smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cn2cc(C(=O)NC[C@H](O)CN3CC[NH2+]CC3)ccc2n1 ZINC000082170588 185174270 /nfs/dbraw/zinc/17/42/70/185174270.db2.gz FIQDBINKVANVTI-AWEZNQCLSA-N 1 0 317.393 -0.361 50 0 DBAARO CS(=O)(=O)N(c1ccc(OCC[NH3+])cc1)S(C)(=O)=O ZINC000090225743 185287779 /nfs/dbraw/zinc/28/77/79/185287779.db2.gz DJBWVXLYEZPQMR-UHFFFAOYSA-N 1 0 308.381 -0.250 50 0 DBAARO CC(C)([NH3+])CN1CCCn2nc(CNS(C)(=O)=O)cc2C1 ZINC000082120671 192357449 /nfs/dbraw/zinc/35/74/49/192357449.db2.gz MBCUQMGNOSSQGU-UHFFFAOYSA-N 1 0 315.443 -0.125 50 0 DBAARO CC[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CC[N@@H+]1C[C@@H](C)O ZINC000095403650 185355191 /nfs/dbraw/zinc/35/51/91/185355191.db2.gz KUPPDTHKGARVGA-VXGBXAGGSA-N 1 0 310.398 -0.102 50 0 DBAARO Nc1n[nH]c(CNC(=O)Cn2ccc([C@H]3CCC[NH2+]C3)n2)n1 ZINC000426628799 412541105 /nfs/dbraw/zinc/54/11/05/412541105.db2.gz QXHSXJRTCPHSEK-VIFPVBQESA-N 1 0 304.358 -0.633 50 0 DBAARO Cc1nn(CCO)cc1CN1CC[NH2+][C@@H](C(=O)N2CCCC2)C1 ZINC000072120831 191040454 /nfs/dbraw/zinc/04/04/54/191040454.db2.gz JIDSYEUXTYMKSP-OAHLLOKOSA-N 1 0 321.425 -0.420 50 0 DBAARO Cc1nc(C)c(CC(=O)N2CCC[C@](O)(C[NH+](C)C)C2)c(=O)[nH]1 ZINC000072125595 191041170 /nfs/dbraw/zinc/04/11/70/191041170.db2.gz LRTFEQGJOZJAIT-INIZCTEOSA-N 1 0 322.409 -0.156 50 0 DBAARO Nc1n[nH]c(CCC(=O)N2CCC([NH+]3CCC(O)CC3)CC2)n1 ZINC000072148637 191054451 /nfs/dbraw/zinc/05/44/51/191054451.db2.gz UPMFRYWKUHTDBP-UHFFFAOYSA-N 1 0 322.413 -0.233 50 0 DBAARO NC(=O)NCC(=O)N1CCC2(CC1)c1ccccc1[C@@H]([NH3+])[C@@H]2O ZINC000072151249 191056287 /nfs/dbraw/zinc/05/62/87/191056287.db2.gz UZWMBWRPANUDQQ-KGLIPLIRSA-N 1 0 318.377 -0.411 50 0 DBAARO Cn1cc2ncn(CC[N@@H+]3CCC[C@H](C(N)=O)C3)c(=O)c2n1 ZINC000072153271 191056838 /nfs/dbraw/zinc/05/68/38/191056838.db2.gz DOICJLZELIJCKE-JTQLQIEISA-N 1 0 304.354 -0.673 50 0 DBAARO CS(=O)(=O)NC1CCN(Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072158662 191060526 /nfs/dbraw/zinc/06/05/26/191060526.db2.gz GCVYURJVSOIIIQ-UHFFFAOYSA-N 1 0 313.427 -0.500 50 0 DBAARO CC(C)N(C)C(=O)Cn1ncc(N2CC[C@H](C[NH3+])C2)cc1=O ZINC000072170264 191068254 /nfs/dbraw/zinc/06/82/54/191068254.db2.gz FCWCYAQNDCFKBN-GFCCVEGCSA-N 1 0 307.398 -0.105 50 0 DBAARO COCc1ncc(CN2CC[NH2+][C@@H](C(=O)NC3CC3)C2)cn1 ZINC000072172456 191069667 /nfs/dbraw/zinc/06/96/67/191069667.db2.gz NPPFOXZTWLAFCU-CYBMUJFWSA-N 1 0 305.382 -0.325 50 0 DBAARO O=c1cc(N2CCN(Cc3cc4n(n3)CC[NH2+]C4)CC2)cn[nH]1 ZINC000072172656 191069870 /nfs/dbraw/zinc/06/98/70/191069870.db2.gz ZDFZHGGBQWJBDH-UHFFFAOYSA-N 1 0 315.381 -0.196 50 0 DBAARO Cc1nnnn1-c1cccc(C(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)c1 ZINC000072161617 191062130 /nfs/dbraw/zinc/06/21/30/191062130.db2.gz NAYIXNRCJBKJLY-GXTWGEPZSA-N 1 0 316.365 -0.329 50 0 DBAARO COCCCNC(=O)[C@H](C)N1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000072279659 191100157 /nfs/dbraw/zinc/10/01/57/191100157.db2.gz GKBCBXZGLFSDFR-MJBXVCDLSA-N 1 0 301.431 -0.086 50 0 DBAARO Cn1c2ncn(CC(=[NH2+])N3CCCCC3)c2c(=O)n(C)c1=O ZINC000000054272 180679278 /nfs/dbraw/zinc/67/92/78/180679278.db2.gz KVNNGNJWDADMQH-UHFFFAOYSA-N 