smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CC[NH+](CCCS(=O)(=O)N(C)C)CC2)nc(N)[nH+]1 ZINC000243919589 243033505 /nfs/dbraw/zinc/03/35/05/243033505.db2.gz BPJQLSFDNODUEK-UHFFFAOYSA-N 2 2 342.469 -0.229 50 0 EBAALP Nc1nc(N2CCN(C(=O)c3nc[nH]n3)CC2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244652071 243049274 /nfs/dbraw/zinc/04/92/74/243049274.db2.gz GZFIMYOYKYHOCM-AOOOYVTPSA-N 2 2 343.395 -0.656 50 0 EBAALP C[NH+]1CCC2(CC1)CN(C(=O)C[C@@H]1NC(=O)NC1=O)CCC[N@@H+]2C ZINC000071315554 203091635 /nfs/dbraw/zinc/09/16/35/203091635.db2.gz WNNJIQRUUOZWCC-LBPRGKRZSA-N 2 2 337.424 -0.787 50 0 EBAALP C[NH+]1CCC2(CC1)CN(C(=O)C[C@@H]1NC(=O)NC1=O)CCC[N@H+]2C ZINC000071315554 203091638 /nfs/dbraw/zinc/09/16/38/203091638.db2.gz WNNJIQRUUOZWCC-LBPRGKRZSA-N 2 2 337.424 -0.787 50 0 EBAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000072436645 203224003 /nfs/dbraw/zinc/22/40/03/203224003.db2.gz AUAHXKVRZQFFBL-LBPRGKRZSA-N 2 2 336.440 -0.564 50 0 EBAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000072436645 203224006 /nfs/dbraw/zinc/22/40/06/203224006.db2.gz AUAHXKVRZQFFBL-LBPRGKRZSA-N 2 2 336.440 -0.564 50 0 EBAALP C[NH+]1CCN(c2cc(N3CC[C@@]4(C3)CCCNC4=O)[nH+]c(N)n2)CC1 ZINC000092002700 376449232 /nfs/dbraw/zinc/44/92/32/376449232.db2.gz AISIOMMMQHGVPU-QGZVFWFLSA-N 2 2 345.451 -0.083 50 0 EBAALP COCCC[N@@H+]1CC[C@@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000824390229 1127727855 /nfs/dbraw/zinc/72/78/55/1127727855.db2.gz XKVSCMBCKXNDQS-AWEZNQCLSA-N 2 2 334.486 -0.573 50 0 EBAALP COCCC[N@H+]1CC[C@@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000824390229 1127727856 /nfs/dbraw/zinc/72/78/56/1127727856.db2.gz XKVSCMBCKXNDQS-AWEZNQCLSA-N 2 2 334.486 -0.573 50 0 EBAALP C[NH+]1CCN([PH+](N2CC[NH+](C)CC2)N2CC[NH+](C)CC2)CC1 ZINC000095100082 282958281 /nfs/dbraw/zinc/95/82/81/282958281.db2.gz VCQVIFAEXZABCN-UHFFFAOYSA-N 4 2 328.445 -0.045 50 0 EBAALP CS(=O)(=O)NC1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000220244951 241435731 /nfs/dbraw/zinc/43/57/31/241435731.db2.gz ISLKHLNMRPIQBV-UHFFFAOYSA-N 2 2 340.453 -0.219 50 0 EBAALP [NH3+]C1(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCN(c4ccccn4)CC3)C2)CCC1 ZINC000071749793 203106957 /nfs/dbraw/zinc/10/69/57/203106957.db2.gz XPWUQUOHPKYAQP-GJZGRUSLSA-N 2 2 345.447 -0.343 50 0 EBAALP C[NH+](C)CC(=O)N1CCN(c2cc(N3CCC[C@@H]3CO)nc[nH+]2)CC1 ZINC000072276098 203189329 /nfs/dbraw/zinc/18/93/29/203189329.db2.gz HRMGSXYHMXMTHG-CQSZACIVSA-N 2 2 348.451 -0.352 50 0 EBAALP C[NH+](C)CC(=O)N1CCN(c2cc(N3CCC[C@@H]3CO)[nH+]cn2)CC1 ZINC000072276098 203189332 /nfs/dbraw/zinc/18/93/32/203189332.db2.gz HRMGSXYHMXMTHG-CQSZACIVSA-N 2 2 348.451 -0.352 50 0 EBAALP CCN1C(=O)NC(=O)C12CC[NH+](Cc1cc3n(n1)CC[NH2+]C3)CC2 ZINC000072168009 203180424 /nfs/dbraw/zinc/18/04/24/203180424.db2.gz ONWUUSLNJBBYSV-UHFFFAOYSA-N 2 2 332.408 -0.107 50 0 EBAALP C[N@@H+]1CCCN(C(=O)C[C@H]2COCCN2C(=O)Cn2cc[nH+]c2)CC1 ZINC000072407333 203216268 /nfs/dbraw/zinc/21/62/68/203216268.db2.gz WZBNYXDDLHPOHX-HNNXBMFYSA-N 2 2 349.435 -0.335 50 0 EBAALP C[N@H+]1CCCN(C(=O)C[C@H]2COCCN2C(=O)Cn2cc[nH+]c2)CC1 