smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCc1cnn[nH]1)[C@@H]1CCCN1C1CC[NH2+]CC1 ZINC000828108628 790874837 /nfs/dbraw/zinc/87/48/37/790874837.db2.gz YRNZIKAKFQTEGO-ZDUSSCGKSA-N 1 3 292.387 -0.320 50 0 CBAAHO COCCCCN1CCN(C(=O)[C@@H]2C[C@@H]([NH3+])CN2)CC1 ZINC000067983293 351613282 /nfs/dbraw/zinc/61/32/82/351613282.db2.gz DKFYVOSALWNWKH-OLZOCXBDSA-N 1 3 284.404 -0.754 50 0 CBAAHO COCCCCN1CCN(C(=O)[C@@H]2C[C@@H](N)C[NH2+]2)CC1 ZINC000067983293 351613288 /nfs/dbraw/zinc/61/32/88/351613288.db2.gz DKFYVOSALWNWKH-OLZOCXBDSA-N 1 3 284.404 -0.754 50 0 CBAAHO CC(C)[C@H](NC(=O)C1(N)CC1)c1nnc2n1CC[NH2+]CC2 ZINC000067894368 351613420 /nfs/dbraw/zinc/61/34/20/351613420.db2.gz UXTJNFBJQVUDLK-NSHDSACASA-N 1 3 292.387 -0.272 50 0 CBAAHO CN(CC1CCN(CCO)CC1)C(=O)[C@@H]1C[C@H]([NH3+])CN1C ZINC000067643118 351609175 /nfs/dbraw/zinc/60/91/75/351609175.db2.gz BXWIKULCSBZFGC-KBPBESRZSA-N 1 3 298.431 -0.820 50 0 CBAAHO C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@H](C)N1 ZINC000246672404 352335800 /nfs/dbraw/zinc/33/58/00/352335800.db2.gz FPLDUPDDMDKRTA-XQQFMLRXSA-N 1 3 296.415 -0.395 50 0 CBAAHO [NH3+]C[C@@]1(O)C2CN3CC1(c1ccccc1)CN(C2)CC3 ZINC000022457824 372757592 /nfs/dbraw/zinc/75/75/92/372757592.db2.gz NVWYIFXXNZSWJO-UYSNPLJNSA-N 1 3 273.380 -0.125 50 0 CBAAHO CN1CCOCCOCCN(C)CC[NH+](C)CC1 ZINC000019228133 372758016 /nfs/dbraw/zinc/75/80/16/372758016.db2.gz RIZFIFAJOUNNHG-UHFFFAOYSA-N 1 3 259.394 -0.171 50 0 CBAAHO CCN(CCN(C)C)C(=O)c1cn(CC[NH3+])nn1 ZINC000077376952 177260331 /nfs/dbraw/zinc/26/03/31/177260331.db2.gz JJARJVGVKXBUBU-UHFFFAOYSA-N 1 3 254.338 -0.740 50 0 CBAAHO CN(C)CCN1CCN(C(=O)[C@H]2C=CC[NH2+]2)CCC1=O ZINC000670448089 544791864 /nfs/dbraw/zinc/79/18/64/544791864.db2.gz HYQBPTGIPLHXPU-GFCCVEGCSA-N 1 3 280.372 -0.863 50 0 CBAAHO [NH3+]CCN(Cc1ccccc1)S(=O)(=O)N1CCNCC1 ZINC000864094442 583873845 /nfs/dbraw/zinc/87/38/45/583873845.db2.gz VZOHLSWVMARTDU-UHFFFAOYSA-N 1 3 298.412 -0.403 50 0 CBAAHO C[C@@H]1C[C@H](NC(=O)[C@H]2C[C@H](O)C[NH2+]2)CN1C1CC1 ZINC000299741734 352728077 /nfs/dbraw/zinc/72/80/77/352728077.db2.gz AKAPOVFZMYPARN-LLHIFLOGSA-N 1 3 253.346 -0.549 50 0 CBAAHO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC[C@@H](N2CCCC2)C1 ZINC000225550608 304378860 /nfs/dbraw/zinc/37/88/60/304378860.db2.gz IEOVCMRUMLQUTG-UPJWGTAASA-N 1 3 267.373 -0.204 50 0 CBAAHO O[C@]1(CNCCc2nnc(-c3cccnc3)[nH]2)CC[NH2+]C1 ZINC000077407965 177264134 /nfs/dbraw/zinc/26/41/34/177264134.db2.gz WCZJPMADNUIFPX-AWEZNQCLSA-N 1 3 288.355 -0.277 50 0 CBAAHO O=S(=O)(NCc1ccc2c(c1)C[NH2+]C2)N1CCNCC1 ZINC000864094430 583873960 /nfs/dbraw/zinc/87/39/60/583873960.db2.gz VEZBLAZCUISRJK-UHFFFAOYSA-N 1 3 296.396 -0.471 50 0 CBAAHO CN1CCOC[C@H](CNC(=O)C2CC[NH2+]CC2)C1 ZINC000823801382 790855203 /nfs/dbraw/zinc/85/52/03/790855203.db2.gz