smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNc1nc([C@H]2CCCN2)nc2c1CCN(C(=O)c1cccc(OCC[NH+](C)C)c1)C2 ZINC000019707163 558969210 /nfs/dbraw/zinc/96/92/10/558969210.db2.gz SCNNFKWQCFONDW-LJQANCHMSA-N 1 3 424.549 2.082 40 0 HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019086282 569345317 /nfs/dbraw/zinc/34/53/17/569345317.db2.gz QKSWRLUEVKNXTK-UXPWSPDFSA-N 1 3 404.530 2.306 40 0 HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019086282 569345318 /nfs/dbraw/zinc/34/53/18/569345318.db2.gz QKSWRLUEVKNXTK-UXPWSPDFSA-N 1 3 404.530 2.306 40 0 HEABHO COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNC4CC[NH+](C)CC4)O3)no2)cc1 ZINC000077263339 291207826 /nfs/dbraw/zinc/20/78/26/291207826.db2.gz ZKOSZOKGYSBARL-QNWVGRARSA-N 1 3 415.534 2.485 40 0 biogenic,in-vitro HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000036734307 557851452 /nfs/dbraw/zinc/85/14/52/557851452.db2.gz QKSWRLUEVKNXTK-DBVUQKKJSA-N 1 3 404.530 2.306 40 0 HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734307 557851454 /nfs/dbraw/zinc/85/14/54/557851454.db2.gz QKSWRLUEVKNXTK-DBVUQKKJSA-N 1 3 404.530 2.306 40 0 HEABHO CCOC(=O)[C@@]12C[N@H+](CCN(C)C)C[C@@H]1CN(Cc1ccc(OC)cc1)CCC2 ZINC000096055940 559093751 /nfs/dbraw/zinc/09/37/51/559093751.db2.gz UPFLTZIRUOKUSL-REWPJTCUSA-N 1 3 403.567 2.334 40 0 HEABHO CCOC(=O)[C@@]12C[N@@H+](CCN(C)C)C[C@@H]1CN(Cc1ccc(OC)cc1)CCC2 ZINC000096055940 559093752 /nfs/dbraw/zinc/09/37/52/559093752.db2.gz UPFLTZIRUOKUSL-REWPJTCUSA-N 1 3 403.567 2.334 40 0 HEABHO O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCCN(CC2CC2)C1 ZINC000019699628 558966775 /nfs/dbraw/zinc/96/67/75/558966775.db2.gz NUVABSWTDQJJRP-OAQYLSRUSA-N 1 3 410.562 2.490 40 0 HEABHO CN(C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156162 559100250 /nfs/dbraw/zinc/10/02/50/559100250.db2.gz ZNOSZEBMGGWHQG-PZJWPPBQSA-N 1 3 418.545 2.495 40 0 HEABHO CN(C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156162 559100252 /nfs/dbraw/zinc/10/02/52/559100252.db2.gz ZNOSZEBMGGWHQG-PZJWPPBQSA-N 1 3 418.545 2.495 40 0 HEABHO CN(C)[C@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156161 559100268 /nfs/dbraw/zinc/10/02/68/559100268.db2.gz ZNOSZEBMGGWHQG-CTNGQTDRSA-N 1 3 418.545 2.495 40 0 HEABHO CN(C)[C@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156161 559100269 /nfs/dbraw/zinc/10/02/69/559100269.db2.gz ZNOSZEBMGGWHQG-CTNGQTDRSA-N 1 3 418.545 2.495 40 0 HEABHO Cc1ccc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)cc12 ZINC000004133524 560600610 /nfs/dbraw/zinc/60/06/10/560600610.db2.gz MGUKQIMGQPDNEU-UHFFFAOYSA-N 1 3 417.623 2.335 40 0 HEABHO O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCCN(CC2CC2)C1 ZINC000019699629 558966678 /nfs/dbraw/zinc/96/66/78/558966678.db2.gz NUVABSWTDQJJRP-NRFANRHFSA-N 1 3 410.562 2.490 40 0 HEABHO Cc1cc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000004133507 560600510 /nfs/dbraw/zinc/60/05/10/560600510.db2.gz GYSJCGZMBASKGR-UHFFFAOYSA-N 1 3 417.623 2.335 40 0 HEABHO Cc1cc2cc(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000004133569 560600636 /nfs/dbraw/zinc/60/06/36/560600636.db2.gz