smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] ZINC000001529192 170252525 /nfs/dbraw/zinc/25/25/25/170252525.db2.gz AKGWUHIOEVNNPC-LURJTMIESA-N 2 1 202.258 -0.860 50 0 in-vitro BBAAMP C[NH+]1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000002513493 173064852 /nfs/dbraw/zinc/06/48/52/173064852.db2.gz GDHWXQQENDWPIY-UHFFFAOYSA-N 2 1 211.309 -0.240 50 0 BBAAMP CC(C)(C)OC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] ZINC000002526290 342722495 /nfs/dbraw/zinc/72/24/95/342722495.db2.gz HMSGZWJOSYQSCP-ZETCQYMHSA-N 2 1 230.312 -0.081 50 0 BBAAMP C[NH+]1CCOCCOCC[N@H+](C)CCOCC1 ZINC000003895808 173097633 /nfs/dbraw/zinc/09/76/33/173097633.db2.gz JKAINOIUNISDMC-UHFFFAOYSA-N 2 1 246.351 -0.087 50 0 BBAAMP C[NH+]1CCOCCOCC[N@@H+](C)CCOCC1 ZINC000003895808 173097630 /nfs/dbraw/zinc/09/76/30/173097630.db2.gz JKAINOIUNISDMC-UHFFFAOYSA-N 2 1 246.351 -0.087 50 0 BBAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[NH2+]C2)CC1 ZINC000004271848 173068812 /nfs/dbraw/zinc/06/88/12/173068812.db2.gz WGGLYSNFDJNCTB-SNVBAGLBSA-N 2 1 211.309 -0.240 50 0 BBAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[NH2+]C2)CC1 ZINC000004271851 173071420 /nfs/dbraw/zinc/07/14/20/173071420.db2.gz WGGLYSNFDJNCTB-JTQLQIEISA-N 2 1 211.309 -0.240 50 0 BBAAMP CCOC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+] ZINC000004533785 170273589 /nfs/dbraw/zinc/27/35/89/170273589.db2.gz AKGWUHIOEVNNPC-ZCFIWIBFSA-N 2 1 202.258 -0.860 50 0 BBAAMP CC[NH+]1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000011754376 344994749 /nfs/dbraw/zinc/99/47/49/344994749.db2.gz URHNANSGQMVXHP-JTQLQIEISA-N 2 1 211.309 -0.098 50 0 BBAAMP C[NH+]1CCC(NN2CC[NH+](C)CC2)CC1 ZINC000019169184 343140751 /nfs/dbraw/zinc/14/07/51/343140751.db2.gz XYOIIDRRMQCAIX-UHFFFAOYSA-N 2 1 212.341 -0.167 50 0 BBAAMP [NH3+]CCCN1CC[NH+](CCC[NH3+])CC1 ZINC000019230145 181381422 /nfs/dbraw/zinc/38/14/22/181381422.db2.gz XUSNPFGLKGCWGN-UHFFFAOYSA-N 3 1 200.330 -0.698 50 0 BBAAMP CC(C)CCOC[C@@H](O)C[NH2+]CC[NH3+] ZINC000019365101 385215404 /nfs/dbraw/zinc/21/54/04/385215404.db2.gz IURJOXCCBFCACL-JTQLQIEISA-N 2 1 204.314 -0.042 50 0 BBAAMP C[NH+](C)C[C@@]1(O)C2CN3CC1(C)C[N@@H+](C2)CC3 ZINC000019370079 384519763 /nfs/dbraw/zinc/51/97/63/384519763.db2.gz QNHOYBMPLBGOPW-WXRRBKDZSA-N 2 1 239.363 -0.454 50 0 BBAAMP CC[NH+]1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000019412619 342948258 /nfs/dbraw/zinc/94/82/58/342948258.db2.gz URHNANSGQMVXHP-SNVBAGLBSA-N 2 1 211.309 -0.098 50 0 BBAAMP O=C(CC[NH+]1CCOCC1)N1CC[NH2+]CC1 ZINC000019685410 342953630 /nfs/dbraw/zinc/95/36/30/342953630.db2.gz ARACVWKARQJNAD-UHFFFAOYSA-N 2 1 227.308 -0.860 50 0 BBAAMP [NH3+]C1CC[NH+](CCN2CCOCC2)CC1 ZINC000019840630 181343235 /nfs/dbraw/zinc/34/32/35/181343235.db2.gz PDULOMYBMMGZIL-UHFFFAOYSA-N 2 1 213.325 -0.258 50 0 BBAAMP C(CN1CC[NH2+]CC1)C[NH+]1CCOCC1 ZINC000020270251 342979699 /nfs/dbraw/zinc/97/96/99/342979699.db2.gz RDJPLMDQJPJCEF-UHFFFAOYSA-N 2 1 213.325 -0.386 50 0 BBAAMP Cc1nc(N2CC[NH+](CCO)CC2)cc(N)[nH+]1 ZINC000022009823 132332315 /nfs/dbraw/zinc/33/23/15/132332315.db2.gz WTWUJVVJDKVQBS-UHFFFAOYSA-N 2 1 237.307 -0.518 50 0 BBAAMP C[NH+](C)C[C@]1(O)C2CN3CC1(C)C[N@@H+](C2)CC3 ZINC000022027463 384722546 /nfs/dbraw/zinc/72/25/46/384722546.db2.gz QNHOYBMPLBGOPW-BPCQOVAHSA-N 2 1 239.363 -0.454 50 0 BBAAMP C[NH2+]C[C@H](O)COCCCN1CC[NH+](C)CC1 ZINC000022035210 643405042 /nfs/dbraw/zinc/40/50/42/643405042.db2.gz HJSHCQWXCIHIRQ-LBPRGKRZSA-N 2 1 245.367 -0.779 50 0 BBAAMP C[NH2+]C[C@@H](O)COCCCN1CC[NH+](C)CC1 ZINC000022035214 643405241 /nfs/dbraw/zinc/40/52/41/643405241.db2.gz HJSHCQWXCIHIRQ-GFCCVEGCSA-N 2 1 245.367 -0.779 50 0 BBAAMP CC(C)CCOC[C@H](O)C[NH2+]CC[NH3+] ZINC000022862125 385949901 /nfs/dbraw/zinc/94/99/01/385949901.db2.gz IURJOXCCBFCACL-SNVBAGLBSA-N 2 1 204.314 -0.042 50 0 BBAAMP [NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+] ZINC000027564039 181377775 /nfs/dbraw/zinc/37/77/75/181377775.db2.gz DODDBCGMRAFLEB-UHFFFAOYSA-N 4 1 202.346 -0.357 50 0 in-vitro BBAAMP Cn1ncc2c1nc[nH+]c2NN1CC[NH+](C)CC1 ZINC000031812050 173093260 /nfs/dbraw/zinc/09/32/60/173093260.db2.gz XIQGVZXIQJJPLN-UHFFFAOYSA-N 2 1 247.306 -0.062 50 0 BBAAMP C[N@H+]1CCCNCC[NH2+]CCCNCC1 ZINC000034211689 173019205 /nfs/dbraw/zinc/01/92/05/173019205.db2.gz GWXSMIOWBINEFF-UHFFFAOYSA-N 2 1 214.357 -0.519 50 0 BBAAMP C[N@@H+]1CCCNCC[NH2+]CCCNCC1 ZINC000034211689 173019204 /nfs/dbraw/zinc/01/92/04/173019204.db2.gz GWXSMIOWBINEFF-UHFFFAOYSA-N 2 1 214.357 -0.519 50 0 BBAAMP CN(CCC[NH3+])CC[N@@H+](C)CCC[NH3+] ZINC000034478996 343271982 /nfs/dbraw/zinc/27/19/82/343271982.db2.gz COJUXMTZOSXAOW-UHFFFAOYSA-N 3 1 202.346 -0.452 50 0 BBAAMP CN1CCC[NH2+]CCNCCC[N@@H+](C)CC1 ZINC000034570088 173019246 /nfs/dbraw/zinc/01/92/46/173019246.db2.gz AYKDNFDLJNYIDG-UHFFFAOYSA-N 2 1 228.384 -0.177 50 0 BBAAMP O=S1(=O)CC[C@@H]([NH2+]C2CC[NH2+]CC2)C1 ZINC000035652474 343301252 /nfs/dbraw/zinc/30/12/52/343301252.db2.gz WITUPXDSKABGCX-SECBINFHSA-N 2 1 218.322 -0.485 50 0 BBAAMP O=S1(=O)CC[C@H]([NH2+]C2CC[NH2+]CC2)C1 ZINC000035652475 343301281 /nfs/dbraw/zinc/30/12/81/343301281.db2.gz WITUPXDSKABGCX-VIFPVBQESA-N 2 1 218.322 -0.485 50 0 BBAAMP [NH3+]Cc1ccc(N2CC[NH+](CCO)CC2)nc1 ZINC000036795385 132342793 /nfs/dbraw/zinc/34/27/93/132342793.db2.gz GMYKJDAFSDPVJM-UHFFFAOYSA-N 2 1 236.319 -0.345 50 0 BBAAMP [NH3+]Cc1cccnc1N1CC[NH+](CCO)CC1 ZINC000036795656 132342829 /nfs/dbraw/zinc/34/28/29/132342829.db2.gz QFFMYLHUNLXQPT-UHFFFAOYSA-N 2 1 236.319 -0.345 50 0 BBAAMP O=C1NCCCC[C@H]1[NH2+]C1CC[NH2+]CC1 ZINC000038041030 388576660 /nfs/dbraw/zinc/57/66/60/388576660.db2.gz KPJCXMGOUQVONQ-SNVBAGLBSA-N 2 1 211.309 -0.003 50 0 BBAAMP O=C1NCCCC[C@@H]1[NH2+]C1CC[NH2+]CC1 ZINC000038041031 368047346 /nfs/dbraw/zinc/04/73/46/368047346.db2.gz KPJCXMGOUQVONQ-JTQLQIEISA-N 