smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccccc1C[NH+]1CCC2(CC1)Nc1ccccc1C1=NCCN12 ZINC000072327120 203201102 /nfs/dbraw/zinc/20/11/02/203201102.db2.gz AXMZHWKIFQMURJ-UHFFFAOYSA-N 1 0 348.450 2.872 40 10 EFCBRO Nc1ccc(N[N+](=O)c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000104243651 204101311 /nfs/dbraw/zinc/10/13/11/204101311.db2.gz FYAFMXHXXYYAIY-PFONDFGASA-N 1 0 348.231 2.919 40 10 EFCBRO CN1CC[NH+]([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000021486636 290054652 /nfs/dbraw/zinc/05/46/52/290054652.db2.gz BFFBQQGTYYGIFR-LJQANCHMSA-N 1 0 334.423 2.672 40 10 EFCBRO COc1ccc2c(c1O)C[N@@H+](C)C[C@H]2Cc1cccc(O)c1OC ZINC000003848599 471455282 /nfs/dbraw/zinc/45/52/82/471455282.db2.gz FRTDCTHKRLVRLZ-CYBMUJFWSA-N 1 0 329.396 2.887 40 10 EFCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NC[C@@H](O)CO)c2c1 ZINC000005119347 471486501 /nfs/dbraw/zinc/48/65/01/471486501.db2.gz ZTFCJHHWDCOOOK-LLVKDONJSA-N 1 0 332.787 2.815 40 10 EFCBRO COc1ccc(CC[N@H+](C)Cc2cc3c(cc2O)OCO3)cc1OC ZINC000008728425 471702378 /nfs/dbraw/zinc/70/23/78/471702378.db2.gz JERPYTRLNZLCCL-UHFFFAOYSA-N 1 0 345.395 2.813 40 10 EFCBRO Cc1ccc(O)c(C[N@@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1 ZINC000012122134 471764667 /nfs/dbraw/zinc/76/46/67/471764667.db2.gz SAZDHSAIMVFWAX-UHFFFAOYSA-N 1 0 348.406 2.817 40 10 EFCBRO Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2CCC[N@H+]2C[C@H]1C ZINC000019570595 471981627 /nfs/dbraw/zinc/98/16/27/471981627.db2.gz AZCWKAKLOGJEEH-YLJYHZDGSA-N 1 0 329.488 2.500 40 10 EFCBRO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2c(O)ccc3ccccc32)N1 ZINC000022241445 472012246 /nfs/dbraw/zinc/01/22/46/472012246.db2.gz HKWVYIDUKDXEFK-QGZVFWFLSA-N 1 0 329.363 2.991 40 10 EFCBRO Cc1cccc(N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)c1 ZINC000028788122 524558173 /nfs/dbraw/zinc/55/81/73/524558173.db2.gz MAGHHQHGKNHDOA-UHFFFAOYSA-N 1 0 326.396 2.752 40 10 EFCBRO Cc1cc(C)nc(SC[C@@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)n1 ZINC000055212178 214290043 /nfs/dbraw/zinc/29/00/43/214290043.db2.gz YKMGPLLJVCPUMA-IRXDYDNUSA-N 1 0 344.484 2.939 40 10 EFCBRO O[C@@]1(c2ccccc2)CN2CCCSC2=[N+]1Cc1ccccc1 ZINC000004176390 210139693 /nfs/dbraw/zinc/13/96/93/210139693.db2.gz OWXFRFYSAVFLDY-LJQANCHMSA-N 1 0 325.457 2.853 40 10 EFCBRO