1 0 304.354 -0.103 50 0 DBAARO Cc1nonc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC[NH3+])C1 ZINC000072418863 191157206 /nfs/dbraw/zinc/15/72/06/191157206.db2.gz RYCVHHBHOXKEJI-WDEREUQCSA-N 1 0 307.354 -0.210 50 0 DBAARO Cn1ncc(N2CCN(C[C@]3(O)CCC[NH2+]C3)CC2)cc1=O ZINC000072412057 191156008 /nfs/dbraw/zinc/15/60/08/191156008.db2.gz YLRLTUOLVXFOJW-HNNXBMFYSA-N 1 0 307.398 -0.983 50 0 DBAARO CCn1nc(CC(=O)NCCNC(N)=[NH2+])c2ccccc2c1=O ZINC000002904467 180969457 /nfs/dbraw/zinc/96/94/57/180969457.db2.gz VEADEXLHXMRURC-UHFFFAOYSA-N 1 0 316.365 -0.442 50 0 DBAARO Cc1c(C)n(C[C@@H](O)C[NH2+]C(CO)(CO)CO)c2ccccc12 ZINC000003905381 181054990 /nfs/dbraw/zinc/05/49/90/181054990.db2.gz LNTONDKFPGBPTO-AWEZNQCLSA-N 1 0 322.405 -0.076 50 0 DBAARO CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H](C[NH3+])c2ccccc2)C1 ZINC000237393408 202253775 /nfs/dbraw/zinc/25/37/75/202253775.db2.gz WJUGQAPLRPGIED-CHWSQXEVSA-N 1 0 311.407 -0.121 50 0 DBAARO [NH3+]C1(C(=O)NCCn2c3ccccc3[nH]c2=O)CCOCC1 ZINC000261835788 283400075 /nfs/dbraw/zinc/40/00/75/283400075.db2.gz LGRDGXUXFMATCM-UHFFFAOYSA-N 1 0 304.350 -0.046 50 0 DBAARO C[C@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)CCN1 ZINC000237645049 202315894 /nfs/dbraw/zinc/31/58/94/202315894.db2.gz PNUXXTWNOYFCLO-QMMMGPOBSA-N 1 0 324.362 -0.801 50 0 DBAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21 ZINC000072411310 283526743 /nfs/dbraw/zinc/52/67/43/283526743.db2.gz DCKTVKQBCRJSEP-UONOGXRCSA-N 1 0 324.425 -0.029 50 0 DBAARO O=C(Cn1cccnc1=O)N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244718875 202492194 /nfs/dbraw/zinc/49/21/94/202492194.db2.gz LSQILCSBFYFNEY-YDHLFZDLSA-N 1 0 320.393 -0.501 50 0 DBAARO COCC[C@]1(CO)CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000091452127 193058839 /nfs/dbraw/zinc/05/88/39/193058839.db2.gz DLPULMQRHVAFCE-OAHLLOKOSA-N 1 0 300.399 -0.044 50 0 DBAARO Cc1nc2c(c(=O)[nH]1)CN(C(=O)[C@H]1CCC[N@H+](CC(N)=O)C1)C2 ZINC000091494600 193064150 /nfs/dbraw/zinc/06/41/50/193064150.db2.gz SRDYBQUDMQNCAC-JTQLQIEISA-N 1 0 319.365 -0.882 50 0 DBAARO C[N@H+](CCO)C[C@@H]1CN(C(=O)Cc2cccc(O)c2)C[C@@H]1CO ZINC000091624791 193080763 /nfs/dbraw/zinc/08/07/63/193080763.db2.gz JTBNUXFTCPWBDV-HUUCEWRRSA-N 1 0 322.405 -0.074 50 0 DBAARO C[NH+](C)CCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 ZINC000016913663 182064342 /nfs/dbraw/zinc/06/43/42/182064342.db2.gz VLBRFUVWSNPARO-UHFFFAOYSA-N 1 0 317.349 -0.783 50 0 DBAARO O=C1[C@@H]2CCCN2C(=O)N1CCCC[NH+]1CCN(CCO)CC1 ZINC000019370743 182119814 /nfs/dbraw/zinc/11/98/14/182119814.db2.gz OYQZZXAGZPQPQW-AWEZNQCLSA-N 1 0 324.425 -0.197 50 0 DBAARO Cc1n[nH]c(C)c1S(=O)(=O)NCCCN1CC[NH2+]CC1 ZINC000019681075 182136052 /nfs/dbraw/zinc/13/60/52/182136052.db2.gz JHYAKAYSDZUNLT-UHFFFAOYSA-N 1 0 301.416 -0.400 50 0 DBAARO Cn1c2ncn(C[C@H](O)C[NH+]3CCCCC3)c2c(=O)n(C)c1=O ZINC000000164075 374233183 /nfs/dbraw/zinc/23/31/83/374233183.db2.gz IDTWEVXNTRCGBP-LLVKDONJSA-N 1 0 321.381 -0.720 50 0 biogenic DBAARO C[NH2+]CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000002656385 374254664 /nfs/dbraw/zinc/25/46/64/374254664.db2.gz