smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C1(N2CCCCC2)CCCCC1 ZINC000067770833 202932363 /nfs/dbraw/zinc/93/23/63/202932363.db2.gz OQPOMCLIWJQRKE-GJZGRUSLSA-N 1 3 336.480 0.849 50 0 ECAAHO COC(=O)[C@@]12CN(CC(C)(C)N3CCOCC3)C[C@@H]1C[N@H+](C)C2 ZINC000063871656 436647386 /nfs/dbraw/zinc/64/73/86/436647386.db2.gz LOPYOYOILJWCML-YOEHRIQHSA-N 1 3 325.453 0.134 50 0 ECAAHO COC(=O)[C@@]12CN(CC(C)(C)N3CCOCC3)C[C@@H]1C[N@@H+](C)C2 ZINC000063871656 436647387 /nfs/dbraw/zinc/64/73/87/436647387.db2.gz LOPYOYOILJWCML-YOEHRIQHSA-N 1 3 325.453 0.134 50 0 ECAAHO CN(C)CCn1ccnc1C1CCN(C(=O)[C@@H]2C[C@H]([NH3+])CN2C)CC1 ZINC000091434613 218004697 /nfs/dbraw/zinc/00/46/97/218004697.db2.gz JHVCQPKDDZMVKO-HOTGVXAUSA-N 1 3 348.495 0.182 50 0 ECAAHO CN1CCC([NH+]2CCN(Cc3cccc(OCC(N)=O)c3)CC2)CC1 ZINC000216026369 258072236 /nfs/dbraw/zinc/07/22/36/258072236.db2.gz DDGQQZOKMBGESS-UHFFFAOYSA-N 1 3 346.475 0.763 50 0 ECAAHO Cc1ncc2c(c1CNC(=O)CN1CC[C@H]([NH+](C)C)C1)CCNC2 ZINC000072479352 436044639 /nfs/dbraw/zinc/04/46/39/436044639.db2.gz LFQTVZLZODUWIJ-HNNXBMFYSA-N 1 3 331.464 0.288 50 0 ECAAHO C[NH+](C)C[C@@H]1CN(C2CCN(C(=O)c3cccnc3)CC2)C[C@@H]1CO ZINC000091604247 436454790 /nfs/dbraw/zinc/45/47/90/436454790.db2.gz FEMGOOUKIMSBFR-IAGOWNOFSA-N 1 3 346.475 0.788 50 0 ECAAHO OCCN1CCc2nnc([C@@H]3CC[N@H+](Cc4cccnc4)C3)n2CC1 ZINC000257188940 436856663 /nfs/dbraw/zinc/85/66/63/436856663.db2.gz NFQIBTBSUMEVIT-MRXNPFEDSA-N 1 3 342.447 0.513 50 0 ECAAHO OCCN1CCc2nnc([C@@H]3CC[N@@H+](Cc4cccnc4)C3)n2CC1 ZINC000257188940 436856667 /nfs/dbraw/zinc/85/66/67/436856667.db2.gz NFQIBTBSUMEVIT-MRXNPFEDSA-N 1 3 342.447 0.513 50 0 ECAAHO [NH3+]Cc1cn(C2CCN(CCn3c4ccccc4oc3=O)CC2)nn1 ZINC000023231695 202100064 /nfs/dbraw/zinc/10/00/64/202100064.db2.gz ROEMCHLSQYDOLN-UHFFFAOYSA-N 1 3 342.403 0.982 50 0 ECAAHO CN(C)C(=O)NCc1cc2n(n1)CCCN(C[C@H]1[C@@H]3C[NH2+]C[C@H]13)C2 ZINC000102741997 204049202 /nfs/dbraw/zinc/04/92/02/204049202.db2.gz GHNRVQSVFDTDRY-ZSHCYNCHSA-N 1 3 332.452 0.325 50 0 ECAAHO Cc1c(C(=O)N[C@@H]2C[C@@H](C)N(C3CC3)C2)nnn1C1CC[NH2+]CC1 ZINC000237481384 436736860 /nfs/dbraw/zinc/73/68/60/436736860.db2.gz FKFQBKIFTUWHBI-DGCLKSJQSA-N 1 3 332.452 0.866 50 0 ECAAHO CN(C)Cc1ccc(CNC(=O)N2CC[C@H]([NH+](C)C)[C@@H](O)C2)cc1 ZINC000534639529 439532435 /nfs/dbraw/zinc/53/24/35/439532435.db2.gz MLMHVXBFARSNPP-IRXDYDNUSA-N 1 3 334.464 0.955 50 0 ECAAHO CN(C)CCN1C[C@@H](C(=O)N(C)CCC[NH+]2CCCC2)CCC1=O ZINC000020912395 202058252 /nfs/dbraw/zinc/05/82/52/202058252.db2.gz NGFHEFMKUPCFOZ-INIZCTEOSA-N 1 3 338.496 0.731 50 0 ECAAHO C[N@@H+]1CCC[C@H](CN2CCN(Cc3cc4n(n3)CCCNC4)CC2)C1 ZINC000072146761 203170755 /nfs/dbraw/zinc/17/07/55/203170755.db2.gz NKCCEMDDSSWCNZ-KRWDZBQOSA-N 1 3 346.523 0.836 50 0 ECAAHO C[N@H+]1CCC[C@H](CN2CCN(Cc3cc4n(n3)CCCNC4)CC2)C1 ZINC000072146761 203170760 /nfs/dbraw/zinc/17/07/60/203170760.db2.gz NKCCEMDDSSWCNZ-KRWDZBQOSA-N 1 3 346.523 0.836 50 0 ECAAHO Cc1ncc2c(c1CNC(=O)CN1CC[C@@H]([NH+](C)C)C1)CCNC2 ZINC000072479353 302705697 /nfs/dbraw/zinc/70/56/97/302705697.db2.gz LFQTVZLZODUWIJ-OAHLLOKOSA-N 1 3 331.464 0.288 50 0 ECAAHO COCC[N@@H+]1CC[C@H](CN(C)C(=O)CN2CCCN(C)CC2)C1 ZINC000584894916 439626317 /nfs/dbraw/zinc/62/63/17/439626317.db2.gz COSDTHAJGDRLDV-MRXNPFEDSA-N 1 3 326.485 0.051 50 0 ECAAHO COCC[N@H+]1CC[C@H](CN(C)C(=O)CN2CCCN(C)CC2)C1 ZINC000584894916 439626319 /nfs/dbraw/zinc/62/63/19/439626319.db2.gz COSDTHAJGDRLDV-MRXNPFEDSA-N 1 3 326.485 0.051 50 0 ECAAHO CN1CCOC[C@H](CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000584896495 439626369 /nfs/dbraw/zinc/62/63/69/439626369.db2.gz BDPKNGRCZBQQGX-OAHLLOKOSA-N 1 3 333.436 0.491 50 0 ECAAHO [NH3+]CCOc1cccc(CC(=O)N[C@H]2COC[C@@H]2N2CCCC2)c1 ZINC000426515757 254787365 /nfs/dbraw/zinc/78/73/65/254787365.db2.gz RNNUXPPVBSCQSV-IRXDYDNUSA-N 1 3 333.432 0.546 50 0 ECAAHO CN1CCN(C(=O)[C@H](N)Cc2ccccc2)CC12CC[NH+](C)CC2 ZINC000067587044 436716737 /nfs/dbraw/zinc/71/67/37/436716737.db2.gz BSCPBKZWVCSDNW-QGZVFWFLSA-N 1 3 330.476 0.795 50 0 ECAAHO CC[C@@H]1CN(C[C@H](O)C[NH+]2CCC(C)CC2)CCN1C[C@@H](C)O ZINC000084736460 545712789 /nfs/dbraw/zinc/71/27/89/545712789.db2.gz QIWGSAFCLKQBPN-KZNAEPCWSA-N 1 3 327.513 0.856 50 0 ECAAHO C[C@@H](O)C[NH+]1CCC(CN[C@H](C)C(=O)NCC(F)(F)F)CC1 ZINC000069510325 203012124 /nfs/dbraw/zinc/01/21/24/203012124.db2.gz LKLIVEOJSYFYCB-GHMZBOCLSA-N 1 3 325.375 0.736 50 0 ECAAHO OCC[C@@H]1CN(c2ncnc3c2CC[NH2+]CC3)CCN1CC1CC1 ZINC000072407222 203215408 /nfs/dbraw/zinc/21/54/08/203215408.db2.gz SWDQQWJJOSGNEX-OAHLLOKOSA-N 1 3 331.464 0.448 50 0 ECAAHO COc1cc(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)ccc1OCC[NH3+] ZINC000426537367 254788485 /nfs/dbraw/zinc/78/84/85/254788485.db2.gz AOWHPNIQIWLRES-GJZGRUSLSA-N 1 3 349.431 0.314 50 0 ECAAHO Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CCCC[NH3+])C(=O)N3C2)cc1 ZINC000014746625 436076678 /nfs/dbraw/zinc/07/66/78/436076678.db2.gz OXGXHXBQBLHQKO-ULQDDVLXSA-N 1 3 344.459 0.682 50 0 ECAAHO O=C(NCC1(c2cccc(F)c2)CCOCC1)C12CNCC1C[NH2+]C2 ZINC000065373441 436656277 /nfs/dbraw/zinc/65/62/77/436656277.db2.gz PYGLFWGPRNAEHM-UHFFFAOYSA-N 1 3 347.434 0.799 50 0 ECAAHO CCS(=O)(=O)CCNC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C1CCCC1)C2 ZINC000065534018 436667408 /nfs/dbraw/zinc/66/74/08/436667408.db2.gz ONGFSYXTOHMNAD-CZUORRHYSA-N 1 3 343.493 0.001 50 0 ECAAHO CCS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065534018 436667411 /nfs/dbraw/zinc/66/74/11/436667411.db2.gz ONGFSYXTOHMNAD-CZUORRHYSA-N 1 3 343.493 0.001 50 0 ECAAHO CCS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065534018 436667414 /nfs/dbraw/zinc/66/74/14/436667414.db2.gz ONGFSYXTOHMNAD-CZUORRHYSA-N 1 3 343.493 0.001 50 0 ECAAHO COCC[NH+]1CCC(CN2CCN(c3ncc(C)c(N)n3)CC2)CC1 ZINC000067821858 436725228 /nfs/dbraw/zinc/72/52/28/436725228.db2.gz CSMGQGSFCAXAOL-UHFFFAOYSA-N 1 3 348.495 0.848 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@H](O)C[N@@H+]2CCc3ccccc3C2)C[C@@H]1C ZINC000239762037 436757479 /nfs/dbraw/zinc/75/74/79/436757479.db2.gz CKOXUYOBWGODAG-ABSDTBQOSA-N 1 3 347.503 0.793 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@H](O)C[N@H+]2CCc3ccccc3C2)C[C@@H]1C ZINC000239762037 436757481 /nfs/dbraw/zinc/75/74/81/436757481.db2.gz CKOXUYOBWGODAG-ABSDTBQOSA-N 1 3 347.503 0.793 50 0 ECAAHO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)CN2CCCN(C)CC2)C1 ZINC000584894915 439625969 /nfs/dbraw/zinc/62/59/69/439625969.db2.gz COSDTHAJGDRLDV-INIZCTEOSA-N 1 3 326.485 0.051 50 0 ECAAHO COCC[N@H+]1CC[C@@H](CN(C)C(=O)CN2CCCN(C)CC2)C1 ZINC000584894915 439625973 /nfs/dbraw/zinc/62/59/73/439625973.db2.gz COSDTHAJGDRLDV-INIZCTEOSA-N 1 3 326.485 0.051 50 0 ECAAHO CN1CCN([C@@H]2CC[N@H+](Cc3cccc4nonc43)C[C@H]2O)CC1 ZINC000020601617 740190658 /nfs/dbraw/zinc/19/06/58/740190658.db2.gz PBQQTEOKXDNUAQ-HZPDHXFCSA-N 1 3 331.420 0.405 50 0 ECAAHO CN1CCN([C@@H]2CC[N@@H+](Cc3cccc4nonc43)C[C@H]2O)CC1 ZINC000020601617 740190662 /nfs/dbraw/zinc/19/06/62/740190662.db2.gz PBQQTEOKXDNUAQ-HZPDHXFCSA-N 1 3 331.420 0.405 50 0 ECAAHO NC(=O)CCNCc1ccccc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000012386539 211364733 /nfs/dbraw/zinc/36/47/33/211364733.db2.gz AYMMLWFYHLPHRG-INIZCTEOSA-N 1 3 335.448 0.877 50 0 ECAAHO C[NH+](C)CCn1ccnc1C1CCN(C(=O)C[C@H]2CNCCO2)CC1 ZINC000091460049 218009507 /nfs/dbraw/zinc/00/95/07/218009507.db2.gz JTAKSPNQLBFFMJ-INIZCTEOSA-N 1 3 349.479 0.529 50 0 ECAAHO C[C@H](C(=O)N1CCC[C@@H](C(=O)NCC[NH3+])C1)[C@@H](N)c1ccccc1 ZINC000262555017 165361441 /nfs/dbraw/zinc/36/14/41/165361441.db2.gz WNVMRURBLMEIRT-NUEKZKHPSA-N 1 3 332.448 0.636 50 0 ECAAHO Cc1c(C(=O)N[C@@H]2C[C@H](C)N(C3CC3)C2)nnn1C1CC[NH2+]CC1 ZINC000237694289 436741548 /nfs/dbraw/zinc/74/15/48/436741548.db2.gz FKFQBKIFTUWHBI-WCQYABFASA-N 1 3 332.452 0.866 50 0 ECAAHO O=C([C@@H]1C[C@H]1C(=O)N1CC[N@@H+]2CCC[C@H]2C1)N1CCN2CCC[C@H]2C1 ZINC000248737182 436809502 /nfs/dbraw/zinc/80/95/02/436809502.db2.gz NTIJIYURTBCPIK-MWDXBVQZSA-N 1 3 346.475 0.236 50 0 ECAAHO O=C([C@@H]1C[C@H]1C(=O)N1CC[N@H+]2CCC[C@H]2C1)N1CCN2CCC[C@H]2C1 ZINC000248737182 436809504 /nfs/dbraw/zinc/80/95/04/436809504.db2.gz NTIJIYURTBCPIK-MWDXBVQZSA-N 1 3 346.475 0.236 50 0 ECAAHO c1c(CN2CCCN(CCC[NH+]3CCCC3)CC2)nn2c1CNCC2 ZINC000072138990 216026590 /nfs/dbraw/zinc/02/65/90/216026590.db2.gz PCYCRPJMLRUEAR-UHFFFAOYSA-N 1 3 346.523 0.980 50 0 ECAAHO CCN1CCC([N@@H+]2CCN[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000072144957 216030794 /nfs/dbraw/zinc/03/07/94/216030794.db2.gz WWVMVTKOVYQAHT-QGZVFWFLSA-N 1 3 331.464 0.456 50 0 ECAAHO CCN1CCC([N@H+]2CCN[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000072144957 216030795 /nfs/dbraw/zinc/03/07/95/216030795.db2.gz WWVMVTKOVYQAHT-QGZVFWFLSA-N 1 3 331.464 0.456 50 0 ECAAHO CC(C)OCCN1CCC(NC(=O)C[C@@]2(O)CCC[N@H+](C)C2)CC1 ZINC000585134526 439633964 /nfs/dbraw/zinc/63/39/64/439633964.db2.gz YBJKDLKEGHPJHN-SFHVURJKSA-N 1 3 341.496 0.839 50 0 ECAAHO CC(C)OCCN1CCC(NC(=O)C[C@@]2(O)CCC[N@@H+](C)C2)CC1 ZINC000585134526 439633967 /nfs/dbraw/zinc/63/39/67/439633967.db2.gz YBJKDLKEGHPJHN-SFHVURJKSA-N 1 3 341.496 0.839 50 0 ECAAHO CN1CCOC[C@H](Cn2ccnc2-c2cc3n(n2)CCC[NH2+]C3)C1 ZINC000072410877 216202343 /nfs/dbraw/zinc/20/23/43/216202343.db2.gz MUTNYCSCPPCPSK-AWEZNQCLSA-N 1 3 330.436 0.818 50 0 ECAAHO CN1CC2(C[C@@H]1C(=O)NCC1(Cn3cccn3)CC1)CC[NH2+]CC2 ZINC000072431341 216224112 /nfs/dbraw/zinc/22/41/12/216224112.db2.gz DFZNHELKHFSXTE-OAHLLOKOSA-N 1 3 331.464 0.853 50 0 ECAAHO Cn1nnnc1SCC[NH2+]C[C@]1(O)CCCN2CCCC[C@@H]21 ZINC000063882716 436647400 /nfs/dbraw/zinc/64/74/00/436647400.db2.gz ZHEPDSUWSOMTNB-TZMCWYRMSA-N 1 3 326.470 0.271 50 0 ECAAHO COC(=O)c1c(OC[C@@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCNCC2 ZINC000299774390 437112287 /nfs/dbraw/zinc/11/22/87/437112287.db2.gz HMIWIBRSJKJKBA-CYBMUJFWSA-N 1 3 349.431 0.501 50 0 ECAAHO COC(=O)c1c(OC[C@@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CCNCC2 ZINC000299774390 437112292 /nfs/dbraw/zinc/11/22/92/437112292.db2.gz HMIWIBRSJKJKBA-CYBMUJFWSA-N 1 3 349.431 0.501 50 0 ECAAHO Cc1ncc2c(c1CNC(=O)CN1CCCN(C)CC1)CC[NH2+]C2 ZINC000072410200 216202795 /nfs/dbraw/zinc/20/27/95/216202795.db2.gz JPNLHFXYMOBFSS-UHFFFAOYSA-N 1 3 331.464 0.289 50 0 ECAAHO Cc1cc(C)n(CCNC(=O)[C@@H]2CC3(CN2C)CC[NH2+]CC3)c(=O)n1 ZINC000072422909 216212388 /nfs/dbraw/zinc/21/23/88/216212388.db2.gz RRBCVOMCRMRMBJ-HNNXBMFYSA-N 1 3 347.463 0.050 50 0 ECAAHO OCC[C@H]1CN(c2ncnc3c2CC[NH2+]CC3)CCN1CC1CC1 ZINC000106943178 436606915 /nfs/dbraw/zinc/60/69/15/436606915.db2.gz SWDQQWJJOSGNEX-HNNXBMFYSA-N 1 3 331.464 0.448 50 0 ECAAHO COc1ccc(F)c(CN2CCC[C@@](O)(CNCCC[NH3+])C2=O)c1 ZINC000067675199 215180860 /nfs/dbraw/zinc/18/08/60/215180860.db2.gz CHLHXQLYNVRJBQ-QGZVFWFLSA-N 1 3 339.411 0.626 50 0 ECAAHO CC(C)CN1CCC([NH2+][C@@H]2CCOC[C@H]2OCC(=O)N(C)C)CC1 ZINC000222369066 277386412 /nfs/dbraw/zinc/38/64/12/277386412.db2.gz WJYAMDVIQCMMEA-IAGOWNOFSA-N 1 3 341.496 0.959 50 0 ECAAHO COc1ccc(C(=O)NCC2(O)CCN(C)CC2)c(OCC[NH3+])c1 ZINC000426628211 438069323 /nfs/dbraw/zinc/06/93/23/438069323.db2.gz JWIBFXBCNBVKRC-UHFFFAOYSA-N 1 3 337.420 0.219 50 0 ECAAHO CC(C)OCCN1CCC(NC(=O)C[C@]2(O)CCC[N@H+](C)C2)CC1 ZINC000585134525 439634712 /nfs/dbraw/zinc/63/47/12/439634712.db2.gz YBJKDLKEGHPJHN-GOSISDBHSA-N 1 3 341.496 0.839 50 0 ECAAHO CC(C)OCCN1CCC(NC(=O)C[C@]2(O)CCC[N@@H+](C)C2)CC1 ZINC000585134525 439634714 /nfs/dbraw/zinc/63/47/14/439634714.db2.gz YBJKDLKEGHPJHN-GOSISDBHSA-N 1 3 341.496 0.839 50 0 ECAAHO O[C@H]1C[N@@H+](C2CCOCC2)C[C@@H]1N1CCN(c2ccncc2)CC1 ZINC000072463358 436045257 /nfs/dbraw/zinc/04/52/57/436045257.db2.gz IVGPZJSAHZSBGQ-ROUUACIJSA-N 1 3 332.448 0.428 50 0 ECAAHO O[C@H]1C[N@H+](C2CCOCC2)C[C@@H]1N1CCN(c2ccncc2)CC1 ZINC000072463358 436045262 /nfs/dbraw/zinc/04/52/62/436045262.db2.gz IVGPZJSAHZSBGQ-ROUUACIJSA-N 1 3 332.448 0.428 50 0 ECAAHO O=C(NCCc1nc(Cc2ccccc2)no1)C12CNCC1C[NH2+]C2 ZINC000096140001 436515173 /nfs/dbraw/zinc/51/51/73/436515173.db2.gz GTTVVWOUPAMOAP-UHFFFAOYSA-N 1 3 341.415 0.128 50 0 ECAAHO O=C(NCc1nc[nH]n1)[C@@]12C[NH2+]C[C@@H]1CN(Cc1ccccc1)C2 ZINC000065454954 436663563 /nfs/dbraw/zinc/66/35/63/436663563.db2.gz ZLWLKIJCEASIGZ-RHSMWYFYSA-N 1 3 326.404 0.143 50 0 ECAAHO O=C(NCc1nnc[nH]1)[C@@]12C[NH2+]C[C@@H]1CN(Cc1ccccc1)C2 ZINC000065454954 436663566 /nfs/dbraw/zinc/66/35/66/436663566.db2.gz ZLWLKIJCEASIGZ-RHSMWYFYSA-N 1 3 326.404 0.143 50 0 ECAAHO CN1CCC(O)(CNC(=O)[C@H]2CCC[N@@H+](C3CCOCC3)C2)CC1 ZINC000670449484 548014452 /nfs/dbraw/zinc/01/44/52/548014452.db2.gz FLARDLFQJNSTNM-HNNXBMFYSA-N 1 3 339.480 0.450 50 0 ECAAHO CN1CCC(O)(CNC(=O)[C@H]2CCC[N@H+](C3CCOCC3)C2)CC1 ZINC000670449484 548014458 /nfs/dbraw/zinc/01/44/58/548014458.db2.gz FLARDLFQJNSTNM-HNNXBMFYSA-N 1 3 339.480 0.450 50 0 ECAAHO COc1ccccc1OC1CCN(C(=O)C23CNCC2C[NH2+]C3)CC1 ZINC000065393811 436658687 /nfs/dbraw/zinc/65/86/87/436658687.db2.gz FUROJQZVTMZZOE-UHFFFAOYSA-N 1 3 345.443 0.874 50 0 ECAAHO CN(C)CCn1ccnc1C1CCN(C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1 ZINC000102688602 219222616 /nfs/dbraw/zinc/22/26/16/219222616.db2.gz WNCKAJDJJHOMGQ-ZSHCYNCHSA-N 1 3 331.464 0.616 50 0 ECAAHO CCCN1CC2(C[C@@H]1C(=O)NCCc1ncnn1C)CC[NH+](C)CC2 ZINC000072447701 216237227 /nfs/dbraw/zinc/23/72/27/216237227.db2.gz XRLDVJISOAGZHS-OAHLLOKOSA-N 1 3 348.495 0.670 50 0 ECAAHO C[C@@H](Cn1ccnc1-c1cc2n(n1)CCC[NH2+]C2)N1CCN(C)CC1 ZINC000072474521 216251849 /nfs/dbraw/zinc/25/18/49/216251849.db2.gz GUWBVUONPCHSQH-HNNXBMFYSA-N 1 3 343.479 0.876 50 0 ECAAHO CNCC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 ZINC000082114938 277263561 /nfs/dbraw/zinc/26/35/61/277263561.db2.gz UHMIKZPJVMEJIM-OAHLLOKOSA-N 1 3 336.480 0.531 50 0 ECAAHO CNCC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 ZINC000082114938 277263564 /nfs/dbraw/zinc/26/35/64/277263564.db2.gz UHMIKZPJVMEJIM-OAHLLOKOSA-N 1 3 336.480 0.531 50 0 ECAAHO CCOCCN1CCC2(CC1)CC[N@H+](CCC(N)=O)C[C@H]2CO ZINC000102543300 436551323 /nfs/dbraw/zinc/55/13/23/436551323.db2.gz YKCDLEXIOYBHGE-HNNXBMFYSA-N 1 3 327.469 0.295 50 0 ECAAHO CCOCCN1CCC2(CC1)CC[N@@H+](CCC(N)=O)C[C@H]2CO ZINC000102543300 436551326 /nfs/dbraw/zinc/55/13/26/436551326.db2.gz YKCDLEXIOYBHGE-HNNXBMFYSA-N 1 3 327.469 0.295 50 0 ECAAHO CN(C)C[C@H](Nc1nc(N)nc2c1CC[NH2+]CC2)c1ccccc1 ZINC000072431169 216223490 /nfs/dbraw/zinc/22/34/90/216223490.db2.gz DJHKNTAAIOTGLP-INIZCTEOSA-N 1 3 326.448 0.884 50 0 ECAAHO CN(C)CCN1C[C@H](C(=O)N(C)CCC[NH+]2CCCC2)CCC1=O ZINC000020912398 212186099 /nfs/dbraw/zinc/18/60/99/212186099.db2.gz NGFHEFMKUPCFOZ-MRXNPFEDSA-N 1 3 338.496 0.731 50 0 ECAAHO COCC[N@@H+]1CC[C@@H](C(=O)N2CCN(C)C3(CCN(C)CC3)C2)C1 ZINC000067677437 285053278 /nfs/dbraw/zinc/05/32/78/285053278.db2.gz UBJKLEQCKPJXHA-MRXNPFEDSA-N 1 3 338.496 0.193 50 0 ECAAHO COCC[N@H+]1CC[C@@H](C(=O)N2CCN(C)C3(CCN(C)CC3)C2)C1 ZINC000067677437 285053279 /nfs/dbraw/zinc/05/32/79/285053279.db2.gz UBJKLEQCKPJXHA-MRXNPFEDSA-N 1 3 338.496 0.193 50 0 ECAAHO Cc1c(C(=O)N[C@H]2C[C@@H](C)N(C3CC3)C2)nnn1C1CC[NH2+]CC1 ZINC000237491634 436735579 /nfs/dbraw/zinc/73/55/79/436735579.db2.gz FKFQBKIFTUWHBI-YPMHNXCESA-N 1 3 332.452 0.866 50 0 ECAAHO COCc1cc(CNC(=O)[C@@]23CNC[C@@H]2C[N@@H+](C2CCCC2)C3)[nH]n1 ZINC000067723765 215194553 /nfs/dbraw/zinc/19/45/53/215194553.db2.gz NLBDEKBZGUVDRO-FZKQIMNGSA-N 1 3 347.463 0.636 50 0 ECAAHO COCc1cc(CNC(=O)[C@@]23CNC[C@@H]2C[N@H+](C2CCCC2)C3)[nH]n1 ZINC000067723765 215194557 /nfs/dbraw/zinc/19/45/57/215194557.db2.gz NLBDEKBZGUVDRO-FZKQIMNGSA-N 1 3 347.463 0.636 50 0 ECAAHO [NH3+]CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccsc3)CN2C1=O ZINC000014530864 211740721 /nfs/dbraw/zinc/74/07/21/211740721.db2.gz YMAUABPUSKKBLX-IHRRRGAJSA-N 1 3 336.461 0.435 50 0 ECAAHO CNc1cc(C)nc(N2C[C@H](CO)[C@H](C[N@@H+]3CCCN(C)CC3)C2)n1 ZINC000091746569 218058606 /nfs/dbraw/zinc/05/86/06/218058606.db2.gz WGLHHZAEUYQZPW-HZPDHXFCSA-N 1 3 348.495 0.509 50 0 ECAAHO CNc1cc(C)nc(N2C[C@H](CO)[C@H](C[N@H+]3CCCN(C)CC3)C2)n1 ZINC000091746569 218058609 /nfs/dbraw/zinc/05/86/09/218058609.db2.gz WGLHHZAEUYQZPW-HZPDHXFCSA-N 1 3 348.495 0.509 50 0 ECAAHO CNc1cc(C)nc(N2C[C@H](CO)[C@H](CN3CCC[N@H+](C)CC3)C2)n1 ZINC000091746569 218058612 /nfs/dbraw/zinc/05/86/12/218058612.db2.gz WGLHHZAEUYQZPW-HZPDHXFCSA-N 1 3 348.495 0.509 50 0 ECAAHO CNc1cc(C)nc(N2C[C@H](CO)[C@H](CN3CCC[N@@H+](C)CC3)C2)n1 ZINC000091746569 218058613 /nfs/dbraw/zinc/05/86/13/218058613.db2.gz WGLHHZAEUYQZPW-HZPDHXFCSA-N 1 3 348.495 0.509 50 0 ECAAHO CC(C)C[N@H+](C)CCCN1CC2(CCN(C(=O)CN)CC2)OC1=O ZINC000077421211 277374486 /nfs/dbraw/zinc/37/44/86/277374486.db2.gz SVEXYLFDJMGEEV-UHFFFAOYSA-N 1 3 340.468 0.736 50 0 ECAAHO CC(C)C[N@@H+](C)CCCN1CC2(CCN(C(=O)CN)CC2)OC1=O ZINC000077421211 277374487 /nfs/dbraw/zinc/37/44/87/277374487.db2.gz SVEXYLFDJMGEEV-UHFFFAOYSA-N 1 3 340.468 0.736 50 0 ECAAHO OCCN1CCc2nnc([C@H]3CC[N@H+](Cc4cccnc4)C3)n2CC1 ZINC000257188939 436857710 /nfs/dbraw/zinc/85/77/10/436857710.db2.gz NFQIBTBSUMEVIT-INIZCTEOSA-N 1 3 342.447 0.513 50 0 ECAAHO OCCN1CCc2nnc([C@H]3CC[N@@H+](Cc4cccnc4)C3)n2CC1 ZINC000257188939 436857715 /nfs/dbraw/zinc/85/77/15/436857715.db2.gz NFQIBTBSUMEVIT-INIZCTEOSA-N 1 3 342.447 0.513 50 0 ECAAHO [NH3+]CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN2C1=O ZINC000014540795 436072734 /nfs/dbraw/zinc/07/27/34/436072734.db2.gz SHAYDUIRMBBFHQ-JYJNAYRXSA-N 1 3 330.432 0.373 50 0 ECAAHO CN1CC2(C[C@@H]1C(=O)NCCCc1csc(N)n1)CC[NH2+]CC2 ZINC000072410472 216202551 /nfs/dbraw/zinc/20/25/51/216202551.db2.gz ACISODIMLKRAJK-CYBMUJFWSA-N 1 3 337.493 0.848 50 0 ECAAHO C[C@@H](C(=O)NCC(F)(F)F)N(C)CC1CC[NH+](CCO)CC1 ZINC000069950543 435979566 /nfs/dbraw/zinc/97/95/66/435979566.db2.gz XJEYLWIVDHORNW-NSHDSACASA-N 1 3 325.375 0.690 50 0 ECAAHO Cc1cc(C)n(CCNC(=O)[C@H]2CC3(CN2C)CC[NH2+]CC3)c(=O)n1 ZINC000072422910 436044888 /nfs/dbraw/zinc/04/48/88/436044888.db2.gz RRBCVOMCRMRMBJ-OAHLLOKOSA-N 1 3 347.463 0.050 50 0 ECAAHO O=C(NCCN1CCCCC1=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065387327 436657026 /nfs/dbraw/zinc/65/70/26/436657026.db2.gz UOJHCZKMAPCAKJ-DNVCBOLYSA-N 1 3 348.491 0.579 50 0 ECAAHO O=C(NCCN1CCCCC1=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065387327 436657027 /nfs/dbraw/zinc/65/70/27/436657027.db2.gz UOJHCZKMAPCAKJ-DNVCBOLYSA-N 1 3 348.491 0.579 50 0 ECAAHO NC(=O)C1CCN(CCCNc2cc(C3CC([NH3+])C3)ncn2)CC1 ZINC000222695830 436703580 /nfs/dbraw/zinc/70/35/80/436703580.db2.gz VFHNONNIZVVMBR-UHFFFAOYSA-N 1 3 332.452 0.681 50 0 ECAAHO COc1ccc(F)c(CN2CCC[C@](O)(CNCCC[NH3+])C2=O)c1 ZINC000067675198 215180204 /nfs/dbraw/zinc/18/02/04/215180204.db2.gz CHLHXQLYNVRJBQ-KRWDZBQOSA-N 1 3 339.411 0.626 50 0 ECAAHO [NH3+]Cc1ccc(C(=O)N2CCN(c3ccncc3)C[C@H](O)C2)cc1 ZINC000097522767 295278039 /nfs/dbraw/zinc/27/80/39/295278039.db2.gz KVRMXCFRGFEAQL-KRWDZBQOSA-N 1 3 326.400 0.864 50 0 ECAAHO CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+]([C@H](C)COC)CC2 ZINC000014744838 436076014 /nfs/dbraw/zinc/07/60/14/436076014.db2.gz SJIZADCXRMQRMS-CQSZACIVSA-N 1 3 340.468 0.702 50 0 ECAAHO [NH3+]CCOc1ccc(CC(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)cc1 ZINC000426428836 438060968 /nfs/dbraw/zinc/06/09/68/438060968.db2.gz FZQQCSHWCDBGDB-IRXDYDNUSA-N 1 3 333.432 0.234 50 0 ECAAHO C[NH2+][C@@H](CO)C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2 