Cc1nc([C@@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[nH]1 ZINC000019285237 212010842 /nfs/dbraw/zinc/01/08/42/212010842.db2.gz VGSIMGXMMCTGGC-QGZVFWFLSA-N 1 0 338.455 2.668 40 10 EFCBRO CC(C)C(=O)N1CC2(C1)CC[NH+](Cc1ccc(N(C)C)cc1)CC2 ZINC000096070978 473289551 /nfs/dbraw/zinc/28/95/51/473289551.db2.gz LTEJQHDRGJIRGE-UHFFFAOYSA-N 1 0 329.488 2.833 40 10 EFCBRO Cc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000012117856 471764419 /nfs/dbraw/zinc/76/44/19/471764419.db2.gz PXZMSPHYVIZUCM-UHFFFAOYSA-N 1 0 338.455 2.627 40 10 EFCBRO C[N@@H+]1CCC[C@@H](CNC(=O)c2cccc(O)c2O)[C@H]1c1cccs1 ZINC000248709367 474411540 /nfs/dbraw/zinc/41/15/40/474411540.db2.gz BXLSOHHDSPUHFN-LRDDRELGSA-N 1 0 346.452 2.972 40 10 EFCBRO Cc1cc(C)nc(SC[C@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)n1 ZINC000055212181 214289882 /nfs/dbraw/zinc/28/98/82/214289882.db2.gz YKMGPLLJVCPUMA-IAGOWNOFSA-N 1 0 344.484 2.939 40 10 EFCBRO CCN1CCc2cc(C[N@@H+]3CC[C@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000072344571 216159428 /nfs/dbraw/zinc/15/94/28/216159428.db2.gz UZJRGPRKWHFMLL-SFHVURJKSA-N 1 0 341.499 2.950 40 10 EFCBRO Cc1cc(C)n(C2CC[NH+](Cc3ccc(N(C)CCO)cc3)CC2)n1 ZINC000019656852 212053354 /nfs/dbraw/zinc/05/33/54/212053354.db2.gz BVNUQRTWBNJMKI-UHFFFAOYSA-N 1 0 342.487 2.766 40 10 EFCBRO C[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCC[N@H+](C)C3)cc2)C1 ZINC000260559680 474971683 /nfs/dbraw/zinc/97/16/83/474971683.db2.gz PVFWEJSSCROCRW-AEFFLSMTSA-N 1 0 329.488 2.881 40 10 EFCBRO Cc1cc(C)nc(SC[C@@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)n1 ZINC000055212180 214290313 /nfs/dbraw/zinc/29/03/13/214290313.db2.gz YKMGPLLJVCPUMA-DLBZAZTESA-N 1 0 344.484 2.939 40 10 EFCBRO COc1ccc([N+]2=C3SCCCN3[C@@](O)(c3cccs3)C2)cc1 ZINC000022405144 212295054 /nfs/dbraw/zinc/29/50/54/212295054.db2.gz BZNQKHYZXSRKMC-KRWDZBQOSA-N 1 0 347.485 2.927 40 10 EFCBRO CC[NH+](CC)CCOc1cccc2c1C(=O)c1c(O)cccc1C2=O ZINC000004783342 210277104 /nfs/dbraw/zinc/27/71/04/210277104.db2.gz YYONKABVTKIICL-UHFFFAOYSA-N 1 0 339.391 2.888 40 10 EFCBRO CC[NH+](CC)Cc1cc(-n2cnc3c2nc[nH]c3=S)ccc1O ZINC000005840109 471523385 /nfs/dbraw/zinc/52/33/85/471523385.db2.gz RJMRTBARFCPDKR-UHFFFAOYSA-N 1 0 329.429 2.652 40 10 EFCBRO C[n+]1cccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)c1 ZINC000006202281 471535610 /nfs/dbraw/zinc/53/56/10/471535610.db2.gz