smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccccc1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000263218325 389297981 /nfs/dbraw/zinc/29/79/81/389297981.db2.gz LIIFOJDCDYVWFS-UONOGXRCSA-N 2 1 262.353 0.921 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@H]1CCN(C2CC2)C1 ZINC000262779820 330031065 /nfs/dbraw/zinc/03/10/65/330031065.db2.gz LGWGBQQDENUURD-JSGCOSHPSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@H]1CC[NH+](C2CC2)C1 ZINC000262779820 330031068 /nfs/dbraw/zinc/03/10/68/330031068.db2.gz LGWGBQQDENUURD-JSGCOSHPSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262779820 330031070 /nfs/dbraw/zinc/03/10/70/330031070.db2.gz LGWGBQQDENUURD-JSGCOSHPSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262779820 330031072 /nfs/dbraw/zinc/03/10/72/330031072.db2.gz LGWGBQQDENUURD-JSGCOSHPSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NCCN1CCC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261998960 625009693 /nfs/dbraw/zinc/00/96/93/625009693.db2.gz TVTVENBPYYWPPA-ZIAGYGMSSA-N 2 1 281.448 0.586 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NC[C@@]1(C)CCCO1 ZINC000154583842 613219876 /nfs/dbraw/zinc/21/98/76/613219876.db2.gz LKTANHKOYPBHDJ-GXTWGEPZSA-N 2 1 268.405 0.815 10 30 CCEEMP C[NH+]=C(NC[C@@H]1COCCO1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261980193 631741946 /nfs/dbraw/zinc/74/19/46/631741946.db2.gz OSJSVGWGYRBDNQ-MGPQQGTHSA-N 2 1 298.431 0.296 10 30 CCEEMP C=CCOc1ccccc1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000263218327 389298133 /nfs/dbraw/zinc/29/81/33/389298133.db2.gz LIIFOJDCDYVWFS-ZIAGYGMSSA-N 2 1 262.353 0.921 10 30 CCEEMP C[C@@H]1[C@H]([NH+](C)CCO)CCN1C(=O)NC[C@H]1CCC[N@H+]1C ZINC000330124818 289035952 /nfs/dbraw/zinc/03/59/52/289035952.db2.gz BHNYGTUZEQJLRH-MGPQQGTHSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@@H]1[C@H]([N@H+](C)CCO)CCN1C(=O)NC[C@H]1CCC[NH+]1C ZINC000330124818 289035954 /nfs/dbraw/zinc/03/59/54/289035954.db2.gz BHNYGTUZEQJLRH-MGPQQGTHSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@@H]1[C@H]([N@@H+](C)CCO)CCN1C(=O)NC[C@H]1CCC[NH+]1C ZINC000330124818 289035956 /nfs/dbraw/zinc/03/59/56/289035956.db2.gz BHNYGTUZEQJLRH-MGPQQGTHSA-N 2 1 298.431 0.382 10 30 CCEEMP C[NH+]=C(N[C@H]1CC1(C)C)N[C@@H]1CC[N@@H+](CCOC)C1 ZINC000262733342 330028832 /nfs/dbraw/zinc/02/88/32/330028832.db2.gz BWCAJUFXBSTBHV-NEPJUHHUSA-N 2 1 268.405 0.671 10 30 CCEEMP C[NH+]=C(N[C@H]1CC1(C)C)N[C@@H]1CC[N@H+](CCOC)C1 ZINC000262733342 330028833 /nfs/dbraw/zinc/02/88/33/330028833.db2.gz BWCAJUFXBSTBHV-NEPJUHHUSA-N 2 1 268.405 0.671 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CCN(C2CC2)C1 ZINC000262808221 330032999 /nfs/dbraw/zinc/03/29/99/330032999.db2.gz QKQSIZFFNMOOBG-HIFRSBDPSA-N 3 1 293.459 0.872 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N[C@@H]1CC[NH+](C2CC2)C1 ZINC000262808221 330033002 /nfs/dbraw/zinc/03/30/02/330033002.db2.gz QKQSIZFFNMOOBG-HIFRSBDPSA-N 3 1 293.459 0.872 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CC[NH+](C2CC2)C1 ZINC000262808221 330033003 /nfs/dbraw/zinc/03/30/03/330033003.db2.gz QKQSIZFFNMOOBG-HIFRSBDPSA-N 3 1 293.459 0.872 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262808221 330033007 /nfs/dbraw/zinc/03/30/07/330033007.db2.gz QKQSIZFFNMOOBG-HIFRSBDPSA-N 3 1 293.459 0.872 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1OC ZINC000263161231 330046646 /nfs/dbraw/zinc/04/66/46/330046646.db2.gz DUHJEGVAAQPIRW-ZIAGYGMSSA-N 2 1 292.379 0.930 10 30 CCEEMP C[NH+]=C(NCCn1cccn1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261976680 624949633 /nfs/dbraw/zinc/94/96/33/624949633.db2.gz NVNZVJSSTORSBD-ZIAGYGMSSA-N 2 1 292.431 0.777 10 30 CCEEMP C[NH+]=C(NCC1(O)CCC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000262012604 631755578 /nfs/dbraw/zinc/75/55/78/631755578.db2.gz WYJXMAFKJUKUOR-CHWSQXEVSA-N 2 1 282.432 0.795 10 30 CCEEMP C=CCc1ccccc1OC[C@@H](O)C[NH2+]CC[NH3+] ZINC000198952713 351922895 /nfs/dbraw/zinc/92/28/95/351922895.db2.gz RWRGAVDUFICLTI-ZDUSSCGKSA-N 2 1 250.342 0.703 10 30 CCEEMP C[C@H](O)C[N@H+]1CCN(C(=O)NC[C@@H]2CCC[NH+]2C)C[C@H]1C ZINC000329817423 290086902 /nfs/dbraw/zinc/08/69/02/290086902.db2.gz FTZKQHUHQOCZBW-RDBSUJKOSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CCC[N@@H+]2C)C[C@H]1C ZINC000329817423 290086903 /nfs/dbraw/zinc/08/69/03/290086903.db2.gz FTZKQHUHQOCZBW-RDBSUJKOSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CCC[N@H+]2C)C[C@H]1C ZINC000329817423 290086905 /nfs/dbraw/zinc/08/69/05/290086905.db2.gz FTZKQHUHQOCZBW-RDBSUJKOSA-N 2 1 298.431 0.382 10 30 CCEEMP C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CC[N@@H+](CCOC)C1 ZINC000262782457 330031096 /nfs/dbraw/zinc/03/10/96/330031096.db2.gz LTKNUFIQYJWLDQ-IJLUTSLNSA-N 2 1 254.378 0.281 10 30 CCEEMP C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CC[N@H+](CCOC)C1 ZINC000262782457 330031098 /nfs/dbraw/zinc/03/10/98/330031098.db2.gz LTKNUFIQYJWLDQ-IJLUTSLNSA-N 2 1 254.378 0.281 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000249898397 352502734 /nfs/dbraw/zinc/50/27/34/352502734.db2.gz SFCWRPZWPPZHFJ-KBPBESRZSA-N 2 1 286.379 0.953 10 30 CCEEMP C=CCOc1ccccc1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000263218323 389297876 /nfs/dbraw/zinc/29/78/76/389297876.db2.gz LIIFOJDCDYVWFS-KBPBESRZSA-N 2 1 262.353 0.921 10 30 CCEEMP C=CCN(CC=C)C(=O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000631844350 370709568 /nfs/dbraw/zinc/70/95/68/370709568.db2.gz WQCHNWGENQXUFZ-OLZOCXBDSA-N 2 1 251.374 0.714 10 30 CCEEMP C=CCN(CC=C)C(=O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000631844350 370709574 /nfs/dbraw/zinc/70/95/74/370709574.db2.gz WQCHNWGENQXUFZ-OLZOCXBDSA-N 2 1 251.374 0.714 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCCC(=O)N1 ZINC000262926046 330036862 /nfs/dbraw/zinc/03/68/62/330036862.db2.gz ZVAPMZLLJSSBPM-NWDGAFQWSA-N 2 1 281.404 0.044 10 30 CCEEMP C[NH+]=C(NCc1nc(C)no1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261983326 631741342 /nfs/dbraw/zinc/74/13/42/631741342.db2.gz PJCDWMUWCHQFGM-ZYHUDNBSSA-N 2 1 294.403 0.772 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CC[C@@H](COC)C1 