ZINC000072407333 203216270 /nfs/dbraw/zinc/21/62/70/203216270.db2.gz WZBNYXDDLHPOHX-HNNXBMFYSA-N 2 2 349.435 -0.335 50 0 EBAALP C[NH+](C)CCOc1ccccc1C[N@@H+]1CCN2C(=O)CNC(=O)[C@@H]2C1 ZINC000065408041 376224312 /nfs/dbraw/zinc/22/43/12/376224312.db2.gz PLBQBUJZWMEGHY-HNNXBMFYSA-N 2 2 346.431 -0.230 50 0 EBAALP C[NH+](C)CCOc1ccccc1C[N@H+]1CCN2C(=O)CNC(=O)[C@@H]2C1 ZINC000065408041 376224324 /nfs/dbraw/zinc/22/43/24/376224324.db2.gz PLBQBUJZWMEGHY-HNNXBMFYSA-N 2 2 346.431 -0.230 50 0 EBAALP COCC[N@H+](C)CCN1C[C@H](Nc2[nH+]cnc3c2cnn3C)CC1=O ZINC000521398586 419964202 /nfs/dbraw/zinc/96/42/02/419964202.db2.gz RYJXXOYBCGGDLS-GFCCVEGCSA-N 2 2 347.423 -0.046 50 0 EBAALP COCC[N@@H+](C)CCN1C[C@H](Nc2[nH+]cnc3c2cnn3C)CC1=O ZINC000521398586 419964207 /nfs/dbraw/zinc/96/42/07/419964207.db2.gz RYJXXOYBCGGDLS-GFCCVEGCSA-N 2 2 347.423 -0.046 50 0 EBAALP CCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@H](C)N2CC[NH+](C)CC2)CC1 ZINC000071882238 203135316 /nfs/dbraw/zinc/13/53/16/203135316.db2.gz GVPZMYHPAKDPPE-HOTGVXAUSA-N 2 2 342.484 -0.836 50 0 EBAALP O=C(C[NH2+][C@H]1CCc2ncnn2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000069947363 376020614 /nfs/dbraw/zinc/02/06/14/376020614.db2.gz BAQPJFDCNVEEBW-AWEZNQCLSA-N 2 2 341.419 -0.074 50 0 EBAALP CC[NH+]1CCC(NC(=O)C[N@@H+]2CCC[C@@H](NS(C)(=O)=O)C2)CC1 ZINC000058394030 376181733 /nfs/dbraw/zinc/18/17/33/376181733.db2.gz WQGCLQZYGDLRQB-CQSZACIVSA-N 2 2 346.497 -0.400 50 0 EBAALP CC[NH+]1CCC(NC(=O)C[N@H+]2CCC[C@@H](NS(C)(=O)=O)C2)CC1 ZINC000058394030 376181736 /nfs/dbraw/zinc/18/17/36/376181736.db2.gz WQGCLQZYGDLRQB-CQSZACIVSA-N 2 2 346.497 -0.400 50 0 EBAALP C[NH+]1CCC2(CC1)CN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)CCC[N@@H+]2C ZINC000067673240 376248804 /nfs/dbraw/zinc/24/88/04/376248804.db2.gz JZIDKASICUMCTN-UHFFFAOYSA-N 2 2 349.435 -0.766 50 0 EBAALP C[NH+]1CCC2(CC1)CN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)CCC[N@H+]2C ZINC000067673240 376248808 /nfs/dbraw/zinc/24/88/08/376248808.db2.gz JZIDKASICUMCTN-UHFFFAOYSA-N 2 2 349.435 -0.766 50 0 EBAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)CC1 ZINC000091620878 376445128 /nfs/dbraw/zinc/44/51/28/376445128.db2.gz RSRPVZJXSWTOHH-CQSZACIVSA-N 2 2 348.451 -0.738 50 0 EBAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)CC1 ZINC000091620878 376445135 /nfs/dbraw/zinc/44/51/35/376445135.db2.gz RSRPVZJXSWTOHH-CQSZACIVSA-N 2 2 348.451 -0.738 50 0 EBAALP O=C(NCc1[nH]cc[nH+]1)[C@@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000091807769 376446703 /nfs/dbraw/zinc/44/67/03/376446703.db2.gz PEZXHYXBOOAMFX-CQSZACIVSA-N 2 2 349.435 -0.013 50 0 EBAALP CN1CC[NH+](C[C@@H]2CN(C(=O)CCn3cc[nH+]c3)C[C@@H]2CO)CC1 ZINC000091452045 218007818 /nfs/dbraw/zinc/00/78/18/218007818.db2.gz XOURFURZEHSWJQ-HZPDHXFCSA-N 2 2 335.452 -0.413 50 0 EBAALP C[NH+]1CCN(C[C@@H]2CN(C(=O)CCn3cc[nH+]c3)C[C@@H]2CO)CC1 ZINC000091452045 218007820 /nfs/dbraw/zinc/00/78/20/218007820.db2.gz XOURFURZEHSWJQ-HZPDHXFCSA-N 2 2 335.452 -0.413 50 0 EBAALP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH+]2CCC3(C2)OCCO3)C1 