ZINC000082127709 436360995 /nfs/dbraw/zinc/36/09/95/436360995.db2.gz JNSBLISRIPYLSY-KRWDZBQOSA-N 1 3 349.479 0.618 50 0 ECAAHO Cc1nn(C)c(N2CCOCC2)c1CNCCOCC[NH+](C)C ZINC000097164991 436540538 /nfs/dbraw/zinc/54/05/38/436540538.db2.gz FFLMFDGOQLSXBC-UHFFFAOYSA-N 1 3 325.457 0.233 50 0 ECAAHO CCc1nc(CNC(=O)[C@@]23CNC[C@@H]2C[N@@H+](C2CCCC2)C3)no1 ZINC000065427003 436658932 /nfs/dbraw/zinc/65/89/32/436658932.db2.gz XUBLRDIPOTWPQG-SJKOYZFVSA-N 1 3 333.436 0.712 50 0 ECAAHO CCc1nc(CNC(=O)[C@@]23CNC[C@@H]2C[N@H+](C2CCCC2)C3)no1 ZINC000065427003 436658934 /nfs/dbraw/zinc/65/89/34/436658934.db2.gz XUBLRDIPOTWPQG-SJKOYZFVSA-N 1 3 333.436 0.712 50 0 ECAAHO C[C@H](O)C[NH+]1CCC(CN[C@@H](C)C(=O)NCC(F)(F)F)CC1 ZINC000069510318 436777581 /nfs/dbraw/zinc/77/75/81/436777581.db2.gz LKLIVEOJSYFYCB-QWRGUYRKSA-N 1 3 325.375 0.736 50 0 ECAAHO Cc1cc2c(cc1CN1CC[C@H](CNC(=O)C3C[NH2+]C3)C1)OCCO2 ZINC000067867413 215234494 /nfs/dbraw/zinc/23/44/94/215234494.db2.gz SKIBREGDOWXMAD-CQSZACIVSA-N 1 3 345.443 0.924 50 0 ECAAHO Cc1nc(C2CC[NH2+]CC2)cc(N2C[C@H](O)[C@@H](N3CCCC3)C2)n1 ZINC000067955528 215259329 /nfs/dbraw/zinc/25/93/29/215259329.db2.gz YHWIYQIZNYAYPS-IRXDYDNUSA-N 1 3 331.464 0.897 50 0 ECAAHO [NH3+]CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cccc(F)c3)CN2C1=O ZINC000014538687 436072553 /nfs/dbraw/zinc/07/25/53/436072553.db2.gz NXCGLHSBLFEERV-JYJNAYRXSA-N 1 3 348.422 0.512 50 0 ECAAHO Cn1c(CN2CCN(c3ccncc3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000240662392 436759576 /nfs/dbraw/zinc/75/95/76/436759576.db2.gz PKPOBIYMAZEVLE-HDJSIYSDSA-N 1 3 327.436 0.737 50 0 ECAAHO COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)cc1OCC[NH3+] ZINC000426573076 438068016 /nfs/dbraw/zinc/06/80/16/438068016.db2.gz KWXTVJSEHKQTNV-GJZGRUSLSA-N 1 3 349.431 0.314 50 0 ECAAHO COc1cccc([C@H]2CN(C(=O)CN3CCCN(C)CC3)C[C@@H]2[NH3+])c1 ZINC000091624954 218033165 /nfs/dbraw/zinc/03/31/65/218033165.db2.gz NWSQQTLQMWTMMI-MSOLQXFVSA-N 1 3 346.475 0.586 50 0 ECAAHO CN1CCC(O)(CNC(=O)[C@@H]2CCC[N@@H+](C3CCOCC3)C2)CC1 ZINC000670449485 548014151 /nfs/dbraw/zinc/01/41/51/548014151.db2.gz FLARDLFQJNSTNM-OAHLLOKOSA-N 1 3 339.480 0.450 50 0 ECAAHO CN1CCC(O)(CNC(=O)[C@@H]2CCC[N@H+](C3CCOCC3)C2)CC1 ZINC000670449485 548014154 /nfs/dbraw/zinc/01/41/54/548014154.db2.gz FLARDLFQJNSTNM-OAHLLOKOSA-N 1 3 339.480 0.450 50 0 ECAAHO CC(C)C[N@H+](C)CCN1CC2(CCN(C[C@H](O)CO)CC2)OC1=O ZINC000072406786 277374459 /nfs/dbraw/zinc/37/44/59/277374459.db2.gz LFEJZBAWSLJLDI-HNNXBMFYSA-N 1 3 343.468 0.214 50 0 ECAAHO CC(C)C[N@@H+](C)CCN1CC2(CCN(C[C@H](O)CO)CC2)OC1=O ZINC000072406786 277374460 /nfs/dbraw/zinc/37/44/60/277374460.db2.gz LFEJZBAWSLJLDI-HNNXBMFYSA-N 1 3 343.468 0.214 50 0 ECAAHO C[C@@H](O)C[NH+]1CCC(CN[C@@H](C)C(=O)NCC(F)(F)F)CC1 ZINC000069510321 436777021 /nfs/dbraw/zinc/77/70/21/436777021.db2.gz LKLIVEOJSYFYCB-MNOVXSKESA-N 1 3 325.375 0.736 50 0 ECAAHO CC[C@@H]1CN(C[C@@H](O)C[NH+]2CCC(C)CC2)CCN1C[C@@H](C)O ZINC000229803272 242201836 /nfs/dbraw/zinc/20/18/36/242201836.db2.gz QIWGSAFCLKQBPN-KURKYZTESA-N 1 3 327.513 0.856 50 0 ECAAHO C[C@H](C(=O)N1CCC[C@H](C(=O)NCC[NH3+])C1)[C@H](N)c1ccccc1 ZINC000262555014 165361458 /nfs/dbraw/zinc/36/14/58/165361458.db2.gz WNVMRURBLMEIRT-BPUTZDHNSA-N 1 3 332.448 0.636 50 0 ECAAHO C[C@H](C(=O)N1CCC[C@H](C(=O)NCC[NH3+])C1)[C@@H](N)c1ccccc1 ZINC000262555015 165361738 /nfs/dbraw/zinc/36/17/38/165361738.db2.gz WNVMRURBLMEIRT-CWRNSKLLSA-N 1 3 332.448 0.636 50 0 ECAAHO Cc1nnc2n1CCN(C(=O)[C@H]1CC3(CN1C)CC[NH2+]CC3)CC2 ZINC000072417859 279237989 /nfs/dbraw/zinc/23/79/89/279237989.db2.gz MITOVCZZTQRKKH-CQSZACIVSA-N 1 3 332.452 0.045 50 0 ECAAHO Nc1nc(C2CC([NH3+])C2)cc(N2CCC(CN3CCOCC3)CC2)n1 ZINC000222300603 436702364 /nfs/dbraw/zinc/70/23/64/436702364.db2.gz VLJIRFTXDQIZSO-UHFFFAOYSA-N 1 3 346.479 0.812 50 0 ECAAHO Cc1c(C(=O)N[C@H]2C[C@H](C)N(C3CC3)C2)nnn1C1CC[NH2+]CC1 ZINC000237715808 436742334 /nfs/dbraw/zinc/74/23/34/436742334.db2.gz FKFQBKIFTUWHBI-AAEUAGOBSA-N 1 3 332.452 0.866 50 0 ECAAHO CN1CCOC[C@@H](Cn2ccnc2-c2cc3n(n2)CCC[NH2+]C3)C1 ZINC000072410878 216202895 /nfs/dbraw/zinc/20/28/95/216202895.db2.gz MUTNYCSCPPCPSK-CQSZACIVSA-N 1 3 330.436 0.818 50 0 ECAAHO Cn1cnnc1C1CCN(C(=O)[C@H]2CC3(CN2C)CC[NH2+]CC3)CC1 ZINC000072475664 216252541 /nfs/dbraw/zinc/25/25/41/216252541.db2.gz BHNALHNTKFAEHM-OAHLLOKOSA-N 1 3 346.479 0.595 50 0 ECAAHO COCC[N@@H+]1CC[C@H](C(=O)N2CCN(C)C3(CCN(C)CC3)C2)C1 ZINC000067677439 285056983 /nfs/dbraw/zinc/05/69/83/285056983.db2.gz UBJKLEQCKPJXHA-INIZCTEOSA-N 1 3 338.496 0.193 50 0 ECAAHO COCC[N@H+]1CC[C@H](C(=O)N2CCN(C)C3(CCN(C)CC3)C2)C1 ZINC000067677439 285056986 /nfs/dbraw/zinc/05/69/86/285056986.db2.gz UBJKLEQCKPJXHA-INIZCTEOSA-N 1 3 338.496 0.193 50 0 ECAAHO CCCN1CC2(C[C@H]1C(=O)NCCc1ncnn1C)CC[NH+](C)CC2 ZINC000072447702 216237742 /nfs/dbraw/zinc/23/77/42/216237742.db2.gz XRLDVJISOAGZHS-HNNXBMFYSA-N 1 3 348.495 0.670 50 0 ECAAHO Nc1nc2c(c(N3CCC(N4CCSCC4)CC3)n1)CC[NH2+]CC2 ZINC000072469512 216248610 /nfs/dbraw/zinc/24/86/10/216248610.db2.gz JHBGOOBQSHSTRN-UHFFFAOYSA-N 1 3 348.520 0.765 50 0 ECAAHO NC(=O)CCNCc1ccccc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000012386540 211365103 /nfs/dbraw/zinc/36/51/03/211365103.db2.gz AYMMLWFYHLPHRG-MRXNPFEDSA-N 1 3 335.448 0.877 50 0 ECAAHO CCN1CCC[C@H](NC(=O)c2nn(CCOC)c3c2C[NH2+]CC3)C1 ZINC000257191201 436858991 /nfs/dbraw/zinc/85/89/91/436858991.db2.gz PMTJDQLJHULVNG-ZDUSSCGKSA-N 1 3 335.452 0.389 50 0 ECAAHO CC[N@@H+]1CCC[C@H](NC(=O)c2nn(CCOC)c3c2CNCC3)C1 ZINC000257191201 436858993 /nfs/dbraw/zinc/85/89/93/436858993.db2.gz PMTJDQLJHULVNG-ZDUSSCGKSA-N 1 3 335.452 0.389 50 0 ECAAHO CC[N@H+]1CCC[C@H](NC(=O)c2nn(CCOC)c3c2CNCC3)C1 ZINC000257191201 436858996 /nfs/dbraw/zinc/85/89/96/436858996.db2.gz PMTJDQLJHULVNG-ZDUSSCGKSA-N 1 3 335.452 0.389 50 0 ECAAHO O=C(NCCN1CCCCCC1)C(=O)NCC[NH+]1CCCCCC1 ZINC000004833764 303772561 /nfs/dbraw/zinc/77/25/61/303772561.db2.gz NHLBVQWUFAIFDV-UHFFFAOYSA-N 1 3 338.496 0.971 50 0 ECAAHO O=C([C@@H]1CCCN1C1CC[NH2+]CC1)N1CCN(c2ccncc2)CC1 ZINC000215387216 436696334 /nfs/dbraw/zinc/69/63/34/436696334.db2.gz NRQYTTXMTCWGTJ-SFHVURJKSA-N 1 3 343.475 0.947 50 0 ECAAHO CN1CCOC[C@@H](CNC(=O)c2cc(Cl)ccc2OCC[NH3+])C1 ZINC000426398983 438057443 /nfs/dbraw/zinc/05/74/43/438057443.db2.gz FRLDYXYAHMYCRC-LBPRGKRZSA-N 1 3 341.839 0.986 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@@H](O)C[N@@H+]2CCc3ccccc3C2)C[C@@H]1C