ZINC000262470932 330015523 /nfs/dbraw/zinc/01/55/23/330015523.db2.gz OUFIWOZZRZVUSN-OLZOCXBDSA-N 2 1 268.405 0.624 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1C[C@H](C)[N@H+](C2CC2)C1 ZINC000262792569 330031864 /nfs/dbraw/zinc/03/18/64/330031864.db2.gz OKQFFRXGCKREST-XPCVCDNBSA-N 2 1 294.443 0.938 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CN(C)C(NCC1(O)CCC1)=[NH+]C ZINC000262796333 330032078 /nfs/dbraw/zinc/03/20/78/330032078.db2.gz PSQSHDIDYZONPH-CYBMUJFWSA-N 2 1 282.432 0.893 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CCCC(=O)N1 ZINC000262926051 330036886 /nfs/dbraw/zinc/03/68/86/330036886.db2.gz ZVAPMZLLJSSBPM-VXGBXAGGSA-N 2 1 281.404 0.044 10 30 CCEEMP C[NH+]=C(NCc1ccnn1C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261988150 624997125 /nfs/dbraw/zinc/99/71/25/624997125.db2.gz QPUZZVQCGXDNKL-TZMCWYRMSA-N 2 1 292.431 0.814 10 30 CCEEMP C[NH+]=C(NCc1nncn1C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261977883 631740646 /nfs/dbraw/zinc/74/06/46/631740646.db2.gz ODEJYCDOEFMDPY-NWDGAFQWSA-N 2 1 293.419 0.209 10 30 CCEEMP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@H]2CCC[N@@H+]2C)CC1 ZINC000329561940 389170973 /nfs/dbraw/zinc/17/09/73/389170973.db2.gz MYPJIWBWESYAPE-KGLIPLIRSA-N 2 1 298.431 0.383 10 30 CCEEMP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@H]2CCC[N@H+]2C)CC1 ZINC000329561940 389170975 /nfs/dbraw/zinc/17/09/75/389170975.db2.gz MYPJIWBWESYAPE-KGLIPLIRSA-N 2 1 298.431 0.383 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000249839934 261258529 /nfs/dbraw/zinc/25/85/29/261258529.db2.gz NMASOULQNADSRA-SYQHCUMBSA-N 2 1 280.416 0.943 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCC[C@H]1O ZINC000262503268 330018316 /nfs/dbraw/zinc/01/83/16/330018316.db2.gz ATGZVFYNLOMVKM-YNEHKIRRSA-N 2 1 268.405 0.536 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NC[C@]1(C)CCCO1 ZINC000154583945 613219839 /nfs/dbraw/zinc/21/98/39/613219839.db2.gz LKTANHKOYPBHDJ-JSGCOSHPSA-N 2 1 268.405 0.815 10 30 CCEEMP C[NH+]=C(NCc1nncn1C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261977885 631741200 /nfs/dbraw/zinc/74/12/00/631741200.db2.gz ODEJYCDOEFMDPY-VXGBXAGGSA-N 2 1 293.419 0.209 10 30 CCEEMP CC[NH+]=C(NCCO)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000262010058 631754040 /nfs/dbraw/zinc/75/40/40/631754040.db2.gz WKTOJVSRBONJES-VXGBXAGGSA-N 2 1 256.394 0.263 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247234759 389237690 /nfs/dbraw/zinc/23/76/90/389237690.db2.gz ZMDFSUWURNVETG-OCCSQVGLSA-N 2 1 274.368 0.794 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247234759 389237693 /nfs/dbraw/zinc/23/76/93/389237693.db2.gz ZMDFSUWURNVETG-OCCSQVGLSA-N 2 1 274.368 0.794 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1 ZINC000262196493 330001668 /nfs/dbraw/zinc/00/16/68/330001668.db2.gz ZOKBYKASSSOLBF-DZGCQCFKSA-N 2 1 262.353 0.921 10 30 CCEEMP C[NH+]=C(NCCn1ccnc1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261971666 631740049 /nfs/dbraw/zinc/74/00/49/631740049.db2.gz MXWNRXNLKFTSPS-ZIAGYGMSSA-N 2 1 292.431 0.777 10 30 CCEEMP C=CCOc1cccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)c1 ZINC000263219905 330049782 /nfs/dbraw/zinc/04/97/82/330049782.db2.gz LRJNQZYKWPPSJP-HIFRSBDPSA-N 2 1 262.353 0.921 10 30 CCEEMP CC[NH+]=C(NCCO)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000158308032 622710948 /nfs/dbraw/zinc/71/09/48/622710948.db2.gz WKTOJVSRBONJES-NWDGAFQWSA-N 2 1 256.394 0.263 10 30 CCEEMP N#CCCCC[C@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000594438295 360307359 /nfs/dbraw/zinc/30/73/59/360307359.db2.gz NUIOESUWWXXLHC-STQMWFEESA-N 2 1 264.373 0.704 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000247200856 389237131 /nfs/dbraw/zinc/23/71/31/389237131.db2.gz OZMHUSFFPRXCMH-UONOGXRCSA-N 2 1 295.427 0.149 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@@H+](CCC)C1CC[NH2+]CC1 ZINC000037539357 173260236 /nfs/dbraw/zinc/26/02/36/173260236.db2.gz LELYLWPFXCAWQB-GFCCVEGCSA-N 2 1 251.374 0.588 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@H+](CCC)C1CC[NH2+]CC1 ZINC000037539357 173260237 /nfs/dbraw/zinc/26/02/37/173260237.db2.gz LELYLWPFXCAWQB-GFCCVEGCSA-N 2 1 251.374 0.588 10 30 CCEEMP C[NH+]=C(NC[C@@H]1C[N@@H+](CC(C)C)CCO1)N[C@@H]1C[C@H]1C ZINC000172125942 329081540 /nfs/dbraw/zinc/08/15/40/329081540.db2.gz DAYJWWQAZDSVKS-MGPQQGTHSA-N 2 1 282.432 0.917 10 30 CCEEMP CC[N@H+]1CCC[C@H](NC(=O)[C@@H]([NH3+])CCCCC#N)C1 ZINC000594440499 360310152 /nfs/dbraw/zinc/31/01/52/360310152.db2.gz DPJOYDCNXCQSFS-STQMWFEESA-N 2 1 266.389 0.998 10 30 CCEEMP C[NH+]=C(NCCn1cncn1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261983421 624977274 /nfs/dbraw/zinc/97/72/74/624977274.db2.gz PMVIIRUGYNCODN-QWHCGFSZSA-N 2 1 293.419 0.172 10 30 CCEEMP CC[N@H+]1CCC[C@H](NC(=O)[C@H]([NH3+])CCCCC#N)C1 ZINC000594440498 360310240 /nfs/dbraw/zinc/31/02/40/360310240.db2.gz DPJOYDCNXCQSFS-QWHCGFSZSA-N 2 1 266.389 0.998 10 30 CCEEMP C[C@H](O)C[N@H+]1CCN(C(=O)NC[C@@H]2CCC[NH+]2C)C[C@@H]1C ZINC000329817420 290086581 /nfs/dbraw/zinc/08/65/81/290086581.db2.gz FTZKQHUHQOCZBW-IHRRRGAJSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CCC[N@@H+]2C)C[C@@H]1C ZINC000329817420 290086585 /nfs/dbraw/zinc/08/65/85/290086585.db2.gz FTZKQHUHQOCZBW-IHRRRGAJSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CCC[N@H+]2C)C[C@@H]1C ZINC000329817420 290086588 /nfs/dbraw/zinc/08/65/88/290086588.db2.gz FTZKQHUHQOCZBW-IHRRRGAJSA-N 2 1 298.431 0.382 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NC[C@](C)(O)c1ccco1 ZINC000262402227 330008112 /nfs/dbraw/zinc/00/81/12/330008112.db2.gz OGPHDOJEEPATQG-WFASDCNBSA-N 2 1 294.399 0.746 10 30 CCEEMP C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262770527 330030325 /nfs/dbraw/zinc/03/03/25/330030325.db2.gz HNOILDJPEQPZOY-SCZZXKLOSA-N 2 1 294.321 0.311 10 30 CCEEMP C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262770527 330030327 /nfs/dbraw/zinc/03/03/27/330030327.db2.gz HNOILDJPEQPZOY-SCZZXKLOSA-N 2 1 294.321 0.311 10 30 CCEEMP C=CCc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc(OC)c1O ZINC000263122352 330044817 /nfs/dbraw/zinc/04/48/17/330044817.db2.gz