FGVJOCLRUDDKQB-ACUNGTFPSA-O 1 0 334.443 2.538 40 10 EFCBRO Nc1ccc(CN(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420400 479443808 /nfs/dbraw/zinc/44/38/08/479443808.db2.gz HKRXLVXVOCORKH-GOSISDBHSA-N 1 0 328.437 2.582 40 10 EFCBRO COc1ccc([N+]2=C3SCCCN3[C@](O)(c3cccs3)C2)cc1 ZINC000022405146 202084060 /nfs/dbraw/zinc/08/40/60/202084060.db2.gz BZNQKHYZXSRKMC-QGZVFWFLSA-N 1 0 347.485 2.927 40 10 EFCBRO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2c(O)ccc3ccccc32)N1 ZINC000022241447 283410144 /nfs/dbraw/zinc/41/01/44/283410144.db2.gz HKWVYIDUKDXEFK-KRWDZBQOSA-N 1 0 329.363 2.991 40 10 EFCBRO CCN(CC)C(=O)NCc1ccc(N2CC[NH+](CC)CC2)c(F)c1 ZINC000078605563 202397054 /nfs/dbraw/zinc/39/70/54/202397054.db2.gz TYRNIBPALMFPRV-UHFFFAOYSA-N 1 0 336.455 2.519 40 10 EFCBRO Cc1ccc(S(=O)(=O)C[C@H](C)[NH2+]Cc2cc(F)ccc2O)cc1 ZINC000154855678 201396121 /nfs/dbraw/zinc/39/61/21/201396121.db2.gz VUYDEPJXSPDYHJ-ZDUSSCGKSA-N 1 0 337.416 2.792 40 10 EFCBRO Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2CCC[N@H+]2C[C@@H]1C ZINC000072324554 203200762 /nfs/dbraw/zinc/20/07/62/203200762.db2.gz AZCWKAKLOGJEEH-FXAWDEMLSA-N 1 0 329.488 2.500 40 10 EFCBRO COc1cccc(C[C@@H]2C[N@H+](C)Cc3c(O)c(OC)ccc32)c1O ZINC000003848603 274147037 /nfs/dbraw/zinc/14/70/37/274147037.db2.gz OUJWSXCGISMENG-CYBMUJFWSA-N 1 0 329.396 2.887 40 10 EFCBRO Cc1cc(C)nc(SC[C@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)n1 ZINC000055212179 472153308 /nfs/dbraw/zinc/15/33/08/472153308.db2.gz YKMGPLLJVCPUMA-SJORKVTESA-N 1 0 344.484 2.939 40 10 EFCBRO C[NH+]1CCN(c2ccc(CNC(=O)NC3CCCCC3)cc2)CC1 ZINC000049740649 472962000 /nfs/dbraw/zinc/96/20/00/472962000.db2.gz SGCPWQLDSUKXLR-UHFFFAOYSA-N 1 0 330.476 2.570 40 10 EFCBRO C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[N+]#N ZINC000307719058 474814635 /nfs/dbraw/zinc/81/46/35/474814635.db2.gz MGOXETIYWQKLEA-GFCCVEGCSA-N 1 0 335.363 2.783 40 10 EFCBRO C[N@@H+]1CCC[C@H](CNC(=O)c2cccc(O)c2O)[C@@H]1c1cccs1 ZINC000193089678 536387246 /nfs/dbraw/zinc/38/72/46/536387246.db2.gz BXLSOHHDSPUHFN-MLGOLLRUSA-N 1 0 346.452 2.972 40 10 EFCBRO O[C@H]1CCCOC12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000257325296 244531249 /nfs/dbraw/zinc/53/12/49/244531249.db2.gz WSIHCGVKIQIXMM-IBGZPJMESA-N 1 0 330.472 2.793 40 10 EFCBRO C[n+]1cccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)c1 