3CCC[N@H+]3CC(N)=O)ccc-2c1=O ZINC000072355314 216163785 /nfs/dbraw/zinc/16/37/85/216163785.db2.gz HPWHPMOYRBQRPN-OAHLLOKOSA-N 2 1 331.420 0.221 40 0 ECABMP Cc1ccc(C(=O)NCCC[NH+](C)C)c(N2CC[NH+](CCO)CC2)n1 ZINC000057744957 132201478 /nfs/dbraw/zinc/20/14/78/132201478.db2.gz SDAZAPQVAAXIMZ-UHFFFAOYSA-N 2 1 349.479 0.186 40 0 ECABMP C[NH+](C)CCn1cc2[nH]c([C@@H]3CCC[N@H+]3CC(N)=O)ccc-2c1=O ZINC000072355313 216164413 /nfs/dbraw/zinc/16/44/13/216164413.db2.gz HPWHPMOYRBQRPN-HNNXBMFYSA-N 2 1 331.420 0.221 40 0 ECABMP Cn1cc(C[N@H+]2CCc3ccc(=O)n(CC[NH+](C)C)c3CC2)cn1 ZINC000096196645 436520732 /nfs/dbraw/zinc/52/07/32/436520732.db2.gz KTCFEYLOLUAYTR-UHFFFAOYSA-N 2 1 329.448 0.744 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@@H]2C[C@H]3C[N@H+](Cc4ccccn4)C[C@H]3O2)CC1 ZINC000096207666 436523494 /nfs/dbraw/zinc/52/34/94/436523494.db2.gz OLGUBBHKBVECRT-RYQLBKOJSA-N 2 1 344.459 0.835 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@@H]2C[C@H]3C[N@@H+](Cc4ccccn4)C[C@H]3O2)CC1 ZINC000096207666 436523496 /nfs/dbraw/zinc/52/34/96/436523496.db2.gz OLGUBBHKBVECRT-RYQLBKOJSA-N 2 1 344.459 0.835 40 0 ECABMP CN(C)C(=O)C[N@H+]1CCOCC2(CC[NH+](C[C@H]3CCOC3)CC2)C1 ZINC000096239857 436526860 /nfs/dbraw/zinc/52/68/60/436526860.db2.gz WWEFEEPZQQAOFL-MRXNPFEDSA-N 2 1 339.480 0.526 40 0 ECABMP COc1ccc(C[N@@H+](C)C[C@@]2(O)CCCN(C(=O)C[NH3+])CC2)cc1 ZINC000257340062 436874654 /nfs/dbraw/zinc/87/46/54/436874654.db2.gz ZEHJKHXIRHIRTG-GOSISDBHSA-N 2 1 335.448 0.829 40 0 ECABMP Cc1noc(C)c1C[N@H+]1C[C@H]2C[C@H](C(=O)NCC[NH+](C)C)N(C)[C@H]2C1 ZINC000096182621 436518706 /nfs/dbraw/zinc/51/87/06/436518706.db2.gz MMMXRSDKXNDDHV-OIISXLGYSA-N 2 1 349.479 0.474 40 0 ECABMP C[N@@H+]1CCC[C@@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294994 436863057 /nfs/dbraw/zinc/86/30/57/436863057.db2.gz QWNOYVYCQPISOW-SJORKVTESA-N 2 1 325.453 0.014 40 0 ECABMP C[N@H+]1CCC[C@@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294994 436863061 /nfs/dbraw/zinc/86/30/61/436863061.db2.gz QWNOYVYCQPISOW-SJORKVTESA-N 2 1 325.453 0.014 40 0 ECABMP CNC(=O)[C@H]1CN(C(=O)c2ccc(C[NH+](C)C)cc2)CC[N@@H+](C)C1 ZINC000585182332 439635314 /nfs/dbraw/zinc/63/53/14/439635314.db2.gz NUNZOMQNFAZJFG-MRXNPFEDSA-N 2 1 332.448 0.498 40 0 ECABMP O=C(c1cn([C@H]2CCC[NH2+]C2)nn1)N1CC[NH2+]C[C@@H]1c1ccncc1 ZINC000333353782 