ZINC000229554190 242178648 /nfs/dbraw/zinc/17/86/48/242178648.db2.gz CKOXUYOBWGODAG-ZWOKBUDYSA-N 1 3 347.503 0.793 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@@H](O)C[N@H+]2CCc3ccccc3C2)C[C@@H]1C ZINC000229554190 242178654 /nfs/dbraw/zinc/17/86/54/242178654.db2.gz CKOXUYOBWGODAG-ZWOKBUDYSA-N 1 3 347.503 0.793 50 0 ECAAHO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCCN(CCCc2ccccc2)CC1 ZINC000077393181 436236251 /nfs/dbraw/zinc/23/62/51/436236251.db2.gz TUSHFGSCDKINJY-MSOLQXFVSA-N 1 3 331.460 0.876 50 0 ECAAHO Cc1cccc(-c2noc(CN(C)C(=O)C34CNCC3C[NH2+]C4)n2)c1 ZINC000065397953 436658558 /nfs/dbraw/zinc/65/85/58/436658558.db2.gz HLUXRFTXTJWXPW-UHFFFAOYSA-N 1 3 341.415 0.812 50 0 ECAAHO CN(Cc1n[nH]c2c1CCCCC2)C(=O)[C@@]12C[NH2+]C[C@@H]1CN(C)C2 ZINC000096137395 436515164 /nfs/dbraw/zinc/51/51/64/436515164.db2.gz WEDBIKKIKNLLHY-FZKQIMNGSA-N 1 3 331.464 0.788 50 0 ECAAHO C[C@@H](C(=O)N1CCC(N2CCN(CCO)CC2)CC1)[NH+]1CCCC1 ZINC000584898199 439625852 /nfs/dbraw/zinc/62/58/52/439625852.db2.gz WZHUYVDTXQBMTB-INIZCTEOSA-N 1 3 338.496 0.072 50 0 ECAAHO [NH3+]CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cccs3)CN2C1=O ZINC000014538476 436072241 /nfs/dbraw/zinc/07/22/41/436072241.db2.gz HYZNQSYMRHZNPP-UBHSHLNASA-N 1 3 336.461 0.435 50 0 ECAAHO CCCN1C[C@H]([NH2+]C2CCN(c3cc(C)nc(N)n3)CC2)CC1=O ZINC000095381448 203724055 /nfs/dbraw/zinc/72/40/55/203724055.db2.gz KWYSDUATXWIXEK-CQSZACIVSA-N 1 3 332.452 0.937 50 0 ECAAHO O=C(C[NH2+]CC1CCN(CCO)CC1)NCc1cc(F)cc(F)c1 ZINC000075602806 436165903 /nfs/dbraw/zinc/16/59/03/436165903.db2.gz QPQYMBLJHQQKPR-UHFFFAOYSA-N 1 3 341.402 0.875 50 0 ECAAHO O=C(CNCC1CC[NH+](CCO)CC1)NCc1cc(F)cc(F)c1 ZINC000075602806 436165911 /nfs/dbraw/zinc/16/59/11/436165911.db2.gz QPQYMBLJHQQKPR-UHFFFAOYSA-N 1 3 341.402 0.875 50 0 ECAAHO O=C(NCCc1csc(-c2cnccn2)n1)C12CNCC1C[NH2+]C2 ZINC000065498317 436664730 /nfs/dbraw/zinc/66/47/30/436664730.db2.gz CUWOOWRLSJCZLS-UHFFFAOYSA-N 1 3 344.444 0.068 50 0 ECAAHO [NH3+]Cc1ccc(C(=O)N2CCN(c3ccncc3)C[C@@H](O)C2)cc1 ZINC000097522769 545733201 /nfs/dbraw/zinc/73/32/01/545733201.db2.gz KVRMXCFRGFEAQL-QGZVFWFLSA-N 1 3 326.400 0.864 50 0 ECAAHO CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)c1ccn(C)c(=O)c1 ZINC000069534339 203015474 /nfs/dbraw/zinc/01/54/74/203015474.db2.gz SDJXGZWGQQGHCK-INIZCTEOSA-N 1 3 334.464 0.873 50 0 ECAAHO CC[N@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)c1ccn(C)c(=O)c1 ZINC000069534339 203015478 /nfs/dbraw/zinc/01/54/78/203015478.db2.gz SDJXGZWGQQGHCK-INIZCTEOSA-N 1 3 334.464 0.873 50 0 ECAAHO C[C@H](C(=O)NCC(F)(F)F)N(C)CC1CC[NH+](CCO)CC1 ZINC000069950545 203064628 /nfs/dbraw/zinc/06/46/28/203064628.db2.gz XJEYLWIVDHORNW-LLVKDONJSA-N 1 3 325.375 0.690 50 0 ECAAHO CC[NH+]1CCC(NC(=O)CNC[C@H]2CCCN2c2cccnn2)CC1 ZINC000084789051 545713935 /nfs/dbraw/zinc/71/39/35/545713935.db2.gz WTFDIWRNGKNGQL-MRXNPFEDSA-N 1 3 346.479 0.636 50 0 ECAAHO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCNCC2 ZINC000299777661 258087631 /nfs/dbraw/zinc/08/76/31/258087631.db2.gz OXDINATZNXMBKB-UHFFFAOYSA-N 1 3 349.431 0.645 50 0 ECAAHO O=C(NCC[NH2+]C[C@]1(O)CCCN2CCCC[C@@H]21)c1ccncc1 ZINC000065372216 436656373 /nfs/dbraw/zinc/65/63/73/436656373.db2.gz LDTIFPZZLDQBRJ-SJLPKXTDSA-N 1 3 332.448 0.780 50 0 ECAAHO Nc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CCN(c3ccncc3)CC2)n1 ZINC000244858399 545935600 /nfs/dbraw/zinc/93/56/00/545935600.db2.gz VKLDBEVMFZXSMQ-BETUJISGSA-N 1 3 325.420 0.985 50 0 ECAAHO C[NH+]1CCC(n2nc(C3CCOCC3)nc2C[C@@H]2CNCCO2)CC1 ZINC000097694778 219048420 /nfs/dbraw/zinc/04/84/20/219048420.db2.gz BAGXVCYAPGRIHK-MRXNPFEDSA-N 1 3 349.479 0.970 50 0 ECAAHO CCCN1CC2(C[C@H]1C(=O)NCCCn1cncn1)CC[NH+](C)CC2 ZINC000072407910 203216307 /nfs/dbraw/zinc/21/63/07/203216307.db2.gz WCIAOGWBDOKFRI-INIZCTEOSA-N 1 3 348.495 0.981 50 0 ECAAHO O=C(NCc1cc2n(n1)CCCN(C[C@H]1[C@@H]3C[NH2+]C[C@H]13)C2)C1CCC1 ZINC000102806826 204050775 /nfs/dbraw/zinc/05/07/75/204050775.db2.gz JXDUBCNFDACAJN-PIIMJCKOSA-N 1 3 343.475 0.971 50 0 ECAAHO NC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC3CC[NH2+]CC3)C2)CCC1 ZINC000072433112 295201894 /nfs/dbraw/zinc/20/18/94/295201894.db2.gz JVFMMLPKKSCFGA-JKSUJKDBSA-N 1 3 348.491 0.707 50 0 ECAAHO [NH3+]CCCC[C@@H]1NC(=O)[C@H]2CN(CC3CCCCC3)CCN2C1=O ZINC000014747295 436077481 /nfs/dbraw/zinc/07/74/81/436077481.db2.gz PTJNRLDPCYMLJZ-JKSUJKDBSA-N 1 3 336.480 0.707 50 0 ECAAHO CCCN1C[C@@H]([NH2+]C2CCN(c3cc(C)nc(N)n3)CC2)CC1=O ZINC000095381449 436492521 /nfs/dbraw/zinc/49/25/21/436492521.db2.gz KWYSDUATXWIXEK-AWEZNQCLSA-N 1 3 332.452 0.937 50 0 ECAAHO CN1CCC(O)(CNC(=O)c2cc(F)ccc2OCC[NH3+])CC1 ZINC000426677714 438069752 /nfs/dbraw/zinc/06/97/52/438069752.db2.gz ACLOCXLVUSCDOR-UHFFFAOYSA-N 1 3 325.384 0.350 50 0 ECAAHO CN(C)[C@H]1CN(C(=O)c2ccc(OCCC[NH3+])c(Cl)c2)C[C@@H]1O ZINC000299801744 258104987 /nfs/dbraw/zinc/10/49/87/258104987.db2.gz YSSFWVKWRFHGFI-KBPBESRZSA-N 1 3 341.839 0.815 50 0 ECAAHO CC(C)C[N@H+](C)CCN1CC2(CCN(C[C@@H](O)CO)CC2)OC1=O ZINC000072406787 277374278 /nfs/dbraw/zinc/37/42/78/277374278.db2.gz LFEJZBAWSLJLDI-OAHLLOKOSA-N 1 3 343.468 0.214 50 0 ECAAHO CC(C)C[N@@H+](C)CCN1CC2(CCN(C[C@@H](O)CO)CC2)OC1=O ZINC000072406787 277374282 /nfs/dbraw/zinc/37/42/82/277374282.db2.gz LFEJZBAWSLJLDI-OAHLLOKOSA-N 1 3 343.468 0.214 50 0 ECAAHO COc1ccc(C(=O)NC[C@H]2COCCN(C)C2)cc1OCC[NH3+] ZINC000426615214 438067679 /nfs/dbraw/zinc/06/76/79/438067679.db2.gz VHVONMWZWUKNTE-CYBMUJFWSA-N 1 3 337.420 0.341 50 0 ECAAHO CC(C)[C@H](N)C(=O)NCc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000262713390 535056060 /nfs/dbraw/zinc/05/60/60/535056060.db2.gz SHAMZDCPSPTIPA-IRXDYDNUSA-N 1 3 346.475 0.983 50 0 ECAAHO CC(C)[C@H](N)C(=O)NCc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000262713390 535056063 /nfs/dbraw/zinc/05/60/63/535056063.db2.gz SHAMZDCPSPTIPA-IRXDYDNUSA-N 1 3 346.475 0.983 50 0 ECAAHO CCCN1CC2(C[C@@H]1C(=O)NCCCn1cncn1)CC[NH+](C)CC2 ZINC000072407909 216199135 /nfs/dbraw/zinc/19/91/35/216199135.db2.gz WCIAOGWBDOKFRI-MRXNPFEDSA-N 1 3 348.495 0.981 50 0 ECAAHO O[C@H]1CCCN(CCNc2nc(C3CC3)nc3c2CC[NH2+]CC3)C1 ZINC000072476020 216253773 /nfs/dbraw/zinc/25/37/73/216253773.db2.gz DSLGLVAQAZXBIY-AWEZNQCLSA-N 1 3 331.464 0.911 50 0 ECAAHO Cc1nccn1CCNC(=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065491704 436665029 /nfs/dbraw/zinc/66/50/29/436665029.db2.gz