smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+][C@@H]1CCc2ncnn2C1)c1cc(Br)cc(F)c1O ZINC000185994044 509469051 /nfs/dbraw/zinc/46/90/51/509469051.db2.gz OHSRMEZYZMZGKJ-WCBMZHEXSA-N 1 2 355.211 2.551 10 10 FFCELO C[C@@H]([NH2+]C[C@]1(N2CCOCC2)CCSC1)c1ccc(F)c(F)c1O ZINC000191221852 510556015 /nfs/dbraw/zinc/55/60/15/510556015.db2.gz YDMOYSWSLAEIMY-SJKOYZFVSA-N 1 2 358.454 2.529 10 10 FFCELO CCc1noc([C@@H](C)N2CC[NH+](Cc3cccc(Cl)c3O)CC2)n1 ZINC000180102528 509752607 /nfs/dbraw/zinc/75/26/07/509752607.db2.gz LEPAEOVYSMFMGI-GFCCVEGCSA-N 1 2 350.850 2.870 10 10 FFCELO CCc1noc([C@H](C)N2CC[NH+](Cc3cccc(Cl)c3O)CC2)n1 ZINC000180102546 509752855 /nfs/dbraw/zinc/75/28/55/509752855.db2.gz LEPAEOVYSMFMGI-LBPRGKRZSA-N 1 2 350.850 2.870 10 10 FFCELO COc1ccc(O)c([C@@H](C)NC(=O)NC2CCN(c3cccc[nH+]3)CC2)c1 ZINC000103512576 1003066272 /nfs/dbraw/zinc/06/62/72/1003066272.db2.gz QBPDOLKXFFDIOD-CQSZACIVSA-N 1 2 370.453 2.825 10 10 FFCELO Cc1cc(Br)cc(C[N@@H+]2CCO[C@H](Cn3cccn3)C2)c1O ZINC000180128078 509768221 /nfs/dbraw/zinc/76/82/21/509768221.db2.gz MIKLFXRJWQNUSB-HNNXBMFYSA-N 1 2 366.259 2.561 10 10 FFCELO Cc1cc(Br)cc(C[N@H+]2CCO[C@H](Cn3cccn3)C2)c1O ZINC000180128078 509768229 /nfs/dbraw/zinc/76/82/29/509768229.db2.gz MIKLFXRJWQNUSB-HNNXBMFYSA-N 1 2 366.259 2.561 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[NH+]2CCC[C@@H]([N@H+](C)CC(=O)[O-])CC2)c1O ZINC000192015296 509297993 /nfs/dbraw/zinc/29/79/93/509297993.db2.gz ZIVKJNMHBZEERY-OAHLLOKOSA-N 1 2 368.861 2.619 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[NH+]2CCC[C@@H]([N@@H+](C)CC(=O)[O-])CC2)c1O ZINC000192015296 509297997 /nfs/dbraw/zinc/29/79/97/509297997.db2.gz ZIVKJNMHBZEERY-OAHLLOKOSA-N 1 2 368.861 2.619 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[N@H+]2CCC[C@@H]([NH+](C)CC(=O)[O-])CC2)c1O ZINC000192015296 509298003 /nfs/dbraw/zinc/29/80/03/509298003.db2.gz ZIVKJNMHBZEERY-OAHLLOKOSA-N 1 2 368.861 2.619 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[N@@H+]2CCC[C@@H]([NH+](C)CC(=O)[O-])CC2)c1O ZINC000192015296 509298005 /nfs/dbraw/zinc/29/80/05/509298005.db2.gz ZIVKJNMHBZEERY-OAHLLOKOSA-N 1 2 368.861 2.619 10 10 FFCELO Cn1cc(C[N@@H+]2CCCN(Cc3c(O)ccc(Cl)c3F)CC2)cn1 ZINC000191339905 510613184 /nfs/dbraw/zinc/61/31/84/510613184.db2.gz ZNGFJCOWPIBVNE-UHFFFAOYSA-N 1 2 352.841 2.626 10 10 FFCELO Cn1cc(C[N@H+]2CCCN(Cc3c(O)ccc(Cl)c3F)CC2)cn1 ZINC000191339905 510613188 /nfs/dbraw/zinc/61/31/88/510613188.db2.gz ZNGFJCOWPIBVNE-UHFFFAOYSA-N 1 2 352.841 2.626 10 10 FFCELO Cn1cc(CN2CCC[N@H+](Cc3c(O)ccc(Cl)c3F)CC2)cn1 ZINC000191339905 510613193 /nfs/dbraw/zinc/61/31/93/510613193.db2.gz ZNGFJCOWPIBVNE-UHFFFAOYSA-N 1 2 352.841 2.626 10 10 FFCELO