YIAMILPPBXCJKY-LLVKDONJSA-N 1 3 255.362 -0.320 50 0 CBAAHO O=C(CN1CCNCC1)N1CC[C@]2(C1)CCC[NH2+]C2 ZINC000071315538 351643365 /nfs/dbraw/zinc/64/33/65/351643365.db2.gz FITADOHBOMXRPP-CQSZACIVSA-N 1 3 266.389 -0.506 50 0 CBAAHO Cc1nc2c(c(N3C[C@H](O)[C@@H](N(C)C)C3)n1)CC[NH2+]CC2 ZINC000072480593 351648391 /nfs/dbraw/zinc/64/83/91/351648391.db2.gz KDECINHJFPOPPP-KBPBESRZSA-N 1 3 291.399 -0.416 50 0 CBAAHO CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH2+]CC2 ZINC000299780334 352730302 /nfs/dbraw/zinc/73/03/02/352730302.db2.gz NDPQYGPOZCAGAQ-UHFFFAOYSA-N 1 3 268.361 -0.046 50 0 CBAAHO O=C(C1CCC1)N1CCC([NH2+][C@@H]2CNC[C@H]2O)CC1 ZINC000426420460 354242056 /nfs/dbraw/zinc/24/20/56/354242056.db2.gz DENABHCBUMHRGE-CHWSQXEVSA-N 1 3 267.373 -0.300 50 0 CBAAHO CN(C)CCN1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CCC1=O ZINC000670448090 544792769 /nfs/dbraw/zinc/79/27/69/544792769.db2.gz HYQBPTGIPLHXPU-LBPRGKRZSA-N 1 3 280.372 -0.863 50 0 CBAAHO N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000002043137 303375872 /nfs/dbraw/zinc/37/58/72/303375872.db2.gz NVGBPTNZLWRQSY-UWVGGRQHSA-N 1 3 274.365 -0.859 50 0 endogenous,in-man CBAAHO [NH3+][C@@H]1CCCCCC[C@H]1C(=O)NCC1(O)CNC1 ZINC000888096340 584483026 /nfs/dbraw/zinc/48/30/26/584483026.db2.gz BFTHKIOGERPGBF-GHMZBOCLSA-N 1 3 255.362 -0.265 50 0 CBAAHO CN(C)CCNC(=O)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000065470457 351591791 /nfs/dbraw/zinc/59/17/91/351591791.db2.gz BJAXEIKPLKRPQI-LLVKDONJSA-N 1 3 280.376 -0.431 50 0 CBAAHO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCC[C@H](N2CCCC2)C1 ZINC000037824271 296072098 /nfs/dbraw/zinc/07/20/98/296072098.db2.gz IEOVCMRUMLQUTG-AVGNSLFASA-N 1 3 267.373 -0.204 50 0 CBAAHO C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@@H](C)N1 ZINC000153731856 372806652 /nfs/dbraw/zinc/80/66/52/372806652.db2.gz FPLDUPDDMDKRTA-JHJVBQTASA-N 1 3 296.415 -0.395 50 0 CBAAHO CC(C)[N@@H+]1CC[C@@H](CNC(=O)CN2CCNCC2)C1 ZINC000044364703 175167912 /nfs/dbraw/zinc/16/79/12/175167912.db2.gz BYEQUQPJAILLKG-ZDUSSCGKSA-N 1 3 268.405 -0.262 50 0 CBAAHO CC(C)[N@H+]1CC[C@@H](CNC(=O)CN2CCNCC2)C1 ZINC000044364703 175167913 /nfs/dbraw/zinc/16/79/13/175167913.db2.gz BYEQUQPJAILLKG-ZDUSSCGKSA-N 1 3 268.405 -0.262 50 0 CBAAHO O=C(NCC1(O)CNC1)[C@@H]1C[C@@H]2CCCC[C@H]2[NH2+]1 ZINC000888096347 584483089 /nfs/dbraw/zinc/48/30/89/584483089.db2.gz BUQVCJKJRBPZIX-AXFHLTTASA-N 1 3 253.346 -0.642 50 0 CBAAHO CC[C@@H]([NH3+])C(=O)N(C)CCCN1CCN(C)CC1 ZINC000152874482 351941559 /nfs/dbraw/zinc/94/15/59/351941559.db2.gz ZZTMQLPHHGQLQI-GFCCVEGCSA-N 1 3 256.394 -0.180 50 0 CBAAHO Cc1cc(C)nc(CCNC(=O)[C@H](N)CCC[NH3+])n1 ZINC000244774131 352317581 /nfs/dbraw/zinc/31/75/81/352317581.db2.gz POKDTCNVWLKIAI-LLVKDONJSA-N 1 3 265.361 -0.182 50 0 CBAAHO