ZINC000065539318 379105951 /nfs/dbraw/zinc/10/59/51/379105951.db2.gz UWNUFKJOEGFGGY-OAHLLOKOSA-N 2 2 341.452 -0.092 50 0 EBAALP CC(C)C[N@H+]1CCO[C@H](CNC(=O)C[NH+]2CCC3(C2)OCCO3)C1 ZINC000065539318 379105957 /nfs/dbraw/zinc/10/59/57/379105957.db2.gz UWNUFKJOEGFGGY-OAHLLOKOSA-N 2 2 341.452 -0.092 50 0 EBAALP CC(C)C[NH+]1CCO[C@H](CNC(=O)C[N@@H+]2CCC3(C2)OCCO3)C1 ZINC000065539318 379105967 /nfs/dbraw/zinc/10/59/67/379105967.db2.gz UWNUFKJOEGFGGY-OAHLLOKOSA-N 2 2 341.452 -0.092 50 0 EBAALP CC(C)C[NH+]1CCO[C@H](CNC(=O)C[N@H+]2CCC3(C2)OCCO3)C1 ZINC000065539318 379105979 /nfs/dbraw/zinc/10/59/79/379105979.db2.gz UWNUFKJOEGFGGY-OAHLLOKOSA-N 2 2 341.452 -0.092 50 0 EBAALP COCC(=O)N1CCCN(c2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000244605549 243044077 /nfs/dbraw/zinc/04/40/77/243044077.db2.gz FARQJNODQLAMOF-TXEJJXNPSA-N 2 2 334.424 -0.051 50 0 EBAALP COCCn1c(C[NH+]2CCC(O)(CO)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244673854 243054621 /nfs/dbraw/zinc/05/46/21/243054621.db2.gz HWUAZOQNKQJVBA-BETUJISGSA-N 2 2 339.440 -0.552 50 0 EBAALP O=C(CC[NH+]1CCN(C(=O)C[NH+]2CCCC2)CC1)N1CCOCC1 ZINC000069621229 203027833 /nfs/dbraw/zinc/02/78/33/203027833.db2.gz YURWDLFBIFJOFP-UHFFFAOYSA-N 2 2 338.452 -0.525 50 0 EBAALP CC(C)(C)[C@H](O)C[NH+]1CCN(C[C@@H](O)C[NH+]2CCOCC2)CC1 ZINC000069627988 203029678 /nfs/dbraw/zinc/02/96/78/203029678.db2.gz IHJGOEZEMOGULE-HZPDHXFCSA-N 2 2 329.485 -0.296 50 0 EBAALP CC(C)[C@H](C(=O)N1CC[NH+](CCN2C(=O)CCC2=O)CC1)[NH+](C)C ZINC000071896038 203141558 /nfs/dbraw/zinc/14/15/58/203141558.db2.gz QUGGRGPAXUOGJG-MRXNPFEDSA-N 2 2 338.452 -0.134 50 0 EBAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 ZINC000067804369 376250939 /nfs/dbraw/zinc/25/09/39/376250939.db2.gz IRCHMEJRXHEUJQ-OCCSQVGLSA-N 2 2 338.433 -0.791 50 0 EBAALP C[N@H+](CC(=O)N1CC[NH+](CCO)C[C@H](O)C1)Cc1ccccc1F ZINC000097823003 376524237 /nfs/dbraw/zinc/52/42/37/376524237.db2.gz RWFMMZGXKZGRRR-HNNXBMFYSA-N 2 2 339.411 -0.245 50 0 EBAALP C[N@@H+](CC(=O)N1CC[NH+](CCO)C[C@H](O)C1)Cc1ccccc1F ZINC000097823003 376524242 /nfs/dbraw/zinc/52/42/42/376524242.db2.gz RWFMMZGXKZGRRR-HNNXBMFYSA-N 2 2 339.411 -0.245 50 0 EBAALP C[NH+](CC(=O)N1CC[N@H+](CCO)C[C@H](O)C1)Cc1ccccc1F ZINC000097823003 376524248 /nfs/dbraw/zinc/52/42/48/376524248.db2.gz RWFMMZGXKZGRRR-HNNXBMFYSA-N 2 2 339.411 -0.245 50 0 EBAALP C[NH+](CC(=O)N1CC[N@@H+](CCO)C[C@H](O)C1)Cc1ccccc1F ZINC000097823003 376524254 /nfs/dbraw/zinc/52/42/54/376524254.db2.gz RWFMMZGXKZGRRR-HNNXBMFYSA-N 2 2 339.411 -0.245 50 0 EBAALP C[N@@H+]1CCCC[C@@H]1CN1CCN(C[C@H](O)C[NH+]2CCOCC2)CC1 ZINC000096407750 379540742 /nfs/dbraw/zinc/54/07/42/379540742.db2.gz XQQDHCHRNBNGLH-MSOLQXFVSA-N 2 2 340.512 -0.219 50 0 EBAALP C[N@H+]1CCCC[C@@H]1CN1CCN(C[C@H](O)C[NH+]2CCOCC2)CC1 ZINC000096407750 379540753 /nfs/dbraw/zinc/54/07/53/379540753.db2.gz XQQDHCHRNBNGLH-MSOLQXFVSA-N 2 2 340.512 -0.219 50 0 EBAALP C[C@@H]1CN(C[C@H]2C[N@H+](C)CCO2)CC[NH+]1C[C@@H](O)Cn1cccn1 ZINC000252671177 380667839 /nfs/dbraw/zinc/66/78/39/380667839.db2.gz MXECFHCUNSEZGH-BRWVUGGUSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@H]2C[N@@H+](C)CCO2)CC[NH+]1C[C@@H](O)Cn1cccn1 