AZRRQMVRJLSDNZ-ZIAGYGMSSA-N 2 1 292.379 0.799 10 30 CCEEMP C[NH+]=C(NCC(=O)NC(C)C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000245613775 649646594 /nfs/dbraw/zinc/64/65/94/649646594.db2.gz MBVVYVCTTNRFCI-CHWSQXEVSA-N 2 1 297.447 0.405 10 30 CCEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1C[C@@H]1C ZINC000262792863 330031794 /nfs/dbraw/zinc/03/17/94/330031794.db2.gz OQLDWLFNQALPIO-DMDPSCGWSA-N 2 1 270.446 0.997 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1C[NH+](C2CC2)C[C@@H]1C ZINC000261968824 631739202 /nfs/dbraw/zinc/73/92/02/631739202.db2.gz MDVBVXDEUWHZLH-AEGPPILISA-N 3 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000261968824 631739206 /nfs/dbraw/zinc/73/92/06/631739206.db2.gz MDVBVXDEUWHZLH-AEGPPILISA-N 3 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@H+](C2CC2)C[C@@H]1C ZINC000261968824 631739212 /nfs/dbraw/zinc/73/92/12/631739212.db2.gz MDVBVXDEUWHZLH-AEGPPILISA-N 3 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N[C@@H]1CN(C2CC2)C[C@@H]1C ZINC000261968824 631739218 /nfs/dbraw/zinc/73/92/18/631739218.db2.gz MDVBVXDEUWHZLH-AEGPPILISA-N 2 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CN(C2CC2)C[C@@H]1C ZINC000261968824 631739224 /nfs/dbraw/zinc/73/92/24/631739224.db2.gz MDVBVXDEUWHZLH-AEGPPILISA-N 2 1 293.459 0.728 10 30 CCEEMP C#CCNC(=O)[C@H](C)[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000105876299 389088752 /nfs/dbraw/zinc/08/87/52/389088752.db2.gz RBARWUHFCOJFBW-ZDUSSCGKSA-N 2 1 288.395 0.813 10 30 CCEEMP CCN(CCC#N)C(=O)[C@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038043352 174050256 /nfs/dbraw/zinc/05/02/56/174050256.db2.gz IBBLZUXIIKRPCN-CQSZACIVSA-N 2 1 278.400 0.965 10 30 CCEEMP CCN(CCC#N)C(=O)[C@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038043352 174050257 /nfs/dbraw/zinc/05/02/57/174050257.db2.gz IBBLZUXIIKRPCN-CQSZACIVSA-N 2 1 278.400 0.965 10 30 CCEEMP C[N@H+](CC[C@@H](C#N)NC1CC1)C[C@H]1CC[NH+](C)C1 ZINC000071190731 176067627 /nfs/dbraw/zinc/06/76/27/176067627.db2.gz LXEUQCHYGHEPLK-JSGCOSHPSA-N 2 1 250.390 0.904 10 30 CCEEMP C[N@@H+](CC[C@@H](C#N)NC1CC1)C[C@H]1CC[NH+](C)C1 ZINC000071190731 176067628 /nfs/dbraw/zinc/06/76/28/176067628.db2.gz LXEUQCHYGHEPLK-JSGCOSHPSA-N 2 1 250.390 0.904 10 30 CCEEMP C[NH+](CC[C@@H](C#N)NC1CC1)C[C@H]1CC[N@H+](C)C1 ZINC000071190731 176067629 /nfs/dbraw/zinc/06/76/29/176067629.db2.gz LXEUQCHYGHEPLK-JSGCOSHPSA-N 2 1 250.390 0.904 10 30 CCEEMP C[NH+](CC[C@@H](C#N)NC1CC1)C[C@H]1CC[N@@H+](C)C1 ZINC000071190731 176067631 /nfs/dbraw/zinc/06/76/31/176067631.db2.gz LXEUQCHYGHEPLK-JSGCOSHPSA-N 2 1 250.390 0.904 10 30 CCEEMP C[NH+]=C(NCC(=O)NC1CC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261958237 631731195 /nfs/dbraw/zinc/73/11/95/631731195.db2.gz JJRSCFURJDLKGP-DGCLKSJQSA-N 2 1 295.431 0.159 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1C[NH+](C2CC2)C[C@H]1C ZINC000261968833 631739330 /nfs/dbraw/zinc/73/93/30/631739330.db2.gz MDVBVXDEUWHZLH-VHDGCEQUSA-N 3 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@@H+](C2CC2)C[C@H]1C ZINC000261968833 631739334 /nfs/dbraw/zinc/73/93/34/631739334.db2.gz MDVBVXDEUWHZLH-VHDGCEQUSA-N 3 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000261968833 631739339 /nfs/dbraw/zinc/73/93/39/631739339.db2.gz MDVBVXDEUWHZLH-VHDGCEQUSA-N 3 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N[C@@H]1CN(C2CC2)C[C@H]1C ZINC000261968833 631739344 /nfs/dbraw/zinc/73/93/44/631739344.db2.gz MDVBVXDEUWHZLH-VHDGCEQUSA-N 2 1 293.459 0.728 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CN(C2CC2)C[C@H]1C ZINC000261968833 631739349 /nfs/dbraw/zinc/73/93/49/631739349.db2.gz MDVBVXDEUWHZLH-VHDGCEQUSA-N 2 1 293.459 0.728 10 30 CCEEMP Cn1cc(C[NH2+]C[C@H]2CN3CCC[C@H]3CO2)cc1C#N ZINC000300158884 354059969 /nfs/dbraw/zinc/05/99/69/354059969.db2.gz IFWOPEVSYIMICD-ZFWWWQNUSA-N 2 1 274.368 0.850 10 30 CCEEMP N#CCCCC[C@@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000594438291 360306872 /nfs/dbraw/zinc/30/68/72/360306872.db2.gz NUIOESUWWXXLHC-CHWSQXEVSA-N 2 1 264.373 0.704 10 30 CCEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cnc(C)[nH]c1=O ZINC000262299049 330004870 /nfs/dbraw/zinc/00/48/70/330004870.db2.gz ZFYSWGDBEWQBMS-LBPRGKRZSA-N 2 1 292.387 0.379 10 30 CCEEMP C[NH+]=C(NCc1ccnn1C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261988149 624997101 /nfs/dbraw/zinc/99/71/01/624997101.db2.gz QPUZZVQCGXDNKL-GXTWGEPZSA-N 2 1 292.431 0.814 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000105876303 389088332 /nfs/dbraw/zinc/08/83/32/389088332.db2.gz RBARWUHFCOJFBW-CYBMUJFWSA-N 2 1 288.395 0.813 10 30 CCEEMP C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000262326084 262767809 /nfs/dbraw/zinc/76/78/09/262767809.db2.gz TXWZQOGOSBZFQR-LBPRGKRZSA-N 2 1 295.431 0.257 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1 ZINC000262196495 330001771 /nfs/dbraw/zinc/00/17/71/330001771.db2.gz ZOKBYKASSSOLBF-UKRRQHHQSA-N 2 1 262.353 0.921 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCO[C@H](COC)C1 ZINC000261644271 624812848 /nfs/dbraw/zinc/81/28/48/624812848.db2.gz ALJDAEVIWZJILR-STQMWFEESA-N 2 1 284.404 0.003 10 30 CCEEMP C[NH+]=C(NCCn1cccn1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261976678 631740746 /nfs/dbraw/zinc/74/07/46/631740746.db2.gz NVNZVJSSTORSBD-UONOGXRCSA-N 2 1 292.431 0.777 10 30 CCEEMP C=CCNC(=O)C[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178314868 189105631 /nfs/dbraw/zinc/10/56/31/189105631.db2.gz UNYKWJGWFVYJTQ-ZDUSSCGKSA-N 2 1 262.357 0.958 10 30 CCEEMP C=CCNC(=O)C[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178314868 189105632 /nfs/dbraw/zinc/10/56/32/189105632.db2.gz UNYKWJGWFVYJTQ-ZDUSSCGKSA-N 2 1 262.357 0.958 10 30 CCEEMP C=CCN(CC=C)C(=O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000631844351 370710483 /nfs/dbraw/zinc/71/04/83/370710483.db2.gz WQCHNWGENQXUFZ-QWHCGFSZSA-N 2 1 251.374 0.714 10 30 CCEEMP C=CCN(CC=C)C(=O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000631844351 370710487 /nfs/dbraw/zinc/71/04/87/370710487.db2.gz WQCHNWGENQXUFZ-QWHCGFSZSA-N 2 1 251.374 0.714 10 30 CCEEMP CC#CCN1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000119180313 