C[NH+](C)[C@H]1CN(C(=O)CN2CCCCCC2)C[C@@H]1O ZINC000584901257 355045663 /nfs/dbraw/zinc/04/56/63/355045663.db2.gz JEDUVIBNFFUPPI-STQMWFEESA-N 1 3 269.389 -0.004 50 0 CBAAHO O=C(NC1CCN(CCO)CC1)[C@H]1CC12CC[NH2+]CC2 ZINC000584892116 355043973 /nfs/dbraw/zinc/04/39/73/355043973.db2.gz AOXSKZAFSAVYKA-CYBMUJFWSA-N 1 3 281.400 -0.051 50 0 CBAAHO O=C(NC1CCN(CCO)CC1)[C@@H]1CC12CC[NH2+]CC2 ZINC000584892117 355044143 /nfs/dbraw/zinc/04/41/43/355044143.db2.gz AOXSKZAFSAVYKA-ZDUSSCGKSA-N 1 3 281.400 -0.051 50 0 CBAAHO [NH3+][C@H]1CCCCCC[C@@H]1C(=O)NCC1(O)CNC1 ZINC000888096342 584483125 /nfs/dbraw/zinc/48/31/25/584483125.db2.gz BFTHKIOGERPGBF-QWRGUYRKSA-N 1 3 255.362 -0.265 50 0 CBAAHO CC1CCN(CCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000040772626 351417941 /nfs/dbraw/zinc/41/79/41/351417941.db2.gz BRVNFWKFGGCHJQ-RYUDHWBXSA-N 1 3 255.362 -0.443 50 0 CBAAHO COCCNC1=N[C@H]2CCN(C2)C12CC[NH2+]CC2 ZINC000169676292 351996613 /nfs/dbraw/zinc/99/66/13/351996613.db2.gz JTEWBSTWIYDKIM-NSHDSACASA-N 1 3 252.362 -0.169 50 0 CBAAHO CS(=O)(=O)N[C@@H]1CCCN(CC2CC[NH2+]CC2)C1 ZINC000178957848 372840795 /nfs/dbraw/zinc/84/07/95/372840795.db2.gz OXSPDKBOYCGZPD-GFCCVEGCSA-N 1 3 275.418 0.000 50 0 CBAAHO CN1CCCN(c2cnn(C[C@H]3CC[NH2+]C3)c(=O)c2)CC1 ZINC000244724369 220237560 /nfs/dbraw/zinc/23/75/60/220237560.db2.gz MSRHISMNFICWLB-ZDUSSCGKSA-N 1 3 291.399 -0.005 50 0 CBAAHO O[C@@]1(CNCCc2nnc(-c3cccnc3)[nH]2)CC[NH2+]C1 ZINC000077407964 177264103 /nfs/dbraw/zinc/26/41/03/177264103.db2.gz WCZJPMADNUIFPX-CQSZACIVSA-N 1 3 288.355 -0.277 50 0 CBAAHO Nc1nc(CCCNC[C@@]2(O)C[NH2+]CCOC2)cs1 ZINC000077522421 177277741 /nfs/dbraw/zinc/27/77/41/177277741.db2.gz OBZGWYMMDYGILY-GFCCVEGCSA-N 1 3 286.401 -0.402 50 0 CBAAHO CN(CC(=O)N(C)[C@H]1CCN(C)C1)C1CC[NH2+]CC1 ZINC000534662641 328350354 /nfs/dbraw/zinc/35/03/54/328350354.db2.gz ZCEYJLBZXHUPGF-ZDUSSCGKSA-N 1 3 268.405 -0.167 50 0 CBAAHO C[C@@H]1CCCCN1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000237678258 352309225 /nfs/dbraw/zinc/30/92/25/352309225.db2.gz RADWFMNNHQXQGH-UTUOFQBUSA-N 1 3 255.362 -0.300 50 0 CBAAHO C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@@H](C)N1 ZINC000246672384 352335653 /nfs/dbraw/zinc/33/56/53/352335653.db2.gz FPLDUPDDMDKRTA-UPJWGTAASA-N 1 3 296.415 -0.395 50 0 CBAAHO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCC[C@@H](N2CCCC2)C1 ZINC000037824270 304394468 /nfs/dbraw/zinc/39/44/68/304394468.db2.gz IEOVCMRUMLQUTG-AGIUHOORSA-N 1 3 267.373 -0.204 50 0 CBAAHO C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CN1C1CC1 ZINC000237590495 278022749 /nfs/dbraw/zinc/02/27/49/278022749.db2.gz AKAPOVFZMYPARN-DMWPJOQESA-N 1 3 253.346 -0.549 50 0 CBAAHO [NH3+][C@H]1CN[C@H](C(=O)N2CC(N3CCCCC3)C2)C1 ZINC000067866814 295342453 /nfs/dbraw/zinc/34/24/53/295342453.db2.gz RXJBZQOFUFABLV-PWSUYJOCSA-N 