ACDGCKXNHXLHHJ-UHFFFAOYSA-N 1 0 317.349 -0.651 50 0 DBAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+](C)C ZINC000004314089 374267190 /nfs/dbraw/zinc/26/71/90/374267190.db2.gz CARIILNFEXMVBK-UHFFFAOYSA-N 1 0 304.354 -0.444 50 0 DBAARO C[NH+](C)[C@@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 ZINC000032819036 374362316 /nfs/dbraw/zinc/36/23/16/374362316.db2.gz BZGULPKWQHZRLP-ZDUSSCGKSA-N 1 0 316.361 -0.044 50 0 DBAARO CN(CC(=O)N1CC[NH+](CC(C)(C)O)CC1)c1cnccn1 ZINC000069846903 374394132 /nfs/dbraw/zinc/39/41/32/374394132.db2.gz LJCMWICBAJQZOD-UHFFFAOYSA-N 1 0 307.398 -0.172 50 0 DBAARO CN(CCn1nc2ccccn2c1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000026920036 374410877 /nfs/dbraw/zinc/41/08/77/374410877.db2.gz UFJQGTWVWXGDCL-LLVKDONJSA-N 1 0 310.379 -0.385 50 0 DBAARO C[C@H](O)CN1CCN(CC(=O)NC2CC[NH+](C3CC3)CC2)CC1 ZINC000072267379 374413191 /nfs/dbraw/zinc/41/31/91/374413191.db2.gz BGIZITAUSGSFLW-AWEZNQCLSA-N 1 0 324.469 -0.272 50 0 DBAARO C[NH+](C)C[C@@H]1CN(C[C@@H](O)COC[C@H]2CCCO2)CCO1 ZINC000247235349 374459576 /nfs/dbraw/zinc/45/95/76/374459576.db2.gz ROOUYAONDHZGMR-RBSFLKMASA-N 1 0 302.415 -0.195 50 0 DBAARO C[C@H](C(=O)NC1CC1)[N@@H+]1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1 ZINC000076059219 374489623 /nfs/dbraw/zinc/48/96/23/374489623.db2.gz YRZYZLKVDVAWEB-HFBDOXOYSA-N 1 0 308.382 -0.036 50 0 DBAARO Cc1nc(N2CCOCC2)cc(NCCNS(C)(=O)=O)[nH+]1 ZINC000036708079 374478036 /nfs/dbraw/zinc/47/80/36/374478036.db2.gz FOBGJAQNPRHZAJ-UHFFFAOYSA-N 1 0 315.399 -0.417 50 0 DBAARO COC[C@H]([NH3+])C(=O)Nc1ccccc1C(=O)N1CCNC(=O)C1 ZINC000055384547 374598826 /nfs/dbraw/zinc/59/88/26/374598826.db2.gz GLJNUFNEEXMJOJ-NSHDSACASA-N 1 0 320.349 -0.829 50 0 DBAARO CN(C[C@@H]1COCCO1)c1cc(N2CCOCC2)nc(N)n1 ZINC000065434806 374649147 /nfs/dbraw/zinc/64/91/47/374649147.db2.gz NZQIUPYBKQVDNE-LLVKDONJSA-N 1 0 309.370 -0.253 50 0 DBAARO CC(=O)N[C@H]1CCN(c2cc(N3CCOCC3)nc(N)n2)C1 ZINC000065393646 374649172 /nfs/dbraw/zinc/64/91/72/374649172.db2.gz KDGPBMORCYTKOX-NSHDSACASA-N 1 0 306.370 -0.390 50 0 DBAARO CCN1CCN(Cc2cc(C(=O)N3CC[C@@H]([NH3+])C3)no2)CC1 ZINC000067489605 374660790 /nfs/dbraw/zinc/66/07/90/374660790.db2.gz SKPDVZXBWVLOPE-GFCCVEGCSA-N 1 0 307.398 -0.015 50 0 DBAARO O=C(NCCc1nnc2n1CC[NH2+]CC2)c1ncccc1O ZINC000067458653 374661060 /nfs/dbraw/zinc/66/10/60/374661060.db2.gz HBYLGLIJHNSQLS-UHFFFAOYSA-N 1 0 302.338 -0.503 50 0 DBAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)Cn1cc(Cl)c(C)n1 ZINC000067491230 374661082 /nfs/dbraw/zinc/66/10/82/374661082.db2.gz RKORXVMUXIIKPS-ONGXEEELSA-N 1 0 313.789 -0.091 50 0 DBAARO CC(C)[C@H](NS(=O)(=O)N(C)C)c1nnc2n1CC[NH2+]CC2 ZINC000067603790 374662718 /nfs/dbraw/zinc/66/27/18/374662718.db2.gz LTBFZUURTRQBED-NSHDSACASA-N 1 0 316.431 -0.483 50 0 DBAARO O=C(CN1C(=O)COCC1=O)NC[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000067673172 374662822 /nfs/dbraw/zinc/66/28/22/374662822.db2.gz MLVURPYLZCYFGJ-GFCCVEGCSA-N 1 0 323.393 -0.248 50 0 DBAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCCn1nc(C)cc1C ZINC000067804024 374664900 /nfs/dbraw/zinc/66/49/00/374664900.db2.gz