smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@@H](NS(=O)(=O)Cc2ccccc2)c2[nH+]ccn2C)cc1 ZINC000094968579 206112250 /nfs/dbraw/zinc/11/22/50/206112250.db2.gz SKKIITPDWGIOBI-LJQANCHMSA-N 1 2 384.505 2.695 50 10 GFCALO Cc1cccc(C[N@@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2CCO)n1 ZINC000096865197 570232818 /nfs/dbraw/zinc/23/28/18/570232818.db2.gz CJOSCGTUAXWAKI-IBGZPJMESA-N 1 2 375.900 2.818 50 10 GFCALO Cc1cccc(C[N@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2CCO)n1 ZINC000096865197 570232821 /nfs/dbraw/zinc/23/28/21/570232821.db2.gz CJOSCGTUAXWAKI-IBGZPJMESA-N 1 2 375.900 2.818 50 10 GFCALO Cc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733529 570541654 /nfs/dbraw/zinc/54/16/54/570541654.db2.gz QINSMSJRZMTNDQ-QFIPXVFZSA-N 1 2 379.504 2.791 50 10 GFCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000000639516 570213390 /nfs/dbraw/zinc/21/33/90/570213390.db2.gz IBEWMFVUBLAYJT-SILNSSARSA-N 1 2 393.512 2.934 50 10 GFCALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000025748332 570418810 /nfs/dbraw/zinc/41/88/10/570418810.db2.gz IFMZUHZEJRJUQE-UHFFFAOYSA-N 1 2 390.480 2.527 50 10 GFCALO CN1CCc2cc([C@H](CNC(=O)c3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000022733324 570540938 /nfs/dbraw/zinc/54/09/38/570540938.db2.gz PJSVKKLRSYUBBZ-NRFANRHFSA-N 1 2 383.467 2.621 50 10 GFCALO CC(C)(C(=O)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1)c1ccccc1 ZINC000012943026 570316058 /nfs/dbraw/zinc/31/60/58/570316058.db2.gz GDGVDBHURKRVOU-UHFFFAOYSA-N 1 2 382.460 2.743 50 10 GFCALO CN1CCc2cc([C@@H](CNC(=O)c3cccc(F)c3)[NH+]3CCOCC3)ccc21 ZINC000022733349 570541469 /nfs/dbraw/zinc/54/14/69/570541469.db2.gz NZGIUOZLIJLAHO-OAQYLSRUSA-N 1 2 383.467 2.621 50 10 GFCALO COc1ccc(C[N@H+](C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c(O)c1 ZINC000012037232 204369368 /nfs/dbraw/zinc/36/93/68/204369368.db2.gz XAXFLZBTWNFAOM-HNNXBMFYSA-N 1 2 378.498 2.525 50 10 GFCALO COc1ccc(C[N@@H+](C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c(O)c1 ZINC000012037232 204369372 /nfs/dbraw/zinc/36/93/72/204369372.db2.gz XAXFLZBTWNFAOM-HNNXBMFYSA-N 1 2 378.498 2.525 50 10 GFCALO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)CSC(C)C)C3)CC2)cc1 ZINC000072150553 136167063 /nfs/dbraw/zinc/16/70/63/136167063.db2.gz WXUUFJAKBOKDPR-IBGZPJMESA-N 1 2 391.581 2.950 50 10 GFCALO Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)o3)C2=O)c1 ZINC000025180163 524534189 /nfs/dbraw/zinc/53/41/89/524534189.db2.gz SWBDMHJCXXGUKO-GHRIWEEISA-N 1 2 394.431 2.847 50 10 GFCALO O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019948921 570233464 /nfs/dbraw/zinc/23/34/64/570233464.db2.gz UOFQFZPKGGLBPR-SEYXRHQNSA-N 1 2 376.844 2.723 50 10 GFCALO COc1ccccc1/C=C1\SC(=S)N(CCC[NH+]2CCOCC2)C1=O ZINC000020227105 551115642 /nfs/dbraw/zinc/11/56/42/551115642.db2.gz RYLSDNILOZGMGK-SSZFMOIBSA-N 1 2 378.519 2.619 50 10 GFCALO CN(C)c1ccc([C@H](NS(=O)(=O)Cc2ccccc2)c2[nH+]ccn2C)cc1 ZINC000094968581 206112656 /nfs/dbraw/zinc/11/26/56/206112656.db2.gz SKKIITPDWGIOBI-IBGZPJMESA-N 1 2 384.505 2.695 50 10 GFCALO CCn1cc(/C=C2\SC(N3CC[NH+](Cc4ccc(C)cc4)CC3)=NC2=O)cn1 ZINC000036621531 205019783 /nfs/dbraw/zinc/01/97/83/205019783.db2.gz YIEOUGTVRYTBHV-UNOMPAQXSA-N 1 2 395.532 3.000 50 10 GFCALO CN1CCc2cc([C@@H](CNC(=O)CCc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000022733361 570541637 /nfs/dbraw/zinc/54/16/37/570541637.db2.gz UGQVSEDGYTVTTJ-HSZRJFAPSA-N 1 2 393.531 2.801 50 10 GFCALO COc1ccc(N2CCN(C(=O)c3ccc(Cn4cc[nH+]c4)o3)[C@H](C)C2)cc1 ZINC000072409282 136169592 /nfs/dbraw/zinc/16/95/92/136169592.db2.gz BNYBKMWNPZWQJK-MRXNPFEDSA-N 1 2 380.448 2.884 50 10 GFCALO O=C1NC(=S)NC(=O)C1=Cc1[nH+]c(-c2cccc([N+](=O)[O-])c2)n2ccccc12 ZINC000001795058 570425062 /nfs/dbraw/zinc/42/50/62/570425062.db2.gz VAUOSHAYGZZGEW-UHFFFAOYSA-N 1 2 393.384 2.664 50 10 GFCALO Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000027902587 570444546 /nfs/dbraw/zinc/44/45/46/570444546.db2.gz RECTWNQQFNVYEQ-UHFFFAOYSA-N 1 2 380.448 2.594 50 10 GFCALO CN1CCc2cc([C@H](CNC(=O)c3cccc(F)c3)[NH+]3CCOCC3)ccc21 