1 3 252.362 -0.628 50 0 CBAAHO N[C@H]1C[NH2+][C@H](C(=O)N2CC(N3CCCCC3)C2)C1 ZINC000067866814 295342455 /nfs/dbraw/zinc/34/24/55/295342455.db2.gz RXJBZQOFUFABLV-PWSUYJOCSA-N 1 3 252.362 -0.628 50 0 CBAAHO Nc1ncc(CN2CCC3(CC2)C[NH2+]CCO3)cn1 ZINC000426428868 656169176 /nfs/dbraw/zinc/16/91/76/656169176.db2.gz HSDIJCBQTSIEDY-UHFFFAOYSA-N 1 3 263.345 -0.156 50 0 CBAAHO CN(CC(=O)NC[C@H]1COCCN(C)C1)C1CC[NH2+]CC1 ZINC000823801049 790855853 /nfs/dbraw/zinc/85/58/53/790855853.db2.gz JWKVCHKHKJWMMJ-CYBMUJFWSA-N 1 3 298.431 -0.635 50 0 CBAAHO Cc1cc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)nc(N)n1 ZINC000091625246 180209599 /nfs/dbraw/zinc/20/95/99/180209599.db2.gz AWGPYENKCYIHBM-VXGBXAGGSA-N 1 3 295.387 -0.664 50 0 CBAAHO Cc1cc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)nc(N)n1 ZINC000091625246 180209601 /nfs/dbraw/zinc/20/96/01/180209601.db2.gz AWGPYENKCYIHBM-VXGBXAGGSA-N 1 3 295.387 -0.664 50 0 CBAAHO C[NH+](C)CCCNC(=O)c1[nH]nc2c1CNCC2 ZINC000042784007 351438367 /nfs/dbraw/zinc/43/83/67/351438367.db2.gz LOUJJCIWENTESO-UHFFFAOYSA-N 1 3 251.334 -0.263 50 0 CBAAHO CC1CCN(CCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000040772632 351417756 /nfs/dbraw/zinc/41/77/56/351417756.db2.gz BRVNFWKFGGCHJQ-NEPJUHHUSA-N 1 3 255.362 -0.443 50 0 CBAAHO CC12CN3CC(C[N@H+](C1)CC3)[C@@]2(O)CN1CCOCC1 ZINC000019827271 372757741 /nfs/dbraw/zinc/75/77/41/372757741.db2.gz IISAOBKXRWBTNJ-NRXISQOPSA-N 1 3 281.400 -0.683 50 0 CBAAHO CC12CN3CC(C[N@@H+](C1)CC3)[C@@]2(O)CN1CCOCC1 ZINC000019827271 372757748 /nfs/dbraw/zinc/75/77/48/372757748.db2.gz IISAOBKXRWBTNJ-NRXISQOPSA-N 1 3 281.400 -0.683 50 0 CBAAHO CC12CN3CC(C[N@H+](C1)CC3)[C@]2(O)CN1CCOCC1 ZINC000022457836 372758155 /nfs/dbraw/zinc/75/81/55/372758155.db2.gz IISAOBKXRWBTNJ-YMAMQOFZSA-N 1 3 281.400 -0.683 50 0 CBAAHO CC12CN3CC(C[N@@H+](C1)CC3)[C@]2(O)CN1CCOCC1 ZINC000022457836 372758162 /nfs/dbraw/zinc/75/81/62/372758162.db2.gz IISAOBKXRWBTNJ-YMAMQOFZSA-N 1 3 281.400 -0.683 50 0 CBAAHO O=C(CN1CCNCC1)N1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000071315540 176121561 /nfs/dbraw/zinc/12/15/61/176121561.db2.gz FITADOHBOMXRPP-AWEZNQCLSA-N 1 3 266.389 -0.506 50 0 CBAAHO CN(CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O)C1CCCC1 ZINC000534577352 328310480 /nfs/dbraw/zinc/31/04/80/328310480.db2.gz BPHNRNSMJUZWPY-VXGBXAGGSA-N 1 3 255.362 -0.300 50 0 CBAAHO O=C(C1CC[NH2+]CC1)N1C[C@H](O)[C@@H](N2CCCC2)C1 ZINC000828896823 790897582 /nfs/dbraw/zinc/89/75/82/790897582.db2.gz ZSQAMURPFOFKKO-STQMWFEESA-N 1 3 267.373 -0.347 50 0 CBAAHO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC[C@H](N2CCCC2)C1 ZINC000226943479 352254761 /nfs/dbraw/zinc/25/47/61/352254761.db2.gz IEOVCMRUMLQUTG-XQQFMLRXSA-N 1 3 267.373 -0.204 50 0 CBAAHO C[C@@H]1C[C@H](NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)CN1C1CC1 