ZINC000016605547 471944156 /nfs/dbraw/zinc/94/41/56/471944156.db2.gz FGVJOCLRUDDKQB-XMZCSZCVSA-O 1 0 334.443 2.538 40 10 EFCBRO Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2CCC[N@H+]2C[C@H]1C ZINC000019570598 471981392 /nfs/dbraw/zinc/98/13/92/471981392.db2.gz AZCWKAKLOGJEEH-XLIONFOSSA-N 1 0 329.488 2.500 40 10 EFCBRO CC[C@@H]([NH2+]C1CCN(C(=O)c2cnccn2)CC1)c1ccccc1O ZINC000156642071 472736140 /nfs/dbraw/zinc/73/61/40/472736140.db2.gz UCFNHDKTCYRLNG-MRXNPFEDSA-N 1 0 340.427 2.528 40 10 EFCBRO Oc1ccc(N2C[C@](O)(c3ccccc3)[N+]3=C2SCCC3)cc1 ZINC000027525341 1099443648 /nfs/dbraw/zinc/44/36/48/1099443648.db2.gz ONAAGRGGJGHIHU-SFHVURJKSA-O 1 0 327.429 2.563 40 10 EFCBRO O=c1[nH]c(-c2cccnc2)nc2c1C[N@H+](Cc1ccccc1O)CC2 ZINC000012121947 211299940 /nfs/dbraw/zinc/29/99/40/211299940.db2.gz DIPZJOSXDUXNGN-UHFFFAOYSA-N 1 0 334.379 2.508 40 10 EFCBRO CC(C)CN1C[C@@H]2C[N@H+](Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000514288495 479020620 /nfs/dbraw/zinc/02/06/20/479020620.db2.gz BLRANDGJKGEGPD-SFHVURJKSA-N 1 0 331.504 2.629 40 10 biogenic,in-vitro EFCBRO C[C@@H]1CCCN(c2ccc(CNC(=O)C3CC[NH+](C)CC3)cc2)C1 ZINC000216924559 241223366 /nfs/dbraw/zinc/22/33/66/241223366.db2.gz FUMBULMBJHZKKZ-MRXNPFEDSA-N 1 0 329.488 2.881 40 10 EFCBRO O=C1CC[C@@H]([NH2+]Cc2ccccc2O)[C@H](c2cc(F)cc(F)c2)N1 ZINC000019349564 212020180 /nfs/dbraw/zinc/02/01/80/212020180.db2.gz UHXMHCXZVRQLFM-QAPCUYQASA-N 1 0 332.350 2.780 40 10 EFCBRO COc1ccc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1CO ZINC000012366529 211357377 /nfs/dbraw/zinc/35/73/77/211357377.db2.gz BVZOGXOOOXGVFX-MAUKXSAKSA-N 1 0 330.428 2.985 40 10 EFCBRO C[C@H](NC(=O)NC1(C)CCC1)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000096484555 473443717 /nfs/dbraw/zinc/44/37/17/473443717.db2.gz PCITXIGGOXJFOS-HNNXBMFYSA-N 1 0 330.476 2.741 40 10 EFCBRO O=C(NCc1ccc(N2CC[NH2+]CC2)c(F)c1)c1ccccc1Cl ZINC000195542856 474091458 /nfs/dbraw/zinc/09/14/58/474091458.db2.gz XIAODCMCZXXRQT-UHFFFAOYSA-N 1 0 347.821 2.819 40 10 EFCBRO C[C@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCC[N@H+](C)C3)cc2)C1 ZINC000260559682 474972574 /nfs/dbraw/zinc/97/25/74/474972574.db2.gz PVFWEJSSCROCRW-WMZOPIPTSA-N 1 0 329.488 2.881 40 10 EFCBRO Oc1ccc(N2C[C@@](O)(c3ccccc3)[N+]3=C2SCCC3)cc1 ZINC000027525343 1099443193 /nfs/dbraw/zinc/44/31/93/1099443193.db2.gz ONAAGRGGJGHIHU-GOSISDBHSA-O 