ZINC000022733352 570541249 /nfs/dbraw/zinc/54/12/49/570541249.db2.gz NZGIUOZLIJLAHO-NRFANRHFSA-N 1 2 383.467 2.621 50 10 GFCALO COc1cccc(C[N@H+](C)Cc2nnc(SC)n2C[C@H]2CCCO2)c1O ZINC000014985072 207038866 /nfs/dbraw/zinc/03/88/66/207038866.db2.gz HSGJRFRBDCPQDY-CQSZACIVSA-N 1 2 378.498 2.525 50 10 GFCALO COc1cccc(C[N@@H+](C)Cc2nnc(SC)n2C[C@H]2CCCO2)c1O ZINC000014985072 207038869 /nfs/dbraw/zinc/03/88/69/207038869.db2.gz HSGJRFRBDCPQDY-CQSZACIVSA-N 1 2 378.498 2.525 50 10 GFCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(F)c(F)c2)[NH+]2CCOCC2)cc1 ZINC000020603848 207205614 /nfs/dbraw/zinc/20/56/14/207205614.db2.gz GFTKAYRCNKWURE-HXUWFJFHSA-N 1 2 389.446 2.834 50 10 GFCALO CN1CCc2cc([C@H](CNC(=O)Cc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000023857378 570333604 /nfs/dbraw/zinc/33/36/04/570333604.db2.gz RHINHSXZGCWGOS-QFIPXVFZSA-N 1 2 397.494 2.550 50 10 GFCALO CCc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524731941 570766904 /nfs/dbraw/zinc/76/69/04/570766904.db2.gz PYABLLZFIORIDT-ZBFHGGJFSA-N 1 2 392.455 2.842 50 10 GFCALO CCc1cc(=O)oc2c1ccc(O)c2C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524731941 570766907 /nfs/dbraw/zinc/76/69/07/570766907.db2.gz PYABLLZFIORIDT-ZBFHGGJFSA-N 1 2 392.455 2.842 50 10 GFCALO Cc1cccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000022664824 207259202 /nfs/dbraw/zinc/25/92/02/207259202.db2.gz BSVNFBYTFXUSQZ-QFIPXVFZSA-N 1 2 381.520 2.793 50 10 GFCALO Cc1cccc(C[N@@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@H]2CCO)n1 ZINC000104539778 570260060 /nfs/dbraw/zinc/26/00/60/570260060.db2.gz CJOSCGTUAXWAKI-LJQANCHMSA-N 1 2 375.900 2.818 50 10 GFCALO Cc1cccc(C[N@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@H]2CCO)n1 ZINC000104539778 570260063 /nfs/dbraw/zinc/26/00/63/570260063.db2.gz CJOSCGTUAXWAKI-LJQANCHMSA-N 1 2 375.900 2.818 50 10 GFCALO CN1CCc2cc([C@@H](CNC(=O)c3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000022733321 570540885 /nfs/dbraw/zinc/54/08/85/570540885.db2.gz PJSVKKLRSYUBBZ-OAQYLSRUSA-N 1 2 383.467 2.621 50 10 GFCALO CC[NH+](CC)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)cc1 ZINC000001160882 206361618 /nfs/dbraw/zinc/36/16/18/206361618.db2.gz UMQAKZYVUCWFFU-UHFFFAOYSA-N 1 2 380.448 2.690 50 10 GFCALO CN1CCc2cc([C@@H](CNC(=O)NCc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000035597235 570400046 /nfs/dbraw/zinc/40/00/46/570400046.db2.gz KIICIIKTQBRXDN-JOCHJYFZSA-N 1 2 394.519 2.552 50 10 GFCALO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2[nH+]1 ZINC000017130493 207084788 /nfs/dbraw/zinc/08/47/88/207084788.db2.gz YTZAYFFVVBXAIZ-XNTDXEJSSA-N 1 2 375.388 2.759 50 10 GFCALO Cc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000022664897 207259584 /nfs/dbraw/zinc/25/95/84/207259584.db2.gz HPUBIZYGMLTYML-QFIPXVFZSA-N 1 2 397.519 2.630 50 10 GFCALO Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)o3)C2=O)c1 ZINC000013546794 570757433 /nfs/dbraw/zinc/75/74/33/570757433.db2.gz SWBDMHJCXXGUKO-LGMDPLHJSA-N 1 2 394.431 2.847 50 10 GFCALO C[C@@H]1C[C@@H]1c1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)o1 ZINC000096935907 206302267 /nfs/dbraw/zinc/30/22/67/206302267.db2.gz PGGPPNOZOKSMQJ-DMOJTXGPSA-N 1 2 378.519 2.936 50 10 GFCALO Cc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733212 570540822 /nfs/dbraw/zinc/54/08/22/570540822.db2.gz PWKAMJCBJXAZFF-JOCHJYFZSA-N 1 2 379.504 2.791 50 10 GFCALO COc1ccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000096930810 206302366 /nfs/dbraw/zinc/30/23/66/206302366.db2.gz UPFIRWORVQPTFX-DTQAZKPQSA-N 1 2 378.519 2.619 50 10 GFCALO Cc1cccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000022664885 570487675 /nfs/dbraw/zinc/48/76/75/570487675.db2.gz JOJXKGYZRWMQCG-JOCHJYFZSA-N 1 2 397.519 2.630 50 10 GFCALO CSc1nnc(C[N@H+](C)Cc2ccc(N(C)C)cc2)n1C[C@@H]1CCCO1 ZINC000014997474 570870920 /nfs/dbraw/zinc/87/09/20/570870920.db2.gz QNNYMHBUMDZLAH-KRWDZBQOSA-N 1 2 375.542 2.877 50 10 GFCALO CSc1nnc(C[N@@H+](C)Cc2ccc(N(C)C)cc2)n1C[C@@H]1CCCO1 ZINC000014997474 570870925 /nfs/dbraw/zinc/87/09/25/570870925.db2.gz QNNYMHBUMDZLAH-KRWDZBQOSA-N 