JDXIRETXJKDOOD-UHFFFAOYSA-N 1 3 417.623 2.335 40 0 HEABHO C[NH2+]CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 ZINC000257234978 568786222 /nfs/dbraw/zinc/78/62/22/568786222.db2.gz GVVZEROZMDQPPM-WKDRNLAYSA-N 1 3 421.557 2.169 40 0 HEABHO COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCCN(C)C)no2)cc1 ZINC000008623695 291207820 /nfs/dbraw/zinc/20/78/20/291207820.db2.gz FTFYFVZJGCKBBV-ROUUACIJSA-N 1 3 400.523 2.186 40 0 biogenic,in-vitro HEABHO CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CC[NH3+])CC1 ZINC000257269359 568795401 /nfs/dbraw/zinc/79/54/01/568795401.db2.gz MPQJNQPEGOIODB-WKDRNLAYSA-N 1 3 421.557 2.298 40 0 HEABHO CCN1CC[C@@]2(C[N@H+](CCOC)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036431 559090131 /nfs/dbraw/zinc/09/01/31/559090131.db2.gz ROUGFZIXTBYORB-XMMPIXPASA-N 1 3 415.578 2.478 40 0 HEABHO CCN1CC[C@@]2(C[N@@H+](CCOC)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036431 559090132 /nfs/dbraw/zinc/09/01/32/559090132.db2.gz ROUGFZIXTBYORB-XMMPIXPASA-N 1 3 415.578 2.478 40 0 HEABHO COc1cc(CNC[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585273939 559118440 /nfs/dbraw/zinc/11/84/40/559118440.db2.gz TZXPHMDEVWFKSJ-QHCPKHFHSA-N 1 3 414.550 2.152 40 0 HEABHO COCCN1CC2(c3ccccc3)C[NH+](CCOC)CC(c3ccccc3)(C1)C2=O ZINC000020470294 568610814 /nfs/dbraw/zinc/61/08/14/568610814.db2.gz PRSDQECHDQYLMW-UHFFFAOYSA-N 1 3 408.542 2.356 40 0 HEABHO Cc1cccc2cc(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)c(=O)[nH]c12 ZINC000004133482 560600525 /nfs/dbraw/zinc/60/05/25/560600525.db2.gz KGEFHTOILZPXIC-UHFFFAOYSA-N 1 3 403.596 2.026 40 0 HEABHO C[NH2+]CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 ZINC000257222283 568782735 /nfs/dbraw/zinc/78/27/35/568782735.db2.gz DSRUDZMWAIVUIL-IVOMFYJKSA-N 1 3 421.557 2.169 40 0 HEABHO C[NH+]1CCC(NC[C@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)CC1 ZINC000077263005 291205455 /nfs/dbraw/zinc/20/54/55/291205455.db2.gz UFJYVIIACAMNRP-ACIOBRDBSA-N 1 3 415.534 2.388 40 0 biogenic,in-vitro HEABHO Cc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H](N)CCCC[NH3+])CC3)n2)s1 ZINC000585263360 559111954 /nfs/dbraw/zinc/11/19/54/559111954.db2.gz DUVILJPHNDHRIY-INIZCTEOSA-N 1 3 417.583 2.456 40 0 HEABHO Cc1ccc2cc(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000004133461 560600506 /nfs/dbraw/zinc/60/05/06/560600506.db2.gz KCGXXMZCEDOVMO-UHFFFAOYSA-N 1 3 403.596 2.026 40 0 HEABHO Cc1ccc(C[NH+]2CCC3(CCc4nnc(C(=O)NCCN(C)C)n4C3)CC2)s1 ZINC000306131727 568893890 /nfs/dbraw/zinc/89/38/90/568893890.db2.gz KNWFEJULSBQCLH-UHFFFAOYSA-N 1 3 416.595 2.168 40 0 HEABHO CNc1nc([C@@H]2CCCN2)nc2c1CCN(C(=O)c1cccc(OCC[NH+](C)C)c1)C2 ZINC000019707161 558969258 /nfs/dbraw/zinc/96/92/58/558969258.db2.gz SCNNFKWQCFONDW-IBGZPJMESA-N 1 3 424.549 2.082 40 0 HEABHO CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)CC[NH3+])CC1 ZINC000257272925 568796337 /nfs/dbraw/zinc/79/63/37/568796337.db2.gz NEKRCVYQGIKPPG-IVOMFYJKSA-N 1 3 421.557 2.298 40 0 HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000036734303 557851435 /nfs/dbraw/zinc/85/14/35/557851435.db2.gz