1 0 327.429 2.563 40 10 EFCBRO CCn1nc(C)c(C[NH2+]Cc2ccc(N3CCOCC3)c(F)c2)c1C ZINC000066995374 215103204 /nfs/dbraw/zinc/10/32/04/215103204.db2.gz CXWNABIVQROOKP-UHFFFAOYSA-N 1 0 346.450 2.785 40 10 EFCBRO CCN(CC)c1ccc(C[N@@H+]2CCc3c(=O)[nH]c(C)nc3C2)c(O)c1 ZINC000019526490 202010143 /nfs/dbraw/zinc/01/01/43/202010143.db2.gz SJSMZZLSCMQUBK-UHFFFAOYSA-N 1 0 342.443 2.601 40 10 EFCBRO Nc1ccc(N[N+](=O)c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000104243649 204101506 /nfs/dbraw/zinc/10/15/06/204101506.db2.gz FYAFMXHXXYYAIY-CCEZHUSRSA-N 1 0 348.231 2.919 40 10 EFCBRO CC[N@H+](Cc1ccc(N(C)C)cc1)Cc1cc(=O)n2ccsc2n1 ZINC000007362623 471608233 /nfs/dbraw/zinc/60/82/33/471608233.db2.gz AONMGQHMWTVOKB-UHFFFAOYSA-N 1 0 342.468 2.844 40 10 EFCBRO CC[C@H]([NH2+]C1CCN(C(=O)c2cnccn2)CC1)c1ccccc1O ZINC000156641948 472735348 /nfs/dbraw/zinc/73/53/48/472735348.db2.gz UCFNHDKTCYRLNG-INIZCTEOSA-N 1 0 340.427 2.528 40 10 EFCBRO O[C@]1(c2ccccc2)CN2CCCSC2=[N+]1Cc1ccccc1 ZINC000004176389 210140087 /nfs/dbraw/zinc/14/00/87/210140087.db2.gz OWXFRFYSAVFLDY-IBGZPJMESA-N 1 0 325.457 2.853 40 10 EFCBRO C[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCC[N@H+](C)C3)cc2)C1 ZINC000216918658 241222104 /nfs/dbraw/zinc/22/21/04/241222104.db2.gz PVFWEJSSCROCRW-FUHWJXTLSA-N 1 0 329.488 2.881 40 10 EFCBRO C[C@H]1CCCN(c2ccc(CNC(=O)C3CC[NH+](C)CC3)cc2)C1 ZINC000216924582 241223078 /nfs/dbraw/zinc/22/30/78/241223078.db2.gz FUMBULMBJHZKKZ-INIZCTEOSA-N 1 0 329.488 2.881 40 10 EFCBRO c1cc(CCN2CCC([NH2+]Cc3ccc4c(c3)CCO4)CC2)ccn1 ZINC000078394239 217046788 /nfs/dbraw/zinc/04/67/88/217046788.db2.gz ABJVZZLJYISSTM-UHFFFAOYSA-N 1 0 337.467 2.813 40 10 EFCBRO Cc1cc(N2CCCCC2)ccc1CN1C[C@H]2C[C@@H](O)C[N@H+]2C[C@@H]1C ZINC000019570601 471981309 /nfs/dbraw/zinc/98/13/09/471981309.db2.gz UOSCXJFIWFRPPX-IOMROCGXSA-N 1 0 343.515 2.625 40 10 EFCBRO C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(O)c(C[N@H+](C)CCO)cc1OC2(C)C ZINC000257228311 474926639 /nfs/dbraw/zinc/92/66/39/474926639.db2.gz FTJJLAJNXOSQOS-DWQUBVKVSA-N 1 0 335.444 2.844 40 10 EFCBRO Cc1cnccc1CC[NH2+]Cc1ccc(N2CCC(O)CC2)cc1 ZINC000585140822 479298805 /nfs/dbraw/zinc/29/88/05/479298805.db2.gz JVRCFUVVDJACFN-UHFFFAOYSA-N 1 0 325.456 2.683 40 10 EFCBRO CC(=O)Nc1cccc(OCC[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000078552572 217073627 /nfs/dbraw/zinc/07/36/27/217073627.db2.gz PRYHKKLGPSJFHY-UHFFFAOYSA-N 1 0 326.396 2.749 40 10 EFCBRO C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[N+]#N ZINC000104841064 544562734 /nfs/dbraw/zinc/56/27/34/544562734.db2.gz MGOXETIYWQKLEA-LBPRGKRZSA-N 1 0 335.363 2.783 40 10 EFCBRO COc1ccc2c(c1O)C[N@@H+](C)C[C@@H]2Cc1cccc(O)c1OC ZINC000003848601 471455334 /nfs/dbraw/zinc/45/53/34/471455334.db2.gz FRTDCTHKRLVRLZ-ZDUSSCGKSA-N 1 0 329.396 2.887 40 10 EFCBRO CC[NH+]1CCN(/C=C2\SC(=S)N(c3ccccc3)C2=O)CC1 ZINC000618255279 1249588673 /nfs/dbraw/zinc/58/86/73/1249588673.db2.gz VGNRZDQIJBZHDE-OWBHPGMISA-N 1 0 333.482 2.530 40 10 EFCBRO Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000072324552 216151605 /nfs/dbraw/zinc/15/16/05/216151605.db2.gz AZCWKAKLOGJEEH-PXNSSMCTSA-N 1 0 329.488 2.500 40 10 EFCBRO CN(C)c1ccc(C[N@H+](CCCn2ccnc2)Cc2cnc[nH]2)cc1 ZINC000019584959 212046541 /nfs/dbraw/zinc/04/65/41/212046541.db2.gz WLTSOJGIXORRHN-UHFFFAOYSA-N 1 0 338.459 2.765 40 10 EFCBRO C[NH+](C)CCCNc1c2ccccc2[n+]([O-])c2cccc([N+](=O)[O-])c21 ZINC000005493358 210474376 /nfs/dbraw/zinc/47/43/76/210474376.db2.gz ZSAPXVXHFFLXCL-UHFFFAOYSA-N 1 0 340.383 2.898 40 10 EFCBRO CC(=O)Nc1ccc(O)c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000001562756 471393735 /nfs/dbraw/zinc/39/37/35/471393735.db2.gz QUKJEHJRISSJIB-UHFFFAOYSA-N 1 0 325.412 2.673 40 10 EFCBRO COc1cccc(C[C@H]2C[N@H+](C)Cc3c(O)c(OC)ccc32)c1O ZINC000003848604 471455391 /nfs/dbraw/zinc/45/53/91/471455391.db2.gz OUJWSXCGISMENG-ZDUSSCGKSA-N 1 0 329.396 2.887 40 10 EFCBRO Cc1cc(O)c(C[NH+]2CCN(c3ncccn3)CC2)cc1C(C)C ZINC000022227437 472011318 /nfs/dbraw/zinc/01/13/18/472011318.db2.gz KWGQPGYINJZKLJ-UHFFFAOYSA-N 1 0 326.444 2.936 40 10 EFCBRO O[C@@H]1CCCOC12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000257325297 474955429 /nfs/dbraw/zinc/95/54/29/474955429.db2.gz WSIHCGVKIQIXMM-LJQANCHMSA-N 1 0 330.472 2.793 40 10 EFCBRO COc1cccc(C[NH2+][C@H]2CCCN(C(=O)c3ccccc3)C2)c1O ZINC000078553548 202395840 /nfs/dbraw/zinc/39/58/40/202395840.db2.gz FQWCRRABGBYFKR-KRWDZBQOSA-N 1 0 340.423 2.795 40 10 EFCBRO COc1cccc(C[NH2+][C@@H]2CCCN(C(=O)c3ccccc3)C2)c1O ZINC000078553544 202395965 /nfs/dbraw/zinc/39/59/65/202395965.db2.gz FQWCRRABGBYFKR-QGZVFWFLSA-N 1 0 340.423 2.795 40 10 EFCBRO O=C(CC[NH2+]Cc1cc(Br)ccc1O)N1CCCCC1 ZINC000078394113 202390622 /nfs/dbraw/zinc/39/06/22/202390622.db2.gz