1 2 375.542 2.877 50 10 GFCALO Cc1nn(C)c(C)c1C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000020606677 210351728 /nfs/dbraw/zinc/35/17/28/210351728.db2.gz YWGUYTZRTFCJEN-UYRXBGFRSA-N 1 2 395.532 2.825 50 10 GFCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)Cn1c(=O)scc1C(F)(F)F ZINC000072312375 570648159 /nfs/dbraw/zinc/64/81/59/570648159.db2.gz SDBXJOJJPQOBPO-UHFFFAOYSA-N 1 2 387.427 2.855 50 10 GFCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)Cn1c(=O)scc1C(F)(F)F ZINC000072312375 570648165 /nfs/dbraw/zinc/64/81/65/570648165.db2.gz SDBXJOJJPQOBPO-UHFFFAOYSA-N 1 2 387.427 2.855 50 10 GFCALO CSc1nnc(C[N@H+](C)Cc2ccc(N(C)C)cc2)n1C[C@H]1CCCO1 ZINC000014997477 570870872 /nfs/dbraw/zinc/87/08/72/570870872.db2.gz QNNYMHBUMDZLAH-QGZVFWFLSA-N 1 2 375.542 2.877 50 10 GFCALO CSc1nnc(C[N@@H+](C)Cc2ccc(N(C)C)cc2)n1C[C@H]1CCCO1 ZINC000014997477 570870877 /nfs/dbraw/zinc/87/08/77/570870877.db2.gz QNNYMHBUMDZLAH-QGZVFWFLSA-N 1 2 375.542 2.877 50 10 GFCALO O=C1/C(=C/c2ccc(F)cc2F)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014199447 210109775 /nfs/dbraw/zinc/10/97/75/210109775.db2.gz MAFBRAKMLOYRGO-GDNBJRDFSA-N 1 2 384.473 2.888 50 10 GFCALO COc1ccc2c(c1)CCCN2CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000040062889 132393452 /nfs/dbraw/zinc/39/34/52/132393452.db2.gz MCHULMUOJBJWJH-UHFFFAOYSA-N 1 2 380.492 2.582 50 10 GFCALO COCC[NH2+]Cc1c(O)ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc21 ZINC000013690253 210081012 /nfs/dbraw/zinc/08/10/12/210081012.db2.gz UWDHMSBCBOZASF-UHFFFAOYSA-N 1 2 385.416 2.919 50 10 GFCALO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=CNCCc2c[nH]c[nH+]2)cc1 ZINC000006024920 570464528 /nfs/dbraw/zinc/46/45/28/570464528.db2.gz ORSRSFUDNCAXRU-ZHZULCJRSA-N 1 2 387.443 2.885 50 10 GFCALO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=CNCCc2c[nH+]c[nH]2)cc1 ZINC000006024920 570464531 /nfs/dbraw/zinc/46/45/31/570464531.db2.gz ORSRSFUDNCAXRU-ZHZULCJRSA-N 1 2 387.443 2.885 50 10 GFCALO CCOc1cccc(CN2CC[N@H+](Cc3ccsc3)[C@H](CCO)C2)c1O ZINC000039485036 570592932 /nfs/dbraw/zinc/59/29/32/570592932.db2.gz VOUMDVDAFHYTEL-GOSISDBHSA-N 1 2 376.522 2.921 50 10 GFCALO CCOc1cccc(CN2CC[N@@H+](Cc3ccsc3)[C@H](CCO)C2)c1O ZINC000039485036 570592935 /nfs/dbraw/zinc/59/29/35/570592935.db2.gz VOUMDVDAFHYTEL-GOSISDBHSA-N 1 2 376.522 2.921 50 10 GFCALO COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000020603905 210351314 /nfs/dbraw/zinc/35/13/14/210351314.db2.gz XGVBOZBSCSSRCU-OAQYLSRUSA-N 1 2 383.492 2.565 50 10 GFCALO CN1CCCc2cc([C@H](CNC(=O)Cc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000013008295 536397699 /nfs/dbraw/zinc/39/76/99/536397699.db2.gz TUHGXLSOOBSFTE-NRFANRHFSA-N 1 2 399.560 2.863 50 10 GFCALO CN1CCc2cc([C@H](CNC(=O)CCc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000022733364 570541223 /nfs/dbraw/zinc/54/12/23/570541223.db2.gz UGQVSEDGYTVTTJ-QHCPKHFHSA-N 1 2 393.531 2.801 50 10 GFCALO COc1ccc(N2CCN(C(=O)CCc3cc[nH+]c(N4CCCC4)c3)CC2)cc1 ZINC000065269601 536678416 /nfs/dbraw/zinc/67/84/16/536678416.db2.gz RSAWPVMOQNYKMF-UHFFFAOYSA-N 1 2 394.519 2.972 50 10 GFCALO CC(C)CNc1cc(N2CC[NH+](C)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006664499 570526695 /nfs/dbraw/zinc/52/66/95/570526695.db2.gz IZGSLLPNWZBRKO-UHFFFAOYSA-N 1 2 392.503 2.864 50 10 GFCALO Cc1cccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733442 570541261 /nfs/dbraw/zinc/54/12/61/570541261.db2.gz VEBHDKVMILDGHQ-HSZRJFAPSA-N 1 2 393.531 2.720 50 10 GFCALO CCOc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603791 210349997 /nfs/dbraw/zinc/34/99/97/210349997.db2.gz QFXGTYAGORMONN-OAQYLSRUSA-N 1 2 397.519 2.955 50 10 GFCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1ccc(O)cc1 ZINC000004736920 570399750 /nfs/dbraw/zinc/39/97/50/570399750.db2.gz FOWOTNKLQGRVHC-QNGOZBTKSA-N 1 2 393.443 2.764 50 10 GFCALO CN(C)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 ZINC000034196393 570435080 /nfs/dbraw/zinc/43/50/80/570435080.db2.gz MTRPKYJCOUUPQA-UHFFFAOYSA-N 1 2 393.940 2.913 50 10 GFCALO