ZINC000299741736 352728132 /nfs/dbraw/zinc/72/81/32/352728132.db2.gz AKAPOVFZMYPARN-RBLKWDMZSA-N 1 3 253.346 -0.549 50 0 CBAAHO CN1CCCN(CC(=O)N2CC[C@H]([NH+](C)C)[C@@H](O)C2)CC1 ZINC000584903771 355045585 /nfs/dbraw/zinc/04/55/85/355045585.db2.gz SVIMQTGINOLEJM-KBPBESRZSA-N 1 3 298.431 -0.853 50 0 CBAAHO CC1CCN(CCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000040772629 372760125 /nfs/dbraw/zinc/76/01/25/372760125.db2.gz BRVNFWKFGGCHJQ-NWDGAFQWSA-N 1 3 255.362 -0.443 50 0 CBAAHO [NH3+][C@@H]1CCCCCC[C@@H]1C(=O)NCC1(O)CNC1 ZINC000888096343 584483057 /nfs/dbraw/zinc/48/30/57/584483057.db2.gz BFTHKIOGERPGBF-WDEREUQCSA-N 1 3 255.362 -0.265 50 0 CBAAHO [NH3+][C@H]1CCCCCC[C@H]1C(=O)NCC1(O)CNC1 ZINC000888096341 584483065 /nfs/dbraw/zinc/48/30/65/584483065.db2.gz BFTHKIOGERPGBF-MNOVXSKESA-N 1 3 255.362 -0.265 50 0 CBAAHO O=C(NCC1(O)CNC1)[C@@H]1C[C@H]2CCCC[C@H]2[NH2+]1 ZINC000888096349 584483134 /nfs/dbraw/zinc/48/31/34/584483134.db2.gz BUQVCJKJRBPZIX-MXWKQRLJSA-N 1 3 253.346 -0.642 50 0 CBAAHO CN1CCC([NH2+][C@H]2COC[C@@H]2N2CCN(C)CC2)CC1 ZINC000823765059 790850318 /nfs/dbraw/zinc/85/03/18/790850318.db2.gz SADIYXFAGUSBQT-GJZGRUSLSA-N 1 3 282.432 -0.315 50 0 CBAAHO CN1CCN([C@H]2COC[C@@H]2NC2CC[NH+](C)CC2)CC1 ZINC000823765059 790850328 /nfs/dbraw/zinc/85/03/28/790850328.db2.gz SADIYXFAGUSBQT-GJZGRUSLSA-N 1 3 282.432 -0.315 50 0 CBAAHO Cc1c[nH+]ccc1NCCNC(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000828116129 790875595 /nfs/dbraw/zinc/87/55/95/790875595.db2.gz HDXVMFJUHNFOAU-LBPRGKRZSA-N 1 3 288.355 -0.367 50 0 CBAAHO CC(C)CN1CCN(C(=O)CC[NH3+])C[C@H]1CCO ZINC001506409150 921577871 /nfs/dbraw/zinc/57/78/71/921577871.db2.gz GCUHIDXCWDCVBQ-GFCCVEGCSA-N 1 3 257.378 -0.114 50 0 CBAAHO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CN(C)C1CCCC1 ZINC000067491419 351608531 /nfs/dbraw/zinc/60/85/31/351608531.db2.gz RLZOZNQQXDMJSZ-YPMHNXCESA-N 1 3 296.415 -0.075 50 0 CBAAHO C[C@@H]1CCCCN1CCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299751615 352729127 /nfs/dbraw/zinc/72/91/27/352729127.db2.gz RADWFMNNHQXQGH-GRYCIOLGSA-N 1 3 255.362 -0.300 50 0 CBAAHO CCN(CC)CC(=O)NCC1(O)CC[NH+](C)CC1 ZINC000337430243 353082334 /nfs/dbraw/zinc/08/23/34/353082334.db2.gz AXAPCJIFYIDHHV-UHFFFAOYSA-N 1 3 257.378 -0.099 50 0 CBAAHO C[C@@H]1CCCCN1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299751617 200858833 /nfs/dbraw/zinc/85/88/33/200858833.db2.gz RADWFMNNHQXQGH-WOPDTQHZSA-N 1 3 255.362 -0.300 50 0 CBAAHO CC1CCN(CCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000040772635 372758885 /nfs/dbraw/zinc/75/88/85/372758885.db2.gz BRVNFWKFGGCHJQ-VXGBXAGGSA-N 1 3 255.362 -0.443 50 0 CBAAHO NC(=[NH2+])N1CCC(C(N)=O)(N2CCCCC2)CC1 ZINC000004182708 295006252 /nfs/dbraw/zinc/00/62/52/295006252.db2.gz