ZINC000252671177 380667849 /nfs/dbraw/zinc/66/78/49/380667849.db2.gz MXECFHCUNSEZGH-BRWVUGGUSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@H]2C[NH+](C)CCO2)CC[N@@H+]1C[C@@H](O)Cn1cccn1 ZINC000252671177 380667854 /nfs/dbraw/zinc/66/78/54/380667854.db2.gz MXECFHCUNSEZGH-BRWVUGGUSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@H]2C[NH+](C)CCO2)CC[N@H+]1C[C@@H](O)Cn1cccn1 ZINC000252671177 380667857 /nfs/dbraw/zinc/66/78/57/380667857.db2.gz MXECFHCUNSEZGH-BRWVUGGUSA-N 2 2 337.468 -0.419 50 0 EBAALP C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCCCC[NH+]1CCOCC1 ZINC000011815893 649932412 /nfs/dbraw/zinc/93/24/12/649932412.db2.gz QORUSEMZIGAABV-AWEZNQCLSA-N 2 2 326.441 -0.575 50 0 EBAALP C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCCCC[NH+]1CCOCC1 ZINC000011815893 649932414 /nfs/dbraw/zinc/93/24/14/649932414.db2.gz QORUSEMZIGAABV-AWEZNQCLSA-N 2 2 326.441 -0.575 50 0 EBAALP CC[N@@H+]1CCO[C@@H](CN2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)C1 ZINC000229556411 201044216 /nfs/dbraw/zinc/04/42/16/201044216.db2.gz OYHITSLXOVMFNQ-IAGOWNOFSA-N 2 2 337.468 -0.418 50 0 EBAALP CC[N@H+]1CCO[C@@H](CN2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)C1 ZINC000229556411 201044221 /nfs/dbraw/zinc/04/42/21/201044221.db2.gz OYHITSLXOVMFNQ-IAGOWNOFSA-N 2 2 337.468 -0.418 50 0 EBAALP CC(C)OC[C@H](O)C[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000071279683 203088529 /nfs/dbraw/zinc/08/85/29/203088529.db2.gz HLJWBYMYOLTPFB-MRXNPFEDSA-N 2 2 342.484 -0.836 50 0 EBAALP Cc1cc(=O)n(CC[NH+]2CCN(c3cc(C)[nH+]c(N)n3)CC2)c(=O)[nH]1 ZINC000253536695 244012695 /nfs/dbraw/zinc/01/26/95/244012695.db2.gz LDANJWSHCPZHBH-UHFFFAOYSA-N 2 2 345.407 -0.240 50 0 EBAALP Nc1nc(N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)cc(N2CCOCC2)[nH+]1 ZINC000065407310 376224972 /nfs/dbraw/zinc/22/49/72/376224972.db2.gz 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C[C@@H]1CN(C[C@@H]2C[N@H+](C)CCO2)CC[NH+]1C[C@@H](O)Cn1cccn1 ZINC000229556927 242179096 /nfs/dbraw/zinc/17/90/96/242179096.db2.gz MXECFHCUNSEZGH-ZACQAIPSSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@@H]2C[N@@H+](C)CCO2)CC[NH+]1C[C@@H](O)Cn1cccn1 ZINC000229556927 242179100 /nfs/dbraw/zinc/17/91/00/242179100.db2.gz MXECFHCUNSEZGH-ZACQAIPSSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@@H]2C[NH+](C)CCO2)CC[N@@H+]1C[C@@H](O)Cn1cccn1 ZINC000229556927 242179105 /nfs/dbraw/zinc/17/91/05/242179105.db2.gz MXECFHCUNSEZGH-ZACQAIPSSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@@H]2C[NH+](C)CCO2)CC[N@H+]1C[C@@H](O)Cn1cccn1 ZINC000229556927 242179109 /nfs/dbraw/zinc/17/91/09/242179109.db2.gz MXECFHCUNSEZGH-ZACQAIPSSA-N 2 2 337.468 -0.419 50 0 EBAALP O=C(CN1CC[NH+](CCO)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000022817730 376014565 /nfs/dbraw/zinc/01/45/65/376014565.db2.gz ASOKSGMKIONTQQ-UHFFFAOYSA-N 2 2 333.436 -0.660 50 0 EBAALP [NH3+]CCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000026421597 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Cc1noc(C[N@@H+]2CCN(c3nc(N)[nH+]c4c3CCC4)C[C@H](O)C2)n1 