267306120 /nfs/dbraw/zinc/30/61/20/267306120.db2.gz XNLIAXJHLDMGJY-MRXNPFEDSA-N 2 1 279.428 0.737 10 30 CCEEMP C[C@@H]1[C@H]([NH+](C)CCO)CCN1C(=O)NC[C@@H]1CCC[N@H+]1C ZINC000330124786 279111645 /nfs/dbraw/zinc/11/16/45/279111645.db2.gz BHNYGTUZEQJLRH-HZSPNIEDSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@@H]1[C@H]([N@H+](C)CCO)CCN1C(=O)NC[C@@H]1CCC[NH+]1C ZINC000330124786 279111647 /nfs/dbraw/zinc/11/16/47/279111647.db2.gz BHNYGTUZEQJLRH-HZSPNIEDSA-N 2 1 298.431 0.382 10 30 CCEEMP C[C@@H]1[C@H]([N@@H+](C)CCO)CCN1C(=O)NC[C@@H]1CCC[NH+]1C ZINC000330124786 279111648 /nfs/dbraw/zinc/11/16/48/279111648.db2.gz BHNYGTUZEQJLRH-HZSPNIEDSA-N 2 1 298.431 0.382 10 30 CCEEMP C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262770531 330030304 /nfs/dbraw/zinc/03/03/04/330030304.db2.gz HNOILDJPEQPZOY-WPRPVWTQSA-N 2 1 294.321 0.311 10 30 CCEEMP C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262770531 330030305 /nfs/dbraw/zinc/03/03/05/330030305.db2.gz HNOILDJPEQPZOY-WPRPVWTQSA-N 2 1 294.321 0.311 10 30 CCEEMP CN(C)C(=[NH+]C[C@H]1C[N@@H+](C2CC2)CCO1)N(C)C ZINC000262720797 330028505 /nfs/dbraw/zinc/02/85/05/330028505.db2.gz VFGUQXOUAJBKCG-LBPRGKRZSA-N 2 1 254.378 0.329 10 30 CCEEMP CN(C)C(=[NH+]C[C@H]1C[N@H+](C2CC2)CCO1)N(C)C ZINC000262720797 330028506 /nfs/dbraw/zinc/02/85/06/330028506.db2.gz VFGUQXOUAJBKCG-LBPRGKRZSA-N 2 1 254.378 0.329 10 30 CCEEMP C[NH+]=C(NCCn1cncn1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261983419 624977520 /nfs/dbraw/zinc/97/75/20/624977520.db2.gz PMVIIRUGYNCODN-CHWSQXEVSA-N 2 1 293.419 0.172 10 30 CCEEMP C[N@H+](C[C@@H]1CC[NH+](C)C1)CC1(C=O)CCOCC1 ZINC000071191245 176070211 /nfs/dbraw/zinc/07/02/11/176070211.db2.gz KEWUIAQEWRIOJO-CYBMUJFWSA-N 2 1 254.374 0.866 10 30 CCEEMP C[N@@H+](C[C@@H]1CC[NH+](C)C1)CC1(C=O)CCOCC1 ZINC000071191245 176070212 /nfs/dbraw/zinc/07/02/12/176070212.db2.gz KEWUIAQEWRIOJO-CYBMUJFWSA-N 2 1 254.374 0.866 10 30 CCEEMP C[NH+](C[C@@H]1CC[N@H+](C)C1)CC1(C=O)CCOCC1 ZINC000071191245 176070213 /nfs/dbraw/zinc/07/02/13/176070213.db2.gz KEWUIAQEWRIOJO-CYBMUJFWSA-N 2 1 254.374 0.866 10 30 CCEEMP C[NH+](C[C@@H]1CC[N@@H+](C)C1)CC1(C=O)CCOCC1 ZINC000071191245 176070214 /nfs/dbraw/zinc/07/02/14/176070214.db2.gz KEWUIAQEWRIOJO-CYBMUJFWSA-N 2 1 254.374 0.866 10 30 CCEEMP CN(C)C(=[NH2+])NC[C@@H]1CCC[N@@H+](C)[C@H]1c1ccnn1C ZINC000262682510 330026767 /nfs/dbraw/zinc/02/67/67/330026767.db2.gz WVQXJTDDBPHZDQ-WCQYABFASA-N 2 1 278.404 0.679 10 30 CCEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)NC[C@@H]1CCOC1 ZINC000262832188 330034633 /nfs/dbraw/zinc/03/46/33/330034633.db2.gz RRTXHYKUXAHPDW-NWDGAFQWSA-N 2 1 254.378 0.282 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000105862497 330330386 /nfs/dbraw/zinc/33/03/86/330330386.db2.gz OZMHUSFFPRXCMH-KBPBESRZSA-N 2 1 295.427 0.149 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N(C)C[C@H]1CCOC1 ZINC000261726191 631549762 /nfs/dbraw/zinc/54/97/62/631549762.db2.gz XPFTYLARUHCFDA-OLZOCXBDSA-N 2 1 268.405 0.624 10 30 CCEEMP C=CCNC(=O)C[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178314890 189106057 /nfs/dbraw/zinc/10/60/57/189106057.db2.gz UNYKWJGWFVYJTQ-CYBMUJFWSA-N 2 1 262.357 0.958 10 30 CCEEMP C=CCNC(=O)C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178314890 189106058 /nfs/dbraw/zinc/10/60/58/189106058.db2.gz UNYKWJGWFVYJTQ-CYBMUJFWSA-N 2 1 262.357 0.958 10 30 CCEEMP CC1=CC[N@H+](CCNC(=[NH2+])NC[C@H]2CCCO2)CC1 ZINC000262275157 330003479 /nfs/dbraw/zinc/00/34/79/330003479.db2.gz HSPLGCDREOLFCE-CYBMUJFWSA-N 2 1 266.389 0.722 10 30 CCEEMP CC1=CC[N@@H+](CCNC(=[NH2+])NC[C@H]2CCCO2)CC1 ZINC000262275157 330003480 /nfs/dbraw/zinc/00/34/80/330003480.db2.gz HSPLGCDREOLFCE-CYBMUJFWSA-N 2 1 266.389 0.722 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCCO1)NC[C@@H]1CCC[N@H+]1C ZINC000113862077 526370284 /nfs/dbraw/zinc/37/02/84/526370284.db2.gz DUBZVYFFFLMVMN-RYUDHWBXSA-N 2 1 254.378 0.425 10 30 CCEEMP C#CCNC(N[C@@H]1C[N@H+](C(C)C)C[C@H]1C)=[NH+]CC ZINC000262007608 352569471 /nfs/dbraw/zinc/56/94/71/352569471.db2.gz VYDAQRMLSOACAK-CHWSQXEVSA-N 2 1 250.390 0.903 10 30 CCEEMP C=CCN(CC=C)C(=O)C[N@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000631844352 370709740 /nfs/dbraw/zinc/70/97/40/370709740.db2.gz WQCHNWGENQXUFZ-STQMWFEESA-N 2 1 251.374 0.714 10 30 CCEEMP C=CCN(CC=C)C(=O)C[N@@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000631844352 370709743 /nfs/dbraw/zinc/70/97/43/370709743.db2.gz WQCHNWGENQXUFZ-STQMWFEESA-N 2 1 251.374 0.714 10 30 CCEEMP CC[N@@H+](CCNC(=[NH2+])N1CCO[C@@H](C)C1)C(C)C ZINC000262435167 330010471 /nfs/dbraw/zinc/01/04/71/330010471.db2.gz GCQYURXGXYMZHY-LBPRGKRZSA-N 2 1 256.394 0.752 10 30 CCEEMP CC1=CC[N@H+](CCNC(=[NH2+])N2CCO[C@@H](C)C2)CC1 ZINC000262479288 330016720 /nfs/dbraw/zinc/01/67/20/330016720.db2.gz QYAKBKLSNDYDKX-ZDUSSCGKSA-N 2 1 266.389 0.674 10 30 CCEEMP CC1=CC[N@@H+](CCNC(=[NH2+])N2CCO[C@@H](C)C2)CC1 ZINC000262479288 330016721 /nfs/dbraw/zinc/01/67/21/330016721.db2.gz QYAKBKLSNDYDKX-ZDUSSCGKSA-N 2 1 266.389 0.674 10 30 CCEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@H]1CCCC(=O)N1 ZINC000262926041 330036903 /nfs/dbraw/zinc/03/69/03/330036903.db2.gz ZVAPMZLLJSSBPM-NEPJUHHUSA-N 2 1 281.404 0.044 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000261966693 624920231 /nfs/dbraw/zinc/92/02/31/624920231.db2.gz LQVJQLJCHSTNCB-OSRDXIQISA-N 2 1 294.443 0.795 10 30 CCEEMP Cn1cc(C[NH2+]C[C@@H]2CN3CCC[C@H]3CO2)cc1C#N ZINC000300158882 354060157 /nfs/dbraw/zinc/06/01/57/354060157.db2.gz IFWOPEVSYIMICD-DZGCQCFKSA-N 2 1 274.368 0.850 10 30 CCEEMP C#CCNC(=O)[C@H](C)[NH2+]CCC[N@@H+]1CCCC[C@@H]1C ZINC000020367501 171165925 /nfs/dbraw/zinc/16/59/25/171165925.db2.gz AALRMRZACHDEMB-KBPBESRZSA-N 2 1 265.401 0.978 10 30 CCEEMP C#CCNC(=O)[C@H](C)[NH2+]CCC[N@H+]1CCCC[C@@H]1C ZINC000020367501 171165926 /nfs/dbraw/zinc/16/59/26/171165926.db2.gz AALRMRZACHDEMB-KBPBESRZSA-N 2 1 265.401 0.978 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCC(C(=O)OC)CC1 ZINC000114077833 526370695 /nfs/dbraw/zinc/37/06/95/526370695.db2.gz FNHMUJVCVCBTCM-ZDUSSCGKSA-N 2 1 296.415 0.541 10 30 CCEEMP C[NH+]=C(NCc1nc(C)no1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261983321 