JHEWMEBHFXGTMM-CRAIPNDOSA-N 1 3 331.464 0.772 50 0 ECAAHO Cc1nccn1CCNC(=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065491704 436665031 /nfs/dbraw/zinc/66/50/31/436665031.db2.gz JHEWMEBHFXGTMM-CRAIPNDOSA-N 1 3 331.464 0.772 50 0 ECAAHO CC[N@H+](C)C[C@H]1CCN(c2nc(NCCO)nc(NC(C)C)n2)C1 ZINC000252489383 436834818 /nfs/dbraw/zinc/83/48/18/436834818.db2.gz JPUJZJXTOJZIAU-CYBMUJFWSA-N 1 3 337.472 0.874 50 0 ECAAHO CC[N@@H+](C)C[C@H]1CCN(c2nc(NCCO)nc(NC(C)C)n2)C1 ZINC000252489383 436834822 /nfs/dbraw/zinc/83/48/22/436834822.db2.gz JPUJZJXTOJZIAU-CYBMUJFWSA-N 1 3 337.472 0.874 50 0 ECAAHO CN(C)Cc1ccc(S(=O)(=O)NCCCN2CC[NH2+]CC2)cc1 ZINC000253416096 436844584 /nfs/dbraw/zinc/84/45/84/436844584.db2.gz YNRSBJQCKKRZGT-UHFFFAOYSA-N 1 3 340.493 0.322 50 0 ECAAHO CC(C)C[C@H](NC(=O)C1CC[NH2+]CC1)c1nnc2n1CCNCC2 ZINC000067654306 215175095 /nfs/dbraw/zinc/17/50/95/215175095.db2.gz VTPVNQLQMYWJSD-AWEZNQCLSA-N 1 3 334.468 0.627 50 0 ECAAHO O=C(NCc1[nH]nc2c1CCC2)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000067935186 215253947 /nfs/dbraw/zinc/25/39/47/215253947.db2.gz HJTLTERPUPOFAF-BFUOFWGJSA-N 1 3 343.475 0.979 50 0 ECAAHO O=C(NCc1[nH]nc2c1CCC2)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000067935186 215253949 /nfs/dbraw/zinc/25/39/49/215253949.db2.gz HJTLTERPUPOFAF-BFUOFWGJSA-N 1 3 343.475 0.979 50 0 ECAAHO Cc1cc(N2CCN(Cc3cc4n(n3)CCC[NH2+]C4)CC2)nc(N)n1 ZINC000072148450 216035630 /nfs/dbraw/zinc/03/56/30/216035630.db2.gz QCXAGSZYQHMQMR-UHFFFAOYSA-N 1 3 342.451 0.379 50 0 ECAAHO Cn1cnnc1C1CCN(C(=O)[C@@H]2CC3(CN2C)CC[NH2+]CC3)CC1 ZINC000072475663 216253127 /nfs/dbraw/zinc/25/31/27/216253127.db2.gz BHNALHNTKFAEHM-HNNXBMFYSA-N 1 3 346.479 0.595 50 0 ECAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CNCC2 ZINC000257182700 244079921 /nfs/dbraw/zinc/07/99/21/244079921.db2.gz GTXUJBAMBIMZOA-ZDUSSCGKSA-N 1 3 335.452 0.389 50 0 ECAAHO CC[N@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CNCC2 ZINC000257182700 244079925 /nfs/dbraw/zinc/07/99/25/244079925.db2.gz GTXUJBAMBIMZOA-ZDUSSCGKSA-N 1 3 335.452 0.389 50 0 ECAAHO Cc1nnc2n1CCN(C(=O)[C@@H]1CC3(CN1C)CC[NH2+]CC3)CC2 ZINC000072417858 436045429 /nfs/dbraw/zinc/04/54/29/436045429.db2.gz MITOVCZZTQRKKH-AWEZNQCLSA-N 1 3 332.452 0.045 50 0 ECAAHO Cc1nccn1-c1ccc(CNC(=O)C23CNCC2C[NH2+]C3)cc1 ZINC000096179876 436519601 /nfs/dbraw/zinc/51/96/01/436519601.db2.gz HOKVMRLQXQXLJF-UHFFFAOYSA-N 1 3 325.416 0.606 50 0 ECAAHO Cc1cc(=O)[n-]c(CNC(=O)[C@@]23C[NH2+]C[C@@H]2C[N@@H+](C2CCCC2)C3)n1 ZINC000065406348 436660022 /nfs/dbraw/zinc/66/00/22/436660022.db2.gz OGTRXILTQMUMSY-FZKQIMNGSA-N 1 3 345.447 0.159 50 0 ECAAHO Cc1cc(=O)[n-]c(CNC(=O)[C@@]23C[NH2+]C[C@@H]2C[N@H+](C2CCCC2)C3)n1 ZINC000065406348 436660026 /nfs/dbraw/zinc/66/00/26/436660026.db2.gz OGTRXILTQMUMSY-FZKQIMNGSA-N 1 3 345.447 0.159 50 0 ECAAHO CN(C)CCN1C[C@@H](c2nc(CC3CC[NH+](C)CC3)no2)CC1=O ZINC000096165985 282102023 /nfs/dbraw/zinc/10/20/23/282102023.db2.gz JMRCMFZZJHTCPK-AWEZNQCLSA-N 1 3 335.452 0.831 50 0 ECAAHO COCCNc1nc2c(c(N3CCN4CCC3CC4)n1)CC[NH2+]CC2 ZINC000072431065 216224240 /nfs/dbraw/zinc/22/42/40/216224240.db2.gz UYJIOARFCZPCAY-UHFFFAOYSA-N 1 3 346.479 0.508 50 0 ECAAHO C[C@H](C(=O)N1CCC[C@@H](C(=O)NCC[NH3+])C1)[C@H](N)c1ccccc1 ZINC000262555016 165362076 /nfs/dbraw/zinc/36/20/76/165362076.db2.gz WNVMRURBLMEIRT-IMJJTQAJSA-N 1 3 332.448 0.636 50 0 ECAAHO Cc1cc(N2C[C@H](CO)[C@H](C[N@H+]3CCCN(C)CC3)C2)nc(N)n1 ZINC000091289578 436449082 /nfs/dbraw/zinc/44/90/82/436449082.db2.gz RXZCIHXJKAIAQB-HUUCEWRRSA-N 1 3 334.468 0.049 50 0 ECAAHO Cc1cc(N2C[C@H](CO)[C@H](C[N@@H+]3CCCN(C)CC3)C2)nc(N)n1 ZINC000091289578 436449084 /nfs/dbraw/zinc/44/90/84/436449084.db2.gz RXZCIHXJKAIAQB-HUUCEWRRSA-N 1 3 334.468 0.049 50 0 ECAAHO CN1CC2(C[C@H]1C(=O)NCCCc1csc(N)n1)CC[NH2+]CC2 ZINC000072410473 216202190 /nfs/dbraw/zinc/20/21/90/216202190.db2.gz ACISODIMLKRAJK-ZDUSSCGKSA-N 1 3 337.493 0.848 50 0 ECAAHO CCc1nc(CCNC(=O)[C@@]23CNC[C@@H]2C[N@@H+](C2CCCC2)C3)no1 ZINC000065382952 436655586 /nfs/dbraw/zinc/65/55/86/436655586.db2.gz JSDYBQXEPXYIHK-FZKQIMNGSA-N 1 3 347.463 0.755 50 0 ECAAHO CCc1nc(CCNC(=O)[C@@]23CNC[C@@H]2C[N@H+](C2CCCC2)C3)no1 ZINC000065382952 436655591 /nfs/dbraw/zinc/65/55/91/436655591.db2.gz JSDYBQXEPXYIHK-FZKQIMNGSA-N 1 3 347.463 0.755 50 0 ECAAHO CC[C@@H]1CN(C[C@@H](O)C[NH+]2CCC(C)CC2)CCN1C[C@H](C)O ZINC000241693926 436758841 /nfs/dbraw/zinc/75/88/41/436758841.db2.gz QIWGSAFCLKQBPN-KSZLIROESA-N 1 3 327.513 0.856 50 0 ECAAHO O[C@@H]1CCCN(CCNc2nc(C3CC3)nc3c2CC[NH2+]CC3)C1 ZINC000072476021 216254411 /nfs/dbraw/zinc/25/44/11/216254411.db2.gz DSLGLVAQAZXBIY-CQSZACIVSA-N 1 3 331.464 0.911 50 0 ECAAHO O=C(N1CCC(Cc2noc(C3CC3)n2)CC1)C12CNCC1C[NH2+]C2 ZINC000096180640 436519698 /nfs/dbraw/zinc/51/96/98/436519698.db2.gz QLTDGKFJPCMQGL-UHFFFAOYSA-N 1 3 345.447 0.537 50 0 ECAAHO CN1CCOC[C@@H](CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000584896494 439626231 /nfs/dbraw/zinc/62/62/31/439626231.db2.gz BDPKNGRCZBQQGX-HNNXBMFYSA-N 1 3 333.436 0.491 50 0 ECAAHO CN1CC2(C[C@@H]1C(=O)NCCNC(=O)c1cccnc1)CC[NH2+]CC2 ZINC000072430909 216223335 /nfs/dbraw/zinc/22/33/35/216223335.db2.gz NFGPQWCTXIEHOR-OAHLLOKOSA-N 1 3 345.447 0.002 50 0 ECAAHO CC[N@@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)c1ccn(C)c(=O)c1 ZINC000069534336 436780052 /nfs/dbraw/zinc/78/00/52/436780052.db2.gz SDJXGZWGQQGHCK-MRXNPFEDSA-N 1 3 334.464 0.873 50 0 ECAAHO CC[N@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)c1ccn(C)c(=O)c1 ZINC000069534336 436780057 /nfs/dbraw/zinc/78/00/57/436780057.db2.gz SDJXGZWGQQGHCK-MRXNPFEDSA-N 1 3 334.464 0.873 50 0 ECAAHO CC[NH+]1CCC(NC(=O)CNC[C@@H]2CCCN2c2cccnn2)CC1 ZINC000084789050 545712957 /nfs/dbraw/zinc/71/29/57/545712957.db2.gz WTFDIWRNGKNGQL-INIZCTEOSA-N 1 3 346.479 0.636 50 0 ECAAHO CCOCc1nc2c(c(N3CCN4CCC[C@H]4C3)n1)CC[NH2+]CC2 ZINC000243956985 545934385 /nfs/dbraw/zinc/93/43/85/545934385.db2.gz CFFOFVKPDHZWPW-AWEZNQCLSA-N 1 3 331.464 0.986 50 0 ECAAHO CNCC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCCC3)C2)CC1 ZINC000082114935 277020283 /nfs/dbraw/zinc/02/02/83/277020283.db2.gz UHMIKZPJVMEJIM-HNNXBMFYSA-N 1 3 336.480 0.531 50 0 ECAAHO CNCC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCCC3)C2)CC1 ZINC000082114935 277020284 /nfs/dbraw/zinc/02/02/84/277020284.db2.gz UHMIKZPJVMEJIM-HNNXBMFYSA-N 1 3 336.480 0.531 50 0 ECAAHO NC(=O)C1CCN(C(=O)[C@@]23CNC[C@@H]2C[N@@H+](C2CCCC2)C3)CC1 