KQSDFQBCJZITBP-STQMWFEESA-N 1 0 307.398 -0.046 50 0 DBAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)COCC(F)(F)C(F)F ZINC000067847298 374665349 /nfs/dbraw/zinc/66/53/49/374665349.db2.gz HQMMPFZUTJKHQT-RQJHMYQMSA-N 1 0 315.267 -0.422 50 0 DBAARO CN1CCC[C@@]2(CCN(C(=O)CCN3CC[NH2+]CC3)C2)C1=O ZINC000067954389 374666710 /nfs/dbraw/zinc/66/67/10/374666710.db2.gz XEQCJGIIIKJHIK-INIZCTEOSA-N 1 0 308.426 -0.247 50 0 DBAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C(=O)Nc1ccc(C)cc1 ZINC000067851042 374667662 /nfs/dbraw/zinc/66/76/62/374667662.db2.gz FDTAQSRMXLZEBW-JQWIXIFHSA-N 1 0 304.350 -0.392 50 0 DBAARO NC(=O)c1cccnc1N1CCN(C[C@]2(O)CC[NH2+]C2)CC1 ZINC000077423102 374721928 /nfs/dbraw/zinc/72/19/28/374721928.db2.gz FVIGDFKYULHCCX-HNNXBMFYSA-N 1 0 305.382 -0.973 50 0 DBAARO O[C@]1(CNCc2nnnn2-c2ccccc2)C[NH2+]CCOC1 ZINC000077538814 374723325 /nfs/dbraw/zinc/72/33/25/374723325.db2.gz XVNGLOPHORNZBW-AWEZNQCLSA-N 1 0 304.354 -0.897 50 0 DBAARO CC(C)[C@H]1CN(C(=O)CCNS(C)(=O)=O)C[C@@H]1[NH+](C)C ZINC000091476652 374800757 /nfs/dbraw/zinc/80/07/57/374800757.db2.gz UEXJXVDXZOWVNT-NEPJUHHUSA-N 1 0 305.444 -0.030 50 0 DBAARO COCC[N@H+](C)C[C@@H]1CN(c2ncnc3nc[nH]c32)C[C@@H]1CO ZINC000091254577 374800904 /nfs/dbraw/zinc/80/09/04/374800904.db2.gz JVOQNDFFAIKQRI-VXGBXAGGSA-N 1 0 320.397 -0.024 50 0 DBAARO NC(=O)C1(C(=O)N2CC[N@H+](Cc3ccccc3)C[C@@H](O)C2)CC1 ZINC000097732578 374876941 /nfs/dbraw/zinc/87/69/41/374876941.db2.gz DSGVENMVWDLCRH-CQSZACIVSA-N 1 0 317.389 -0.043 50 0 DBAARO NC(=O)C1(C(=O)N2CC[N@H+](Cc3ccccc3)C[C@H](O)C2)CC1 ZINC000097732580 374877878 /nfs/dbraw/zinc/87/78/78/374877878.db2.gz DSGVENMVWDLCRH-AWEZNQCLSA-N 1 0 317.389 -0.043 50 0 DBAARO Cc1nc(CN2CC[N@H+](C)[C@@]3(C2)CCNC(=O)CC3)n(C)n1 ZINC000107399309 374917428 /nfs/dbraw/zinc/91/74/28/374917428.db2.gz NHAANTJNKLGHOP-OAHLLOKOSA-N 1 0 306.414 -0.090 50 0 DBAARO 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CCS(=O)(=O)NC[C@@H](C)[NH2+]CCc1nc(C)cc(=O)[nH]1 ZINC000823412684 805231613 /nfs/dbraw/zinc/23/16/13/805231613.db2.gz CXTVASJAHFNJES-SNVBAGLBSA-N 1 0 302.400 -0.049 50 0 DBAARO COCC1CCN(S(=O)(=O)NCCN2CC[NH2+]CC2)CC1 ZINC000824372167 805255474 /nfs/dbraw/zinc/25/54/74/805255474.db2.gz ILFGZYPHAVKCAQ-UHFFFAOYSA-N 1 0 320.459 -0.916 50 0 DBAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1nc2ncccn2n1 ZINC000824504682 805259132 /nfs/dbraw/zinc/25/91/32/805259132.db2.gz AOTLHWGCRZRZBA-QWRGUYRKSA-N 1 0 304.354 -0.038 50 0 DBAARO O=C(Cn1ccc(=O)cc1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000828407583 805374604 /nfs/dbraw/zinc/37/46/04/805374604.db2.gz XHNIMVIPKREZKW-GJZGRUSLSA-N 1 0 305.378 -0.094 50 0 DBAARO CCc1nc(S(=O)(=O)NC2CC[NH+](CCO)CC2)c[nH]1 ZINC000828759861 805384815 /nfs/dbraw/zinc/38/48/15/805384815.db2.gz NFHHOXHPSDMWLR-UHFFFAOYSA-N 1 0 302.400 -0.293 50 0 DBAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2CCc3[nH][nH]c(=O)c3CC2)C1 ZINC000952854475 809007007 /nfs/dbraw/zinc/00/70/07/809007007.db2.gz 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CN(C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@@H]1CC[NH2+]C1 ZINC000179056640 276739009 /nfs/dbraw/zinc/73/90/09/276739009.db2.gz AZQQFCFEAXEYCK-SNVBAGLBSA-N 1 0 317.349 -0.934 50 0 DBAARO C[NH+](C)CCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O ZINC000096115755 276790403 /nfs/dbraw/zinc/79/04/03/276790403.db2.gz MONFYBHSTNJHTL-GFCCVEGCSA-N 1 0 304.350 -0.195 50 0 biogenic DBAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000002384822 303219786 /nfs/dbraw/zinc/21/97/86/303219786.db2.gz PQBHGSGQZSOLIR-RYUDHWBXSA-N 1 0 321.381 -0.611 50 0 endogenous,in-vitro DBAARO Cc1cc(C)n(CC(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)c(=O)n1 ZINC000534583458 334290073 /nfs/dbraw/zinc/29/00/73/334290073.db2.gz BHQLPKRGTLGYRK-KBPBESRZSA-N 1 0 320.393 -0.160 50 0 DBAARO CN(C)C(=O)NCC(=O)NCCCOC1CC[NH+](C)CC1 ZINC000534644192 334306567 /nfs/dbraw/zinc/30/65/67/334306567.db2.gz GBKLJTPFXGMOKO-UHFFFAOYSA-N 1 0 300.403 -0.125 50 0 DBAARO [NH3+][C@@H]1CN(S(=O)(=O)c2cccc3nsnc32)C[C@H]1O ZINC000534632084 334307760 /nfs/dbraw/zinc/30/77/60/334307760.db2.gz WLDZWCZVJHUXLN-HTRCEHHLSA-N 1 0 300.365 -0.616 50 0 DBAARO Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N[C@@H]1C[NH2+]C[C@H]1O ZINC000534633475 334308341 /nfs/dbraw/zinc/30/83/41/334308341.db2.gz JSBJVCPQDJNHLV-RKDXNWHRSA-N 1 0 313.335 -0.959 50 0 DBAARO CN1CCN(CC(=O)NCC2(CN3CCOCC3)CC2)C1=O ZINC000534637913 334309896 /nfs/dbraw/zinc/30/98/96/334309896.db2.gz YGVRQLGIMBJJSH-UHFFFAOYSA-N 1 0 310.398 -0.418 50 0 DBAARO CCCN1C(=O)N[C@H](CC(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)C1=O ZINC000534652419 334312578 /nfs/dbraw/zinc/31/25/78/334312578.db2.gz RNVRNTBFKSWBEQ-MLGHIDQZSA-N 1 0 320.393 -0.084 50 0 DBAARO [NH3+][C@H]1CCN(C(=O)CCn2c3ccccc3c(=O)[nH]c2=O)C1 ZINC000238059199 527410203 /nfs/dbraw/zinc/41/02/03/527410203.db2.gz KUVVNAZCAVUYBN-JTQLQIEISA-N 1 0 302.334 -0.361 50 0 DBAARO CC[N@H+](C)CC(=O)NC[C@@H]1CCN(c2cnn(C)c(=O)c2)C1 ZINC000077285444 563508592 /nfs/dbraw/zinc/50/85/92/563508592.db2.gz MPTFODPEMGHILP-LBPRGKRZSA-N 1 0 307.398 -0.326 50 0 DBAARO C[NH2+]CC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1 ZINC000077287138 563508681 /nfs/dbraw/zinc/50/86/81/563508681.db2.gz MCPFPTGHRZWVGS-UHFFFAOYSA-N 1 0 324.429 -0.835 50 0 DBAARO Cn1cccc1C(=O)NC[C@H](C[NH3+])NC(=O)c1cccn1C ZINC000888096529 665858386 /nfs/dbraw/zinc/85/83/86/665858386.db2.gz HQJNZPIETJEDRW-NSHDSACASA-N 1 0 303.366 -0.149 50 0 DBAARO O=S(=O)(C[C@H]1COCCO1)N1CCC2(CC1)C[NH2+]CCO2 ZINC000426390012 670811831 /nfs/dbraw/zinc/81/18/31/670811831.db2.gz YBNHBKIOKMMYAQ-GFCCVEGCSA-N 1 0 320.411 -0.814 50 0 DBAARO CCn1ncnc1[C@H]1N[C@](CO)(CCO)[C@H]2C[N@H+](CC)C[C@H]21 ZINC000065406825 803781378 /nfs/dbraw/zinc/78/13/78/803781378.db2.gz YJIMSDLBMHABFN-OSFYFWSMSA-N 1 0 309.414 -0.376 50 0 DBAARO Cn1ccn2ncc(CN3C(=O)NC4(CC[NH2+]CC4)C3=O)c12 ZINC000077516504 803795105 /nfs/dbraw/zinc/79/51/05/803795105.db2.gz HLZGEWLWKNEQGS-UHFFFAOYSA-N 1 0 302.338 -0.153 50 0 DBAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 ZINC000823727391 805239664 /nfs/dbraw/zinc/23/96/64/805239664.db2.gz RYOZDGVROHQWRG-XBFCOCLRSA-N 1 0 303.362 -0.036 50 0 DBAARO Cc1c[nH+]ccc1NCCNC(=O)[C@H]1NCCc2nc[nH]c21 ZINC000827785159 