PBKIZVSGZGHRHX-UHFFFAOYSA-N 1 0 341.249 2.647 40 10 EFCBRO Cc1ccc(S(=O)(=O)C[C@@H](C)[NH2+]Cc2cc(F)ccc2O)cc1 ZINC000154855563 201396580 /nfs/dbraw/zinc/39/65/80/201396580.db2.gz VUYDEPJXSPDYHJ-CYBMUJFWSA-N 1 0 337.416 2.792 40 10 EFCBRO C[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCC[N@H+](C)C3)cc2)C1 ZINC000216918633 241222568 /nfs/dbraw/zinc/22/25/68/241222568.db2.gz PVFWEJSSCROCRW-SJLPKXTDSA-N 1 0 329.488 2.881 40 10 EFCBRO CC(=O)N[C@@H]1C[C@H](c2ccc(O)c(C[NH+](C)C)c2)O[C@@H]2CCC[C@H]21 ZINC000257200192 244118809 /nfs/dbraw/zinc/11/88/09/244118809.db2.gz ACIMDAPGMPUWEF-QFHJOOASSA-N 1 0 332.444 2.589 40 10 EFCBRO CN1CC[NH+]([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000021486638 290056244 /nfs/dbraw/zinc/05/62/44/290056244.db2.gz BFFBQQGTYYGIFR-IBGZPJMESA-N 1 0 334.423 2.672 40 10 EFCBRO C[C@@H](O)C[N@@H+](Cc1cc(OCc2ccccc2)ccc1O)C[C@H](C)O ZINC000001724243 471396072 /nfs/dbraw/zinc/39/60/72/471396072.db2.gz YKZYOZQXPNGPPM-IYBDPMFKSA-N 1 0 345.439 2.535 40 10 EFCBRO CN1CCCc2cc(C[N@@H+]3CC[C@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000072344568 216159810 /nfs/dbraw/zinc/15/98/10/216159810.db2.gz DLIMPZBYUUAHLE-SFHVURJKSA-N 1 0 341.499 2.950 40 10 EFCBRO Cc1cc(N2CCCC2)ccc1C[N@H+]1CCc2c(=O)[nH]c(C)nc2C1 ZINC000019570680 212043692 /nfs/dbraw/zinc/04/36/92/212043692.db2.gz OYAMSSOFZJXTCK-UHFFFAOYSA-N 1 0 338.455 2.958 40 10 EFCBRO Cc1nc([C@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[nH]1 ZINC000019285238 212010265 /nfs/dbraw/zinc/01/02/65/212010265.db2.gz VGSIMGXMMCTGGC-KRWDZBQOSA-N 1 0 338.455 2.668 40 10 EFCBRO Oc1ccc(Br)cc1C[NH2+]C1CCN(CC(F)F)CC1 ZINC000078394198 217046695 /nfs/dbraw/zinc/04/66/95/217046695.db2.gz DJXYTNQYGVNUOS-UHFFFAOYSA-N 1 0 349.219 2.974 40 10 EFCBRO CCc1cc(N2CCC([NH2+]Cc3ccc4c(c3)CCO4)CC2)ncn1 ZINC000096449353 218832059 /nfs/dbraw/zinc/83/20/59/218832059.db2.gz KDQZNBIIYQVYAJ-UHFFFAOYSA-N 1 0 338.455 2.733 40 10 EFCBRO CC[NH+](CC)CCOc1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004783303 210277303 /nfs/dbraw/zinc/27/73/03/210277303.db2.gz VTJBLEXKAAZZSL-UHFFFAOYSA-N 1 0 339.391 2.888 40 10 EFCBRO C[NH+](C)CCc1c2ccccc2nc2c1C(=O)c1ncccc1C2=O ZINC000001857523 471398651 /nfs/dbraw/zinc/39/86/51/471398651.db2.gz CFHWMIRGIMFRIH-UHFFFAOYSA-N 1 0 331.375 2.509 40 10 EFCBRO Cc1cc(N2CCCCC2)ccc1CN1C[C@@H]2C[C@@H](O)C[N@H+]2C[C@@H]1C