ZINC000065387903 295035763 /nfs/dbraw/zinc/03/57/63/295035763.db2.gz NXHBIYSHLNUPBO-RDTXWAMCSA-N 1 3 334.464 0.174 50 0 ECAAHO NC(=O)C1CCN(C(=O)[C@@]23CNC[C@@H]2C[N@H+](C2CCCC2)C3)CC1 ZINC000065387903 295035766 /nfs/dbraw/zinc/03/57/66/295035766.db2.gz NXHBIYSHLNUPBO-RDTXWAMCSA-N 1 3 334.464 0.174 50 0 ECAAHO COCCN(C)CCN1CC2(CC[NH+]([C@H]3CCOC3)CC2)OC1=O ZINC000072409158 436045228 /nfs/dbraw/zinc/04/52/28/436045228.db2.gz DASUFQRHAXDTCK-HNNXBMFYSA-N 1 3 341.452 0.640 50 0 ECAAHO CC(C)N1CCCN(C(=O)[C@@]23C[NH2+]C[C@@H]2CN(C(=O)C2CC2)C3)CC1 ZINC000065395853 436657092 /nfs/dbraw/zinc/65/70/92/436657092.db2.gz HRMMXYGKJVBHGO-VQIMIIECSA-N 1 3 348.491 0.387 50 0 ECAAHO COc1ccc(C(=O)NC[C@@H]2COCCN(C)C2)cc1OCC[NH3+] ZINC000426615215 438069290 /nfs/dbraw/zinc/06/92/90/438069290.db2.gz VHVONMWZWUKNTE-ZDUSSCGKSA-N 1 3 337.420 0.341 50 0 ECAAHO Cc1ccc(CNC(=O)C[NH2+]CC2CCN(CCO)CC2)s1 ZINC000071870953 436022394 /nfs/dbraw/zinc/02/23/94/436022394.db2.gz MYEXISXTZMCOFQ-UHFFFAOYSA-N 1 3 325.478 0.967 50 0 ECAAHO Cc1ccc(CNC(=O)CNCC2CC[NH+](CCO)CC2)s1 ZINC000071870953 436022398 /nfs/dbraw/zinc/02/23/98/436022398.db2.gz MYEXISXTZMCOFQ-UHFFFAOYSA-N 1 3 325.478 0.967 50 0 ECAAHO COCCN(C)CCN1CC2(CC[NH+]([C@@H]3CCOC3)CC2)OC1=O ZINC000072409157 436044531 /nfs/dbraw/zinc/04/45/31/436044531.db2.gz DASUFQRHAXDTCK-OAHLLOKOSA-N 1 3 341.452 0.640 50 0 ECAAHO CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+]([C@@H](C)COC)CC2 ZINC000014744837 436077289 /nfs/dbraw/zinc/07/72/89/436077289.db2.gz SJIZADCXRMQRMS-AWEZNQCLSA-N 1 3 340.468 0.702 50 0 ECAAHO CCCn1cnnc1CNC(=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065467452 436662591 /nfs/dbraw/zinc/66/25/91/436662591.db2.gz NPPRQYKOLMBDRC-RDTXWAMCSA-N 1 3 346.479 0.768 50 0 ECAAHO CCCn1cnnc1CNC(=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065467452 436662596 /nfs/dbraw/zinc/66/25/96/436662596.db2.gz NPPRQYKOLMBDRC-RDTXWAMCSA-N 1 3 346.479 0.768 50 0 ECAAHO C[C@@H](NCC1CC[NH+](C[C@H](C)O)CC1)C(=O)NCC(F)(F)F ZINC000069510324 436777250 /nfs/dbraw/zinc/77/72/50/436777250.db2.gz LKLIVEOJSYFYCB-WDEREUQCSA-N 1 3 325.375 0.736 50 0 ECAAHO CCN1CCC(N(CCc2ccccn2)C(=O)[C@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000097568819 545733019 /nfs/dbraw/zinc/73/30/19/545733019.db2.gz WYCDDYLCQHYQQK-QZTJIDSGSA-N 1 3 346.475 0.660 50 0 ECAAHO Cc1cc(N2CCN(C(=O)[C@@H](N)Cc3c[nH]cn3)CC2)cc(C)[nH+]1 ZINC000082139265 612323215 /nfs/dbraw/zinc/32/32/15/612323215.db2.gz PWVJWIOKWPGRNH-INIZCTEOSA-N 1 3 328.420 0.640 50 0 ECAAHO CCN1CCC([N@@H+]2CCN[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000072144956 216029960 /nfs/dbraw/zinc/02/99/60/216029960.db2.gz WWVMVTKOVYQAHT-KRWDZBQOSA-N 1 3 331.464 0.456 50 0 ECAAHO CCN1CCC([N@H+]2CCN[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000072144956 216029966 /nfs/dbraw/zinc/02/99/66/216029966.db2.gz WWVMVTKOVYQAHT-KRWDZBQOSA-N 1 3 331.464 0.456 50 0 ECAAHO C[C@H](C(=O)N1CCC(N2CCN(CCO)CC2)CC1)[NH+]1CCCC1 ZINC000584898200 439626199 /nfs/dbraw/zinc/62/61/99/439626199.db2.gz WZHUYVDTXQBMTB-MRXNPFEDSA-N 1 3 338.496 0.072 50 0 ECAAHO CC(C)[C@H](N)C(=O)NCc1cccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000262713392 535055905 /nfs/dbraw/zinc/05/59/05/535055905.db2.gz SHAMZDCPSPTIPA-SJORKVTESA-N 1 3 346.475 0.983 50 0 ECAAHO CC(C)[C@H](N)C(=O)NCc1cccc(C[N@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000262713392 535055912 /nfs/dbraw/zinc/05/59/12/535055912.db2.gz SHAMZDCPSPTIPA-SJORKVTESA-N 1 3 346.475 0.983 50 0 ECAAHO CN1CC2(C[C@H]1C(=O)NCC1(Cn3cccn3)CC1)CC[NH2+]CC2 ZINC000072431342 216223534 /nfs/dbraw/zinc/22/35/34/216223534.db2.gz DFZNHELKHFSXTE-HNNXBMFYSA-N 1 3 331.464 0.853 50 0 ECAAHO COc1cccc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)c1OCCC[NH3+] ZINC000299779841 258088907 /nfs/dbraw/zinc/08/89/07/258088907.db2.gz RUDBANSUEKOQDX-KBPBESRZSA-N 1 3 337.420 0.170 50 0 ECAAHO Cc1ccc(OCC[NH3+])c(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)c1 ZINC000299782742 258091175 /nfs/dbraw/zinc/09/11/75/258091175.db2.gz GGCIDRXRBFNPNP-HOTGVXAUSA-N 1 3 333.432 0.614 50 0 ECAAHO COCC(=O)NCc1cc2n(n1)CCCN(C[C@H]1CC[C@@H]([NH3+])CC1)C2 ZINC000244574861 545934446 /nfs/dbraw/zinc/93/44/46/545934446.db2.gz CSKIWDVKZNGLEE-GASCZTMLSA-N 1 3 349.479 0.869 50 0 ECAAHO C[N@@H+]1CCC[C@@H](CN2CCN(Cc3cc4n(n3)CCCNC4)CC2)C1 ZINC000072146762 216033769 /nfs/dbraw/zinc/03/37/69/216033769.db2.gz NKCCEMDDSSWCNZ-QGZVFWFLSA-N 1 3 346.523 0.836 50 0 ECAAHO C[N@H+]1CCC[C@@H](CN2CCN(Cc3cc4n(n3)CCCNC4)CC2)C1 ZINC000072146762 216033771 /nfs/dbraw/zinc/03/37/71/216033771.db2.gz NKCCEMDDSSWCNZ-QGZVFWFLSA-N 1 3 346.523 0.836 50 0 ECAAHO C[C@H](Cn1ccnc1-c1cc2n(n1)CCC[NH2+]C2)N1CCN(C)CC1 ZINC000072474522 216251135 /nfs/dbraw/zinc/25/11/35/216251135.db2.gz GUWBVUONPCHSQH-OAHLLOKOSA-N 1 3 343.479 0.876 50 0 ECAAHO O=C([C@@H]1C[C@H]1C(=O)N1CC[N@@H+]2CCC[C@@H]2C1)N1CCN2CCC[C@@H]2C1 ZINC000195000575 436675097 /nfs/dbraw/zinc/67/50/97/436675097.db2.gz NTIJIYURTBCPIK-QBPKDAKJSA-N 1 3 346.475 0.236 50 0 ECAAHO O=C([C@@H]1C[C@H]1C(=O)N1CC[N@H+]2CCC[C@@H]2C1)N1CCN2CCC[C@@H]2C1 ZINC000195000575 436675102 /nfs/dbraw/zinc/67/51/02/436675102.db2.gz NTIJIYURTBCPIK-QBPKDAKJSA-N 1 3 346.475 0.236 50 0 ECAAHO CN1CCN([C@@H]2CCN(C(=O)C[NH+]3CCCCCC3)C[C@H]2O)CC1 ZINC000019739851 740125351 /nfs/dbraw/zinc/12/53/51/740125351.db2.gz PMFGPTXKYJRLTO-IAGOWNOFSA-N 1 3 338.496 0.072 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@H](O)C[N@@H+]2CCc3ccccc3C2)C[C@H]1C ZINC000106869156 436603311 /nfs/dbraw/zinc/60/33/11/436603311.db2.gz CKOXUYOBWGODAG-FUHIMQAGSA-N 1 3 347.503 0.793 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@H](O)C[N@H+]2CCc3ccccc3C2)C[C@H]1C ZINC000106869156 436603312 /nfs/dbraw/zinc/60/33/12/436603312.db2.gz CKOXUYOBWGODAG-FUHIMQAGSA-N 1 3 347.503 0.793 50 0 ECAAHO CC[N@H+](C)C[C@@H]1CCN(c2nc(NCCO)nc(NC(C)C)n2)C1 ZINC000252489384 436833289 /nfs/dbraw/zinc/83/32/89/436833289.db2.gz JPUJZJXTOJZIAU-ZDUSSCGKSA-N 1 3 337.472 0.874 50 0 ECAAHO CC[N@@H+](C)C[C@@H]1CCN(c2nc(NCCO)nc(NC(C)C)n2)C1 ZINC000252489384 436833292 /nfs/dbraw/zinc/83/32/92/436833292.db2.gz JPUJZJXTOJZIAU-ZDUSSCGKSA-N 1 3 337.472 0.874 50 0 ECAAHO COC(=O)c1c(OC[C@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCNCC2 ZINC000299774392 437112624 /nfs/dbraw/zinc/11/26/24/437112624.db2.gz HMIWIBRSJKJKBA-ZDUSSCGKSA-N 1 3 349.431 0.501 50 0 ECAAHO