smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(O)cc1O ZINC000072147086 203170715 /nfs/dbraw/zinc/17/07/15/203170715.db2.gz YOWGHUHWNIICLI-HNNXBMFYSA-N 1 0 349.431 0.951 50 10 ECCARO O=C1NC(=S)N(C2CC2)C(=O)C1=CNCCC[NH+]1CCCCC1 ZINC000001873603 435961515 /nfs/dbraw/zinc/96/15/15/435961515.db2.gz HFOVRVYHLHUHIY-ACCUITESSA-N 1 0 336.461 0.742 50 10 ECCARO C[NH+](C)CCNC=C1C(=O)NC(=S)N(CCc2ccccc2)C1=O ZINC000002593489 435966777 /nfs/dbraw/zinc/96/67/77/435966777.db2.gz HUOIQRVQACZCMI-OWBHPGMISA-N 1 0 346.456 0.508 50 10 ECCARO O=c1[nH]nc2c(N3CCC[C@H]([NH2+]Cc4ccccc4O)C3)nccn12 ZINC000067350081 436712076 /nfs/dbraw/zinc/71/20/76/436712076.db2.gz QGUIGZZNAFGHHQ-ZDUSSCGKSA-N 1 0 340.387 0.882 50 10 ECCARO CCCCN1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)NC1=S ZINC000020024047 202029618 /nfs/dbraw/zinc/02/96/18/202029618.db2.gz XEHOPOPKLUVJMG-OUKQBFOZSA-N 1 0 338.477 0.989 50 10 ECCARO COc1ccc(N2CCN([C@H]3CCCN(C(=O)C[NH3+])C3)CC2)cc1 ZINC000072150036 203173413 /nfs/dbraw/zinc/17/34/13/203173413.db2.gz HSGRPIJCNUEYID-INIZCTEOSA-N 1 0 332.448 0.767 50 10 ECCARO CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963853 436034328 /nfs/dbraw/zinc/03/43/28/436034328.db2.gz CIYCPDCHJBTAQE-INIZCTEOSA-N 1 0 332.448 0.924 50 10 ECCARO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NN1CC[NH+](C)CC1 ZINC000013856408 436064038 /nfs/dbraw/zinc/06/40/38/436064038.db2.gz HQASBSAIDWOXTI-PTNGSMBKSA-N 1 0 344.375 0.953 50 10 ECCARO CC[C@@H](C)N1C(=O)C(=CNCC[NH+](CC)CC)C(=O)NC1=S ZINC000020292759 436111035 /nfs/dbraw/zinc/11/10/35/436111035.db2.gz CNCVRSWJSGHIIA-KPMWUXBGSA-N 1 0 326.466 0.844 50 10 ECCARO CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008702 207273028 /nfs/dbraw/zinc/27/30/28/207273028.db2.gz HMTMNTGOAQJGMM-MRXNPFEDSA-N 1 0 332.448 0.924 50 10 ECCARO COc1cccc(O)c1CN1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000015073313 436079204 /nfs/dbraw/zinc/07/92/04/436079204.db2.gz QWXHSGTUEQRWMW-NVXWUHKLSA-N 1 0 336.432 0.793 50 10 ECCARO COc1ccc(N2CCN(C(=O)N[C@H]3C[N@@H+](C)C[C@@H]3OC)CC2)cc1 ZINC000584901842 439626687 /nfs/dbraw/zinc/62/66/87/439626687.db2.gz AXOHLELOVPIMET-IRXDYDNUSA-N 1 0 348.447 0.856 50 10 ECCARO COCCS(=O)(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237080375 436723060 /nfs/dbraw/zinc/72/30/60/436723060.db2.gz IQJFLPZGGSAGMG-UHFFFAOYSA-N 1 0 331.413 0.301 50 10 ECCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)CO)C3)CC2)cc1 ZINC000072144510 216030547 /nfs/dbraw/zinc/03/05/47/216030547.db2.gz XJUPHFVJPJHOEU-INIZCTEOSA-N 1 0 333.432 0.801 50 10 ECCARO O=c1[nH]nc2c(N3CCC[C@@H]([NH2+]Cc4ccccc4O)C3)nccn12 ZINC000067350079 436712592 /nfs/dbraw/zinc/71/25/92/436712592.db2.gz QGUIGZZNAFGHHQ-CYBMUJFWSA-N 1 0 340.387 0.882 50 10 ECCARO CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000236816209 242367242 /nfs/dbraw/zinc/36/72/42/242367242.db2.gz