ZINC000097499518 219030790 /nfs/dbraw/zinc/03/07/90/219030790.db2.gz CYPKDHHBTHSQDS-LLVKDONJSA-N 2 2 345.407 -0.078 50 0 EBAALP Cc1noc(C[N@H+]2CCN(c3nc(N)[nH+]c4c3CCC4)C[C@H](O)C2)n1 ZINC000097499518 219030794 /nfs/dbraw/zinc/03/07/94/219030794.db2.gz CYPKDHHBTHSQDS-LLVKDONJSA-N 2 2 345.407 -0.078 50 0 EBAALP [NH3+]CCN1C[C@]23CC[C@H](O2)[C@H](C(=O)N2CCc4[nH]c[nH+]c4C2)[C@@H]3C1=O ZINC000095384951 295233148 /nfs/dbraw/zinc/23/31/48/295233148.db2.gz IAUUGKNSLAQUIR-ZJOBFFGXSA-N 2 2 345.403 -0.741 50 0 EBAALP [NH3+]CCN1C[C@]23CC[C@H](O2)[C@H](C(=O)N2CCc4[nH+]c[nH]c4C2)[C@@H]3C1=O ZINC000095384951 295233149 /nfs/dbraw/zinc/23/31/49/295233149.db2.gz IAUUGKNSLAQUIR-ZJOBFFGXSA-N 2 2 345.403 -0.741 50 0 EBAALP Nc1nc(N2CC[NH+](CCn3cncn3)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426733946 564176429 /nfs/dbraw/zinc/17/64/29/564176429.db2.gz BNNMVGRNBJUUIL-ZDUSSCGKSA-N 2 2 344.423 -0.024 50 0 EBAALP C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCC1([NH+]2CCOCC2)CCCC1 ZINC000020453108 649933271 /nfs/dbraw/zinc/93/32/71/649933271.db2.gz QNUXNQPMMVEXKG-CQSZACIVSA-N 2 2 338.452 -0.432 50 0 EBAALP C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCC1([NH+]2CCOCC2)CCCC1 ZINC000020453108 649933275 /nfs/dbraw/zinc/93/32/75/649933275.db2.gz QNUXNQPMMVEXKG-CQSZACIVSA-N 2 2 338.452 -0.432 50 0 EBAALP COCCC[N@@H+]1CC[C@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000824390232 1127727913 /nfs/dbraw/zinc/72/79/13/1127727913.db2.gz XKVSCMBCKXNDQS-CQSZACIVSA-N 2 2 334.486 -0.573 50 0 EBAALP COCCC[N@H+]1CC[C@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000824390232 1127727916 /nfs/dbraw/zinc/72/79/16/1127727916.db2.gz XKVSCMBCKXNDQS-CQSZACIVSA-N 2 2 334.486 -0.573 50 0 EBAALP C[NH+]1CCN(S(=O)(=O)N2CCC3(CC[NH2+]C[C@@H]3CO)CC2)CC1 ZINC000097636569 219043585 /nfs/dbraw/zinc/04/35/85/219043585.db2.gz OTJLXZVOEDSIBP-CQSZACIVSA-N 2 2 346.497 -0.837 50 0 EBAALP C[NH+](C)CCOc1ccccc1C[N@@H+]1CCN2C(=O)CNC(=O)[C@H]2C1 ZINC000065408042 282111321 /nfs/dbraw/zinc/11/13/21/282111321.db2.gz PLBQBUJZWMEGHY-OAHLLOKOSA-N 2 2 346.431 -0.230 50 0 EBAALP C[NH+](C)CCOc1ccccc1C[N@H+]1CCN2C(=O)CNC(=O)[C@H]2C1 ZINC000065408042 282111322 /nfs/dbraw/zinc/11/13/22/282111322.db2.gz PLBQBUJZWMEGHY-OAHLLOKOSA-N 2 2 346.431 -0.230 50 0 EBAALP C[NH+]1CCC([N@@H+]2CCC[C@H](NC(=O)CNS(C)(=O)=O)C2)CC1 ZINC000072476967 216254834 /nfs/dbraw/zinc/25/48/34/216254834.db2.gz ITCYVPAUNVULKU-LBPRGKRZSA-N 2 2 332.470 -0.790 50 0 EBAALP C[NH+]1CCC([N@H+]2CCC[C@H](NC(=O)CNS(C)(=O)=O)C2)CC1 ZINC000072476967 216254836 /nfs/dbraw/zinc/25/48/36/216254836.db2.gz ITCYVPAUNVULKU-LBPRGKRZSA-N 2 2 332.470 -0.790 50 0 EBAALP CN1CC[NH+](C)CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC1 ZINC000022576335 212307917 /nfs/dbraw/zinc/30/79/17/212307917.db2.gz KVXKXUJAIKWPHT-UHFFFAOYSA-N 3 2 342.576 -0.409 50 0 EBAALP C[N@@H+]1CCc2c3c(N)n[nH]c3nc(N3CC[NH+](CCO)CC3)c2C1 ZINC000020533590 418958547 /nfs/dbraw/zinc/95/85/47/418958547.db2.gz ZLMKMLZIVSYFAZ-UHFFFAOYSA-N 2 2 331.424 -0.358 50 0 EBAALP C[N@H+]1CCc2c3c(N)n[nH]c3nc(N3CC[NH+](CCO)CC3)c2C1 