320916122 /nfs/dbraw/zinc/91/61/22/320916122.db2.gz BQHDKFTVNGJSTJ-GOEBONIOSA-N 2 1 341.419 0.384 40 0 ECABMP [NH3+]Cc1cn(-c2ccccc2C(=O)NCCC[NH+]2CCOCC2)cn1 ZINC000257332953 436873583 /nfs/dbraw/zinc/87/35/83/436873583.db2.gz XZLGMDMJDWSDAT-UHFFFAOYSA-N 2 1 343.431 0.783 40 0 ECABMP Cc1cncc(CN2CCC([N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 ZINC000585291573 439641310 /nfs/dbraw/zinc/64/13/10/439641310.db2.gz QIJIIMUCHBLDAX-KURKYZTESA-N 2 1 335.448 0.407 40 0 ECABMP C[NH+](C)CCC[NH2+]C[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O ZINC000585291861 439641492 /nfs/dbraw/zinc/64/14/92/439641492.db2.gz UMIBXGCPNCIRCF-MJGOQNOKSA-N 2 1 349.475 0.095 40 0 ECABMP CNC(=O)c1cnn2c1nccc2[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000257216874 277261912 /nfs/dbraw/zinc/26/19/12/277261912.db2.gz CWLMUNLKENNBKC-CYBMUJFWSA-N 2 1 342.447 0.972 40 0 ECABMP CNC(=O)c1cnn2c1nccc2[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000257216874 277261914 /nfs/dbraw/zinc/26/19/14/277261914.db2.gz CWLMUNLKENNBKC-CYBMUJFWSA-N 2 1 342.447 0.972 40 0 ECABMP C[C@]12C[N@H+](C3CC[NH2+]CC3)C[C@H]1C(=O)Nc1ccccc1C(=O)N2 ZINC000012337905 436050836 /nfs/dbraw/zinc/05/08/36/436050836.db2.gz LSVYDETULZJLGD-KSSFIOAISA-N 2 1 328.416 0.811 40 0 ECABMP CC1CCN(C(=O)C[N@H+]2CCc3nnc([C@@H]4CCC[NH2+]4)n3CC2)CC1 ZINC000019706304 202017351 /nfs/dbraw/zinc/01/73/51/202017351.db2.gz IZIYXFATRPBOKW-HNNXBMFYSA-N 2 1 346.479 0.819 40 0 ECABMP CC1CCN(C(=O)C[N@@H+]2CCc3nnc([C@@H]4CCC[NH2+]4)n3CC2)CC1 ZINC000019706304 202017355 /nfs/dbraw/zinc/01/73/55/202017355.db2.gz IZIYXFATRPBOKW-HNNXBMFYSA-N 2 1 346.479 0.819 40 0 ECABMP Cn1nnc2c1[C@H](COCC[NH+](C)C)C[N@@H+](CC1CCOCC1)C2 ZINC000096060687 436508590 /nfs/dbraw/zinc/50/85/90/436508590.db2.gz HBDUOGIMBGMCJF-HNNXBMFYSA-N 2 1 337.468 0.719 40 0 ECABMP C[N@@H+]1CCC[C@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294993 436864148 /nfs/dbraw/zinc/86/41/48/436864148.db2.gz QWNOYVYCQPISOW-IRXDYDNUSA-N 2 1 325.453 0.014 40 0 ECABMP C[N@H+]1CCC[C@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294993 436864154 /nfs/dbraw/zinc/86/41/54/436864154.db2.gz QWNOYVYCQPISOW-IRXDYDNUSA-N 2 1 325.453 0.014 40 0 ECABMP Cc1cc(CN2CCC(C[N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)no1 ZINC000585292117 439642006 /nfs/dbraw/zinc/64/20/06/439642006.db2.gz