624974670 /nfs/dbraw/zinc/97/46/70/624974670.db2.gz PJCDWMUWCHQFGM-CMPLNLGQSA-N 2 1 294.403 0.772 10 30 CCEEMP C[NH+]=C(NCC(=O)NC(C)C)N[C@@H]1C[C@@H](C)[N@H+](C2CC2)C1 ZINC000132241356 264386327 /nfs/dbraw/zinc/38/63/27/264386327.db2.gz NCHWNAAYSXSLKX-VXGBXAGGSA-N 2 1 295.431 0.301 10 30 CCEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000261813178 329985019 /nfs/dbraw/zinc/98/50/19/329985019.db2.gz SXOYFQVIHLDART-BFHYXJOUSA-N 2 1 280.416 0.624 10 30 CCEEMP C=CCc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc(OC)c1O ZINC000263122346 330044826 /nfs/dbraw/zinc/04/48/26/330044826.db2.gz AZRRQMVRJLSDNZ-KBPBESRZSA-N 2 1 292.379 0.799 10 30 CCEEMP C[NH+]=C(NC[C@H](C)[NH+](C)C)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000261996559 631746958 /nfs/dbraw/zinc/74/69/58/631746958.db2.gz SPQCENJUBBUGRP-HZSPNIEDSA-N 3 1 283.464 0.830 10 30 CCEEMP C[NH+]=C(NC[C@H](C)[NH+](C)C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261996559 631746962 /nfs/dbraw/zinc/74/69/62/631746962.db2.gz SPQCENJUBBUGRP-HZSPNIEDSA-N 3 1 283.464 0.830 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NC[C@@](C)(O)c1ccco1 ZINC000262402225 330008107 /nfs/dbraw/zinc/00/81/07/330008107.db2.gz OGPHDOJEEPATQG-SWLSCSKDSA-N 2 1 294.399 0.746 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CC[C@H](COC)C1 ZINC000262470934 330015567 /nfs/dbraw/zinc/01/55/67/330015567.db2.gz OUFIWOZZRZVUSN-STQMWFEESA-N 2 1 268.405 0.624 10 30 CCEEMP C[NH+]=C(N[C@@H]1CC1(C)C)N[C@@H]1CC[N@@H+](CCOC)C1 ZINC000262733348 330028748 /nfs/dbraw/zinc/02/87/48/330028748.db2.gz BWCAJUFXBSTBHV-VXGBXAGGSA-N 2 1 268.405 0.671 10 30 CCEEMP C[NH+]=C(N[C@@H]1CC1(C)C)N[C@@H]1CC[N@H+](CCOC)C1 ZINC000262733348 330028750 /nfs/dbraw/zinc/02/87/50/330028750.db2.gz BWCAJUFXBSTBHV-VXGBXAGGSA-N 2 1 268.405 0.671 10 30 CCEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N1CCC(C(=O)OC)CC1 ZINC000114077835 526377243 /nfs/dbraw/zinc/37/72/43/526377243.db2.gz FNHMUJVCVCBTCM-CYBMUJFWSA-N 2 1 296.415 0.541 10 30 CCEEMP C[NH+]=C(NC[C@@H]1C[N@@H+](CC(C)C)CCO1)N[C@@H]1C[C@@H]1C ZINC000172125946 329081597 /nfs/dbraw/zinc/08/15/97/329081597.db2.gz DAYJWWQAZDSVKS-BFHYXJOUSA-N 2 1 282.432 0.917 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cnc(C)[nH]c1=O ZINC000262299047 330004985 /nfs/dbraw/zinc/00/49/85/330004985.db2.gz ZFYSWGDBEWQBMS-GFCCVEGCSA-N 2 1 292.387 0.379 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1OC ZINC000263161228 330046606 /nfs/dbraw/zinc/04/66/06/330046606.db2.gz DUHJEGVAAQPIRW-KGLIPLIRSA-N 2 1 292.379 0.930 10 30 CCEEMP C=CCOc1cccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)c1 ZINC000263219906 330048810 /nfs/dbraw/zinc/04/88/10/330048810.db2.gz LRJNQZYKWPPSJP-UKRRQHHQSA-N 2 1 262.353 0.921 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1C[NH+](C(C)C)C[C@@H]1C ZINC000261955821 624882601 /nfs/dbraw/zinc/88/26/01/624882601.db2.gz IQXBSXRKGXUGQP-SOUVJXGZSA-N 3 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000261955821 624882603 /nfs/dbraw/zinc/88/26/03/624882603.db2.gz IQXBSXRKGXUGQP-SOUVJXGZSA-N 3 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261955821 624882604 /nfs/dbraw/zinc/88/26/04/624882604.db2.gz IQXBSXRKGXUGQP-SOUVJXGZSA-N 3 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000261955821 624882605 /nfs/dbraw/zinc/88/26/05/624882605.db2.gz IQXBSXRKGXUGQP-SOUVJXGZSA-N 2 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261955821 624882606 /nfs/dbraw/zinc/88/26/06/624882606.db2.gz IQXBSXRKGXUGQP-SOUVJXGZSA-N 2 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1C[NH+](C(C)C)C[C@H]1C ZINC000261955820 631729332 /nfs/dbraw/zinc/72/93/32/631729332.db2.gz IQXBSXRKGXUGQP-QLFBSQMISA-N 3 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000261955820 631729334 /nfs/dbraw/zinc/72/93/34/631729334.db2.gz IQXBSXRKGXUGQP-QLFBSQMISA-N 3 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261955820 631729335 /nfs/dbraw/zinc/72/93/35/631729335.db2.gz IQXBSXRKGXUGQP-QLFBSQMISA-N 3 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000261955820 631729338 /nfs/dbraw/zinc/72/93/38/631729338.db2.gz IQXBSXRKGXUGQP-QLFBSQMISA-N 2 1 295.475 0.974 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261955820 631729340 /nfs/dbraw/zinc/72/93/40/631729340.db2.gz IQXBSXRKGXUGQP-QLFBSQMISA-N 2 1 295.475 0.974 10 30 CCEEMP C=CCOc1ccccc1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000263218324 389297927 /nfs/dbraw/zinc/29/79/27/389297927.db2.gz LIIFOJDCDYVWFS-KGLIPLIRSA-N 2 1 262.353 0.921 10 30 CCEEMP C[NH+]=C(NCC(=O)NC(C)C)N[C@@H]1C[C@H](C)[N@H+](C2CC2)C1 ZINC000132241570 264386723 /nfs/dbraw/zinc/38/67/23/264386723.db2.gz NCHWNAAYSXSLKX-NWDGAFQWSA-N 2 1 295.431 0.301 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CCC[C@H]1O ZINC000262503263 330018272 /nfs/dbraw/zinc/01/82/72/330018272.db2.gz ATGZVFYNLOMVKM-JHJVBQTASA-N 2 1 268.405 0.536 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178307817 189104866 /nfs/dbraw/zinc/10/48/66/189104866.db2.gz ZMDFSUWURNVETG-JSGCOSHPSA-N 2 1 274.368 0.794 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178307817 189104867 /nfs/dbraw/zinc/10/48/67/189104867.db2.gz ZMDFSUWURNVETG-JSGCOSHPSA-N 2 1 274.368 0.794 10 30 CCEEMP CC[N@H+]1CCC[C@@H](NC(=O)[C@H]([NH3+])CCCCC#N)C1 ZINC000594440496 360308851 /nfs/dbraw/zinc/30/88/51/360308851.db2.gz DPJOYDCNXCQSFS-CHWSQXEVSA-N 2 1 266.389 0.998 10 30 CCEEMP C#CCNC(N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C)=[NH+]CC ZINC000158206322 389337957 /nfs/dbraw/zinc/33/79/57/389337957.db2.gz VYDAQRMLSOACAK-QWHCGFSZSA-N 2 1 250.390 0.903 10 30 CCEEMP CC1(C)NC(=[NH2+])NC(=[NH2+])N1OCc1cccc(C#N)c1 ZINC000045324139 175359944 /nfs/dbraw/zinc/35/99/44/175359944.db2.gz RXBUDNYYVWIRLC-UHFFFAOYSA-N 2 1 272.312 0.671 10 30 CCEEMP CC[N@@H+](CCNC(=[NH2+])N1CCO[C@H](C)C1)C(C)C ZINC000262435165 330010455 /nfs/dbraw/zinc/01/04/55/330010455.db2.gz GCQYURXGXYMZHY-GFCCVEGCSA-N 2 1 256.394 0.752 10 30 CCEEMP C[NH+]=C(NCC[N@@H+](C)C1CCCC1)N[C@@H]1CCC(=O)NC1 ZINC000262785812 330031352 /nfs/dbraw/zinc/03/13/52/330031352.db2.gz MMNKAGMYMCWPAT-GFCCVEGCSA-N 2 1 295.431 0.304 10 30 CCEEMP