COC(=O)c1c(OC[C@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CCNCC2 ZINC000299774392 437112626 /nfs/dbraw/zinc/11/26/26/437112626.db2.gz HMIWIBRSJKJKBA-ZDUSSCGKSA-N 1 3 349.431 0.501 50 0 ECAAHO C[NH+](C)CCn1ccnc1C1CCN(C(=O)C[C@@H]2CNCCO2)CC1 ZINC000091460045 218009950 /nfs/dbraw/zinc/00/99/50/218009950.db2.gz JTAKSPNQLBFFMJ-MRXNPFEDSA-N 1 3 349.479 0.529 50 0 ECAAHO CN1CCOC[C@H](CNC(=O)c2cc(Cl)ccc2OCC[NH3+])C1 ZINC000426398982 438057972 /nfs/dbraw/zinc/05/79/72/438057972.db2.gz FRLDYXYAHMYCRC-GFCCVEGCSA-N 1 3 341.839 0.986 50 0 ECAAHO CCOCc1nc2c(c(N3CCN4CCC[C@@H]4C3)n1)CC[NH2+]CC2 ZINC000072463152 216245751 /nfs/dbraw/zinc/24/57/51/216245751.db2.gz CFFOFVKPDHZWPW-CQSZACIVSA-N 1 3 331.464 0.986 50 0 ECAAHO O=C1NCCN1CCN[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O ZINC000072411808 296375317 /nfs/dbraw/zinc/37/53/17/296375317.db2.gz TYYRJYHEPIRRAV-CVEARBPZSA-N 1 3 330.432 0.338 50 0 ECAAHO CN(C)CCNC(=O)C(=O)Nc1ccc2ccn(CC[NH+](C)C)c2c1 ZINC000071922294 436030817 /nfs/dbraw/zinc/03/08/17/436030817.db2.gz DTVXJDANHGRSPM-UHFFFAOYSA-N 1 3 345.447 0.819 50 0 ECAAHO CN1CC2(C[C@H]1C(=O)NCCNC(=O)c1cccnc1)CC[NH2+]CC2 ZINC000072430910 216223660 /nfs/dbraw/zinc/22/36/60/216223660.db2.gz NFGPQWCTXIEHOR-HNNXBMFYSA-N 1 3 345.447 0.002 50 0 ECAAHO NC(=O)C1CC[NH+](CCCCNCc2cnc3ccnn3c2)CC1 ZINC000058298912 436623025 /nfs/dbraw/zinc/62/30/25/436623025.db2.gz ZCEQJGYUAWHELH-UHFFFAOYSA-N 1 3 330.436 0.796 50 0 ECAAHO CC[C@@H]1CN(C[C@H](O)C[NH+]2CCC(C)CC2)CCN1C[C@H](C)O ZINC000107351196 436611820 /nfs/dbraw/zinc/61/18/20/436611820.db2.gz QIWGSAFCLKQBPN-RCCFBDPRSA-N 1 3 327.513 0.856 50 0 ECAAHO CCn1cnnc1CCNC(=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065403368 436658278 /nfs/dbraw/zinc/65/82/78/436658278.db2.gz AKPBYVMKUUDZFY-RDTXWAMCSA-N 1 3 346.479 0.421 50 0 ECAAHO CCn1cnnc1CCNC(=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065403368 436658282 /nfs/dbraw/zinc/65/82/82/436658282.db2.gz AKPBYVMKUUDZFY-RDTXWAMCSA-N 1 3 346.479 0.421 50 0 ECAAHO Cc1cc2c(cc1CN1CC[C@@H](CNC(=O)C3C[NH2+]C3)C1)OCCO2 ZINC000067867416 436727156 /nfs/dbraw/zinc/72/71/56/436727156.db2.gz SKIBREGDOWXMAD-AWEZNQCLSA-N 1 3 345.443 0.924 50 0 ECAAHO C[NH+]1CCC(n2nc(C3CCOCC3)nc2C[C@H]2CNCCO2)CC1 ZINC000097694779 219048663 /nfs/dbraw/zinc/04/86/63/219048663.db2.gz BAGXVCYAPGRIHK-INIZCTEOSA-N 1 3 349.479 0.970 50 0 ECAAHO Cc1c(C[N@@H+]2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cnn1C ZINC000091390865 218000367 /nfs/dbraw/zinc/00/03/67/218000367.db2.gz PCGOPZPXYWYNNJ-MJGOQNOKSA-N 1 3 349.523 0.939 50 0 ECAAHO Cc1c(C[N@H+]2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cnn1C ZINC000091390865 218000369 /nfs/dbraw/zinc/00/03/69/218000369.db2.gz PCGOPZPXYWYNNJ-MJGOQNOKSA-N 1 3 349.523 0.939 50 0 ECAAHO CN(C)CCN1C[C@H](c2nc(CC3CC[NH+](C)CC3)no2)CC1=O ZINC000096165984 289159799 /nfs/dbraw/zinc/15/97/99/289159799.db2.gz JMRCMFZZJHTCPK-CQSZACIVSA-N 1 3 335.452 0.831 50 0 ECAAHO O=C(N1CCN(C/C=C/c2ccccc2)CC1)C12CNCC1C[NH2+]C2 ZINC000096162906 436516659 /nfs/dbraw/zinc/51/66/59/436516659.db2.gz HVFGLXBNDOOLJJ-QPJJXVBHSA-N 1 3 340.471 0.653 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@@H](O)C[N@@H+]2CCc3ccccc3C2)C[C@H]1C ZINC000106869154 436603137 /nfs/dbraw/zinc/60/31/37/436603137.db2.gz CKOXUYOBWGODAG-UWVAXJGDSA-N 1 3 347.503 0.793 50 0 ECAAHO C[C@H](O)CN1CCN(C[C@@H](O)C[N@H+]2CCc3ccccc3C2)C[C@H]1C ZINC000106869154 436603139 /nfs/dbraw/zinc/60/31/39/436603139.db2.gz CKOXUYOBWGODAG-UWVAXJGDSA-N 1 3 347.503 0.793 50 0 ECAAHO [NH3+]CCc1nc2ccccc2c(NCCCN(CCO)CCO)n1 ZINC000065453293 214914110 /nfs/dbraw/zinc/91/41/10/214914110.db2.gz PQIVHBLRGHGIDO-UHFFFAOYSA-N 1 3 333.436 0.220 50 0 ECAAHO CN(C)C[C@@H](Nc1nc(N)nc2c1CC[NH2+]CC2)c1ccccc1 ZINC000072431170 216224260 /nfs/dbraw/zinc/22/42/60/216224260.db2.gz DJHKNTAAIOTGLP-MRXNPFEDSA-N 1 3 326.448 0.884 50 0 ECAAHO Cn1c(CN2CCN(C3CCOCC3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000252571278 436838467 /nfs/dbraw/zinc/83/84/67/436838467.db2.gz XRDAFPNVEUTFRQ-HDJSIYSDSA-N 1 3 334.468 0.316 50 0 ECAAHO Cc1nnnn1-c1cccc(NC(=O)[C@@H](N)CCCC[NH+](C)C)c1 ZINC000952969928 612139468 /nfs/dbraw/zinc/13/94/68/612139468.db2.gz NJTDLKNJUIARFS-HNNXBMFYSA-N 1 3 331.424 0.968 50 0 ECAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CNCC2 ZINC000257182697 244079511 /nfs/dbraw/zinc/07/95/11/244079511.db2.gz GTXUJBAMBIMZOA-CYBMUJFWSA-N 1 3 335.452 0.389 50 0 ECAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CNCC2 ZINC000257182697 244079518 /nfs/dbraw/zinc/07/95/18/244079518.db2.gz GTXUJBAMBIMZOA-CYBMUJFWSA-N 1 3 335.452 0.389 50 0 ECAAHO CCOCCN1CCC2(CC1)CC[N@H+](CCC(N)=O)C[C@@H]2CO ZINC000102543293 436552378 /nfs/dbraw/zinc/55/23/78/436552378.db2.gz YKCDLEXIOYBHGE-OAHLLOKOSA-N 1 3 327.469 0.295 50 0 ECAAHO CCOCCN1CCC2(CC1)CC[N@@H+](CCC(N)=O)C[C@@H]2CO ZINC000102543293 436552382 /nfs/dbraw/zinc/55/23/82/436552382.db2.gz YKCDLEXIOYBHGE-OAHLLOKOSA-N 1 3 327.469 0.295 50 0 ECAAHO COCC[NH+]1CCC(CN(C)C(=O)CN2CCCN(C)CC2)CC1 ZINC000584903292 439626469 /nfs/dbraw/zinc/62/64/69/439626469.db2.gz XFSCCKMSFAWRJR-UHFFFAOYSA-N 1 3 340.512 0.441 50 0 ECAAHO O=C(NCc1cnn(Cc2ccccc2)c1)C12CNCC1C[NH2+]C2 ZINC000096166378 218639738 /nfs/dbraw/zinc/63/97/38/218639738.db2.gz WUNYHFJPVBPSLL-UHFFFAOYSA-N 1 3 325.416 0.357 50 0 ECAAHO CC(C)C[C@@H](NC(=O)C1CC[NH2+]CC1)c1nnc2n1CCNCC2 ZINC000067654307 215175258 /nfs/dbraw/zinc/17/52/58/215175258.db2.gz VTPVNQLQMYWJSD-CQSZACIVSA-N 1 3 334.468 0.627 50 0 ECAAHO CN1CCC(N(CCc2ccccc2)C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000072435667 216231283 /nfs/dbraw/zinc/23/12/83/216231283.db2.gz VXNRHVXZZSBTQS-MSOLQXFVSA-N 1 3 331.460 0.875 50 0 ECAAHO [NH3+]CCN1C(=O)CC[C@H]2CN(Cc3ccccc3OCCO)CC[C@H]21 ZINC000072474303 216251429 /nfs/dbraw/zinc/25/14/29/216251429.db2.gz HSBLDSANLDZWOB-DOTOQJQBSA-N 1 3 347.459 0.829 50 0 ECAAHO CCN1CCC[C@@H](NC(=O)c2nn(CCOC)c3c2C[NH2+]CC3)C1 ZINC000257191200 436859692 /nfs/dbraw/zinc/85/96/92/436859692.db2.gz PMTJDQLJHULVNG-CYBMUJFWSA-N 1 3 335.452 0.389 50 0 ECAAHO CC[N@@H+]1CCC[C@@H](NC(=O)c2nn(CCOC)c3c2CNCC3)C1 ZINC000257191200 436859694 /nfs/dbraw/zinc/85/96/94/436859694.db2.gz PMTJDQLJHULVNG-CYBMUJFWSA-N 1 3 335.452 0.389 50 0 ECAAHO CC[N@H+]1CCC[C@@H](NC(=O)c2nn(CCOC)c3c2CNCC3)C1 ZINC000257191200 436859698 /nfs/dbraw/zinc/85/96/98/436859698.db2.gz PMTJDQLJHULVNG-CYBMUJFWSA-N 1 3 335.452 0.389 50 0 ECAAHO