CN1CCc2cc([C@H](CNC(=O)c3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733335 570541484 /nfs/dbraw/zinc/54/14/84/570541484.db2.gz BRZVMZIKEXBUPQ-NRFANRHFSA-N 1 2 383.467 2.621 50 10 GFCALO Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733532 221568736 /nfs/dbraw/zinc/56/87/36/221568736.db2.gz KNOUYAIIRPOOKT-JOCHJYFZSA-N 1 2 379.504 2.791 50 10 GFCALO CN1CCc2cc([C@H](CNC(=O)NCc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000035597236 570400059 /nfs/dbraw/zinc/40/00/59/570400059.db2.gz KIICIIKTQBRXDN-QFIPXVFZSA-N 1 2 394.519 2.552 50 10 GFCALO CCN1CC[NH+](Cc2c(O)ccc(C(=O)Cc3ccccc3OC)c2O)CC1 ZINC000022854479 212153263 /nfs/dbraw/zinc/15/32/63/212153263.db2.gz SGGZHTCAGMDNAB-UHFFFAOYSA-N 1 2 384.476 2.669 50 10 GFCALO C[C@@H]1C[C@H]1c1ccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)o1 ZINC000014199347 221303392 /nfs/dbraw/zinc/30/33/92/221303392.db2.gz PGGPPNOZOKSMQJ-QVIPLJFQSA-N 1 2 378.519 2.936 50 10 GFCALO Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000000980478 212201164 /nfs/dbraw/zinc/20/11/64/212201164.db2.gz RRJCUWOTSBEVKS-UHFFFAOYSA-N 1 2 396.516 2.759 50 10 GFCALO Cc1c(/C=C2\SC(N3CC[NH+](Cc4ccc(F)cc4)CC3)=NC2=O)cnn1C ZINC000020607149 570271233 /nfs/dbraw/zinc/27/12/33/570271233.db2.gz GTEQQLBXWGXUCQ-WQRHYEAKSA-N 1 2 399.495 2.656 50 10 GFCALO Cn1c[nH+]cc1CNC(=O)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 ZINC000368629336 570403545 /nfs/dbraw/zinc/40/35/45/570403545.db2.gz ZETGFOOEEXGSAW-ZDUSSCGKSA-N 1 2 397.401 2.644 50 10 GFCALO COc1ccc(C[N@H+](C)Cc2nnc(SC)n2C[C@H]2CCCO2)c(O)c1 ZINC000012037236 221145608 /nfs/dbraw/zinc/14/56/08/221145608.db2.gz XAXFLZBTWNFAOM-OAHLLOKOSA-N 1 2 378.498 2.525 50 10 GFCALO COc1ccc(C[N@@H+](C)Cc2nnc(SC)n2C[C@H]2CCCO2)c(O)c1 ZINC000012037236 221145609 /nfs/dbraw/zinc/14/56/09/221145609.db2.gz XAXFLZBTWNFAOM-OAHLLOKOSA-N 1 2 378.498 2.525 50 10 GFCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(C)C)c3cccnc3)CC2)cc1 ZINC000058133955 136154456 /nfs/dbraw/zinc/15/44/56/136154456.db2.gz LMVHYMXUWIRZFB-NRFANRHFSA-N 1 2 382.508 2.726 50 10 GFCALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000020157117 570245198 /nfs/dbraw/zinc/24/51/98/570245198.db2.gz HEOWTEBLLORWBI-UZYVYHOESA-N 1 2 390.487 2.633 50 10 GFCALO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100163446 570268052 /nfs/dbraw/zinc/26/80/52/570268052.db2.gz QOENYVVJXUNPLA-GHRIWEEISA-N 1 2 382.424 2.858 50 10 GFCALO COc1ccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000014190509 221303880 /nfs/dbraw/zinc/30/38/80/221303880.db2.gz UPFIRWORVQPTFX-SSZFMOIBSA-N 1 2 378.519 2.619 50 10 GFCALO Cc1cc2c(n1-c1ccc(C(=O)NCC[NH+]3CCOCC3)cc1)CC[C@H](C)C2 ZINC000020927733 221519515 /nfs/dbraw/zinc/51/95/15/221519515.db2.gz ISYHGPJMFOMKHW-KRWDZBQOSA-N 1 2 381.520 2.973 50 10 GFCALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000002593710 570291915 /nfs/dbraw/zinc/29/19/15/570291915.db2.gz JAYNWQIEUMBXSK-OBGWFSINSA-N 1 2 394.475 2.628 50 10 GFCALO O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000044910923 570642173 /nfs/dbraw/zinc/64/21/73/570642173.db2.gz RAGAFFFHDYUGIE-UHFFFAOYSA-N 1 2 376.460 2.698 50 10 GFCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1 ZINC000100802544 136189330 /nfs/dbraw/zinc/18/93/30/136189330.db2.gz NKQVAHTVKUKXJB-LJQANCHMSA-N 1 2 399.878 2.803 50 10 GFCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3CN2CC[NH+](C)CC2)cc1 ZINC000020410995 570254962 /nfs/dbraw/zinc/25/49/62/570254962.db2.gz PIGHHWWVYWPIPT-UHFFFAOYSA-N 1 2 380.444 2.922 50 10 GFCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH+]2CCN(C)CC2)cc1 ZINC000020410995 570254964 /nfs/dbraw/zinc/25/49/64/570254964.db2.gz PIGHHWWVYWPIPT-UHFFFAOYSA-N 1 2 380.444 2.922 50 10 GFCALO O=C1/C(=C/c2cc(Cl)ccc2O)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014199998 654505463 /nfs/dbraw/zinc/50/54/63/654505463.db2.gz PFCKZYVVGFPTIF-PTNGSMBKSA-N 1 2 398.937 2.969 50 10 GFCALO Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001275567 570951796 /nfs/dbraw/zinc/95/17/96/570951796.db2.gz PHYVTMXRRAAXLG-BOPFTXTBSA-N 1 2 382.489 2.828 50 10 GFCALO