UKMQXMNUGDHYMX-UHFFFAOYSA-N 1 3 253.350 -0.314 50 0 CBAAHO Cc1ncc2c(c1CNC[C@@]1(O)CC[NH2+]C1)CCNC2 ZINC000077457185 279158081 /nfs/dbraw/zinc/15/80/81/279158081.db2.gz GSXXGNSAOMOTBK-OAHLLOKOSA-N 1 3 276.384 -0.150 50 0 CBAAHO COCCN1CCC(C(=O)N2CC[C@H]([NH3+])C2)CC1 ZINC000534587446 328316102 /nfs/dbraw/zinc/31/61/02/328316102.db2.gz HBDZSBGSMLFFOZ-LBPRGKRZSA-N 1 3 255.362 -0.096 50 0 CBAAHO [NH3+]C[C@@H]1CN(S(=O)(=O)C2CNC2)C[C@H]1c1ccccc1 ZINC000864094142 583873954 /nfs/dbraw/zinc/87/39/54/583873954.db2.gz HQGSVEWDZRCGJB-OCCSQVGLSA-N 1 3 295.408 -0.038 50 0 CBAAHO CN(C)CCNC(=O)[C@H]1C[NH2+]CC12CCOCC2 ZINC000257186596 352385575 /nfs/dbraw/zinc/38/55/75/352385575.db2.gz KPDWUXVSXXHIKY-LLVKDONJSA-N 1 3 255.362 -0.320 50 0 CBAAHO C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H](O)C[NH2+]2)CN1C1CC1 ZINC000299741735 352728095 /nfs/dbraw/zinc/72/80/95/352728095.db2.gz AKAPOVFZMYPARN-QCZKYFFMSA-N 1 3 253.346 -0.549 50 0 CBAAHO CN1CCC(O)(C(=O)NC[C@H]2CCC[N@H+](C)C2)CC1 ZINC000584888797 355042609 /nfs/dbraw/zinc/04/26/09/355042609.db2.gz SCKWVBXWMWVXNX-GFCCVEGCSA-N 1 3 269.389 -0.099 50 0 CBAAHO CN1CCC(O)(C(=O)NC[C@H]2CCC[N@@H+](C)C2)CC1 ZINC000584888797 355042611 /nfs/dbraw/zinc/04/26/11/355042611.db2.gz SCKWVBXWMWVXNX-GFCCVEGCSA-N 1 3 269.389 -0.099 50 0 CBAAHO Nc1nc(CCCNC[C@]2(O)C[NH2+]CCOC2)cs1 ZINC000077522416 177277816 /nfs/dbraw/zinc/27/78/16/177277816.db2.gz OBZGWYMMDYGILY-LBPRGKRZSA-N 1 3 286.401 -0.402 50 0 CBAAHO [NH3+]CCC(=O)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000026476609 303371952 /nfs/dbraw/zinc/37/19/52/303371952.db2.gz ZSXXHJYNXRNDHB-UHFFFAOYSA-N 1 3 263.345 -0.278 50 0 CBAAHO CN1CCCN(CC(=O)N2C[C@H]3[C@H](C[NH+](C)C)[C@H]3C2)CC1 ZINC000823701082 790848031 /nfs/dbraw/zinc/84/80/31/790848031.db2.gz KDYLOMPTQNJJEZ-QKDCVEJESA-N 1 3 294.443 -0.110 50 0 CBAAHO CN1CCOC[C@@H](CNC(=O)C2CC[NH2+]CC2)C1 ZINC000823801384 790855153 /nfs/dbraw/zinc/85/51/53/790855153.db2.gz YIAMILPPBXCJKY-NSHDSACASA-N 1 3 255.362 -0.320 50 0 CBAAHO CC(C)N1CCCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC001506401414 921574762 /nfs/dbraw/zinc/57/47/62/921574762.db2.gz ZYWAOUVJQJGODX-NEPJUHHUSA-N 1 3 255.362 -0.348 50 0 CBAAHO CC(C)CN1CCN(C(=O)CC[NH3+])C[C@@H]1CCO ZINC001506409180 921577548 /nfs/dbraw/zinc/57/75/48/921577548.db2.gz GCUHIDXCWDCVBQ-LBPRGKRZSA-N 1 3 257.378 -0.114 50 0 CBAAHO C[N@@H+]1CCC2(C1)CCN(C(=O)CN1CCNCC1)CC2 ZINC000065394703 351589393 /nfs/dbraw/zinc/58/93/93/351589393.db2.gz MDBFZMFYYFEVLD-UHFFFAOYSA-N 1 3 280.416 -0.164 50 0 CBAAHO C[N@H+]1CCC2(C1)CCN(C(=O)CN1CCNCC1)CC2 ZINC000065394703 351589397 /nfs/dbraw/zinc/58/93/97/351589397.db2.gz MDBFZMFYYFEVLD-UHFFFAOYSA-N 1 3 280.416 -0.164 50 0 CBAAHO C[C@H](O)C[NH+]1CCC(CNCC(=O)N2CCC2)CC1 ZINC000069569174 351630440 /nfs/dbraw/zinc/63/04/40/351630440.db2.gz