QKSWRLUEVKNXTK-VDGAXYAQSA-N 1 3 404.530 2.306 40 0 HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734303 557851438 /nfs/dbraw/zinc/85/14/38/557851438.db2.gz QKSWRLUEVKNXTK-VDGAXYAQSA-N 1 3 404.530 2.306 40 0 HEABHO CN(C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156160 559100237 /nfs/dbraw/zinc/10/02/37/559100237.db2.gz ZNOSZEBMGGWHQG-TZIWHRDSSA-N 1 3 418.545 2.495 40 0 HEABHO CN(C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156160 559100239 /nfs/dbraw/zinc/10/02/39/559100239.db2.gz ZNOSZEBMGGWHQG-TZIWHRDSSA-N 1 3 418.545 2.495 40 0 HEABHO CCN1CC[C@]2(C[N@H+](CCOC)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036430 559090170 /nfs/dbraw/zinc/09/01/70/559090170.db2.gz ROUGFZIXTBYORB-DEOSSOPVSA-N 1 3 415.578 2.478 40 0 HEABHO CCN1CC[C@]2(C[N@@H+](CCOC)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036430 559090171 /nfs/dbraw/zinc/09/01/71/559090171.db2.gz ROUGFZIXTBYORB-DEOSSOPVSA-N 1 3 415.578 2.478 40 0 HEABHO CN(C)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](Cc3ccccc3)C[C@H]2C1=O ZINC000012231865 558358056 /nfs/dbraw/zinc/35/80/56/558358056.db2.gz LMUGFCMEFJWEFP-RDPSFJRHSA-N 1 3 406.530 2.215 40 0 HEABHO CN(C)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](Cc3ccccc3)C[C@H]2C1=O ZINC000012231865 558358058 /nfs/dbraw/zinc/35/80/58/558358058.db2.gz LMUGFCMEFJWEFP-RDPSFJRHSA-N 1 3 406.530 2.215 40 0 HEABHO COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCC[NH+](C)C)cc3)C[C@@H]2O)cc1 ZINC000585270887 559116478 /nfs/dbraw/zinc/11/64/78/559116478.db2.gz CDTCOEKUAXGLBK-ZEQRLZLVSA-N 1 3 413.562 2.313 40 0 HEABHO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1cccc(OCCN2CCCC2)c1 ZINC000257234937 568786159 /nfs/dbraw/zinc/78/61/59/568786159.db2.gz GVRGPEHUNCBOJW-YPAWHYETSA-N 1 3 401.551 2.269 40 0 HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019086286 569345266 /nfs/dbraw/zinc/34/52/66/569345266.db2.gz QKSWRLUEVKNXTK-AHRSYUTCSA-N 1 3 404.530 2.306 40 0 HEABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019086286 569345267 /nfs/dbraw/zinc/34/52/67/569345267.db2.gz QKSWRLUEVKNXTK-AHRSYUTCSA-N 1 3 404.530 2.306 40 0 HEABHO CN(C)[C@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156163 559100211 /nfs/dbraw/zinc/10/02/11/559100211.db2.gz ZNOSZEBMGGWHQG-FPOVZHCZSA-N 1 3 418.545 2.495 40 0 HEABHO CN(C)[C@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156163 559100213 /nfs/dbraw/zinc/10/02/13/559100213.db2.gz ZNOSZEBMGGWHQG-FPOVZHCZSA-N 1 3 418.545 2.495 40 0 HEABHO COc1cc(CNC[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585273937 559118485 /nfs/dbraw/zinc/11/84/85/559118485.db2.gz TZXPHMDEVWFKSJ-HSZRJFAPSA-N 1 3 414.550 2.152 40 0 HEABHO Cc1ccc2cc(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000004133498 560600488 /nfs/dbraw/zinc/60/04/88/560600488.db2.gz RDKHEAONSOKJET-UHFFFAOYSA-N 1 3 417.623 2.335 40 0 HEABHO CN(C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(COc2ccccc2)on1 ZINC000015673570 291204984 /nfs/dbraw/zinc/20/49/84/291204984.db2.gz USXOQLDYXWDRMW-ROUUACIJSA-N 1 3 400.523 2.090 40 0 biogenic,in-vitro HEABHO