ZINC000020533590 418958553 /nfs/dbraw/zinc/95/85/53/418958553.db2.gz ZLMKMLZIVSYFAZ-UHFFFAOYSA-N 2 2 331.424 -0.358 50 0 EBAALP C[C@@H]1C[NH+](C[C@H]2CCCN2C(=O)CN2CC[NH2+]CC2=O)C[C@@H](C)O1 ZINC000237408794 419056355 /nfs/dbraw/zinc/05/63/55/419056355.db2.gz WLHUOICMLJQIPM-RBSFLKMASA-N 2 2 338.452 -0.482 50 0 EBAALP C[NH+]1CCN(C(=O)CC[NH+]2CCC(CO)([NH2+]CC3CC3)CC2)CC1 ZINC000521395242 419961041 /nfs/dbraw/zinc/96/10/41/419961041.db2.gz GGCVTAJFQRLDAS-UHFFFAOYSA-N 3 2 338.496 -0.023 50 0 EBAALP CCC(=O)NCc1cc2n(n1)CCN(C(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C2 ZINC000426387351 650010000 /nfs/dbraw/zinc/01/00/00/650010000.db2.gz XFHBIHAZMXLFDF-AWEZNQCLSA-N 2 2 345.407 -0.455 50 0 EBAALP COCC[N@@H+]1CC[C@H](NC(=O)NCC[NH+]2CCC3(C2)OCCO3)C1 ZINC000952850177 803808144 /nfs/dbraw/zinc/80/81/44/803808144.db2.gz VOQSWTRIDWZIBA-AWEZNQCLSA-N 2 2 342.440 -0.545 50 0 EBAALP COCC[N@H+]1CC[C@H](NC(=O)NCC[NH+]2CCC3(C2)OCCO3)C1 ZINC000952850177 803808154 /nfs/dbraw/zinc/80/81/54/803808154.db2.gz VOQSWTRIDWZIBA-AWEZNQCLSA-N 2 2 342.440 -0.545 50 0 EBAALP COCC[NH+]1CC[C@H](NC(=O)NCC[N@@H+]2CCC3(C2)OCCO3)C1 ZINC000952850177 803808164 /nfs/dbraw/zinc/80/81/64/803808164.db2.gz VOQSWTRIDWZIBA-AWEZNQCLSA-N 2 2 342.440 -0.545 50 0 EBAALP COCC[NH+]1CC[C@H](NC(=O)NCC[N@H+]2CCC3(C2)OCCO3)C1 ZINC000952850177 803808173 /nfs/dbraw/zinc/80/81/73/803808173.db2.gz VOQSWTRIDWZIBA-AWEZNQCLSA-N 2 2 342.440 -0.545 50 0 EBAALP Cn1c(C[N@@H+](C)CCO)nnc1C1CC[NH+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1 ZINC000101953307 219175541 /nfs/dbraw/zinc/17/55/41/219175541.db2.gz ARRLLANDXQZNDO-ZSHCYNCHSA-N 3 2 348.495 -0.116 50 0 EBAALP Cn1c(C[N@H+](C)CCO)nnc1C1CC[NH+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1 ZINC000101953307 219175538 /nfs/dbraw/zinc/17/55/38/219175538.db2.gz ARRLLANDXQZNDO-ZSHCYNCHSA-N 3 2 348.495 -0.116 50 0 EBAALP Cc1sc2[nH]c(CCNC(=O)[C@@H]3C[C@@H]([NH3+])C[NH2+]3)nc(=O)c2c1C ZINC000067473335 215151642 /nfs/dbraw/zinc/15/16/42/215151642.db2.gz FFRPUBFKXQUXPD-ZJUUUORDSA-N 2 2 335.433 -0.051 50 0 EBAALP CN(C)Cc1nnc([C@@H]2CCCN(C(=O)C3([NH3+])CC[NH2+]CC3)C2)n1C ZINC000072432568 216226816 /nfs/dbraw/zinc/22/68/16/216226816.db2.gz VPEIBEOWWMYSHB-CYBMUJFWSA-N 2 2 349.483 -0.336 50 0 EBAALP O=C(NCCn1cc[nH+]c1)NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1 ZINC000043310710 376011959 /nfs/dbraw/zinc/01/19/59/376011959.db2.gz JPFGOTBYTXPVED-GJZGRUSLSA-N 2 2 337.424 -0.080 50 0 EBAALP CN(CCCC[NH+]1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@H+]1C ZINC000011818135 211251789 /nfs/dbraw/zinc/25/17/89/211251789.db2.gz PMERHYKYMGBTOD-AWEZNQCLSA-N 2 2 326.441 -0.623 50 0 EBAALP CN(CCCC[NH+]1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C ZINC000011818135 211251793 /nfs/dbraw/zinc/25/17/93/211251793.db2.gz PMERHYKYMGBTOD-AWEZNQCLSA-N 2 2 326.441 -0.623 50 0 EBAALP CC[N@@H+]1CCO[C@@H](CN2CC[NH+](C[C@H](O)Cn3cccn3)CC2)C1 ZINC000075132881 380235933 /nfs/dbraw/zinc/23/59/33/380235933.db2.gz OYHITSLXOVMFNQ-DLBZAZTESA-N 2 2 337.468 -0.418 50 0 EBAALP CC[N@H+]1CCO[C@@H](CN2CC[NH+](C[C@H](O)Cn3cccn3)CC2)C1 