CC1=CC[N@H+](CCNC(=[NH2+])NC[C@@H]2CCCO2)CC1 ZINC000262275158 330003460 /nfs/dbraw/zinc/00/34/60/330003460.db2.gz HSPLGCDREOLFCE-ZDUSSCGKSA-N 2 1 266.389 0.722 10 30 CCEEMP CC1=CC[N@@H+](CCNC(=[NH2+])NC[C@@H]2CCCO2)CC1 ZINC000262275158 330003461 /nfs/dbraw/zinc/00/34/61/330003461.db2.gz HSPLGCDREOLFCE-ZDUSSCGKSA-N 2 1 266.389 0.722 10 30 CCEEMP C[NH+]=C(NCCn1cc(C)cn1)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262745882 330029104 /nfs/dbraw/zinc/02/91/04/330029104.db2.gz AJACAVIAEWGBII-CYBMUJFWSA-N 2 1 290.415 0.593 10 30 CCEEMP C[NH+]=C(NCCn1cc(C)cn1)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262745882 330029105 /nfs/dbraw/zinc/02/91/05/330029105.db2.gz AJACAVIAEWGBII-CYBMUJFWSA-N 2 1 290.415 0.593 10 30 CCEEMP C[NH+]=C(NCCO)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000262785769 330031401 /nfs/dbraw/zinc/03/14/01/330031401.db2.gz MJQPDHZPSQFBNC-NSHDSACASA-N 2 1 254.378 0.161 10 30 CCEEMP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CCC[N@@H+]2C)CC1 ZINC000329561938 288104402 /nfs/dbraw/zinc/10/44/02/288104402.db2.gz MYPJIWBWESYAPE-KBPBESRZSA-N 2 1 298.431 0.383 10 30 CCEEMP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CCC[N@H+]2C)CC1 ZINC000329561938 288104405 /nfs/dbraw/zinc/10/44/05/288104405.db2.gz MYPJIWBWESYAPE-KBPBESRZSA-N 2 1 298.431 0.383 10 30 CCEEMP C#CC[N@H+](C)CCCNCc1c(C)nn(C)c1OC ZINC000328313794 623877300 /nfs/dbraw/zinc/87/73/00/623877300.db2.gz XJHCXFMMTMTBHT-UHFFFAOYSA-N 2 1 264.373 0.782 10 30 CCEEMP C#CCN(C)CCC[NH2+]Cc1c(C)nn(C)c1OC ZINC000328313794 623877302 /nfs/dbraw/zinc/87/73/02/623877302.db2.gz XJHCXFMMTMTBHT-UHFFFAOYSA-N 2 1 264.373 0.782 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CCN(C2CC2)C1 ZINC000262779824 330031172 /nfs/dbraw/zinc/03/11/72/330031172.db2.gz LGWGBQQDENUURD-OCCSQVGLSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CC[NH+](C2CC2)C1 ZINC000262779824 330031175 /nfs/dbraw/zinc/03/11/75/330031175.db2.gz LGWGBQQDENUURD-OCCSQVGLSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262779824 330031177 /nfs/dbraw/zinc/03/11/77/330031177.db2.gz LGWGBQQDENUURD-OCCSQVGLSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262779824 330031179 /nfs/dbraw/zinc/03/11/79/330031179.db2.gz LGWGBQQDENUURD-OCCSQVGLSA-N 3 1 279.432 0.482 10 30 CCEEMP C[NH+]=C(NCc1noc(C)n1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000262025111 631761021 /nfs/dbraw/zinc/76/10/21/631761021.db2.gz ZNDBPFOELBWDQE-ZYHUDNBSSA-N 2 1 294.403 0.772 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178307835 189105096 /nfs/dbraw/zinc/10/50/96/189105096.db2.gz ZMDFSUWURNVETG-GXTWGEPZSA-N 2 1 274.368 0.794 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178307835 189105097 /nfs/dbraw/zinc/10/50/97/189105097.db2.gz ZMDFSUWURNVETG-GXTWGEPZSA-N 2 1 274.368 0.794 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262767544 330030168 /nfs/dbraw/zinc/03/01/68/330030168.db2.gz GPTLVYMEPBOZIT-GUTXKFCHSA-N 2 1 294.443 0.939 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262767544 330030171 /nfs/dbraw/zinc/03/01/71/330030171.db2.gz GPTLVYMEPBOZIT-GUTXKFCHSA-N 2 1 294.443 0.939 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1OC ZINC000263161230 330046599 /nfs/dbraw/zinc/04/65/99/330046599.db2.gz DUHJEGVAAQPIRW-UONOGXRCSA-N 2 1 292.379 0.930 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1OC ZINC000263161226 330046620 /nfs/dbraw/zinc/04/66/20/330046620.db2.gz DUHJEGVAAQPIRW-KBPBESRZSA-N 2 1 292.379 0.930 10 30 CCEEMP C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000262326082 330006172 /nfs/dbraw/zinc/00/61/72/330006172.db2.gz TXWZQOGOSBZFQR-GFCCVEGCSA-N 2 1 295.431 0.257 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1C[C@@H](C)[N@H+](C2CC2)C1 ZINC000262791786 330031796 /nfs/dbraw/zinc/03/17/96/330031796.db2.gz OKQFFRXGCKREST-COMQUAJESA-N 2 1 294.443 0.938 10 30 CCEEMP C[NH+]=C(NCC(=O)NC(C)C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000245613790 649646551 /nfs/dbraw/zinc/64/65/51/649646551.db2.gz MBVVYVCTTNRFCI-QWHCGFSZSA-N 2 1 297.447 0.405 10 30 CCEEMP CC#CCN1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000119180409 267306053 /nfs/dbraw/zinc/30/60/53/267306053.db2.gz XNLIAXJHLDMGJY-INIZCTEOSA-N 2 1 279.428 0.737 10 30 CCEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000261813188 329985013 /nfs/dbraw/zinc/98/50/13/329985013.db2.gz SXOYFQVIHLDART-MELADBBJSA-N 2 1 280.416 0.624 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000262196496 330001616 /nfs/dbraw/zinc/00/16/16/330001616.db2.gz ZOKBYKASSSOLBF-ZFWWWQNUSA-N 2 1 262.353 0.921 10 30 CCEEMP C[NH+]=C(NCC(=O)NC1CC1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261958239 631731303 /nfs/dbraw/zinc/73/13/03/631731303.db2.gz JJRSCFURJDLKGP-WCQYABFASA-N 2 1 295.431 0.159 10 30 CCEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1C[C@H]1C ZINC000262792865 330031810 /nfs/dbraw/zinc/03/18/10/330031810.db2.gz OQLDWLFNQALPIO-NQBHXWOUSA-N 2 1 270.446 0.997 10 30 CCEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@@H]1CCCC(=O)N1 ZINC000262926048 330036916 /nfs/dbraw/zinc/03/69/16/330036916.db2.gz ZVAPMZLLJSSBPM-RYUDHWBXSA-N 2 1 281.404 0.044 10 30 CCEEMP CC[N@@H+](CCO)Cc1ccc(F)c(C#CC[NH3+])c1 ZINC000049609417 521122000 /nfs/dbraw/zinc/12/20/00/521122000.db2.gz JCXDQRIJEFMIRI-UHFFFAOYSA-N 2 1 250.317 0.950 10 30 CCEEMP COc1ccc(C#CC[NH3+])cc1C[N@H+]1CC[C@@H](O)C1 ZINC000061711461 523514025 /nfs/dbraw/zinc/51/40/25/523514025.db2.gz YVSSJYBYAUMKPB-CQSZACIVSA-N 2 1 260.337 0.572 10 30 CCEEMP C[NH+]=C(NC[C@@H]1COCCO1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261980190 624962301 /nfs/dbraw/zinc/96/23/01/624962301.db2.gz OSJSVGWGYRBDNQ-BFHYXJOUSA-N 2 1 298.431 0.296 10 30 CCEEMP C[NH+]=C(NCC1(O)CCC1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000262012606 631755376 /nfs/dbraw/zinc/75/53/76/631755376.db2.gz WYJXMAFKJUKUOR-QWHCGFSZSA-N 2 1 282.432 0.795 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCOC1)NC[C@@H]1CCC[N@H+]1C ZINC000262832190 330034714 /nfs/dbraw/zinc/03/47/14/330034714.db2.gz RRTXHYKUXAHPDW-RYUDHWBXSA-N 2 1 254.378 0.282 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCCO1)NC[C@@H]1CCC[N@H+]1C ZINC000113869205 