2 1 211.309 -0.003 50 0 BBAAMP Cc1cc(N2CC[NH+](CCO)CC2)nc(N)[nH+]1 ZINC000038590322 132346475 /nfs/dbraw/zinc/34/64/75/132346475.db2.gz HHQYMNKTLUBJAS-UHFFFAOYSA-N 2 1 237.307 -0.518 50 0 BBAAMP CC[N@H+]1CCC[C@H](NC(=O)[C@@H]2C[C@H](O)C[NH2+]2)C1 ZINC000040503624 358902861 /nfs/dbraw/zinc/90/28/61/358902861.db2.gz ASEMRJAIODUTJP-DCAQKATOSA-N 2 1 241.335 -0.690 50 0 BBAAMP O=C1C[N@@H+](CC[C@H]2CCC[NH2+]C2)CCN1 ZINC000042783365 343453023 /nfs/dbraw/zinc/45/30/23/343453023.db2.gz HRVOVSQTFBPZFO-SNVBAGLBSA-N 2 1 211.309 -0.192 50 0 BBAAMP O=C1C[N@H+](CC[C@H]2CCC[NH2+]C2)CCN1 ZINC000042783365 343453020 /nfs/dbraw/zinc/45/30/20/343453020.db2.gz HRVOVSQTFBPZFO-SNVBAGLBSA-N 2 1 211.309 -0.192 50 0 BBAAMP O=C1C[N@@H+](CC[C@@H]2CCC[NH2+]C2)CCN1 ZINC000042783366 343452913 /nfs/dbraw/zinc/45/29/13/343452913.db2.gz HRVOVSQTFBPZFO-JTQLQIEISA-N 2 1 211.309 -0.192 50 0 BBAAMP O=C1C[N@H+](CC[C@@H]2CCC[NH2+]C2)CCN1 ZINC000042783366 343452911 /nfs/dbraw/zinc/45/29/11/343452911.db2.gz HRVOVSQTFBPZFO-JTQLQIEISA-N 2 1 211.309 -0.192 50 0 BBAAMP O=C1C[N@@H+](CCC2CC[NH2+]CC2)CCN1 ZINC000042783393 343453185 /nfs/dbraw/zinc/45/31/85/343453185.db2.gz LSNXSPCXKHGXRX-UHFFFAOYSA-N 2 1 211.309 -0.192 50 0 BBAAMP O=C1C[N@H+](CCC2CC[NH2+]CC2)CCN1 ZINC000042783393 343453183 /nfs/dbraw/zinc/45/31/83/343453183.db2.gz LSNXSPCXKHGXRX-UHFFFAOYSA-N 2 1 211.309 -0.192 50 0 BBAAMP C[N@H+]1CCC[C@@H](CN[C@@H]2CC(=O)NC2=O)C1 ZINC000044535905 187293225 /nfs/dbraw/zinc/29/32/25/187293225.db2.gz DTKYWPRTVGAMRO-DTWKUNHWSA-N 2 1 225.292 -0.667 50 0 BBAAMP C[NH+]1CCN(c2nccc(C[NH3+])n2)CC1 ZINC000054791043 132365040 /nfs/dbraw/zinc/36/50/40/132365040.db2.gz BIQCBPGYBSLAOL-UHFFFAOYSA-N 2 1 207.281 -0.313 50 0 BBAAMP COCC[N@@H+](C)CCN1C[C@H]([NH3+])CC1=O ZINC000061380377 174276336 /nfs/dbraw/zinc/27/63/36/174276336.db2.gz ZYSIUWDCNOZLGS-SECBINFHSA-N 2 1 215.297 -0.876 50 0 BBAAMP COCC[N@@H+](C)CCN1C[C@@H]([NH3+])CC1=O ZINC000061380380 174274639 /nfs/dbraw/zinc/27/46/39/174274639.db2.gz ZYSIUWDCNOZLGS-VIFPVBQESA-N 2 1 215.297 -0.876 50 0 BBAAMP CN(CC[NH2+]C1CC[NH+](C)CC1)S(C)(=O)=O ZINC000065382817 385304356 /nfs/dbraw/zinc/30/43/56/385304356.db2.gz UGMNITKZFGTWHZ-UHFFFAOYSA-N 2 1 249.380 -0.438 50 0 BBAAMP C[N@H+]1CCC2(C1)CC[NH+](C(CO)CO)CC2 ZINC000065527334 173003540 /nfs/dbraw/zinc/00/35/40/173003540.db2.gz PIDQAFRUIUHXNH-UHFFFAOYSA-N 2 1 228.336 -0.243 50 0 BBAAMP C[NH2+]C(C)(C)C(=O)NCC[C@@H]1C[N@@H+](C)CCO1 ZINC000067673424 173318767 /nfs/dbraw/zinc/31/87/67/173318767.db2.gz JOZAYPTWWMPDAJ-SNVBAGLBSA-N 2 1 243.351 -0.179 50 0 BBAAMP C[NH2+]C(C)(C)C(=O)NCC[C@@H]1C[N@H+](C)CCO1 ZINC000067673424 173318766 /nfs/dbraw/zinc/31/87/66/173318766.db2.gz JOZAYPTWWMPDAJ-SNVBAGLBSA-N 2 1 243.351 -0.179 50 0 BBAAMP C[NH2+]C(C)(C)C(=O)NCC[C@H]1C[N@@H+](C)CCO1 ZINC000067673425 173318365 /nfs/dbraw/zinc/31/83/65/173318365.db2.gz JOZAYPTWWMPDAJ-JTQLQIEISA-N 2 1 243.351 -0.179 50 0 BBAAMP C[NH2+]C(C)(C)C(=O)NCC[C@H]1C[N@H+](C)CCO1 ZINC000067673425 173318363 /nfs/dbraw/zinc/31/83/63/173318363.db2.gz JOZAYPTWWMPDAJ-JTQLQIEISA-N 2 1 243.351 -0.179 50 0 BBAAMP C[NH+](C)CCNC(=O)c1cc2n(n1)CC[NH2+]C2 ZINC000067740874 383944177 /nfs/dbraw/zinc/94/41/77/383944177.db2.gz PYHOICUFTFVHBH-UHFFFAOYSA-N 2 1 237.307 -0.722 50 0 BBAAMP C[N@H+]1CC[C@H](CNC(=O)C2([NH3+])CCC2)C1 ZINC000067965912 173146015 /nfs/dbraw/zinc/14/60/15/173146015.db2.gz JONCFSJDCKYXSR-SECBINFHSA-N 2 1 211.309 -0.064 50 0 BBAAMP C[N@H+]1CC[C@@H](CNC(=O)C2([NH3+])CCC2)C1 ZINC000067965915 173115946 /nfs/dbraw/zinc/11/59/46/173115946.db2.gz JONCFSJDCKYXSR-VIFPVBQESA-N 2 1 211.309 -0.064 50 0 BBAAMP CNCC[NH2+]CCCN(C)CC[NH2+]C ZINC000068604317 173355638 /nfs/dbraw/zinc/35/56/38/173355638.db2.gz ITDSSLRLBSRUBK-UHFFFAOYSA-N 2 1 202.346 -0.663 50 0 BBAAMP C[N@H+]1CCCN2CC[NH+](CC2)CCCNCC1 ZINC000068606265 173019160 /nfs/dbraw/zinc/01/91/60/173019160.db2.gz UQIMIDMBVNRJJM-UHFFFAOYSA-N 2 1 240.395 -0.081 50 0 BBAAMP C[N@@H+]1CCCN2CC[NH+](CC2)CCCNCC1 ZINC000068606265 173019158 /nfs/dbraw/zinc/01/91/58/173019158.db2.gz UQIMIDMBVNRJJM-UHFFFAOYSA-N 2 1 240.395 -0.081 50 0 BBAAMP C[C@@H]1CC[NH2+]CCN[C@H](C)CC[NH2+]CCN1 ZINC000068606291 176185676 /nfs/dbraw/zinc/18/56/76/176185676.db2.gz ZATMZFRYHBHNEA-VXGBXAGGSA-N 2 1 228.384 -0.084 50 0 BBAAMP C[C@@H]1CC[NH2+]CCN[C@@H](C)CC[NH2+]CCN1 ZINC000068606295 177174787 /nfs/dbraw/zinc/17/47/87/177174787.db2.gz ZATMZFRYHBHNEA-TXEJJXNPSA-N 2 1 228.384 -0.084 50 0 BBAAMP C[C@H]1CC[NH2+]CCN[C@@H](C)CC[NH2+]CCN1 ZINC000068606296 177174442 /nfs/dbraw/zinc/17/44/42/177174442.db2.gz ZATMZFRYHBHNEA-RYUDHWBXSA-N 2 1 228.384 -0.084 50 0 BBAAMP CC(C)C[N@H+]1CCO[C@H](CNC2=[NH+]CCN2)C1 ZINC000069843343 373876776 /nfs/dbraw/zinc/87/67/76/373876776.db2.gz WCCSWMQOBDYCBW-LLVKDONJSA-N 2 1 240.351 -0.108 50 0 BBAAMP CC(C)C[N@H+]1CCO[C@@H](CNC2=[NH+]CCN2)C1 ZINC000069843345 373877300 /nfs/dbraw/zinc/87/73/00/373877300.db2.gz WCCSWMQOBDYCBW-NSHDSACASA-N 2 1 240.351 -0.108 50 0 BBAAMP [NH3+]C1(C(=O)NCC[N@H+]2CCCC[C@H]2CO)CC1 ZINC000071757007 181325906 /nfs/dbraw/zinc/32/59/06/181325906.db2.gz CMNLAADJWNTFPW-JTQLQIEISA-N 2 1 241.335 -0.559 50 0 BBAAMP [NH3+]C1(C(=O)NCC[N@H+]2CCCC[C@@H]2CO)CC1 ZINC000071757008 181325877 /nfs/dbraw/zinc/32/58/77/181325877.db2.gz CMNLAADJWNTFPW-SNVBAGLBSA-N 2 1 241.335 -0.559 50 0 BBAAMP CC[N@H+]1CCO[C@H](CN2CC[NH2+]CC2)C1 ZINC000071790926 170006506 /nfs/dbraw/zinc/00/65/06/170006506.db2.gz FPZMFITYJHVWSD-NSHDSACASA-N 2 1 213.325 -0.388 50 0 BBAAMP CC[N@@H+]1CCO[C@H](CN2CC[NH2+]CC2)C1 ZINC000071790926 170006504 /nfs/dbraw/zinc/00/65/04/170006504.db2.gz FPZMFITYJHVWSD-NSHDSACASA-N 2 1 213.325 -0.388 50 0 BBAAMP CC[N@H+]1CCO[C@@H](CN2CC[NH2+]CC2)C1 ZINC000071790927 170004871 /nfs/dbraw/zinc/00/48/71/170004871.db2.gz FPZMFITYJHVWSD-LLVKDONJSA-N 2 1 213.325 -0.388 50 0 BBAAMP CC[N@@H+]1CCO[C@@H](CN2CC[NH2+]CC2)C1 