YKULFRCQZISZSS-LBPRGKRZSA-N 1 3 269.389 -0.099 50 0 CBAAHO C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@H](C)N1 ZINC000153731646 372804697 /nfs/dbraw/zinc/80/46/97/372804697.db2.gz FPLDUPDDMDKRTA-FRRDWIJNSA-N 1 3 296.415 -0.395 50 0 CBAAHO O=C(NCC1(O)CNC1)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1 ZINC000888096350 584483061 /nfs/dbraw/zinc/48/30/61/584483061.db2.gz BUQVCJKJRBPZIX-VWYCJHECSA-N 1 3 253.346 -0.642 50 0 CBAAHO CN(CC(=O)NC[C@@H]1COCCN(C)C1)C1CC[NH2+]CC1 ZINC000823801050 790853656 /nfs/dbraw/zinc/85/36/56/790853656.db2.gz JWKVCHKHKJWMMJ-ZDUSSCGKSA-N 1 3 298.431 -0.635 50 0 CBAAHO N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004556737 351321321 /nfs/dbraw/zinc/32/13/21/351321321.db2.gz NVGBPTNZLWRQSY-ZJUUUORDSA-N 1 3 274.365 -0.859 50 0 endogenous,in-man CBAAHO CC(C)[C@@H](NC(=O)C1(N)CC1)c1nnc2n1CC[NH2+]CC2 ZINC000067894369 351612930 /nfs/dbraw/zinc/61/29/30/351612930.db2.gz UXTJNFBJQVUDLK-LLVKDONJSA-N 1 3 292.387 -0.272 50 0 CBAAHO CN1CCN=C1C(C1=NCCN1C)C1=[NH+]CCN1C ZINC000068604445 351620771 /nfs/dbraw/zinc/62/07/71/351620771.db2.gz OIAVEQASHHZIOS-UHFFFAOYSA-N 1 3 262.361 -0.366 50 0 CBAAHO C[C@@H](O)C[NH+]1CCC(CNCC(=O)N2CCC2)CC1 ZINC000069569176 351630566 /nfs/dbraw/zinc/63/05/66/351630566.db2.gz YKULFRCQZISZSS-GFCCVEGCSA-N 1 3 269.389 -0.099 50 0 CBAAHO C[C@@H]1CCCCN1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299751616 352729041 /nfs/dbraw/zinc/72/90/41/352729041.db2.gz RADWFMNNHQXQGH-IJLUTSLNSA-N 1 3 255.362 -0.300 50 0 CBAAHO CS(=O)(=O)N[C@H]1CCCN(CC2CC[NH2+]CC2)C1 ZINC000178957857 372841092 /nfs/dbraw/zinc/84/10/92/372841092.db2.gz OXSPDKBOYCGZPD-LBPRGKRZSA-N 1 3 275.418 0.000 50 0 CBAAHO CC(C)[N@@H+]1CC[C@H](CNC(=O)CN2CCNCC2)C1 ZINC000044364699 175167723 /nfs/dbraw/zinc/16/77/23/175167723.db2.gz BYEQUQPJAILLKG-CYBMUJFWSA-N 1 3 268.405 -0.262 50 0 CBAAHO CC(C)[N@H+]1CC[C@H](CNC(=O)CN2CCNCC2)C1 ZINC000044364699 175167725 /nfs/dbraw/zinc/16/77/25/175167725.db2.gz BYEQUQPJAILLKG-CYBMUJFWSA-N 1 3 268.405 -0.262 50 0 CBAAHO Cc1c[nH]c(CN(C)C(=O)C23CNCC2C[NH2+]C3)n1 ZINC000067982095 526001645 /nfs/dbraw/zinc/00/16/45/526001645.db2.gz XVZQEYRLZGDKMS-UHFFFAOYSA-N 1 3 263.345 -0.514 50 0 CBAAHO CN(C)[C@H]1CN(C(=O)C2(C)CC[NH+](C)CC2)C[C@@H]1O ZINC000823759540 790851073 /nfs/dbraw/zinc/85/10/73/790851073.db2.gz RSYBZQBAZBXXHO-RYUDHWBXSA-N 1 3 269.389 -0.148 50 0 CBAAHO N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000004556738 351321326 /nfs/dbraw/zinc/32/13/26/351321326.db2.gz NVGBPTNZLWRQSY-VHSXEESVSA-N 1 3 274.365 -0.859 50 0 endogenous,in-man CBAAHO CN(C)CCNC(=O)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000065470460 351591714 /nfs/dbraw/zinc/59/17/14/351591714.db2.gz BJAXEIKPLKRPQI-NSHDSACASA-N 1 3 280.376 -0.431 50 0 CBAAHO CN1CCC(O)(C(=O)NC[C@@H]2CCC[N@H+](C)C2)CC1 