528809275 /nfs/dbraw/zinc/80/92/75/528809275.db2.gz JYDPAERJVGAABX-STQMWFEESA-N 2 1 268.405 0.815 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000249839931 261258698 /nfs/dbraw/zinc/25/86/98/261258698.db2.gz NMASOULQNADSRA-RQJABVFESA-N 2 1 280.416 0.943 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000249839937 261258707 /nfs/dbraw/zinc/25/87/07/261258707.db2.gz NMASOULQNADSRA-XJFOESAGSA-N 2 1 280.416 0.943 10 30 CCEEMP C[NH+]=C(NCCNC(C)=O)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000262882542 330036009 /nfs/dbraw/zinc/03/60/09/330036009.db2.gz FPPHKALEDWDFIR-ZDUSSCGKSA-N 2 1 295.431 0.304 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000105862500 330330513 /nfs/dbraw/zinc/33/05/13/330330513.db2.gz OZMHUSFFPRXCMH-KGLIPLIRSA-N 2 1 295.427 0.149 10 30 CCEEMP CC[N@@H+](CCO)Cc1ccc(F)cc1C#CC[NH3+] ZINC000049609416 521121977 /nfs/dbraw/zinc/12/19/77/521121977.db2.gz DQQHGSKZPXKBPU-UHFFFAOYSA-N 2 1 250.317 0.950 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCO[C@@H](COC)C1 ZINC000261644270 624812985 /nfs/dbraw/zinc/81/29/85/624812985.db2.gz ALJDAEVIWZJILR-QWHCGFSZSA-N 2 1 284.404 0.003 10 30 CCEEMP C[NH+]=C(NC[C@H](C)[NH+](C)C)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000261996566 631747106 /nfs/dbraw/zinc/74/71/06/631747106.db2.gz SPQCENJUBBUGRP-MELADBBJSA-N 3 1 283.464 0.830 10 30 CCEEMP C[NH+]=C(NC[C@H](C)[NH+](C)C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261996566 631747116 /nfs/dbraw/zinc/74/71/16/631747116.db2.gz SPQCENJUBBUGRP-MELADBBJSA-N 3 1 283.464 0.830 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000247200871 389236735 /nfs/dbraw/zinc/23/67/35/389236735.db2.gz OZMHUSFFPRXCMH-ZIAGYGMSSA-N 2 1 295.427 0.149 10 30 CCEEMP C[NH+]=C(NCCn1cc(C)cn1)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262745883 330028950 /nfs/dbraw/zinc/02/89/50/330028950.db2.gz AJACAVIAEWGBII-ZDUSSCGKSA-N 2 1 290.415 0.593 10 30 CCEEMP C[NH+]=C(NCCn1cc(C)cn1)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262745883 330028952 /nfs/dbraw/zinc/02/89/52/330028952.db2.gz AJACAVIAEWGBII-ZDUSSCGKSA-N 2 1 290.415 0.593 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@H]1CCN(C2CC2)C1 ZINC000262808225 330033042 /nfs/dbraw/zinc/03/30/42/330033042.db2.gz QKQSIZFFNMOOBG-ZFWWWQNUSA-N 3 1 293.459 0.872 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N[C@H]1CC[NH+](C2CC2)C1 ZINC000262808225 330033043 /nfs/dbraw/zinc/03/30/43/330033043.db2.gz QKQSIZFFNMOOBG-ZFWWWQNUSA-N 3 1 293.459 0.872 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@H]1CC[NH+](C2CC2)C1 ZINC000262808225 330033044 /nfs/dbraw/zinc/03/30/44/330033044.db2.gz QKQSIZFFNMOOBG-ZFWWWQNUSA-N 3 1 293.459 0.872 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[NH+]1C)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262808225 330033046 /nfs/dbraw/zinc/03/30/46/330033046.db2.gz QKQSIZFFNMOOBG-ZFWWWQNUSA-N 3 1 293.459 0.872 10 30 CCEEMP CN1CCO[C@H](CNC(=O)N[C@@H]2CC[N@H+](C3CC3)C2)C1 ZINC000329480089 389166727 /nfs/dbraw/zinc/16/67/27/389166727.db2.gz VKSXTQLKLXKXIB-DGCLKSJQSA-N 2 1 282.388 0.057 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CC[C@@]2(CCOC2)C1 ZINC000261991806 631745183 /nfs/dbraw/zinc/74/51/83/631745183.db2.gz RLUMQVKZQVLHIZ-DZGCQCFKSA-N 2 1 280.416 0.768 10 30 CCEEMP CCC[N@H+](CC(=O)N(C)CCC#N)C1CC[NH2+]CC1 ZINC000037539068 173259971 /nfs/dbraw/zinc/25/99/71/173259971.db2.gz HCHVFBMOUOCHDH-UHFFFAOYSA-N 2 1 266.389 0.822 10 30 CCEEMP CCC[N@@H+](CC(=O)N(C)CCC#N)C1CC[NH2+]CC1 ZINC000037539068 173259972 /nfs/dbraw/zinc/25/99/72/173259972.db2.gz HCHVFBMOUOCHDH-UHFFFAOYSA-N 2 1 266.389 0.822 10 30 CCEEMP C=CCOc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000262196494 330001613 /nfs/dbraw/zinc/00/16/13/330001613.db2.gz ZOKBYKASSSOLBF-HIFRSBDPSA-N 2 1 262.353 0.921 10 30 CCEEMP CC1=CC[N@H+](CCNC(=[NH2+])N2CCO[C@H](C)C2)CC1 ZINC000262479286 330016691 /nfs/dbraw/zinc/01/66/91/330016691.db2.gz QYAKBKLSNDYDKX-CYBMUJFWSA-N 2 1 266.389 0.674 10 30 CCEEMP CC1=CC[N@@H+](CCNC(=[NH2+])N2CCO[C@H](C)C2)CC1 ZINC000262479286 330016692 /nfs/dbraw/zinc/01/66/92/330016692.db2.gz QYAKBKLSNDYDKX-CYBMUJFWSA-N 2 1 266.389 0.674 10 30 CCEEMP C[NH+]=C(NCCNC(C)=O)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000262882537 330036104 /nfs/dbraw/zinc/03/61/04/330036104.db2.gz FPPHKALEDWDFIR-CYBMUJFWSA-N 2 1 295.431 0.304 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000190092650 264390898 /nfs/dbraw/zinc/39/08/98/264390898.db2.gz NMASOULQNADSRA-AAVRWANBSA-N 2 1 280.416 0.943 10 30 CCEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1CC[N@@H+](CCOC)C1 ZINC000262782460 330031184 /nfs/dbraw/zinc/03/11/84/330031184.db2.gz LTKNUFIQYJWLDQ-QJPTWQEYSA-N 2 1 254.378 0.281 10 30 CCEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1CC[N@H+](CCOC)C1 ZINC000262782460 330031186 /nfs/dbraw/zinc/03/11/86/330031186.db2.gz LTKNUFIQYJWLDQ-QJPTWQEYSA-N 2 1 254.378 0.281 10 30 CCEEMP C[NH+]=C(NCCO)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000262785768 330031362 /nfs/dbraw/zinc/03/13/62/330031362.db2.gz MJQPDHZPSQFBNC-LLVKDONJSA-N 2 1 254.378 0.161 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262794134 330032037 /nfs/dbraw/zinc/03/20/37/330032037.db2.gz PDGGQGWMQFZVIR-SCRDCRAPSA-N 2 1 280.416 0.549 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262794134 330032038 /nfs/dbraw/zinc/03/20/38/330032038.db2.gz PDGGQGWMQFZVIR-SCRDCRAPSA-N 2 1 280.416 0.549 10 30 CCEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)NC[C@@H]1CCCO1 ZINC000113862079 526413897 /nfs/dbraw/zinc/41/38/97/526413897.db2.gz DUBZVYFFFLMVMN-NEPJUHHUSA-N 2 1 254.378 0.425 10 30 CCEEMP N#CCCCC[C@@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000594438294 360306778 /nfs/dbraw/zinc/30/67/78/360306778.db2.gz NUIOESUWWXXLHC-QWHCGFSZSA-N 2 1 264.373 0.704 10 30 CCEEMP C[N@H+](C[C@H]1CC[NH+](C)C1)CC1(C=O)CCOCC1 ZINC000071191244 176069718 /nfs/dbraw/zinc/06/97/18/176069718.db2.gz KEWUIAQEWRIOJO-ZDUSSCGKSA-N 2 1 254.374 0.866 10 30 CCEEMP C[N@@H+](C[C@H]1CC[NH+](C)C1)CC1(C=O)CCOCC1 ZINC000071191244 176069720 /nfs/dbraw/zinc/06/97/20/176069720.db2.gz KEWUIAQEWRIOJO-ZDUSSCGKSA-N 2 1 254.374 0.866 10 30 