XXQPTJBIEXPHCY-ZACQAIPSSA-N 2 1 339.436 0.247 40 0 ECABMP Cc1cc(C[NH+]2CCC(C[N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)no1 ZINC000585292117 439642014 /nfs/dbraw/zinc/64/20/14/439642014.db2.gz XXQPTJBIEXPHCY-ZACQAIPSSA-N 2 1 339.436 0.247 40 0 ECABMP O=C(C[N@@H+]1CCC[C@H](c2nnc3n2CC[NH2+]CC3)C1)N1CCCCC1 ZINC000019709199 212055833 /nfs/dbraw/zinc/05/58/33/212055833.db2.gz SUKSSIGFAGWWHW-HNNXBMFYSA-N 2 1 346.479 0.616 40 0 ECABMP O=C(C[N@H+]1CCC[C@H](c2nnc3n2CC[NH2+]CC3)C1)N1CCCCC1 ZINC000019709199 212055835 /nfs/dbraw/zinc/05/58/35/212055835.db2.gz SUKSSIGFAGWWHW-HNNXBMFYSA-N 2 1 346.479 0.616 40 0 ECABMP CNC(=O)c1cnn2c1nccc2[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000257216875 277019240 /nfs/dbraw/zinc/01/92/40/277019240.db2.gz CWLMUNLKENNBKC-ZDUSSCGKSA-N 2 1 342.447 0.972 40 0 ECABMP CNC(=O)c1cnn2c1nccc2[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000257216875 277019241 /nfs/dbraw/zinc/01/92/41/277019241.db2.gz CWLMUNLKENNBKC-ZDUSSCGKSA-N 2 1 342.447 0.972 40 0 ECABMP C[NH+](C)CCOCc1nnn2c1C[N@@H+](CC1CCOCC1)CCC2 ZINC000096058836 436508420 /nfs/dbraw/zinc/50/84/20/436508420.db2.gz UWZQMJYZUYJRJQ-UHFFFAOYSA-N 2 1 337.468 0.989 40 0 ECABMP COc1ccc(C[N@@H+](C)C[C@]2(O)CCCN(C(=O)C[NH3+])CC2)cc1 ZINC000257340063 436875689 /nfs/dbraw/zinc/87/56/89/436875689.db2.gz ZEHJKHXIRHIRTG-SFHVURJKSA-N 2 1 335.448 0.829 40 0 ECABMP Cn1cc(C[N@@H+]2CCc3nnc([C@H]4CCC[NH+](C)C4)n3CC2)cn1 ZINC000072352749 216163007 /nfs/dbraw/zinc/16/30/07/216163007.db2.gz ZZXAWYQBGWBHFL-HNNXBMFYSA-N 2 1 329.452 0.879 40 0 ECABMP Cn1cc(C[NH+]2CCc3nnc([C@H]4CCC[N@H+](C)C4)n3CC2)cn1 ZINC000072352749 216163008 /nfs/dbraw/zinc/16/30/08/216163008.db2.gz ZZXAWYQBGWBHFL-HNNXBMFYSA-N 2 1 329.452 0.879 40 0 ECABMP Cn1cc(C[NH+]2CCc3nnc([C@H]4CCC[N@@H+](C)C4)n3CC2)cn1 ZINC000072352749 216163013 /nfs/dbraw/zinc/16/30/13/216163013.db2.gz ZZXAWYQBGWBHFL-HNNXBMFYSA-N 2 1 329.452 0.879 40 0 ECABMP [NH3+]CCc1ccc(C(=O)N[C@@H]2CCC[C@@H]([NH+]3CCOCC3)[C@@H]2O)cc1 ZINC000257204272 244130777 /nfs/dbraw/zinc/13/07/77/244130777.db2.gz ATTUYXUYDRYCPI-KZNAEPCWSA-N 2 1 347.459 0.532 40 0 ECABMP Cn1nnc2c1[C@@H](COCC[NH+](C)C)C[N@@H+](CC1CCOCC1)C2 ZINC000096060686 436508579 /nfs/dbraw/zinc/50/85/79/436508579.db2.gz HBDUOGIMBGMCJF-OAHLLOKOSA-N 2 1 337.468 0.719 40 0 ECABMP