COc1ccc(N2CCN(C(=O)CSc3[nH+]cc4ccccn43)CC2)cc1 ZINC000007738475 204248391 /nfs/dbraw/zinc/24/83/91/204248391.db2.gz CJVVSUCMJHYCOD-UHFFFAOYSA-N 1 2 382.489 2.784 50 10 GFCALO CCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000055385558 570693774 /nfs/dbraw/zinc/69/37/74/570693774.db2.gz PQVDZMHHMPAZDG-UHFFFAOYSA-N 1 2 397.475 2.633 50 10 GFCALO COc1ccc2c(c1)CCCN2CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000012517434 570826054 /nfs/dbraw/zinc/82/60/54/570826054.db2.gz DXJCFNJESMZITG-UHFFFAOYSA-N 1 2 395.503 2.919 50 10 GFCALO COc1cccc(C[N@H+](C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c1O ZINC000014985069 570869792 /nfs/dbraw/zinc/86/97/92/570869792.db2.gz HSGJRFRBDCPQDY-AWEZNQCLSA-N 1 2 378.498 2.525 50 10 GFCALO COc1cccc(C[N@@H+](C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c1O ZINC000014985069 570869795 /nfs/dbraw/zinc/86/97/95/570869795.db2.gz HSGJRFRBDCPQDY-AWEZNQCLSA-N 1 2 378.498 2.525 50 10 GFCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000004820252 204078875 /nfs/dbraw/zinc/07/88/75/204078875.db2.gz USWZLOJTTQJPQM-ATVHPVEESA-N 1 2 382.420 2.700 50 10 GFCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(C)C)c3cccnc3)CC2)cc1 ZINC000058133962 136154528 /nfs/dbraw/zinc/15/45/28/136154528.db2.gz LMVHYMXUWIRZFB-OAQYLSRUSA-N 1 2 382.508 2.726 50 10 GFCALO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4c(O)c(O)ccc34)CC2)cc1 ZINC000054219977 570455870 /nfs/dbraw/zinc/45/58/70/570455870.db2.gz NSCKGTDRMZINFP-UHFFFAOYSA-N 1 2 382.416 2.535 50 10 GFCALO Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733535 570541560 /nfs/dbraw/zinc/54/15/60/570541560.db2.gz KNOUYAIIRPOOKT-QFIPXVFZSA-N 1 2 379.504 2.791 50 10 GFCALO CCN(Cc1cc(Br)ccc1O)C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000095972843 655030015 /nfs/dbraw/zinc/03/00/15/655030015.db2.gz SZQCPPPVWMACCL-LBPRGKRZSA-N 1 2 378.270 2.962 50 10 GFCALO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc(Cl)c2)C[N@@H+]1Cc1ccccc1O ZINC000299770753 205107914 /nfs/dbraw/zinc/10/79/14/205107914.db2.gz QXQXTWTYBLWDQI-IRXDYDNUSA-N 1 2 388.851 2.592 50 10 GFCALO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc(Cl)c2)C[N@H+]1Cc1ccccc1O ZINC000299770753 205107917 /nfs/dbraw/zinc/10/79/17/205107917.db2.gz QXQXTWTYBLWDQI-IRXDYDNUSA-N 1 2 388.851 2.592 50 10 GFCALO CN1CCc2cc([C@H](CNC(=O)Nc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000035597232 204268299 /nfs/dbraw/zinc/26/82/99/204268299.db2.gz MVCCFACLQPJZAT-SFHVURJKSA-N 1 2 386.521 2.935 50 10 GFCALO COc1ccc(N2CCN(C(=O)c3ccc(Cn4cc[nH+]c4)o3)[C@@H](C)C2)cc1 ZINC000072409283 136169684 /nfs/dbraw/zinc/16/96/84/136169684.db2.gz BNYBKMWNPZWQJK-INIZCTEOSA-N 1 2 380.448 2.884 50 10 GFCALO COC(=O)[C@@H]1C[C@@H](NC(=O)CCc2ccc(C)cc2)C[N@@H+]1Cc1ccccc1O ZINC000064083877 205188398 /nfs/dbraw/zinc/18/83/98/205188398.db2.gz LSPQWSVDTBVKNT-UXHICEINSA-N 1 2 396.487 2.566 50 10 GFCALO COC(=O)[C@@H]1C[C@@H](NC(=O)CCc2ccc(C)cc2)C[N@H+]1Cc1ccccc1O ZINC000064083877 205188402 /nfs/dbraw/zinc/18/84/02/205188402.db2.gz LSPQWSVDTBVKNT-UXHICEINSA-N 1 2 396.487 2.566 50 10 GFCALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1cccc(-n2nnc3cccnc32)c1 ZINC000035482569 570373729 /nfs/dbraw/zinc/37/37/29/570373729.db2.gz CSCJTGJHYBRGPL-UHFFFAOYSA-N 1 2 393.476 2.510 50 10 GFCALO COc1ccc(N2CC[NH+](Cc3nc4cc(C)c(C)cc4[nH]c3=O)CC2)cc1 ZINC000033140467 570827251 /nfs/dbraw/zinc/82/72/51/570827251.db2.gz MNQGHTDYWRFPEB-UHFFFAOYSA-N 1 2 378.476 2.871 50 10 GFCALO COc1ccc(Br)cc1/C=C1\SC(N2CC[NH+](C)CC2)=NC1=O ZINC000019809041 207162911 /nfs/dbraw/zinc/16/29/11/207162911.db2.gz GOURDORPFKQLTP-UVTDQMKNSA-N 1 2 396.310 2.675 50 10 GFCALO Cn1cc[nH+]c1CNC(=O)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 ZINC000362806434 570390056 /nfs/dbraw/zinc/39/00/56/570390056.db2.gz NMPPARDOXGTRBA-ZDUSSCGKSA-N 1 2 397.401 2.644 50 10 GFCALO Cc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733526 570541592 /nfs/dbraw/zinc/54/15/92/570541592.db2.gz QINSMSJRZMTNDQ-JOCHJYFZSA-N 1 2 379.504 2.791 50 10 GFCALO COc1ccc(N2CC[NH+](CC(=O)N3N=CC[C@H]3c3ccccc3)CC2)cc1 ZINC000035851619 570558299 /nfs/dbraw/zinc/55/82/99/570558299.db2.gz SWROBUSFZIRUNE-NRFANRHFSA-N 1 2 378.476 2.777 50 10 GFCALO Cc1c(/C=C2\SC(N3CC[NH+](Cc4ccc(C)cc4)CC3)=NC2=O)cnn1C ZINC000036619603 570765610 /nfs/dbraw/zinc/76/56/10/570765610.db2.gz RZUVDBBIHLMISJ-UNOMPAQXSA-N 1 2 395.532 2.825 50 10 GFCALO COc1ccc(N2CC[NH+](Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1 ZINC000058024137 136154307 /nfs/dbraw/zinc/15/43/07/136154307.db2.gz NSKJLHCWWSGIDZ-UHFFFAOYSA-N 1 2 394.431 2.796 50 10 GFCALO CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2O)[NH2+][C@@H](c2ccccc2O)[C@H]1[N+](=O)[O-] ZINC000239402656 570829707 /nfs/dbraw/zinc/82/97/07/570829707.db2.gz QWRZREMQSRFAAJ-WNRNVDISSA-N 1 2 387.392 2.800 50 10 GFCALO COc1ccc(N2CC[NH+](Cn3cnc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)cc1 ZINC000032923128 570934416 /nfs/dbraw/zinc/93/44/16/570934416.db2.gz BTOAJWWTEGLCEE-UHFFFAOYSA-N 1 2 394.435 2.642 50 10 GFCALO O=C1/C(=C\c2ccc(F)cc2F)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000096935945 206302473 /nfs/dbraw/zinc/30/24/73/206302473.db2.gz MAFBRAKMLOYRGO-XNTDXEJSSA-N 1 2 384.473 2.888 50 10 GFCALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000012603785 570887136 /nfs/dbraw/zinc/88/71/36/570887136.db2.gz NFFLDACMVXONNQ-UHFFFAOYSA-N 1 2 378.476 2.956 50 10 GFCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1 ZINC000018322939 207098525 /nfs/dbraw/zinc/09/85/25/207098525.db2.gz XORUWOFUKCEDGP-IBGZPJMESA-N 1 2 399.878 2.803 50 10 GFCALO CCOc1cccc(CN2CC[N@H+](Cc3ccsc3)[C@@H](CCO)C2)c1O ZINC000023357989 207275494 /nfs/dbraw/zinc/27/54/94/207275494.db2.gz VOUMDVDAFHYTEL-SFHVURJKSA-N 1 2 376.522 2.921 50 10 GFCALO CCOc1cccc(CN2CC[N@@H+](Cc3ccsc3)[C@@H](CCO)C2)c1O ZINC000023357989 207275497 /nfs/dbraw/zinc/27/54/97/207275497.db2.gz VOUMDVDAFHYTEL-SFHVURJKSA-N 1 2 376.522 2.921 50 10 GFCALO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2O)[NH2+][C@@H](c2ccccc2O)[C@H]1[N+](=O)[O-] ZINC000033929640 570530264 /nfs/dbraw/zinc/53/02/64/570530264.db2.gz QWRZREMQSRFAAJ-FZDBZEDMSA-N 1 2 387.392 2.800 50 10 GFCALO COc1ccccc1N1CC[NH+](Cc2cc(=O)oc3c(O)c(O)ccc23)CC1 ZINC000054219970 206278997 /nfs/dbraw/zinc/27/89/97/206278997.db2.gz QABQQWHRZHTIOC-UHFFFAOYSA-N 1 2 382.416 2.535 50 10 GFCALO COc1ccc([NH+]2CCC(NS(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000072082407 570300756 /nfs/dbraw/zinc/30/07/56/570300756.db2.gz XURXAMVKVJJUDM-UHFFFAOYSA-N 1 2 376.478 2.651 50 10 GFCALO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2[nH+]1 ZINC000101114120 208387768 /nfs/dbraw/zinc/38/77/68/208387768.db2.gz YTZAYFFVVBXAIZ-GDNBJRDFSA-N 1 2 375.388 2.759 50 10 GFCALO Cc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000022664889 570487642 /nfs/dbraw/zinc/48/76/42/570487642.db2.gz JOJXKGYZRWMQCG-QFIPXVFZSA-N 1 2 397.519 2.630 50 10 GFCALO CN1CCc2cc([C@@H](CNC(=O)c3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733332 570541036 /nfs/dbraw/zinc/54/10/36/570541036.db2.gz BRZVMZIKEXBUPQ-OAQYLSRUSA-N 1 2 383.467 2.621 50 10 GFCALO COc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603888 207206415 /nfs/dbraw/zinc/20/64/15/207206415.db2.gz REWDNPVBSPZWDM-HXUWFJFHSA-N 1 2 383.492 2.565 50 10 GFCALO O=C1NC(=S)NC(=O)C1=Cc1[nH+]c(-c2ccccc2Cl)n2ccccc12 ZINC000000956902 570738431 /nfs/dbraw/zinc/73/84/31/570738431.db2.gz BWMQKOFWKOTWSE-UHFFFAOYSA-N 1 2 382.832 2.569 50 10 GFCALO CCN(Cc1cc(Br)ccc1O)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000095972842 655029860 /nfs/dbraw/zinc/02/98/60/655029860.db2.gz SZQCPPPVWMACCL-GFCCVEGCSA-N 1 2 378.270 2.962 50 10 GFCALO COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020603733 207205930 /nfs/dbraw/zinc/20/59/30/207205930.db2.gz BGFVLFHIZRBZIS-OAQYLSRUSA-N 1 2 383.492 2.565 50 10 GFCALO CN(C)c1ccc([C@@H](CNC(=O)CCc2ccccc2)[NH+]2CCOCC2)cc1 ZINC000020603858 207206449 /nfs/dbraw/zinc/20/64/49/207206449.db2.gz ARYSJZYBVCVNTC-JOCHJYFZSA-N 1 2 381.520 2.875 50 10 GFCALO Cn1cc[nH+]c1CNC(=O)NC[C@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 ZINC000362806431 570389989 /nfs/dbraw/zinc/38/99/89/570389989.db2.gz NMPPARDOXGTRBA-CYBMUJFWSA-N 