CCEEMP C[NH+](C[C@H]1CC[N@H+](C)C1)CC1(C=O)CCOCC1 ZINC000071191244 176069722 /nfs/dbraw/zinc/06/97/22/176069722.db2.gz KEWUIAQEWRIOJO-ZDUSSCGKSA-N 2 1 254.374 0.866 10 30 CCEEMP C[NH+](C[C@H]1CC[N@@H+](C)C1)CC1(C=O)CCOCC1 ZINC000071191244 176069724 /nfs/dbraw/zinc/06/97/24/176069724.db2.gz KEWUIAQEWRIOJO-ZDUSSCGKSA-N 2 1 254.374 0.866 10 30 CCEEMP CC[N@@H+](CCO)Cc1ccc(C#CC[NH3+])cc1F ZINC000049609414 521119602 /nfs/dbraw/zinc/11/96/02/521119602.db2.gz FIBYIBASYHNVOC-UHFFFAOYSA-N 2 1 250.317 0.950 10 30 CCEEMP CC[NH+]=C(NC[C@H]1CCC[N@H+]1C)NC[C@@H]1CCCO1 ZINC000113869208 528828497 /nfs/dbraw/zinc/82/84/97/528828497.db2.gz JYDPAERJVGAABX-OLZOCXBDSA-N 2 1 268.405 0.815 10 30 CCEEMP CCN(CCC#N)C(=O)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038043351 279172955 /nfs/dbraw/zinc/17/29/55/279172955.db2.gz IBBLZUXIIKRPCN-AWEZNQCLSA-N 2 1 278.400 0.965 10 30 CCEEMP CCN(CCC#N)C(=O)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038043351 279172958 /nfs/dbraw/zinc/17/29/58/279172958.db2.gz IBBLZUXIIKRPCN-AWEZNQCLSA-N 2 1 278.400 0.965 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262794132 330031985 /nfs/dbraw/zinc/03/19/85/330031985.db2.gz PDGGQGWMQFZVIR-OBJOEFQTSA-N 2 1 280.416 0.549 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262794132 330031987 /nfs/dbraw/zinc/03/19/87/330031987.db2.gz PDGGQGWMQFZVIR-OBJOEFQTSA-N 2 1 280.416 0.549 10 30 CCEEMP CC[N@H+]1CCC[C@H]1CN(C)C(NCC1(O)CCC1)=[NH+]C ZINC000262796334 330032006 /nfs/dbraw/zinc/03/20/06/330032006.db2.gz PSQSHDIDYZONPH-ZDUSSCGKSA-N 2 1 282.432 0.893 10 30 CCEEMP CN(C)C(=[NH+]C[C@@H]1C[N@@H+](C2CC2)CCO1)N(C)C ZINC000262720795 330028648 /nfs/dbraw/zinc/02/86/48/330028648.db2.gz VFGUQXOUAJBKCG-GFCCVEGCSA-N 2 1 254.378 0.329 10 30 CCEEMP CN(C)C(=[NH+]C[C@@H]1C[N@H+](C2CC2)CCO1)N(C)C ZINC000262720795 330028650 /nfs/dbraw/zinc/02/86/50/330028650.db2.gz VFGUQXOUAJBKCG-GFCCVEGCSA-N 2 1 254.378 0.329 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000247234777 389237942 /nfs/dbraw/zinc/23/79/42/389237942.db2.gz ZMDFSUWURNVETG-TZMCWYRMSA-N 2 1 274.368 0.794 10 30 CCEEMP C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000247234777 389237944 /nfs/dbraw/zinc/23/79/44/389237944.db2.gz ZMDFSUWURNVETG-TZMCWYRMSA-N 2 1 274.368 0.794 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262767555 330030094 /nfs/dbraw/zinc/03/00/94/330030094.db2.gz GPTLVYMEPBOZIT-YDHLFZDLSA-N 2 1 294.443 0.939 10 30 CCEEMP CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262767555 330030096 /nfs/dbraw/zinc/03/00/96/330030096.db2.gz GPTLVYMEPBOZIT-YDHLFZDLSA-N 2 1 294.443 0.939 10 30 CCEEMP CN1CCO[C@H](CNC(=O)N[C@H]2CC[N@H+](C3CC3)C2)C1 ZINC000329480090 389166446 /nfs/dbraw/zinc/16/64/46/389166446.db2.gz VKSXTQLKLXKXIB-WCQYABFASA-N 2 1 282.388 0.057 10 30 CCEEMP C[N@H+](CC[C@@H](C#N)NC1CC1)C[C@@H]1CC[NH+](C)C1 ZINC000071190732 176068994 /nfs/dbraw/zinc/06/89/94/176068994.db2.gz LXEUQCHYGHEPLK-OCCSQVGLSA-N 2 1 250.390 0.904 10 30 CCEEMP C[N@@H+](CC[C@@H](C#N)NC1CC1)C[C@@H]1CC[NH+](C)C1 ZINC000071190732 176068995 /nfs/dbraw/zinc/06/89/95/176068995.db2.gz LXEUQCHYGHEPLK-OCCSQVGLSA-N 2 1 250.390 0.904 10 30 CCEEMP C[NH+](CC[C@@H](C#N)NC1CC1)C[C@@H]1CC[N@H+](C)C1 ZINC000071190732 176068997 /nfs/dbraw/zinc/06/89/97/176068997.db2.gz LXEUQCHYGHEPLK-OCCSQVGLSA-N 2 1 250.390 0.904 10 30 CCEEMP C[NH+](CC[C@@H](C#N)NC1CC1)C[C@@H]1CC[N@@H+](C)C1 ZINC000071190732 176068998 /nfs/dbraw/zinc/06/89/98/176068998.db2.gz LXEUQCHYGHEPLK-OCCSQVGLSA-N 2 1 250.390 0.904 10 30 CCEEMP C=CCc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc(OC)c1O ZINC000263122348 330044793 /nfs/dbraw/zinc/04/47/93/330044793.db2.gz AZRRQMVRJLSDNZ-KGLIPLIRSA-N 2 1 292.379 0.799 10 30 CCEEMP C[NH+]=C(NCCn1ccnc1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261971665 631740331 /nfs/dbraw/zinc/74/03/31/631740331.db2.gz MXWNRXNLKFTSPS-UONOGXRCSA-N 2 1 292.431 0.777 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CC[C@]2(CCOC2)C1 ZINC000261991811 631745238 /nfs/dbraw/zinc/74/52/38/631745238.db2.gz RLUMQVKZQVLHIZ-ZFWWWQNUSA-N 2 1 280.416 0.768 10 30 CCEEMP C=CCOc1cccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)c1 ZINC000263219904 330049658 /nfs/dbraw/zinc/04/96/58/330049658.db2.gz LRJNQZYKWPPSJP-DZGCQCFKSA-N 2 1 262.353 0.921 10 30 CCEEMP C=CCOc1cccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)c1 ZINC000263219907 330049772 /nfs/dbraw/zinc/04/97/72/330049772.db2.gz LRJNQZYKWPPSJP-ZFWWWQNUSA-N 2 1 262.353 0.921 10 30 CCEEMP N#CCCCC[C@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000594438293 360307696 /nfs/dbraw/zinc/30/76/96/360307696.db2.gz NUIOESUWWXXLHC-OLZOCXBDSA-N 2 1 264.373 0.704 10 30 CCEEMP C[NH+]=C(NCc1noc(C)n1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000158430819 649306141 /nfs/dbraw/zinc/30/61/41/649306141.db2.gz ZNDBPFOELBWDQE-CMPLNLGQSA-N 2 1 294.403 0.772 10 30 CCEEMP CC[N@H+]1CCC[C@@H](NC(=O)[C@@H]([NH3+])CCCCC#N)C1 ZINC000594440497 360310504 /nfs/dbraw/zinc/31/05/04/360310504.db2.gz DPJOYDCNXCQSFS-OLZOCXBDSA-N 2 1 266.389 0.998 10 30 CCEEMP C=CCc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc(OC)c1O ZINC000263122350 330044725 /nfs/dbraw/zinc/04/47/25/330044725.db2.gz AZRRQMVRJLSDNZ-UONOGXRCSA-N 2 1 292.379 0.799 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@@H+](CCC)C1CC[NH2+]CC1 ZINC000037539356 173259548 /nfs/dbraw/zinc/25/95/48/173259548.db2.gz LELYLWPFXCAWQB-LBPRGKRZSA-N 2 1 251.374 0.588 10 30 CCEEMP C#CCNC(=O)[C@H](C)[N@H+](CCC)C1CC[NH2+]CC1 ZINC000037539356 173259551 /nfs/dbraw/zinc/25/95/51/173259551.db2.gz LELYLWPFXCAWQB-LBPRGKRZSA-N 2 1 251.374 0.588 10 30 CCEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCC[C@@H]1O ZINC000262503267 330018391 /nfs/dbraw/zinc/01/83/91/330018391.db2.gz ATGZVFYNLOMVKM-XQQFMLRXSA-N 2 1 268.405 0.536 10 30 CCEEMP C[NH+]=C(NCC[N@@H+](C)C1CCCC1)N[C@H]1CCC(=O)NC1 ZINC000262785814 330031373 /nfs/dbraw/zinc/03/13/73/330031373.db2.gz MMNKAGMYMCWPAT-LBPRGKRZSA-N 2 1 295.431 0.304 10 30 CCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N(C)C[C@@H]1CCOC1 ZINC000261726194 631549951 /nfs/dbraw/zinc/54/99/51/631549951.db2.gz XPFTYLARUHCFDA-STQMWFEESA-N 2 1 268.405 0.624 10 30 CCEEMP