CC[N@@H+](Cc1ccncc1)C[C@@]1(O)CCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000257333612 436873370 /nfs/dbraw/zinc/87/33/70/436873370.db2.gz YCHBILQAIKHAOY-IBGZPJMESA-N 2 1 346.475 0.867 40 0 ECABMP C[NH+](C)CCCNc1nc(NCCN2CCOCC2)cc(C2CC2)n1 ZINC000329064221 437312154 /nfs/dbraw/zinc/31/21/54/437312154.db2.gz XHXBOKRHLFVNAL-UHFFFAOYSA-N 3 1 348.495 0.306 40 0 ECABMP CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CC[NH+](C)CC1 ZINC000022926968 436122039 /nfs/dbraw/zinc/12/20/39/436122039.db2.gz MUIRNODWUQLLIJ-YESZJQIVSA-N 2 1 337.512 0.652 40 0 biogenic,in-vitro ECABMP Cc1[nH+]ccn1CC(=O)N1CC[C@](O)(C[NH+]2CCC(F)(F)CC2)C1 ZINC000257274178 302714430 /nfs/dbraw/zinc/71/44/30/302714430.db2.gz NJWNLBAZINRSLJ-HNNXBMFYSA-N 2 1 342.390 0.886 40 0 ECABMP O=C(CC[NH+]1CCCCCC1)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257243499 244251301 /nfs/dbraw/zinc/25/13/01/244251301.db2.gz IHHPKOUPIHAJIW-GOSISDBHSA-N 2 1 339.480 0.548 40 0 ECABMP CC1CCN(C(=O)C[N@H+]2CCc3nnc([C@H]4CCC[NH2+]4)n3CC2)CC1 ZINC000019706305 212055488 /nfs/dbraw/zinc/05/54/88/212055488.db2.gz IZIYXFATRPBOKW-OAHLLOKOSA-N 2 1 346.479 0.819 40 0 ECABMP CC1CCN(C(=O)C[N@@H+]2CCc3nnc([C@H]4CCC[NH2+]4)n3CC2)CC1 ZINC000019706305 212055492 /nfs/dbraw/zinc/05/54/92/212055492.db2.gz IZIYXFATRPBOKW-OAHLLOKOSA-N 2 1 346.479 0.819 40 0 ECABMP Cn1cc(C[C@H]2[C@H](N3CC[NH+](C)CC3)CC[N@@H+]2C2CCOCC2)cn1 ZINC000096200969 436522346 /nfs/dbraw/zinc/52/23/46/436522346.db2.gz ZQCBHHVIHABOGO-MOPGFXCFSA-N 2 1 347.507 0.832 40 0 ECABMP Cn1cc(C[C@H]2[C@H](N3CC[NH+](C)CC3)CC[N@H+]2C2CCOCC2)cn1 ZINC000096200969 436522348 /nfs/dbraw/zinc/52/23/48/436522348.db2.gz ZQCBHHVIHABOGO-MOPGFXCFSA-N 2 1 347.507 0.832 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@H]2C[C@H]3C[N@H+](Cc4ccncc4)C[C@H]3O2)CC1 ZINC000096207259 436522854 /nfs/dbraw/zinc/52/28/54/436522854.db2.gz ABNZSEFCBPBTAX-RCCFBDPRSA-N 2 1 344.459 0.835 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@H]2C[C@H]3C[N@@H+](Cc4ccncc4)C[C@H]3O2)CC1 ZINC000096207259 436522857 /nfs/dbraw/zinc/52/28/57/436522857.db2.gz ABNZSEFCBPBTAX-RCCFBDPRSA-N 2 1 344.459 0.835 40 0 ECABMP C[N@@H+]1CCC[C@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294991 436864689 /nfs/dbraw/zinc/86/46/89/436864689.db2.gz QWNOYVYCQPISOW-DLBZAZTESA-N 2 1 325.453 0.014 40 0 ECABMP