ZINC000019570604 471981074 /nfs/dbraw/zinc/98/10/74/471981074.db2.gz UOSCXJFIWFRPPX-DZFGPLHGSA-N 1 0 343.515 2.625 40 10 EFCBRO Nc1ccc(CN(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420401 479443054 /nfs/dbraw/zinc/44/30/54/479443054.db2.gz HKRXLVXVOCORKH-SFHVURJKSA-N 1 0 328.437 2.582 40 10 EFCBRO CC1(C)[C@H](Cc2cc(CCO)on2)C[C@@H]1[NH2+]Cc1ccccc1O ZINC000067889762 215242435 /nfs/dbraw/zinc/24/24/35/215242435.db2.gz DPDTWMQYXFFDIR-KDOFPFPSSA-N 1 0 330.428 2.662 40 10 biogenic,in-vitro EFCBRO Oc1ccccc1C[NH2+]C1(Cc2cc(-c3ccccn3)on2)COC1 ZINC000067898278 215246089 /nfs/dbraw/zinc/24/60/89/215246089.db2.gz JKYIZNOWMGDZBB-UHFFFAOYSA-N 1 0 337.379 2.544 40 10 biogenic,in-vitro EFCBRO C[NH+]1CCN(c2ccc(CNC(=O)/C=C/c3ccccc3)cc2)CC1 ZINC000216926252 241224619 /nfs/dbraw/zinc/22/46/19/241224619.db2.gz LKMKHNHRAPQWRM-FMIVXFBMSA-N 1 0 335.451 2.768 40 10 EFCBRO CCc1ncc(C[N@@H+]2CCCN(c3ccc(OC)cc3)CC2)cn1 ZINC000019523422 212037372 /nfs/dbraw/zinc/03/73/72/212037372.db2.gz USPNWNYGSSJXNJ-UHFFFAOYSA-N 1 0 326.444 2.760 40 10 EFCBRO CC(C)CN1CC2(CC[NH+](Cc3ccc(N(C)C)cc3)CC2)C1=O ZINC000096202826 473337412 /nfs/dbraw/zinc/33/74/12/473337412.db2.gz JPBBPZKUHAYIOG-UHFFFAOYSA-N 1 0 329.488 2.833 40 10 EFCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NC[C@H](O)CO)c2c1 ZINC000006484896 471547107 /nfs/dbraw/zinc/54/71/07/471547107.db2.gz ZTFCJHHWDCOOOK-NSHDSACASA-N 1 0 332.787 2.815 40 10 EFCBRO CCCCNC(=O)C1CC[NH+](Cc2cccc(OCC)c2O)CC1 ZINC000179330375 473674745 /nfs/dbraw/zinc/67/47/45/473674745.db2.gz SFAZTLAZGUPVRV-UHFFFAOYSA-N 1 0 334.460 2.919 40 10 EFCBRO C[N@@H+]1CCC[C@H](CNC(=O)c2cccc(O)c2O)[C@H]1c1cccs1 ZINC000248709853 474410704 /nfs/dbraw/zinc/41/07/04/474410704.db2.gz BXLSOHHDSPUHFN-WBMJQRKESA-N 1 0 346.452 2.972 40 10 EFCBRO Cc1ccc(O)c(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1 ZINC000072339826 216157912 /nfs/dbraw/zinc/15/79/12/216157912.db2.gz KADJNYNHFZNTSF-UHFFFAOYSA-N 1 0 348.406 2.817 40 10 EFCBRO C[C@@H](NC(=O)NC1(C)CCC1)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000096484556 473443898 /nfs/dbraw/zinc/44/38/98/473443898.db2.gz PCITXIGGOXJFOS-OAHLLOKOSA-N 1 0 330.476 2.741 40 10 EFCBRO C[N@@H+]1CCC[C@@H](CNC(=O)c2cccc(O)c2O)[C@@H]1c1cccs1 ZINC000193089692 536364230 /nfs/dbraw/zinc/36/42/30/536364230.db2.gz BXLSOHHDSPUHFN-BLLLJJGKSA-N 1 0 346.452 2.972 40 10 EFCBRO