HKAAYBWERLAYGS-KRWDZBQOSA-N 1 0 348.422 0.862 50 10 ECCARO COc1ccc(N2CCN(C(=O)C[NH2+]CCn3cccn3)CC2)cc1 ZINC000071879235 436023943 /nfs/dbraw/zinc/02/39/43/436023943.db2.gz DDCAPCWNRAAGPV-UHFFFAOYSA-N 1 0 343.431 0.830 50 10 ECCARO CC(=O)N1CCC[C@@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000236814751 534770782 /nfs/dbraw/zinc/77/07/82/534770782.db2.gz HKAAYBWERLAYGS-QGZVFWFLSA-N 1 0 348.422 0.862 50 10 ECCARO O=C([O-])[C@@H]1[NH2+]CCc2nc(-c3ccc(N4CC[NH2+]CC4)cc3)[nH]c21 ZINC000077440225 436238511 /nfs/dbraw/zinc/23/85/11/436238511.db2.gz SADBQXSYAOOOPF-OAHLLOKOSA-N 1 0 327.388 0.758 50 10 ECCARO O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1C[NH2+]CCO1 ZINC000238154522 436755918 /nfs/dbraw/zinc/75/59/18/436755918.db2.gz QYZXDXYXWUBHQF-INIZCTEOSA-N 1 0 337.395 0.391 50 10 ECCARO CC[C@@H](C)N1C(=O)C(=CNN2CC[NH+](C)CC2)C(=O)NC1=S ZINC000020333007 280104081 /nfs/dbraw/zinc/10/40/81/280104081.db2.gz LVENRHSKQIBCMG-OYVNLZQHSA-N 1 0 325.438 0.504 50 10 ECCARO O=C([O-])[C@H]1[NH2+]CCc2nc(-c3ccc(N4CC[NH2+]CC4)cc3)[nH]c21 ZINC000077440227 436237850 /nfs/dbraw/zinc/23/78/50/436237850.db2.gz SADBQXSYAOOOPF-HNNXBMFYSA-N 1 0 327.388 0.758 50 10 ECCARO CN(C)c1ccc([C@@H](CNS(C)(=O)=O)N2CC[NH+](C)CC2)cc1 ZINC000022589444 212308304 /nfs/dbraw/zinc/30/83/04/212308304.db2.gz DLPOAWWFFIIXIT-MRXNPFEDSA-N 1 0 340.493 0.590 50 10 ECCARO O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1C[NH2+]CCO1 ZINC000188101601 437526998 /nfs/dbraw/zinc/52/69/98/437526998.db2.gz QYZXDXYXWUBHQF-MRXNPFEDSA-N 1 0 337.395 0.391 50 10 ECCARO CC(C)CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccc(O)cc1O ZINC000072147087 216033536 /nfs/dbraw/zinc/03/35/36/216033536.db2.gz YOWGHUHWNIICLI-OAHLLOKOSA-N 1 0 349.431 0.951 50 10 ECCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(CC(N)=O)C3)CC2)cc1 ZINC000072156899 216046882 /nfs/dbraw/zinc/04/68/82/216046882.db2.gz YCIBVZMAZMXFHC-MRXNPFEDSA-N 1 0 332.448 0.767 50 10 ECCARO CCCCN1C(=O)C(=CNN2CC[NH+](C)CC2)C(=O)NC1=S ZINC000020332036 212119341 /nfs/dbraw/zinc/11/93/41/212119341.db2.gz CEEOLUGCMJKTQO-ZHACJKMWSA-N 1 0 325.438 0.506 50 10 ECCARO CCNS(=O)(=O)NCc1ccc(N2CC[NH+](CC)CC2)c(F)c1 ZINC000071914597 436031162 /nfs/dbraw/zinc/03/11/62/436031162.db2.gz ARFTZKNZFVEXGC-UHFFFAOYSA-N 1 0 344.456 0.912 50 10 ECCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(CC(N)=O)C3)CC2)cc1 ZINC000072156901 216047505 /nfs/dbraw/zinc/04/75/05/216047505.db2.gz YCIBVZMAZMXFHC-INIZCTEOSA-N 1 0 332.448 0.767 50 10 ECCARO O=S(=O)(NCc1ccc(N2CC[NH2+]CC2)c(F)c1)c1c[nH]cn1 ZINC000237703747 436743054 /nfs/dbraw/zinc/74/30/54/436743054.db2.gz HLCPAMIENCCRID-UHFFFAOYSA-N 1 0 339.396 0.437 50 10 ECCARO CC[C@H](C)N1C(=O)C(=CNCC[NH+](CC)CC)C(=O)NC1=S ZINC000020292761 287594968 /nfs/dbraw/zinc/59/49/68/287594968.db2.gz CNCVRSWJSGHIIA-OCUQMRJBSA-N 1 0 326.466 0.844 