C[N@H+]1CCC[C@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294991 436864691 /nfs/dbraw/zinc/86/46/91/436864691.db2.gz QWNOYVYCQPISOW-DLBZAZTESA-N 2 1 325.453 0.014 40 0 ECABMP CNC(=O)c1cccc([C@@H]2C[NH2+]CCN2C(=O)C2CC[NH2+]CC2)c1 ZINC000257309394 436868143 /nfs/dbraw/zinc/86/81/43/436868143.db2.gz UAUDPMJOSDVMET-INIZCTEOSA-N 2 1 330.432 0.519 40 0 ECABMP Cn1cc(C[N@@H+]2CCc3nnc([C@@H]4CCC[NH+](C)C4)n3CC2)cn1 ZINC000072352748 216162583 /nfs/dbraw/zinc/16/25/83/216162583.db2.gz ZZXAWYQBGWBHFL-OAHLLOKOSA-N 2 1 329.452 0.879 40 0 ECABMP Cn1cc(C[NH+]2CCc3nnc([C@@H]4CCC[N@H+](C)C4)n3CC2)cn1 ZINC000072352748 216162585 /nfs/dbraw/zinc/16/25/85/216162585.db2.gz ZZXAWYQBGWBHFL-OAHLLOKOSA-N 2 1 329.452 0.879 40 0 ECABMP Cn1cc(C[NH+]2CCc3nnc([C@@H]4CCC[N@@H+](C)C4)n3CC2)cn1 ZINC000072352748 216162588 /nfs/dbraw/zinc/16/25/88/216162588.db2.gz ZZXAWYQBGWBHFL-OAHLLOKOSA-N 2 1 329.452 0.879 40 0 ECABMP O=C(C[NH+]1CCCCCC1)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257306196 436868652 /nfs/dbraw/zinc/86/86/52/436868652.db2.gz STGIXIQFXHXQLW-QGZVFWFLSA-N 2 1 325.453 0.158 40 0 ECABMP C[NH+]1CCc2nc(N)nc(-c3nc(N)nc4c3C[N@@H+](C)CC4)c2C1 ZINC000031772093 436232657 /nfs/dbraw/zinc/23/26/57/436232657.db2.gz QDOFXHLKZYKCIA-UHFFFAOYSA-N 2 1 326.408 0.074 40 0 in-vitro ECABMP C[NH+]1CCN(c2ncnc3c2CC[N@@H+](C2CCOCC2)CC3)CC1 ZINC000096255700 436528802 /nfs/dbraw/zinc/52/88/02/436528802.db2.gz ONHHUXRMXPAJRM-UHFFFAOYSA-N 2 1 331.464 0.808 40 0 ECABMP C[NH+]1CCN(c2ncnc3c2CC[N@H+](C2CCOCC2)CC3)CC1 ZINC000096255700 436528804 /nfs/dbraw/zinc/52/88/04/436528804.db2.gz ONHHUXRMXPAJRM-UHFFFAOYSA-N 2 1 331.464 0.808 40 0 ECABMP CC(C)NC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 ZINC000008297959 436026034 /nfs/dbraw/zinc/02/60/34/436026034.db2.gz AZLNHLQPMVGKDE-BMFZPTHFSA-N 2 1 334.468 0.575 40 0 biogenic,in-vitro ECABMP C[N@@H+](C1CCN(Cc2ccc(F)cc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291989 439641815 /nfs/dbraw/zinc/64/18/15/439641815.db2.gz UULLFOSLBMJPSO-KURKYZTESA-N 2 1 338.423 0.843 40 0 ECABMP CCCN1c2ccccc2[C@]2(NC(=[NH2+])NC(N3CCOCC3)=[NH+]2)C1=O ZINC000019330845 212017159 /nfs/dbraw/zinc/01/71/59/212017159.db2.gz YSGQYRWHYCYJKP-QGZVFWFLSA-N 2 1 342.403 0.202 40 0 ECABMP C[NH+](C)CCOCc1nnc2n1CC[N@H+](Cc1cccnc1)CC2 ZINC000096058870 436508452 /nfs/dbraw/zinc/50/84/52/436508452.db2.gz