805352438 /nfs/dbraw/zinc/35/24/38/805352438.db2.gz GZMHKPZFCIPLDZ-AWEZNQCLSA-N 1 0 300.366 -0.050 50 0 DBAARO C[N@H+](C[C@H](O)CN1CCC[C@@H](N2CCNCC2=O)C1)C1CC1 ZINC000952877000 809007698 /nfs/dbraw/zinc/00/76/98/809007698.db2.gz KGFZWUSUQQEJAF-CABCVRRESA-N 1 0 310.442 -0.662 50 0 DBAARO Cc1cc(C)nc(CNC(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)n1 ZINC000952872375 809007809 /nfs/dbraw/zinc/00/78/09/809007809.db2.gz MVPXLVNOZNRDIO-LBPRGKRZSA-N 1 0 305.382 -0.093 50 0 DBAARO CN(C)S(=O)(=O)C[C@@H]1C[N@H+](CCCn2cccn2)C[C@@H]1O ZINC001529098398 1014514896 /nfs/dbraw/zinc/51/48/96/1014514896.db2.gz DKQITIPXYMNNGA-STQMWFEESA-N 1 0 316.427 -0.543 50 0 DBAARO Cc1nnnn1CCC(=O)N1CCC[N@H+](C[C@@H]2CCOC2)CC1 ZINC001529185335 1014530482 /nfs/dbraw/zinc/53/04/82/1014530482.db2.gz LAOXNNFOWMMQJT-AWEZNQCLSA-N 1 0 322.413 -0.058 50 0 DBAARO NC(=O)N1CCC[C@H](C(=O)N2CCOC3(CC[NH2+]CC3)C2)C1 ZINC001506398843 1019841398 /nfs/dbraw/zinc/84/13/98/1019841398.db2.gz GAWBSWNMLKYTHS-LBPRGKRZSA-N 1 0 310.398 -0.242 50 0 DBAARO O=C(NCC1CC[NH+](CCn2ccnc2)CC1)[C@H]1CCC(=O)N1 ZINC001506411178 1019841447 /nfs/dbraw/zinc/84/14/47/1019841447.db2.gz XEBUBBFJGBAATA-CQSZACIVSA-N 1 0 319.409 -0.010 50 0 DBAARO Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N[C@@H]1COC2(C1)CC[NH2+]CC2 ZINC001506416515 1019843590 /nfs/dbraw/zinc/84/35/90/1019843590.db2.gz GWBAXJFPXPJANG-JTQLQIEISA-N 1 0 322.365 -0.234 50 0 DBAARO COc1ccccc1N1CCN(C(=O)C[C@@H](O)C[NH3+])CC1=O ZINC000082120450 192357737 /nfs/dbraw/zinc/35/77/37/192357737.db2.gz JPLQQNVGRWENPG-LLVKDONJSA-N 1 0 307.350 -0.420 50 0 DBAARO O=c1[nH]cc(CC[NH2+][C@H]2CCOC3(CCOCC3)C2)c(=O)[nH]1 ZINC000082120727 192359227 /nfs/dbraw/zinc/35/92/27/192359227.db2.gz CUBRTULOAINBLB-LBPRGKRZSA-N 1 0 309.366 -0.077 50 0 DBAARO Cc1nn(CCO)cc1CN1CC[NH2+][C@H](C(=O)N2CCCC2)C1 ZINC000072120830 191040720 /nfs/dbraw/zinc/04/07/20/191040720.db2.gz JIDSYEUXTYMKSP-HNNXBMFYSA-N 1 0 321.425 -0.420 50 0 DBAARO Cc1c(-c2cc(C(=O)NC[C@@]3(O)CC[NH2+]C3)no2)cnn1C ZINC000072169289 191068777 /nfs/dbraw/zinc/06/87/77/191068777.db2.gz ANDSWZCAJRIDAK-CQSZACIVSA-N 1 0 305.338 -0.162 50 0 DBAARO COc1ncc(CN2CC[NH2+][C@H](C(=O)N3CCCC3)C2)cn1 ZINC000072172487 191069044 /nfs/dbraw/zinc/06/90/44/191069044.db2.gz OCXAGIBRAXUTKN-ZDUSSCGKSA-N 1 0 305.382 -0.119 50 0 DBAARO CC[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CC[N@@H+]1C[C@@H](C)O ZINC000072279738 191102070 /nfs/dbraw/zinc/10/20/70/191102070.db2.gz CAZZQLWPBIYFPP-CHWSQXEVSA-N 1 0 324.425 -0.639 50 0 DBAARO Cn1nc(CO)c2c1CCN(c1ncnc3c1CC[NH2+]C3)C2 ZINC000067675068 282803684 /nfs/dbraw/zinc/80/36/84/282803684.db2.gz ZRGKKAPSUDJIEP-UHFFFAOYSA-N 1 0 300.366 -0.089 50 0 DBAARO NC(=O)c1cccnc1N1CC[C@@H]2[C@@H](CCC(=O)N2CC[NH3+])C1 ZINC000072428665 191160870 /nfs/dbraw/zinc/16/08/70/191160870.db2.gz FMGNWNNEGJUUOF-WCQYABFASA-N 1 0 317.393 -0.044 50 0 DBAARO Cc1nnnn1CCC[NH+]1CCC2(C[NH2+][C@H](C(=O)[O-])C2)CC1 ZINC000072429306 191162606 /nfs/dbraw/zinc/16/26/06/191162606.db2.gz SYMUMXUMJNEQCZ-LBPRGKRZSA-N 1 0 308.386 -0.100 50 0 DBAARO CS(=O)(=O)c1cnc(NCCO)nc1[C@@H]1CCC[NH2+]C1 ZINC000072432804 191163973 /nfs/dbraw/zinc/16/39/73/191163973.db2.gz SXHCGEGVIPKKBO-SECBINFHSA-N 1 0 300.384 -0.249 50 0 DBAARO [NH3+]CCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21 ZINC000072458381 191172397 /nfs/dbraw/zinc/17/23/97/191172397.db2.gz RAFZSTONUNAMNB-NWDGAFQWSA-N 1 0 306.370 -0.924 50 0 DBAARO O=C(CCc1cc2n(n1)CC[NH2+]C2)NCCSc1c[nH]nn1 ZINC000072480061 191180610 /nfs/dbraw/zinc/18/06/10/191180610.db2.gz FBBYUBKCWIOIFH-UHFFFAOYSA-N 1 0 321.410 -0.055 50 0 DBAARO COCCNc1nc2c(c(N[C@@H]3CCNC3=O)n1)CC[NH2+]CC2 ZINC000072481433 191180688 /nfs/dbraw/zinc/18/06/88/191180688.db2.gz PZZZWPWGTIUQSE-GFCCVEGCSA-N 1 0 320.397 -0.477 50 0 DBAARO Cc1c(C)n(C[C@H](O)C[NH2+]C(CO)(CO)CO)c2ccccc12 ZINC000003905380 181054895 /nfs/dbraw/zinc/05/48/95/181054895.db2.gz LNTONDKFPGBPTO-CQSZACIVSA-N 1 0 322.405 -0.076 50 0 DBAARO O=C(CC[C@@H]1NC(=O)NC1=O)N1CC[NH+](C2CCOCC2)CC1 ZINC000369991045 138155620 /nfs/dbraw/zinc/15/56/20/138155620.db2.gz MFQBRCUVKRZOMU-LBPRGKRZSA-N 1 0 324.381 -0.702 50 0 DBAARO CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H]2C[N@@H+]3CCN2CCC3)O1 ZINC000372981797 138170583 /nfs/dbraw/zinc/17/05/83/138170583.db2.gz XYZXVTZBJGYNMJ-MJBXVCDLSA-N 1 0 324.425 -0.872 50 0 DBAARO C[C@H]1C[N@@H+](C2CCN(C(=O)CN3CCNCC3=O)CC2)CCO1 ZINC000237600861 202299335 /nfs/dbraw/zinc/29/93/35/202299335.db2.gz UDDJSJFEFXAULX-ZDUSSCGKSA-N 1 0 324.425 -0.870 50 0 DBAARO Cc1noc(C)c1CN1CCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000237606359 202301276 /nfs/dbraw/zinc/30/12/76/202301276.db2.gz CKZXABFFHIUQIS-AWEZNQCLSA-N 1 0 308.382 -0.076 50 0 DBAARO C[NH2+]C[C@H]1CCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1 ZINC000178996337 283603393 /nfs/dbraw/zinc/60/33/93/283603393.db2.gz HQZGCEHQOKIHAE-VXGBXAGGSA-N 1 0 303.428 -0.132 50 0 DBAARO OCCOCC[NH2+]C[C@@H](O)COCc1ccc2c(c1)OCO2 ZINC000006552515 181353641 /nfs/dbraw/zinc/35/36/41/181353641.db2.gz ZWMCJNPTQWIXDH-CYBMUJFWSA-N 1 0 313.350 -0.109 50 0 DBAARO C[NH+](C)CCNC(=O)C(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000006719825 181376620 /nfs/dbraw/zinc/37/66/20/181376620.db2.gz DBNZNJCJIGGHBT-UHFFFAOYSA-N 1 0 324.406 -0.048 50 0 DBAARO NC(=O)c1c(NC(=O)C(=O)NCC[NH3+])sc2c1CCCC2 ZINC000006764340 181385284 /nfs/dbraw/zinc/38/52/84/181385284.db2.gz SEZYIFFELORNKK-UHFFFAOYSA-N 1 0 310.379 -0.261 50 0 DBAARO CN(CC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCCC2)C1)C(N)=O ZINC000091435296 193054616 /nfs/dbraw/zinc/05/46/16/193054616.db2.gz ZZWHDPWUQCVYPY-CHWSQXEVSA-N 1 0 312.414 -0.450 50 0 DBAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NCc2cnn3cccnc23)C1 ZINC000091585967 193075299 /nfs/dbraw/zinc/07/52/99/193075299.db2.gz PFQAILFUAGITPU-LLVKDONJSA-N 1 0 316.365 -0.457 50 0 DBAARO Cc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1)C2 ZINC000091494598 193064383 /nfs/dbraw/zinc/06/43/83/193064383.db2.gz SRDYBQUDMQNCAC-SNVBAGLBSA-N 1 0 319.365 -0.882 50 0 DBAARO O=C(Cn1cnnn1)N1C[C@H]2CC[C@@H]1C[N@@H+](C1CCOCC1)C2 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[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2c(=O)[nH]cnc2C1 ZINC000072174201 191071382 /nfs/dbraw/zinc/07/13/82/191071382.db2.gz QDFWIVIQTIZFFL-ZDUSSCGKSA-N 1 0 314.345 -0.070 50 0 DBAARO COCCNc1nc2c(c(N3CCNC(=O)C3)n1)CC[NH2+]CC2 ZINC000072417897 191155391 /nfs/dbraw/zinc/15/53/91/191155391.db2.gz HAIVZMPEUBHSHX-UHFFFAOYSA-N 1 0 320.397 -0.841 50 0 DBAARO CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000000084765 180687605 /nfs/dbraw/zinc/68/76/05/180687605.db2.gz YULCFIQJHSAXCU-UHFFFAOYSA-N 1 0 308.386 -0.276 50 0 biogenic DBAARO Cn1c(CN2CCCC2)nnc1[C@@H]1CCC[N@@H+](C(CO)CO)C1 ZINC000072425649 191159961 /nfs/dbraw/zinc/15/99/61/191159961.db2.gz AABPGTPQGKBVJN-CYBMUJFWSA-N 1 0 323.441 -0.057 50 0 DBAARO COCCNc1nc2c(c(N[C@H]3CCNC3=O)n1)CC[NH2+]CC2 ZINC000072481434 191181912 /nfs/dbraw/zinc/18/19/12/191181912.db2.gz PZZZWPWGTIUQSE-LBPRGKRZSA-N 1 0 320.397 -0.477 50 0 DBAARO [NH3+]CCn1cc(C(=O)N[C@H]2CCCN(c3cnccn3)C2)nn1 ZINC000077285385 191686386 /nfs/dbraw/zinc/68/63/86/191686386.db2.gz 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Cc1cc(N2C[C@H](CO)[C@H](CN3CCOCC3)C2)nc(N)[nH+]1 ZINC000092099499 193158788 /nfs/dbraw/zinc/15/87/88/193158788.db2.gz SLNZNDIGKDGVMO-CHWSQXEVSA-N 1 0 307.398 -0.256 50 0 DBAARO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCC(C)CC1 ZINC000016483580 182046439 /nfs/dbraw/zinc/04/64/39/182046439.db2.gz OEDBDVRINNJEFA-JTQLQIEISA-N 1 0 308.382 -0.031 50 0 DBAARO CC[NH+]1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000020026475 182180143 /nfs/dbraw/zinc/18/01/43/182180143.db2.gz PNCIARVGOVJISS-UHFFFAOYSA-N 1 0 306.370 -0.971 50 0 biogenic DBAARO C[N@@H+]1CCCN(c2cnn(CCn3cncn3)c(=O)c2)CC1 ZINC000020205435 182197404 /nfs/dbraw/zinc/19/74/04/182197404.db2.gz LNNKMGGDLRZKMM-UHFFFAOYSA-N 1 0 303.370 -0.323 50 0 DBAARO CN1c2ccccc2[C@H](NC(=O)C(=O)NCCC[NH+](C)C)C1=O ZINC000013625482 374356145 /nfs/dbraw/zinc/35/61/45/374356145.db2.gz QKHGSOFIIALPJL-ZDUSSCGKSA-N 1 0 318.377 -0.112 50 0 DBAARO Cc1cccc(C[NH2+][C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)c1 ZINC000014749233 374366863 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[NH3+][C@H]1CN[C@H](C(=O)N2CCN(CCc3ccncc3)CC2)C1 ZINC000067640993 374663339 /nfs/dbraw/zinc/66/33/39/374663339.db2.gz RAGALEOWODUEAL-CABCVRRESA-N 1 0 303.410 -0.543 50 0 DBAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CN(C)Cc1ccccn1 ZINC000067692248 374664784 /nfs/dbraw/zinc/66/47/84/374664784.db2.gz PSBQEZANZYJSHD-AAEUAGOBSA-N 1 0 305.382 -0.812 50 0 DBAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CN1CCCC1=O ZINC000067676264 374665235 /nfs/dbraw/zinc/66/52/35/374665235.db2.gz XVUFHDSTKIXORR-NEPJUHHUSA-N 1 0 310.398 -0.595 50 0 DBAARO CCNc1ncc(C(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)NC(C)C)cn1 ZINC000067909342 374667328 /nfs/dbraw/zinc/66/73/28/374667328.db2.gz TYONSQXZTFYZGV-RYUDHWBXSA-N 1 0 320.397 -0.025 50 0 DBAARO C[C@@H](O)[C@H]([NH3+])C(=O)N1CCc2c(nc(N(C)C)nc2N(C)C)C1 ZINC000071730523 374691189 /nfs/dbraw/zinc/69/11/89/374691189.db2.gz CSQIVXZXBRTPER-SKDRFNHKSA-N 1 0 322.413 -0.799 50 0 DBAARO O=C(c1cn(CCN2CC[NH2+]CC2)nn1)N1CCC[C@@H](O)CC1 ZINC000077428777 374721899 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