50 10 ECCARO CCN1C(=O)C(=CNCC[NH+](CC)CC)C(=O)N(CC)C1=S ZINC000020023386 212094298 /nfs/dbraw/zinc/09/42/98/212094298.db2.gz JENLVSVRPRTKFC-UHFFFAOYSA-N 1 0 326.466 0.797 50 10 ECCARO CC[C@H](C)N1C(=O)C(=CNN2CC[NH+](C)CC2)C(=O)NC1=S ZINC000020333011 280732013 /nfs/dbraw/zinc/73/20/13/280732013.db2.gz LVENRHSKQIBCMG-SPQRFVMMSA-N 1 0 325.438 0.504 50 10 ECCARO CN1C[C@@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)CC1=O ZINC000237052507 436721875 /nfs/dbraw/zinc/72/18/75/436721875.db2.gz CNYLJBVRTZRQTM-ZDUSSCGKSA-N 1 0 334.395 0.330 50 10 ECCARO CN(C)c1ccc([C@H](CNS(C)(=O)=O)N2CC[NH+](C)CC2)cc1 ZINC000022589441 282294862 /nfs/dbraw/zinc/29/48/62/282294862.db2.gz DLPOAWWFFIIXIT-INIZCTEOSA-N 1 0 340.493 0.590 50 10 ECCARO CC[C@@H](C)N1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)NC1=S ZINC000020290861 202037052 /nfs/dbraw/zinc/03/70/52/202037052.db2.gz MVLAHIFZBNPYJL-RVROTUBLSA-N 1 0 338.477 0.988 50 10 ECCARO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NN1CC[NH+](C)CC1 ZINC000100270331 436547823 /nfs/dbraw/zinc/54/78/23/436547823.db2.gz HQASBSAIDWOXTI-RVDMUPIBSA-N 1 0 344.375 0.953 50 10 ECCARO COCC[NH2+]CC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000237202933 436727976 /nfs/dbraw/zinc/72/79/76/436727976.db2.gz QXQZNLYPAGZXQM-UHFFFAOYSA-N 1 0 339.411 0.639 50 10 ECCARO Cn1cnc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000004337842 435976625 /nfs/dbraw/zinc/97/66/25/435976625.db2.gz WEVVJOSIPMRENS-UHFFFAOYSA-N 1 0 349.460 0.650 50 10 ECCARO CCN1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)N(CC)C1=S ZINC000019949048 202028131 /nfs/dbraw/zinc/02/81/31/202028131.db2.gz BJVWIPXTJNWPMB-UHFFFAOYSA-N 1 0 338.477 0.941 50 10 ECCARO CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008704 207272242 /nfs/dbraw/zinc/27/22/42/207272242.db2.gz HMTMNTGOAQJGMM-INIZCTEOSA-N 1 0 332.448 0.924 50 10 ECCARO CN1C(=O)C(=CNCC[NH+](C)C)C(=O)N(c2ccccc2)C1=S ZINC000019995510 289151773 /nfs/dbraw/zinc/15/17/73/289151773.db2.gz XPGFQAPTULPQSA-ACCUITESSA-N 1 0 332.429 0.812 50 10 ECCARO COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963872 436035643 /nfs/dbraw/zinc/03/56/43/436035643.db2.gz HPDUNUCMKFOJQI-INIZCTEOSA-N 1 0 348.447 0.160 50 10 ECCARO C[NH+](C)CCNC=C1C(=O)NC(=S)N(CCc2ccccc2)C1=O ZINC000101179509 219118388 /nfs/dbraw/zinc/11/83/88/219118388.db2.gz HUOIQRVQACZCMI-WYMLVPIESA-N 1 0 346.456 0.508 50 10 ECCARO C[NH+](C)CCCNC=C1C(=O)NC(=S)N(C2CCCCC2)C1=O ZINC000002228180 435964262 /nfs/dbraw/zinc/96/42/62/435964262.db2.gz HEOWZAUTYIODHE-ACCUITESSA-N 1 0 338.477 0.988 50 10 ECCARO O=S(=O)(CC[NH2+]Cc1ccc2c(c1)CCO2)N1CCOCC1 ZINC000071857599 436017267 /nfs/dbraw/zinc/01/72/67/436017267.db2.gz CXGCREPKVCSAID-UHFFFAOYSA-N 1 0 326.418 0.373 50 10 ECCARO O=C(NCc1ccc(N2CCOCC2)c(F)c1)[C@H]1C[C@H](F)C[NH2+]1 ZINC000188730989 437568386 /nfs/dbraw/zinc/56/83/86/437568386.db2.gz