ZINC000071790927 170004869 /nfs/dbraw/zinc/00/48/69/170004869.db2.gz FPZMFITYJHVWSD-LLVKDONJSA-N 2 1 213.325 -0.388 50 0 BBAAMP C[C@@H]1CN(C[C@@H]2C[N@@H+](C)CCO2)CC[NH2+]1 ZINC000071790928 176297190 /nfs/dbraw/zinc/29/71/90/176297190.db2.gz ZHFSWJGVRVKJJN-MNOVXSKESA-N 2 1 213.325 -0.389 50 0 BBAAMP C[C@@H]1CN(C[C@@H]2C[N@H+](C)CCO2)CC[NH2+]1 ZINC000071790928 176297189 /nfs/dbraw/zinc/29/71/89/176297189.db2.gz ZHFSWJGVRVKJJN-MNOVXSKESA-N 2 1 213.325 -0.389 50 0 BBAAMP C[C@H]1CN(C[C@@H]2C[N@@H+](C)CCO2)CC[NH2+]1 ZINC000071790929 177258275 /nfs/dbraw/zinc/25/82/75/177258275.db2.gz ZHFSWJGVRVKJJN-QWRGUYRKSA-N 2 1 213.325 -0.389 50 0 BBAAMP C[C@H]1CN(C[C@@H]2C[N@H+](C)CCO2)CC[NH2+]1 ZINC000071790929 177258273 /nfs/dbraw/zinc/25/82/73/177258273.db2.gz ZHFSWJGVRVKJJN-QWRGUYRKSA-N 2 1 213.325 -0.389 50 0 BBAAMP C[N@H+]1CCCN(C[C@]2(O)CC[NH2+]C2)CC1 ZINC000072343591 173016061 /nfs/dbraw/zinc/01/60/61/173016061.db2.gz NRSSNRKWWDIQDY-NSHDSACASA-N 2 1 213.325 -0.652 50 0 BBAAMP C[C@@H]1C[NH2+][C@H](C)CN[C@H](C)C[NH2+][C@@H](C)CN1 ZINC000077028216 177286758 /nfs/dbraw/zinc/28/67/58/177286758.db2.gz PTXAGLHJWPSGNR-KKOKHZNYSA-N 2 1 228.384 -0.088 50 0 BBAAMP C[C@@H]1C[NH2+][C@@H](C)CN[C@@H](C)C[NH2+][C@H](C)CN1 ZINC000077028219 388673123 /nfs/dbraw/zinc/67/31/23/388673123.db2.gz PTXAGLHJWPSGNR-HUVAQWKNSA-N 2 1 228.384 -0.088 50 0 BBAAMP C[NH+]1CCN(c2nc3c(c(=O)[nH]2)CC[NH2+]C3)CC1 ZINC000077353665 384404738 /nfs/dbraw/zinc/40/47/38/384404738.db2.gz KDOQTIYLHKIOBM-UHFFFAOYSA-N 2 1 249.318 -0.833 50 0 BBAAMP O=C1CC[C@@H]([NH2+]C2CC[NH2+]CC2)C(=O)N1 ZINC000084404485 322913407 /nfs/dbraw/zinc/91/34/07/322913407.db2.gz MLDKGUQUEWBRRX-MRVPVSSYSA-N 2 1 211.265 -0.867 50 0 BBAAMP O=C1CC[C@H]([NH2+]C2CC[NH2+]CC2)C(=O)N1 ZINC000084404487 322890530 /nfs/dbraw/zinc/89/05/30/322890530.db2.gz MLDKGUQUEWBRRX-QMMMGPOBSA-N 2 1 211.265 -0.867 50 0 BBAAMP [NH3+]C[C@@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC000090225817 384035181 /nfs/dbraw/zinc/03/51/81/384035181.db2.gz GAOQIWJEVUOIFM-NSHDSACASA-N 2 1 213.325 -0.401 50 0 BBAAMP [NH3+]C[C@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC000090225818 384036966 /nfs/dbraw/zinc/03/69/66/384036966.db2.gz GAOQIWJEVUOIFM-LLVKDONJSA-N 2 1 213.325 -0.401 50 0 BBAAMP [NH3+][C@H]1C[N@@H+](CCCn2cnnn2)C[C@@H]1C1CC1 ZINC000091625702 384134791 /nfs/dbraw/zinc/13/47/91/384134791.db2.gz PZWRBCHXIDWSKU-MNOVXSKESA-N 2 1 236.323 -0.268 50 0 BBAAMP [NH3+][C@H]1C[N@H+](CCCn2cnnn2)C[C@@H]1C1CC1 ZINC000091625702 384134784 /nfs/dbraw/zinc/13/47/84/384134784.db2.gz PZWRBCHXIDWSKU-MNOVXSKESA-N 2 1 236.323 -0.268 50 0 BBAAMP [NH3+]CCc1nnc([C@@H]2C[N@H+]3CCC[C@@H]3CO2)[nH]1 ZINC000091723853 384141043 /nfs/dbraw/zinc/14/10/43/384141043.db2.gz RWFFRTLYWXYVCK-BDAKNGLRSA-N 2 1 237.307 -0.158 50 0 BBAAMP [NH3+]CCc1nnc([C@@H]2C[N@H+]3CCC[C@H]3CO2)[nH]1 ZINC000091723855 384141286 /nfs/dbraw/zinc/14/12/86/384141286.db2.gz RWFFRTLYWXYVCK-IUCAKERBSA-N 2 1 237.307 -0.158 50 0 BBAAMP [NH3+]CCc1nnc([C@H]2C[N@H+]3CCC[C@@H]3CO2)[nH]1 ZINC000091723857 384141096 /nfs/dbraw/zinc/14/10/96/384141096.db2.gz RWFFRTLYWXYVCK-RKDXNWHRSA-N 2 1 237.307 -0.158 50 0 BBAAMP [NH3+]CCc1nnc([C@H]2C[N@H+]3CCC[C@H]3CO2)[nH]1 ZINC000091723860 384140036 /nfs/dbraw/zinc/14/00/36/384140036.db2.gz RWFFRTLYWXYVCK-DTWKUNHWSA-N 2 1 237.307 -0.158 50 0 BBAAMP CCc1c[nH+]c(N)nc1NC[C@H](O)C[NH+](C)C ZINC000095358449 344334608 /nfs/dbraw/zinc/33/46/08/344334608.db2.gz PXKXADXCJQIAPP-VIFPVBQESA-N 2 1 239.323 -0.044 50 0 BBAAMP CCc1c[nH+]c(N)nc1NC[C@@H](O)C[NH+](C)C ZINC000095358450 344334830 /nfs/dbraw/zinc/33/48/30/344334830.db2.gz PXKXADXCJQIAPP-SECBINFHSA-N 2 1 239.323 -0.044 50 0 BBAAMP C[C@@H]1CN(C[C@H]2C[N@@H+](C)CCO2)CC[NH2+]1 ZINC000101514557 176300116 /nfs/dbraw/zinc/30/01/16/176300116.db2.gz ZHFSWJGVRVKJJN-GHMZBOCLSA-N 2 1 213.325 -0.389 50 0 BBAAMP C[C@@H]1CN(C[C@H]2C[N@H+](C)CCO2)CC[NH2+]1 ZINC000101514557 176300114 /nfs/dbraw/zinc/30/01/14/176300114.db2.gz ZHFSWJGVRVKJJN-GHMZBOCLSA-N 2 1 213.325 -0.389 50 0 BBAAMP C[N@H+]1CCCN(C[C@@]2(O)CC[NH2+]C2)CC1 ZINC000101654119 173017801 /nfs/dbraw/zinc/01/78/01/173017801.db2.gz NRSSNRKWWDIQDY-LLVKDONJSA-N 2 1 213.325 -0.652 50 0 BBAAMP CC[N@H+]1CCO[C@H](C(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000125275222 170004245 /nfs/dbraw/zinc/00/42/45/170004245.db2.gz LANZZIRFOMHQQO-MNOVXSKESA-N 2 1 241.335 -0.473 50 0 BBAAMP CC[N@@H+]1CCO[C@H](C(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000125275222 170004244 /nfs/dbraw/zinc/00/42/44/170004244.db2.gz LANZZIRFOMHQQO-MNOVXSKESA-N 2 1 241.335 -0.473 50 0 BBAAMP CC[N@H+]1CCO[C@@H](C(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000125275410 170002843 /nfs/dbraw/zinc/00/28/43/170002843.db2.gz LANZZIRFOMHQQO-GHMZBOCLSA-N 2 1 241.335 -0.473 50 0 BBAAMP CC[N@@H+]1CCO[C@@H](C(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000125275410 170002841 /nfs/dbraw/zinc/00/28/41/170002841.db2.gz LANZZIRFOMHQQO-GHMZBOCLSA-N 2 1 241.335 -0.473 50 0 BBAAMP CC[N@H+]1CCO[C@H](C(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000126371163 170005635 /nfs/dbraw/zinc/00/56/35/170005635.db2.gz LANZZIRFOMHQQO-QWRGUYRKSA-N 2 1 241.335 -0.473 50 0 BBAAMP CC[N@@H+]1CCO[C@H](C(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000126371163 170005633 /nfs/dbraw/zinc/00/56/33/170005633.db2.gz LANZZIRFOMHQQO-QWRGUYRKSA-N 2 1 241.335 -0.473 50 0 BBAAMP CC[N@H+]1CCO[C@@H](C(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000126371398 170004078 /nfs/dbraw/zinc/00/40/78/170004078.db2.gz LANZZIRFOMHQQO-WDEREUQCSA-N 2 1 241.335 -0.473 50 0 BBAAMP CC[N@@H+]1CCO[C@@H](C(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000126371398 170004077 /nfs/dbraw/zinc/00/40/77/170004077.db2.gz LANZZIRFOMHQQO-WDEREUQCSA-N 2 1 241.335 -0.473 50 0 BBAAMP