ZINC000075132881 380235946 /nfs/dbraw/zinc/23/59/46/380235946.db2.gz OYHITSLXOVMFNQ-DLBZAZTESA-N 2 2 337.468 -0.418 50 0 EBAALP CC[C@H](CNc1cc(N)[nH+]c(N2CCOCC2)n1)[NH+]1CCOCC1 ZINC000584900803 420558541 /nfs/dbraw/zinc/55/85/41/420558541.db2.gz NYDUIVLRNJMWSW-CYBMUJFWSA-N 2 2 336.440 0.418 50 0 EBAALP C[NH+]1CCN(C(=O)C[N@H+]2CCCC[C@@H](N3CC[NH+](C)CC3)C2)CC1 ZINC000097048478 563966981 /nfs/dbraw/zinc/96/69/81/563966981.db2.gz UQASVCQHKVHQBU-QGZVFWFLSA-N 3 2 337.512 -0.138 50 0 EBAALP C[NH+]1CCN(C(=O)C[N@@H+]2CCCC[C@@H](N3CC[NH+](C)CC3)C2)CC1 ZINC000097048478 563966982 /nfs/dbraw/zinc/96/69/82/563966982.db2.gz UQASVCQHKVHQBU-QGZVFWFLSA-N 3 2 337.512 -0.138 50 0 EBAALP CN1CCN(C(=O)C[N@@H+]2CCCC[C@@H](N3CC[NH+](C)CC3)C2)CC1 ZINC000097048478 563966983 /nfs/dbraw/zinc/96/69/83/563966983.db2.gz UQASVCQHKVHQBU-QGZVFWFLSA-N 2 2 337.512 -0.138 50 0 EBAALP CN1CCN(C(=O)C[N@H+]2CCCC[C@@H](N3CC[NH+](C)CC3)C2)CC1 ZINC000097048478 563966984 /nfs/dbraw/zinc/96/69/84/563966984.db2.gz UQASVCQHKVHQBU-QGZVFWFLSA-N 2 2 337.512 -0.138 50 0 EBAALP C[NH+]1CCN([C@H]2C[N@H+](CCn3c4ccccc4oc3=O)C[C@@H]2O)CC1 ZINC000067713651 215192989 /nfs/dbraw/zinc/19/29/89/215192989.db2.gz AUISLWCXSFNTQV-HOTGVXAUSA-N 2 2 346.431 -0.113 50 0 EBAALP C[NH+]1CCN([C@H]2C[N@@H+](CCn3c4ccccc4oc3=O)C[C@@H]2O)CC1 ZINC000067713651 215192992 /nfs/dbraw/zinc/19/29/92/215192992.db2.gz AUISLWCXSFNTQV-HOTGVXAUSA-N 2 2 346.431 -0.113 50 0 EBAALP C[NH2+]CCN1C(=O)CC[C@H]2CN(c3cc(NCCO)[nH+]cn3)CC[C@H]21 ZINC000072408902 216199839 /nfs/dbraw/zinc/19/98/39/216199839.db2.gz YWIAPAHBBFDVPN-UONOGXRCSA-N 2 2 348.451 -0.083 50 0 EBAALP C[NH2+]CCN1C(=O)CC[C@H]2CN(c3cc(NCCO)nc[nH+]3)CC[C@H]21 ZINC000072408902 216199842 /nfs/dbraw/zinc/19/98/42/216199842.db2.gz YWIAPAHBBFDVPN-UONOGXRCSA-N 2 2 348.451 -0.083 50 0 EBAALP Nc1nc(N2CC[NH+](CCn3cncn3)CC2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244564062 243042616 /nfs/dbraw/zinc/04/26/16/243042616.db2.gz CLWARANVGZNXJD-BETUJISGSA-N 2 2 344.423 -0.289 50 0 EBAALP Cn1ccnc1[C@@H]1C[N@H+](CCC(=O)N2CC[NH+](C)CC2)CCN1C ZINC000253392399 379106010 /nfs/dbraw/zinc/10/60/10/379106010.db2.gz AKZAHKRARTYSMC-HNNXBMFYSA-N 2 2 334.468 -0.127 50 0 EBAALP Cn1ccnc1[C@@H]1C[N@@H+](CCC(=O)N2CC[NH+](C)CC2)CCN1C ZINC000253392399 379106024 /nfs/dbraw/zinc/10/60/24/379106024.db2.gz AKZAHKRARTYSMC-HNNXBMFYSA-N 2 2 334.468 -0.127 50 0 EBAALP O=C(C[NH+]1CCCC1)N1CC[NH+](C[C@@H](O)CN2CCCC2=O)CC1 ZINC000111689929 379301766 /nfs/dbraw/zinc/30/17/66/379301766.db2.gz BHTTVLYCVUMKIF-OAHLLOKOSA-N 2 2 338.452 -0.790 50 0 EBAALP C[C@@H]1CN(C[C@@H]2C[N@H+](C)CCO2)CC[NH+]1C[C@H](O)Cn1cccn1 ZINC000075133032 380236330 /nfs/dbraw/zinc/23/63/30/380236330.db2.gz MXECFHCUNSEZGH-IKGGRYGDSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@@H]2C[N@@H+](C)CCO2)CC[NH+]1C[C@H](O)Cn1cccn1 ZINC000075133032 380236338 /nfs/dbraw/zinc/23/63/38/380236338.db2.gz MXECFHCUNSEZGH-IKGGRYGDSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@@H]2C[NH+](C)CCO2)CC[N@@H+]1C[C@H](O)Cn1cccn1 ZINC000075133032 380236347 /nfs/dbraw/zinc/23/63/47/380236347.db2.gz