VAPFDRCQJGLJHK-UHFFFAOYSA-N 2 1 330.436 0.810 40 0 ECABMP COCC[NH+]1CCN(C(=O)c2ccccc2-n2cc(C[NH3+])cn2)CC1 ZINC000257255499 536871773 /nfs/dbraw/zinc/87/17/73/536871773.db2.gz KHSSATYVYCVQFD-UHFFFAOYSA-N 2 1 343.431 0.735 40 0 ECABMP Cc1ncsc1CN(C[C@@H]1CC[NH2+]C1)C(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262268232 165320006 /nfs/dbraw/zinc/32/00/06/165320006.db2.gz MSTGHERRRAQNAV-NFAWXSAZSA-N 2 1 338.477 0.767 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@@H]2C[C@H]3C[N@H+](Cc4ccncc4)C[C@H]3O2)CC1 ZINC000096207265 436523306 /nfs/dbraw/zinc/52/33/06/436523306.db2.gz ABNZSEFCBPBTAX-OKZBNKHCSA-N 2 1 344.459 0.835 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@@H]2C[C@H]3C[N@@H+](Cc4ccncc4)C[C@H]3O2)CC1 ZINC000096207265 436523309 /nfs/dbraw/zinc/52/33/09/436523309.db2.gz ABNZSEFCBPBTAX-OKZBNKHCSA-N 2 1 344.459 0.835 40 0 ECABMP CN(C)C(=O)C[N@H+]1CCOCC2(CC[NH+](C[C@@H]3CCOC3)CC2)C1 ZINC000096239856 436525886 /nfs/dbraw/zinc/52/58/86/436525886.db2.gz WWEFEEPZQQAOFL-INIZCTEOSA-N 2 1 339.480 0.526 40 0 ECABMP C[N@@H+]1CCC[C@@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294992 436864588 /nfs/dbraw/zinc/86/45/88/436864588.db2.gz QWNOYVYCQPISOW-IAGOWNOFSA-N 2 1 325.453 0.014 40 0 ECABMP C[N@H+]1CCC[C@@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257294992 436864591 /nfs/dbraw/zinc/86/45/91/436864591.db2.gz QWNOYVYCQPISOW-IAGOWNOFSA-N 2 1 325.453 0.014 40 0 ECABMP CNC(=O)c1cccc([C@H]2C[NH2+]CCN2C(=O)C2CC[NH2+]CC2)c1 ZINC000257309395 436868813 /nfs/dbraw/zinc/86/88/13/436868813.db2.gz UAUDPMJOSDVMET-MRXNPFEDSA-N 2 1 330.432 0.519 40 0 ECABMP Cn1cc(C[N@H+]2Cc3ccnn3C[C@H](COCC[NH+](C)C)C2)cn1 ZINC000096188960 436521417 /nfs/dbraw/zinc/52/14/17/436521417.db2.gz GDVVZEDZUHWCJO-MRXNPFEDSA-N 2 1 332.452 0.827 40 0 ECABMP Cn1cc(C[N@@H+]2Cc3ccnn3C[C@H](COCC[NH+](C)C)C2)cn1 ZINC000096188960 436521418 /nfs/dbraw/zinc/52/14/18/436521418.db2.gz GDVVZEDZUHWCJO-MRXNPFEDSA-N 2 1 332.452 0.827 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@H]2C[C@H]3C[N@H+](Cc4ccccn4)C[C@H]3O2)CC1 ZINC000096207382 436523563 /nfs/dbraw/zinc/52/35/63/436523563.db2.gz OLGUBBHKBVECRT-CGTJXYLNSA-N 2 1 344.459 0.835 40 0 ECABMP C[NH+]1CCN(C(=O)C[C@H]2C[C@H]3C[N@@H+](Cc4ccccn4)C[C@H]3O2)CC1 ZINC000096207382 436523567 /nfs/dbraw/zinc/52/35/67/436523567.db2.gz