1 2 397.401 2.644 50 10 GFCALO CN1CCc2cc([C@@H](CNC(=O)Nc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000035597231 570400054 /nfs/dbraw/zinc/40/00/54/570400054.db2.gz MVCCFACLQPJZAT-GOSISDBHSA-N 1 2 386.521 2.935 50 10 GFCALO Cc1cc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)c(C)n1C1CC1 ZINC000012943956 210033429 /nfs/dbraw/zinc/03/34/29/210033429.db2.gz CASGUZINNKTYGB-ATVHPVEESA-N 1 2 391.562 2.973 50 10 GFCALO CN1CCc2cc([C@@H](CNC(=O)Cc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000023857376 570333854 /nfs/dbraw/zinc/33/38/54/570333854.db2.gz RHINHSXZGCWGOS-JOCHJYFZSA-N 1 2 397.494 2.550 50 10 GFCALO Cn1c[nH+]cc1CNC(=O)NC[C@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 ZINC000368629335 570403498 /nfs/dbraw/zinc/40/34/98/570403498.db2.gz ZETGFOOEEXGSAW-CYBMUJFWSA-N 1 2 397.401 2.644 50 10 GFCALO COc1ccc(N2CC[NH+](Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1 ZINC000012517419 570826058 /nfs/dbraw/zinc/82/60/58/570826058.db2.gz SICVGGPWQYPJAA-UHFFFAOYSA-N 1 2 385.420 2.792 50 10 GFCALO Cc1cc2c(n1-c1ccc(C(=O)NCC[NH+]3CCOCC3)cc1)CC[C@@H](C)C2 ZINC000020927729 210370841 /nfs/dbraw/zinc/37/08/41/210370841.db2.gz ISYHGPJMFOMKHW-QGZVFWFLSA-N 1 2 381.520 2.973 50 10 GFCALO O=C1/C(=C\c2cccc3cccnc23)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096973340 222432589 /nfs/dbraw/zinc/43/25/89/222432589.db2.gz NWRCCLBMQUEBIE-DTQAZKPQSA-N 1 2 385.514 2.768 50 10 GFCALO Cc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664875 570487648 /nfs/dbraw/zinc/48/76/48/570487648.db2.gz XFQDEQHEWPVJPF-OAQYLSRUSA-N 1 2 397.519 2.630 50 10 GFCALO CC1(C)[C@H]([N+](=O)[O-])[C@@H](c2ccccc2O)[NH2+][C@@H](c2ccccc2O)[C@H]1[N+](=O)[O-] ZINC000239402657 570829601 /nfs/dbraw/zinc/82/96/01/570829601.db2.gz QWRZREMQSRFAAJ-XMTFNYHQSA-N 1 2 387.392 2.800 50 10 GFCALO C[C@@H]1C[C@@H]1c1ccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)o1 ZINC000014199345 210109660 /nfs/dbraw/zinc/10/96/60/210109660.db2.gz PGGPPNOZOKSMQJ-ZRIJEWCQSA-N 1 2 378.519 2.936 50 10 GFCALO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)CSC(C)C)C3)CC2)cc1 ZINC000072150554 136167065 /nfs/dbraw/zinc/16/70/65/136167065.db2.gz WXUUFJAKBOKDPR-LJQANCHMSA-N 1 2 391.581 2.950 50 10 GFCALO Cc1cccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733445 570541664 /nfs/dbraw/zinc/54/16/64/570541664.db2.gz VEBHDKVMILDGHQ-QHCPKHFHSA-N 1 2 393.531 2.720 50 10 GFCALO O=c1ccc2ccc(O)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2o1 ZINC000022938172 570883957 /nfs/dbraw/zinc/88/39/57/570883957.db2.gz PXMMXNSWMWIUDH-UHFFFAOYSA-N 1 2 394.427 2.545 50 10 GFCALO CN1CCCc2cc([C@H](CNC(=O)c3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000016838370 210198689 /nfs/dbraw/zinc/19/86/89/210198689.db2.gz NNMWXLRHZWLQAH-QFIPXVFZSA-N 1 2 379.504 2.872 50 10 GFCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O ZINC000020018728 210310707 /nfs/dbraw/zinc/31/07/07/210310707.db2.gz RZYMRAHORMWADH-UNOMPAQXSA-N 1 2 395.484 2.886 50 10 GFCALO CCN1C(=O)/C(=C/c2ccc(OC)c(C[NH+]3CCOCC3)c2)SC1=S ZINC000019850550 210301826 /nfs/dbraw/zinc/30/18/26/210301826.db2.gz QNUYZTNOTILTPG-WJDWOHSUSA-N 1 2 378.519 2.749 50 10 GFCALO CN1CCCc2cc([C@@H](CNC(=O)Cc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000013008293 536397252 /nfs/dbraw/zinc/39/72/52/536397252.db2.gz TUHGXLSOOBSFTE-OAQYLSRUSA-N 1 2 399.560 2.863 50 10 GFCALO Cc1cc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)c(C)n1C1CC1 ZINC000096935935 211353693 /nfs/dbraw/zinc/35/36/93/211353693.db2.gz CASGUZINNKTYGB-SFQUDFHCSA-N 1 2 391.562 2.973 50 10 GFCALO CC(C)Nc1cc(N2CC[NH+](C)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000005451145 570599243 /nfs/dbraw/zinc/59/92/43/570599243.db2.gz YPTMDMVXUIPDNX-UHFFFAOYSA-N 1 2 378.476 2.616 50 10 GFCALO CCOc1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000096935896 209241792 /nfs/dbraw/zinc/24/17/92/209241792.db2.gz ZMWBZWJJCFMCOQ-DTQAZKPQSA-N 1 2 378.519 2.619 50 10 GFCALO COc1ccc(N2CC[NH+](CC(=O)N3N=CC[C@@H]3c3ccccc3)CC2)cc1 ZINC000035851620 570558252 /nfs/dbraw/zinc/55/82/52/570558252.db2.gz