Cn1cc(CN2CCC[N@@H+](Cc3c(O)ccc(Cl)c3F)CC2)cn1 ZINC000191339905 510613200 /nfs/dbraw/zinc/61/32/00/510613200.db2.gz ZNGFJCOWPIBVNE-UHFFFAOYSA-N 1 2 352.841 2.626 10 10 FFCELO C[C@@H]([NH2+][C@H]1CCc2ncnn2C1)c1cc(Br)cc(F)c1O ZINC000185994103 509469964 /nfs/dbraw/zinc/46/99/64/509469964.db2.gz OHSRMEZYZMZGKJ-SCZZXKLOSA-N 1 2 355.211 2.551 10 10 FFCELO C[N@@H+]1CCO[C@@H](CNC(=O)N(Cc2ccccc2O)C2CCCCC2)C1 ZINC000174749340 510290910 /nfs/dbraw/zinc/29/09/10/510290910.db2.gz FNBSJEGZLTYUQP-SFHVURJKSA-N 1 2 361.486 2.567 10 10 FFCELO C[N@H+]1CCO[C@@H](CNC(=O)N(Cc2ccccc2O)C2CCCCC2)C1 ZINC000174749340 510290919 /nfs/dbraw/zinc/29/09/19/510290919.db2.gz FNBSJEGZLTYUQP-SFHVURJKSA-N 1 2 361.486 2.567 10 10 FFCELO Cc1csc([C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n1 ZINC000092789982 508100814 /nfs/dbraw/zinc/10/08/14/508100814.db2.gz SIWLBTYVXKLYPM-SFHVURJKSA-N 1 2 359.495 2.862 10 10 FFCELO Cc1csc([C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n1 ZINC000092789982 508100816 /nfs/dbraw/zinc/10/08/16/508100816.db2.gz SIWLBTYVXKLYPM-SFHVURJKSA-N 1 2 359.495 2.862 10 10 FFCELO O=C(/C=C\c1ccc(O)c(O)c1)NCC[N@@H+]1CCc2c(Cl)cccc2C1 ZINC000588554359 967025057 /nfs/dbraw/zinc/02/50/57/967025057.db2.gz NSZMBTLXRJPGAH-ALCCZGGFSA-N 1 2 372.852 2.939 10 10 FFCELO O=C(/C=C\c1ccc(O)c(O)c1)NCC[N@H+]1CCc2c(Cl)cccc2C1 ZINC000588554359 967025065 /nfs/dbraw/zinc/02/50/65/967025065.db2.gz NSZMBTLXRJPGAH-ALCCZGGFSA-N 1 2 372.852 2.939 10 10 FFCELO COc1ccc(N2CCN(c3[nH+]cnc(NC4CCCC4)c3N)CC2)cc1 ZINC000040727925 536704219 /nfs/dbraw/zinc/70/42/19/536704219.db2.gz XWTHOBTWUYHEQX-UHFFFAOYSA-N 1 2 368.485 2.749 10 10 FFCELO COc1ccc([C@@H](NC(=O)c2ccc(C)c(O)c2O)c2[nH+]ccn2C)cc1 ZINC000177668042 510190373 /nfs/dbraw/zinc/19/03/73/510190373.db2.gz SRAUHLNTXNFJKW-MRXNPFEDSA-N 1 2 367.405 2.668 10 10 FFCELO CCc1noc([C@H](C)N2CC[NH+](Cc3cc(Cl)ccc3O)CC2)n1 ZINC000121381118 728625781 /nfs/dbraw/zinc/62/57/81/728625781.db2.gz TTZRZOIHRYERGP-LBPRGKRZSA-N 1 2 350.850 2.870 10 10 FFCELO COc1ccc([C@H](NC(=O)c2ccc(C)c(O)c2O)c2[nH+]ccn2C)cc1 ZINC000177668030 510190918 /nfs/dbraw/zinc/19/09/18/510190918.db2.gz SRAUHLNTXNFJKW-INIZCTEOSA-N 1 2 367.405 2.668 10 10 FFCELO C[N@H+](Cc1nc(-c2ccoc2)no1)Cc1ccc(N2CCOCC2)cc1 ZINC000105717473 1005136912 /nfs/dbraw/zinc/13/69/12/1005136912.db2.gz LGLHVJACWFUUAH-UHFFFAOYSA-N 1 2 354.410 2.798 10 10 FFCELO C[N@@H+](Cc1nc(-c2ccoc2)no1)Cc1ccc(N2CCOCC2)cc1 ZINC000105717473 1005136917 /nfs/dbraw/zinc/13/69/17/1005136917.db2.gz LGLHVJACWFUUAH-UHFFFAOYSA-N 1 2 354.410 2.798 10 10 FFCELO CCn1cc([C@H]2C[N@H+](Cc3cc(Br)ccc3O)CCO2)cn1 ZINC000191705013 510793029 /nfs/dbraw/zinc/79/30/29/510793029.db2.gz FGXZECFYMXTROP-MRXNPFEDSA-N 