ZINC000584888798 355042782 /nfs/dbraw/zinc/04/27/82/355042782.db2.gz SCKWVBXWMWVXNX-LBPRGKRZSA-N 1 3 269.389 -0.099 50 0 CBAAHO CN1CCC(O)(C(=O)NC[C@@H]2CCC[N@@H+](C)C2)CC1 ZINC000584888798 355042784 /nfs/dbraw/zinc/04/27/84/355042784.db2.gz SCKWVBXWMWVXNX-LBPRGKRZSA-N 1 3 269.389 -0.099 50 0 CBAAHO [NH3+]C[C@]1(O)C2CN3CC1(c1ccccc1)CN(C2)CC3 ZINC000022034951 372757517 /nfs/dbraw/zinc/75/75/17/372757517.db2.gz NVWYIFXXNZSWJO-GPANFISMSA-N 1 3 273.380 -0.125 50 0 CBAAHO O=C(NCCCc1ccccn1)C12CNCC1C[NH2+]C2 ZINC000096166453 351773090 /nfs/dbraw/zinc/77/30/90/351773090.db2.gz NLOYSVTVDBRLSI-UHFFFAOYSA-N 1 3 274.368 -0.061 50 0 CBAAHO CC[C@H]([NH3+])C(=O)N(C)CCCN1CCN(C)CC1 ZINC000195554249 352227503 /nfs/dbraw/zinc/22/75/03/352227503.db2.gz ZZTMQLPHHGQLQI-LBPRGKRZSA-N 1 3 256.394 -0.180 50 0 CBAAHO Cc1ncc2c(c1CNC[C@]1(O)CC[NH2+]C1)CCNC2 ZINC000077457184 279158158 /nfs/dbraw/zinc/15/81/58/279158158.db2.gz GSXXGNSAOMOTBK-HNNXBMFYSA-N 1 3 276.384 -0.150 50 0 CBAAHO N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000004556739 303376240 /nfs/dbraw/zinc/37/62/40/303376240.db2.gz NVGBPTNZLWRQSY-NXEZZACHSA-N 1 3 274.365 -0.859 50 0 endogenous,in-man CBAAHO O=C(NCC1(O)CNC1)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000888096348 584483114 /nfs/dbraw/zinc/48/31/14/584483114.db2.gz BUQVCJKJRBPZIX-DCAQKATOSA-N 1 3 253.346 -0.642 50 0 CBAAHO O=C1NCCN1CC[NH2+]C[C@]1(O)CCCN2CCCC[C@@H]21 ZINC000063848898 790345237 /nfs/dbraw/zinc/34/52/37/790345237.db2.gz DQCYJWNWGZOLOX-UKRRQHHQSA-N 1 3 296.415 -0.019 50 0 CBAAHO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CN(C)C1CCCC1 ZINC000067739980 351610407 /nfs/dbraw/zinc/61/04/07/351610407.db2.gz RLZOZNQQXDMJSZ-AAEUAGOBSA-N 1 3 296.415 -0.075 50 0 CBAAHO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)C3(N)CC3)CC[C@H]21 ZINC000072454796 351647164 /nfs/dbraw/zinc/64/71/64/351647164.db2.gz FQRXCFZSKKGNEZ-NWDGAFQWSA-N 1 3 294.399 -0.463 50 0 CBAAHO CN(C)CCNC(=O)[C@@H]1C[NH2+]CC12CCOCC2 ZINC000257186598 352385264 /nfs/dbraw/zinc/38/52/64/352385264.db2.gz KPDWUXVSXXHIKY-NSHDSACASA-N 1 3 255.362 -0.320 50 0 CBAAHO CN1CCCN(CC(=O)NCC2(O)CC[NH+](C)CC2)CC1 ZINC000584895418 355044045 /nfs/dbraw/zinc/04/40/45/355044045.db2.gz OXFUJANMPMRTDI-UHFFFAOYSA-N 1 3 298.431 -0.803 50 0 CBAAHO CN1CCCN(c2cnn(C[C@@H]3CC[NH2+]C3)c(=O)c2)CC1 ZINC000020535832 171241175 /nfs/dbraw/zinc/24/11/75/171241175.db2.gz MSRHISMNFICWLB-CYBMUJFWSA-N 1 3 291.399 -0.005 50 0 CBAAHO COCCN1CCC(C(=O)N2CC[C@@H]([NH3+])C2)CC1 ZINC000534587444 328316137 /nfs/dbraw/zinc/31/61/37/328316137.db2.gz HBDZSBGSMLFFOZ-GFCCVEGCSA-N 1 3 255.362 -0.096 50 0 CBAAHO CN(CC(=O)N(C)[C@@H]1CCN(C)C1)C1CC[NH2+]CC1 ZINC000534662640 328350298 /nfs/dbraw/zinc/35/02/98/328350298.db2.gz ZCEYJLBZXHUPGF-CYBMUJFWSA-N 1 3 268.405 -0.167 50 0 CBAAHO