BWUREQRUAYAISK-GXTWGEPZSA-N 1 0 325.359 0.979 50 10 ECCARO COc1ccc(N2CCN(C(=O)CN3CC[N@H+](C)C[C@H]3C)CC2)cc1 ZINC000089938924 436421907 /nfs/dbraw/zinc/42/19/07/436421907.db2.gz UCRTYODXRDYNOA-MRXNPFEDSA-N 1 0 346.475 0.980 50 10 ECCARO COc1ccc(O)c(CN2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)c1 ZINC000011839418 211254593 /nfs/dbraw/zinc/25/45/93/211254593.db2.gz KFPMXNJUGUGVBI-SJLPKXTDSA-N 1 0 336.432 0.793 50 10 ECCARO COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963871 211023963 /nfs/dbraw/zinc/02/39/63/211023963.db2.gz HPDUNUCMKFOJQI-MRXNPFEDSA-N 1 0 348.447 0.160 50 10 ECCARO COc1ccc(N2CCN([C@@H]3CCCN(C(=O)C[NH3+])C3)CC2)cc1 ZINC000072150035 216037535 /nfs/dbraw/zinc/03/75/35/216037535.db2.gz HSGRPIJCNUEYID-MRXNPFEDSA-N 1 0 332.448 0.767 50 10 ECCARO CC[C@H](C)N1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)NC1=S ZINC000020290863 212116542 /nfs/dbraw/zinc/11/65/42/212116542.db2.gz MVLAHIFZBNPYJL-OWRWYXLESA-N 1 0 338.477 0.988 50 10 ECCARO CCCCN1C(=O)C(=CNCC[NH+](CC)CC)C(=O)NC1=S ZINC000019995460 212093866 /nfs/dbraw/zinc/09/38/66/212093866.db2.gz XKMAQUMUTZQSBT-VAWYXSNFSA-N 1 0 326.466 0.845 50 10 ECCARO COc1ccc(N2CCN(C(=O)CN3CC[N@H+](C)C[C@@H]3C)CC2)cc1 ZINC000089938926 436420700 /nfs/dbraw/zinc/42/07/00/436420700.db2.gz UCRTYODXRDYNOA-INIZCTEOSA-N 1 0 346.475 0.980 50 10 ECCARO NC(=O)N1CCC[C@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237897811 436747293 /nfs/dbraw/zinc/74/72/93/436747293.db2.gz YXPGJCQEBRDNSB-HNNXBMFYSA-N 1 0 349.410 0.395 50 10 ECCARO C[N+](C)(C)CCNC=C1C(=O)NC(=S)N(C2CCCCC2)C1=O ZINC000006025076 280177869 /nfs/dbraw/zinc/17/78/69/280177869.db2.gz QOLLKLJYGLTWTF-UHFFFAOYSA-O 1 0 339.485 0.742 50 10 ECCARO O=C(NCc1ccc(N2CC[NH2+]CC2)c(F)c1)c1ccc(=O)[nH]n1 ZINC000237692424 436741027 /nfs/dbraw/zinc/74/10/27/436741027.db2.gz AUJUCLOVKRAORA-UHFFFAOYSA-N 1 0 331.351 0.249 50 10 ECCARO COc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2(C)C)cc1 ZINC000077357457 436233344 /nfs/dbraw/zinc/23/33/44/436233344.db2.gz OPOFIASMBPTRPL-ZBFHGGJFSA-N 1 0 333.432 0.845 50 10 ECCARO CN1C[C@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)CC1=O ZINC000237053302 436722318 /nfs/dbraw/zinc/72/23/18/436722318.db2.gz CNYLJBVRTZRQTM-CYBMUJFWSA-N 1 0 334.395 0.330 50 10 ECCARO Cn1nc(C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)ccc1=O ZINC000237728337 436742547 /nfs/dbraw/zinc/74/25/47/436742547.db2.gz ZOGQYDWZGQARHK-UHFFFAOYSA-N 1 0 345.378 0.259 50 10 ECCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)CO)C3)CC2)cc1 ZINC000072144509 216030687 /nfs/dbraw/zinc/03/06/87/216030687.db2.gz XJUPHFVJPJHOEU-MRXNPFEDSA-N 1 0 333.432 0.801 50 10 ECCARO CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963854 211024862 /nfs/dbraw/zinc/02/48/62/211024862.db2.gz CIYCPDCHJBTAQE-MRXNPFEDSA-N 1 0 332.448 0.924 50 10 ECCARO