1 2 366.259 2.945 10 10 FFCELO CCn1cc([C@H]2C[N@@H+](Cc3cc(Br)ccc3O)CCO2)cn1 ZINC000191705013 510793034 /nfs/dbraw/zinc/79/30/34/510793034.db2.gz FGXZECFYMXTROP-MRXNPFEDSA-N 1 2 366.259 2.945 10 10 FFCELO CCOCC[N@@H+]1CCN(Cc2cccc(Br)c2O)C[C@@H]1C ZINC000120887898 728616788 /nfs/dbraw/zinc/61/67/88/728616788.db2.gz OURVSRDSFHKXMI-ZDUSSCGKSA-N 1 2 357.292 2.697 10 10 FFCELO CCOCC[N@H+]1CCN(Cc2cccc(Br)c2O)C[C@@H]1C ZINC000120887898 728616790 /nfs/dbraw/zinc/61/67/90/728616790.db2.gz OURVSRDSFHKXMI-ZDUSSCGKSA-N 1 2 357.292 2.697 10 10 FFCELO Cc1csc([C@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n1 ZINC000092789983 508100936 /nfs/dbraw/zinc/10/09/36/508100936.db2.gz SIWLBTYVXKLYPM-GOSISDBHSA-N 1 2 359.495 2.862 10 10 FFCELO Cc1csc([C@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n1 ZINC000092789983 508100937 /nfs/dbraw/zinc/10/09/37/508100937.db2.gz SIWLBTYVXKLYPM-GOSISDBHSA-N 1 2 359.495 2.862 10 10 FFCELO C[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)c1cc(Br)cc(F)c1O ZINC000185994064 509469084 /nfs/dbraw/zinc/46/90/84/509469084.db2.gz OHSRMEZYZMZGKJ-PSASIEDQSA-N 1 2 355.211 2.551 10 10 FFCELO COc1cc(Cl)cc(C[N@@H+]2C[C@@H](OC)C[C@H]2c2nc(C)no2)c1O ZINC000190156128 509973812 /nfs/dbraw/zinc/97/38/12/509973812.db2.gz FWFDPCGBQLBGIC-STQMWFEESA-N 1 2 353.806 2.708 10 10 FFCELO COc1cc(Cl)cc(C[N@H+]2C[C@@H](OC)C[C@H]2c2nc(C)no2)c1O ZINC000190156128 509973819 /nfs/dbraw/zinc/97/38/19/509973819.db2.gz FWFDPCGBQLBGIC-STQMWFEESA-N 1 2 353.806 2.708 10 10 FFCELO Cc1cnn(C[C@H]2C[N@H+](Cc3cc(Br)ccc3O)CCO2)c1 ZINC000122343218 508520506 /nfs/dbraw/zinc/52/05/06/508520506.db2.gz GIDZRWAHQCIIEB-OAHLLOKOSA-N 1 2 366.259 2.561 10 10 FFCELO Cc1cnn(C[C@H]2C[N@@H+](Cc3cc(Br)ccc3O)CCO2)c1 ZINC000122343218 508520510 /nfs/dbraw/zinc/52/05/10/508520510.db2.gz GIDZRWAHQCIIEB-OAHLLOKOSA-N 1 2 366.259 2.561 10 10 FFCELO CCc1nnc([C@H]2C[N@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)[nH]1 ZINC000129092157 508682292 /nfs/dbraw/zinc/68/22/92/508682292.db2.gz QCMUTDPJKXTTTM-GOSISDBHSA-N 1 2 355.486 2.931 10 10 FFCELO CCc1nnc([C@H]2C[N@@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)[nH]1 ZINC000129092157 508682294 /nfs/dbraw/zinc/68/22/94/508682294.db2.gz QCMUTDPJKXTTTM-GOSISDBHSA-N 1 2 355.486 2.931 10 10 FFCELO CCc1nc([C@H]2C[N@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)n[nH]1 ZINC000129092157 508682298 /nfs/dbraw/zinc/68/22/98/508682298.db2.gz QCMUTDPJKXTTTM-GOSISDBHSA-N 1 2 355.486 2.931 10 10 FFCELO CCc1nc([C@H]2C[N@@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)n[nH]1 ZINC000129092157 508682302 /nfs/dbraw/zinc/68/23/02/508682302.db2.gz QCMUTDPJKXTTTM-GOSISDBHSA-N 1 2 