C[C@@H]1CN(C(=O)[C@H]2CSC[NH2+]2)C[C@H](C)[NH2+]1 ZINC000131852867 177224747 /nfs/dbraw/zinc/22/47/47/177224747.db2.gz IOECXNPBXVKQGL-HRDYMLBCSA-N 2 1 229.349 -0.142 50 0 BBAAMP C[C@H]1CN(C(=O)[C@H]2CSC[NH2+]2)C[C@H](C)[NH2+]1 ZINC000131853101 177224616 /nfs/dbraw/zinc/22/46/16/177224616.db2.gz IOECXNPBXVKQGL-XHNCKOQMSA-N 2 1 229.349 -0.142 50 0 BBAAMP C[C@@H]1CN(C(=O)[C@H]2CSC[NH2+]2)C[C@@H](C)[NH2+]1 ZINC000131853287 176259214 /nfs/dbraw/zinc/25/92/14/176259214.db2.gz IOECXNPBXVKQGL-IWSPIJDZSA-N 2 1 229.349 -0.142 50 0 BBAAMP COCC[N@@H+]1[C@H](C)CN(C(=O)[C@@H](C)[NH3+])C[C@@H]1C ZINC000157966198 344140413 /nfs/dbraw/zinc/14/04/13/344140413.db2.gz HBYDEZYLVMFSEB-OUAUKWLOSA-N 2 1 243.351 -0.099 50 0 BBAAMP COCC[N@H+]1[C@H](C)CN(C(=O)[C@@H](C)[NH3+])C[C@@H]1C ZINC000157966198 344140412 /nfs/dbraw/zinc/14/04/12/344140412.db2.gz HBYDEZYLVMFSEB-OUAUKWLOSA-N 2 1 243.351 -0.099 50 0 BBAAMP C[C@H]1CN(C[C@H]2C[N@@H+](C)CCO2)CC[NH2+]1 ZINC000159597456 524607135 /nfs/dbraw/zinc/60/71/35/524607135.db2.gz ZHFSWJGVRVKJJN-WDEREUQCSA-N 2 1 213.325 -0.389 50 0 BBAAMP C[C@H]1CN(C[C@H]2C[N@H+](C)CCO2)CC[NH2+]1 ZINC000159597456 524607126 /nfs/dbraw/zinc/60/71/26/524607126.db2.gz ZHFSWJGVRVKJJN-WDEREUQCSA-N 2 1 213.325 -0.389 50 0 BBAAMP O=C1NCC[N@H+]2CC3(C[C@H]12)CC[NH2+]CC3 ZINC000169676585 182805494 /nfs/dbraw/zinc/80/54/94/182805494.db2.gz QWZYNIWOYLOUFD-SECBINFHSA-N 2 1 209.293 -0.440 50 0 BBAAMP O=C1NCC[N@H+]2CC3(C[C@@H]12)CC[NH2+]CC3 ZINC000169676586 385417549 /nfs/dbraw/zinc/41/75/49/385417549.db2.gz QWZYNIWOYLOUFD-VIFPVBQESA-N 2 1 209.293 -0.440 50 0 BBAAMP C[C@@H]1C[NH2+][C@@H](C)CN[C@H](C)C[NH2+][C@@H](C)CN1 ZINC000206866624 370206881 /nfs/dbraw/zinc/20/68/81/370206881.db2.gz PTXAGLHJWPSGNR-IWDIQUIJSA-N 2 1 228.384 -0.088 50 0 BBAAMP [NH3+][C@@H](CNC(=O)[C@@H]1COCC[NH2+]1)c1ccccc1 ZINC000238001834 384459827 /nfs/dbraw/zinc/45/98/27/384459827.db2.gz PATZCLQIIYFTPF-RYUDHWBXSA-N 2 1 249.314 -0.209 50 0 BBAAMP [NH3+][C@@H](CNC(=O)[C@H]1COCC[NH2+]1)c1ccccc1 ZINC000238011487 384463552 /nfs/dbraw/zinc/46/35/52/384463552.db2.gz PATZCLQIIYFTPF-NWDGAFQWSA-N 2 1 249.314 -0.209 50 0 BBAAMP CN(CCO)Cc1cc2n(n1)CCNC2 ZINC000238312015 360862989 /nfs/dbraw/zinc/86/29/89/360862989.db2.gz YQOPGKYGXPIZGC-UHFFFAOYSA-N 2 1 210.281 -0.590 50 0 BBAAMP COCC[N@@H+]1[C@H](C)CN(C(=O)[C@H](C)[NH3+])C[C@@H]1C ZINC000245922329 523888576 /nfs/dbraw/zinc/88/85/76/523888576.db2.gz HBYDEZYLVMFSEB-AXFHLTTASA-N 2 1 243.351 -0.099 50 0 BBAAMP COCC[N@H+]1[C@H](C)CN(C(=O)[C@H](C)[NH3+])C[C@@H]1C ZINC000245922329 523888573 /nfs/dbraw/zinc/88/85/73/523888573.db2.gz HBYDEZYLVMFSEB-AXFHLTTASA-N 2 1 243.351 -0.099 50 0 BBAAMP COCC[NH+]1[C@H](C)CN(C(=O)[C@H](C)[NH3+])C[C@H]1C ZINC000245922336 523889069 /nfs/dbraw/zinc/88/90/69/523889069.db2.gz HBYDEZYLVMFSEB-MXWKQRLJSA-N 2 1 243.351 -0.099 50 0 BBAAMP CC[N@H+]1CCC[C@H](NC(=O)[C@H]2C[C@H](O)C[NH2+]2)C1 ZINC000250194545 135050935 /nfs/dbraw/zinc/05/09/35/135050935.db2.gz ASEMRJAIODUTJP-GARJFASQSA-N 2 1 241.335 -0.690 50 0 BBAAMP CC[N@H+]1CCC[C@H](NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)C1 ZINC000250194551 135050462 /nfs/dbraw/zinc/05/04/62/135050462.db2.gz ASEMRJAIODUTJP-HBNTYKKESA-N 2 1 241.335 -0.690 50 0 BBAAMP C[C@@H]1CN(C(=O)[C@@H]2CSC[NH2+]2)C[C@@H](C)[NH2+]1 ZINC000261544186 135185108 /nfs/dbraw/zinc/18/51/08/135185108.db2.gz IOECXNPBXVKQGL-HLTSFMKQSA-N 2 1 229.349 -0.142 50 0 BBAAMP C[C@@H]1CN(C(=O)[C@@H]2CSC[NH2+]2)C[C@H](C)[NH2+]1 ZINC000261544187 135185335 /nfs/dbraw/zinc/18/53/35/135185335.db2.gz IOECXNPBXVKQGL-YIZRAAEISA-N 2 1 229.349 -0.142 50 0 BBAAMP [NH3+][C@H](CNC(=O)[C@@H]1COCC[NH2+]1)c1ccccc1 ZINC000262548762 135305103 /nfs/dbraw/zinc/30/51/03/135305103.db2.gz PATZCLQIIYFTPF-NEPJUHHUSA-N 2 1 249.314 -0.209 50 0 BBAAMP [NH3+][C@H](CNC(=O)[C@H]1COCC[NH2+]1)c1ccccc1 ZINC000262548763 135305648 /nfs/dbraw/zinc/30/56/48/135305648.db2.gz PATZCLQIIYFTPF-VXGBXAGGSA-N 2 1 249.314 -0.209 50 0 BBAAMP CCOCC[N@@H+](C)C[C@H](O)CN(C)CCOC ZINC000310397298 170390585 /nfs/dbraw/zinc/39/05/85/170390585.db2.gz MGOXFIWGJGNTRH-GFCCVEGCSA-N 2 1 248.367 -0.106 50 0 BBAAMP CCOCC[N@H+](C)C[C@H](O)CN(C)CCOC ZINC000310397298 170390584 /nfs/dbraw/zinc/39/05/84/170390584.db2.gz MGOXFIWGJGNTRH-GFCCVEGCSA-N 2 1 248.367 -0.106 50 0 BBAAMP CCOCCN(C)C[C@H](O)C[N@@H+](C)CCOC ZINC000310397298 170390582 /nfs/dbraw/zinc/39/05/82/170390582.db2.gz MGOXFIWGJGNTRH-GFCCVEGCSA-N 2 1 248.367 -0.106 50 0 BBAAMP COCC[N@@H+](C)CCC(=O)N1CC[NH+](C)CC1 ZINC000330031930 174275208 /nfs/dbraw/zinc/27/52/08/174275208.db2.gz GFSIEYHGEGUUJB-UHFFFAOYSA-N 2 1 243.351 -0.271 50 0 BBAAMP COCC[N@H+](C)CCC(=O)N1CC[NH+](C)CC1 ZINC000330031930 174275207 /nfs/dbraw/zinc/27/52/07/174275207.db2.gz GFSIEYHGEGUUJB-UHFFFAOYSA-N 2 1 243.351 -0.271 50 0 BBAAMP CO[C@@H]1C[C@H](C[NH3+])N(c2cc(N)[nH+]cn2)C1 ZINC000708210070 712184060 /nfs/dbraw/zinc/18/40/60/712184060.db2.gz DXDGADLVMLPPKE-HTQZYQBOSA-N 2 1 223.280 -0.389 50 0 BBAAMP CC[NH+]1CCC[C@H]1C(=O)NCC[N@@H+](C)CCO ZINC000952977076 644447922 /nfs/dbraw/zinc/44/79/22/644447922.db2.gz SBXAPWZVBKYBHZ-NSHDSACASA-N 2 1 243.351 -0.489 50 0 BBAAMP CC[NH+]1CCC[C@H]1C(=O)NCC[N@H+](C)CCO ZINC000952977076 644447920 /nfs/dbraw/zinc/44/79/20/644447920.db2.gz SBXAPWZVBKYBHZ-NSHDSACASA-N 2 1 243.351 -0.489 50 0 BBAAMP CC[N@H+]1CCC[C@H]1C(=O)NCC[NH+](C)CCO ZINC000952977076 644447918 /nfs/dbraw/zinc/44/79/18/644447918.db2.gz SBXAPWZVBKYBHZ-NSHDSACASA-N 2 1 243.351 -0.489 50 0 BBAAMP COC[C@@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000958528138 644806004 /nfs/dbraw/zinc/80/60/04/644806004.db2.gz JYAKAXOAAMJNAX-GZBOUJLJSA-N 2 1 214.309 -0.052 50 0 BBAAMP COC[C@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000958528142 644806157 /nfs/dbraw/zinc/80/61/57/644806157.db2.gz JYAKAXOAAMJNAX-JDUUOCRZSA-N 2 1 214.309 -0.052 50 0 BBAAMP