SWROBUSFZIRUNE-OAQYLSRUSA-N 1 2 378.476 2.777 50 10 GFCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1 ZINC000018122448 221387323 /nfs/dbraw/zinc/38/73/23/221387323.db2.gz NKQVAHTVKUKXJB-IBGZPJMESA-N 1 2 399.878 2.803 50 10 GFCALO O=C(CCc1cc[nH+]c(N2CCCC2)c1)NCc1ccc(N2CCOCC2)cc1 ZINC000065269691 136162316 /nfs/dbraw/zinc/16/23/16/136162316.db2.gz DCIXZPDJAJTXRQ-UHFFFAOYSA-N 1 2 394.519 2.767 50 10 GFCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1C ZINC000022309375 570312585 /nfs/dbraw/zinc/31/25/85/570312585.db2.gz XCOZXCLOBXBKNE-UHFFFAOYSA-N 1 2 378.469 2.655 50 10 GFCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524729427 570420643 /nfs/dbraw/zinc/42/06/43/570420643.db2.gz TUCGGCKOPYFZTC-CVEARBPZSA-N 1 2 392.455 2.896 50 10 GFCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524729427 570420644 /nfs/dbraw/zinc/42/06/44/570420644.db2.gz TUCGGCKOPYFZTC-CVEARBPZSA-N 1 2 392.455 2.896 50 10 GFCALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(C)c(C)cc3O)CC2)s1 ZINC000015286344 221334236 /nfs/dbraw/zinc/33/42/36/221334236.db2.gz AGZYDPUGFHLSAI-UHFFFAOYSA-N 1 2 380.535 2.885 50 10 GFCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000016838368 221372038 /nfs/dbraw/zinc/37/20/38/221372038.db2.gz NNMWXLRHZWLQAH-JOCHJYFZSA-N 1 2 379.504 2.872 50 10 GFCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C/c1ccc(Cl)cc1Cl ZINC000019938227 551115199 /nfs/dbraw/zinc/11/51/99/551115199.db2.gz QVINAYIYZFNZCS-NTEUORMPSA-N 1 2 386.304 2.574 50 10 GFCALO CCN1CC[NH+](Cc2c(O)ccc(C(=O)Cc3ccc(OC)cc3)c2O)CC1 ZINC000022854476 212153095 /nfs/dbraw/zinc/15/30/95/212153095.db2.gz SKMMGIQIQZSUBB-UHFFFAOYSA-N 1 2 384.476 2.669 50 10 GFCALO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1cccnc1 ZINC000004999655 570423038 /nfs/dbraw/zinc/42/30/38/570423038.db2.gz PLGSMJXVSJZLKD-UYRXBGFRSA-N 1 2 382.395 2.550 50 10 GFCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000100780541 570445266 /nfs/dbraw/zinc/44/52/66/570445266.db2.gz USWZLOJTTQJPQM-SFQUDFHCSA-N 1 2 382.420 2.700 50 10 GFCALO C[NH+]1CCN(C(=O)CSc2ncc(-c3ccccc3)n2CC(F)(F)F)CC1 ZINC000194635325 571014121 /nfs/dbraw/zinc/01/41/21/571014121.db2.gz JVFRGSHSONOUTJ-UHFFFAOYSA-N 1 2 398.454 2.979 50 10 GFCALO CC(C)NC(=O)CN1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000022794545 570328342 /nfs/dbraw/zinc/32/83/42/570328342.db2.gz SINVLKWKZYDWTO-UHFFFAOYSA-N 1 2 375.900 2.841 50 10 GFCALO Cc1cccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000022664820 570487553 /nfs/dbraw/zinc/48/75/53/570487553.db2.gz BSVNFBYTFXUSQZ-JOCHJYFZSA-N 1 2 381.520 2.793 50 10 GFCALO CCN1C(=O)C(=Cc2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N(CC)C1=S ZINC000001149212 212223180 /nfs/dbraw/zinc/22/31/80/212223180.db2.gz TZHLPYFJEAGVGP-UHFFFAOYSA-N 1 2 396.516 2.922 50 10 GFCALO O=C1/C(=C\c2cc(Cl)ccc2O)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000096935948 212156523 /nfs/dbraw/zinc/15/65/23/212156523.db2.gz PFCKZYVVGFPTIF-RVDMUPIBSA-N 1 2 398.937 2.969 50 10 GFCALO Cc1ccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000022664892 221567032 /nfs/dbraw/zinc/56/70/32/221567032.db2.gz HPUBIZYGMLTYML-JOCHJYFZSA-N 1 2 397.519 2.630 50 10 GFCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccco1 ZINC000004999645 570422976 /nfs/dbraw/zinc/42/29/76/570422976.db2.gz ZCIBVUNUXYTKRI-UYRXBGFRSA-N 1 2 383.404 2.618 50 10 GFCALO Cc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664880 570487567 /nfs/dbraw/zinc/48/75/67/570487567.db2.gz XFQDEQHEWPVJPF-NRFANRHFSA-N 1 2 397.519 2.630 50 10 GFCALO Cc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733215 570540838 /nfs/dbraw/zinc/54/08/38/570540838.db2.gz PWKAMJCBJXAZFF-QFIPXVFZSA-N 1 2 379.504 2.791 50 10 GFCALO CCOc1ccc(/C=C2\SC(N3CC[NH+](CC)CC3)=NC2=O)cc1OC ZINC000019842499 570225316 /nfs/dbraw/zinc/22/53/16/570225316.db2.gz PKTSZVLZYXSFLJ-LGMDPLHJSA-N 1 2 375.494 2.702 50 10 GFCALO O=C1NC(=S)NC(=O)C1=Cc1[nH+]c(-c2ccc(Cl)cc2)n2ccccc12 ZINC000000956900 570738300 /nfs/dbraw/zinc/73/83/00/570738300.db2.gz MUAHNRONAPSDLC-UHFFFAOYSA-N 1 2 382.832 2.569 50 10 GFCALO