MXECFHCUNSEZGH-IKGGRYGDSA-N 2 2 337.468 -0.419 50 0 EBAALP C[C@@H]1CN(C[C@@H]2C[NH+](C)CCO2)CC[N@H+]1C[C@H](O)Cn1cccn1 ZINC000075133032 380236356 /nfs/dbraw/zinc/23/63/56/380236356.db2.gz MXECFHCUNSEZGH-IKGGRYGDSA-N 2 2 337.468 -0.419 50 0 EBAALP CSCC[NH+]1CCN(C(=O)[C@H](Cc2c[nH+]c[nH]2)NC(C)=O)CC1 ZINC000299762413 258079656 /nfs/dbraw/zinc/07/96/56/258079656.db2.gz VXQBFCWWJPDIOF-AWEZNQCLSA-N 2 2 339.465 -0.036 50 0 EBAALP CSCC[NH+]1CCN(C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(C)=O)CC1 ZINC000299762413 258079658 /nfs/dbraw/zinc/07/96/58/258079658.db2.gz VXQBFCWWJPDIOF-AWEZNQCLSA-N 2 2 339.465 -0.036 50 0 EBAALP COCCCn1cnnc1CNc1nc(N)[nH+]c2c1CC[NH2+]CC2 ZINC000072426568 216217031 /nfs/dbraw/zinc/21/70/31/216217031.db2.gz NBZLKDIDSZSDTM-UHFFFAOYSA-N 2 2 332.412 -0.013 50 0 EBAALP CN(C)Cc1nnc([C@H]2CCCN(C(=O)C3([NH3+])CC[NH2+]CC3)C2)n1C ZINC000072432571 216227426 /nfs/dbraw/zinc/22/74/26/216227426.db2.gz VPEIBEOWWMYSHB-ZDUSSCGKSA-N 2 2 349.483 -0.336 50 0 EBAALP C[N@@H+]1CCCC[C@@H]1CN1CCN(C[C@@H](O)C[NH+]2CCOCC2)CC1 ZINC000110598102 220046867 /nfs/dbraw/zinc/04/68/67/220046867.db2.gz XQQDHCHRNBNGLH-QZTJIDSGSA-N 2 2 340.512 -0.219 50 0 EBAALP C[N@H+]1CCCC[C@@H]1CN1CCN(C[C@@H](O)C[NH+]2CCOCC2)CC1 ZINC000110598102 220046868 /nfs/dbraw/zinc/04/68/68/220046868.db2.gz XQQDHCHRNBNGLH-QZTJIDSGSA-N 2 2 340.512 -0.219 50 0 EBAALP CCn1c[nH+]cc1CNC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C(=O)C1CC1)C2 ZINC000065454327 376223897 /nfs/dbraw/zinc/22/38/97/376223897.db2.gz UNYVKJLQTTUPAY-CXAGYDPISA-N 2 2 331.420 -0.023 50 0 EBAALP O=C(NCCCc1[nH]cc[nH+]1)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1 ZINC000096180772 376491680 /nfs/dbraw/zinc/49/16/80/376491680.db2.gz VXUJUMQRAHGSNL-KGLIPLIRSA-N 2 2 349.435 -0.457 50 0 EBAALP O=C(NCc1[nH]cc[nH+]1)[C@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000091807772 218068628 /nfs/dbraw/zinc/06/86/28/218068628.db2.gz PEZXHYXBOOAMFX-AWEZNQCLSA-N 2 2 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C[NH+]1CCN(C(=O)C[N@@H+]2CCCC[C@H](N3CC[NH+](C)CC3)C2)CC1 ZINC000097048479 563967055 /nfs/dbraw/zinc/96/70/55/563967055.db2.gz UQASVCQHKVHQBU-KRWDZBQOSA-N 3 2 337.512 -0.138 50 0 EBAALP CN1CCN(C(=O)C[N@@H+]2CCCC[C@H](N3CC[NH+](C)CC3)C2)CC1 ZINC000097048479 563967056 /nfs/dbraw/zinc/96/70/56/563967056.db2.gz UQASVCQHKVHQBU-KRWDZBQOSA-N 2 2 337.512 -0.138 50 0 EBAALP CN1CCN(C(=O)C[N@H+]2CCCC[C@H](N3CC[NH+](C)CC3)C2)CC1 ZINC000097048479 563967057 /nfs/dbraw/zinc/96/70/57/563967057.db2.gz UQASVCQHKVHQBU-KRWDZBQOSA-N 2 2 337.512 -0.138 50 0 EBAALP CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1[nH]nc2c1C[N@H+](C)CC2 ZINC000067473094 215150394 /nfs/dbraw/zinc/15/03/94/215150394.db2.gz PVXYWGKHJYDVJR-FZMZJTMJSA-N 2 2 348.451 -0.192 50 0 EBAALP CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1[nH]nc2c1C[N@@H+](C)CC2 ZINC000067473094 215150397 /nfs/dbraw/zinc/15/03/97/215150397.db2.gz PVXYWGKHJYDVJR-FZMZJTMJSA-N 2 2 348.451 -0.192 50 0 EBAALP Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCCN(C(=O)C[NH3+])C1 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