OLGUBBHKBVECRT-CGTJXYLNSA-N 2 1 344.459 0.835 40 0 ECABMP C[NH+](C)CCNC(=O)[C@H]1Cn2nccc2C[N@H+](Cc2ccncc2)C1 ZINC000096188843 436520503 /nfs/dbraw/zinc/52/05/03/436520503.db2.gz VFLFQZMYSFSILE-MRXNPFEDSA-N 2 1 342.447 0.588 40 0 ECABMP C[NH+](C)CCNC(=O)[C@H]1Cn2nccc2C[N@@H+](Cc2ccncc2)C1 ZINC000096188843 436520507 /nfs/dbraw/zinc/52/05/07/436520507.db2.gz VFLFQZMYSFSILE-MRXNPFEDSA-N 2 1 342.447 0.588 40 0 ECABMP CN1[C@@H](C(=O)NCC[NH+](C)C)C[C@H]2C[N@H+](Cc3ccsc3)C[C@H]21 ZINC000096185746 436518942 /nfs/dbraw/zinc/51/89/42/436518942.db2.gz KKCAZVPXVRHTQW-ARFHVFGLSA-N 2 1 336.505 0.930 40 0 ECABMP O=C(c1cn([C@H]2CCC[NH2+]C2)nn1)N1CC[NH2+]C[C@H]1c1ccncc1 ZINC000333353784 437268174 /nfs/dbraw/zinc/26/81/74/437268174.db2.gz BQHDKFTVNGJSTJ-HOCLYGCPSA-N 2 1 341.419 0.384 40 0 ECABMP CN1CC[NH+](C[C@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000248077226 436799125 /nfs/dbraw/zinc/79/91/25/436799125.db2.gz HOMKOLMDEUFOBL-QZTJIDSGSA-N 2 1 338.496 0.072 40 0 ECABMP CN1CC[NH+](C[C@@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000072369447 277107943 /nfs/dbraw/zinc/10/79/43/277107943.db2.gz HOMKOLMDEUFOBL-ROUUACIJSA-N 2 1 338.496 0.072 40 0 ECABMP C[NH+](C)CCCn1ccc2nc(N3CC[NH+](C)CC3)ncc2c1=O ZINC000009290421 211061669 /nfs/dbraw/zinc/06/16/69/211061669.db2.gz HSIABHYFMYJTQD-UHFFFAOYSA-N 2 1 330.436 0.495 40 0 ECABMP O=C(C[NH+]1CCCCCC1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257306195 436867884 /nfs/dbraw/zinc/86/78/84/436867884.db2.gz STGIXIQFXHXQLW-KRWDZBQOSA-N 2 1 325.453 0.158 40 0 ECABMP Cn1ccnc1CN[C@H]1CO[C@@H](C[N@@H+](C)CCc2ccccc2)[C@@H]1O ZINC000514289208 438812550 /nfs/dbraw/zinc/81/25/50/438812550.db2.gz ZSUPZPYQXAHUDB-JENIJYKNSA-N 2 1 344.459 0.813 40 0 biogenic,in-vitro ECABMP Cn1ccnc1C[NH2+][C@H]1CO[C@@H](C[N@H+](C)CCc2ccccc2)[C@@H]1O ZINC000514289208 438812553 /nfs/dbraw/zinc/81/25/53/438812553.db2.gz ZSUPZPYQXAHUDB-JENIJYKNSA-N 2 1 344.459 0.813 40 0 biogenic,in-vitro ECABMP CN1[C@@H](C(=O)NCC[NH+](C)C)C[C@@H]2C[N@H+](Cc3cccs3)C[C@@H]21 ZINC000096182611 436519718 /nfs/dbraw/zinc/51/97/18/436519718.db2.gz DPFRLMRBMWMQGJ-BMFZPTHFSA-N 2 1 336.505 0.930 40 0 ECABMP C[NH+](C)CCOCc1nnc2n1CC[N@H+](Cc1ccncc1)CC2 ZINC000096058871 436507974 /nfs/dbraw/zinc/50/79/74/436507974.db2.gz IWBAMTKDZCLWHD-UHFFFAOYSA-N 2 1 330.436 0.810 40 0 ECABMP