355.486 2.931 10 10 FFCELO CO[C@@H]1C[C@@H](c2nc(C)no2)[N@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151886 509970836 /nfs/dbraw/zinc/97/08/36/509970836.db2.gz LRJSUSCXELOKLE-OLZOCXBDSA-N 1 2 368.231 2.808 10 10 FFCELO CO[C@@H]1C[C@@H](c2nc(C)no2)[N@@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151886 509970840 /nfs/dbraw/zinc/97/08/40/509970840.db2.gz LRJSUSCXELOKLE-OLZOCXBDSA-N 1 2 368.231 2.808 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[NH+]2CCC(N3CCO[C@@H](C)C3)CC2)c1O ZINC000177279933 509976357 /nfs/dbraw/zinc/97/63/57/509976357.db2.gz SXSDGKNEIBITEQ-ZDUSSCGKSA-N 1 2 366.889 2.933 10 10 FFCELO CC(=O)c1cc(Cl)cc(CN2CCC([N@H+]3CCO[C@@H](C)C3)CC2)c1O ZINC000177279933 509976363 /nfs/dbraw/zinc/97/63/63/509976363.db2.gz SXSDGKNEIBITEQ-ZDUSSCGKSA-N 1 2 366.889 2.933 10 10 FFCELO CC(=O)c1cc(Cl)cc(CN2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)c1O ZINC000177279933 509976367 /nfs/dbraw/zinc/97/63/67/509976367.db2.gz SXSDGKNEIBITEQ-ZDUSSCGKSA-N 1 2 366.889 2.933 10 10 FFCELO Cc1cnn(C[C@@H]2C[N@H+](Cc3cc(Br)ccc3O)CCO2)c1 ZINC000122342957 508520481 /nfs/dbraw/zinc/52/04/81/508520481.db2.gz GIDZRWAHQCIIEB-HNNXBMFYSA-N 1 2 366.259 2.561 10 10 FFCELO Cc1cnn(C[C@@H]2C[N@@H+](Cc3cc(Br)ccc3O)CCO2)c1 ZINC000122342957 508520485 /nfs/dbraw/zinc/52/04/85/508520485.db2.gz GIDZRWAHQCIIEB-HNNXBMFYSA-N 1 2 366.259 2.561 10 10 FFCELO CN(C)c1ccc(CNC(=O)N2CCCN(c3cccc[nH+]3)CC2)cc1F ZINC000184279898 510237093 /nfs/dbraw/zinc/23/70/93/510237093.db2.gz KWZAHZPSJPPPGT-UHFFFAOYSA-N 1 2 371.460 2.709 10 10 FFCELO CCn1cc([C@@H]2C[N@H+](Cc3cc(Cl)cc(OC)c3O)CCO2)cn1 ZINC000191707934 510794924 /nfs/dbraw/zinc/79/49/24/510794924.db2.gz OSZKKFMYQJOAEA-INIZCTEOSA-N 1 2 351.834 2.844 10 10 FFCELO CCn1cc([C@@H]2C[N@@H+](Cc3cc(Cl)cc(OC)c3O)CCO2)cn1 ZINC000191707934 510794931 /nfs/dbraw/zinc/79/49/31/510794931.db2.gz OSZKKFMYQJOAEA-INIZCTEOSA-N 1 2 351.834 2.844 10 10 FFCELO CCOCC[N@@H+]1CCN(Cc2cccc(Br)c2O)C[C@H]1C ZINC000245756816 729575344 /nfs/dbraw/zinc/57/53/44/729575344.db2.gz OURVSRDSFHKXMI-CYBMUJFWSA-N 1 2 357.292 2.697 10 10 FFCELO CCOCC[N@H+]1CCN(Cc2cccc(Br)c2O)C[C@H]1C ZINC000245756816 729575347 /nfs/dbraw/zinc/57/53/47/729575347.db2.gz OURVSRDSFHKXMI-CYBMUJFWSA-N 1 2 357.292 2.697 10 10 FFCELO Cc1nc(C[N@@H+]2CCCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)cs1 ZINC000180758330 510092817 /nfs/dbraw/zinc/09/28/17/510092817.db2.gz WKBONSUTJBMKST-GQCTYLIASA-N 1 2 373.478 2.610 10 10 FFCELO Cc1nc(C[N@H+]2CCCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)cs1 ZINC000180758330 510092827 /nfs/dbraw/zinc/09/28/27/510092827.db2.gz WKBONSUTJBMKST-GQCTYLIASA-N 1 2 373.478 2.610 10 10 FFCELO CCc1nnc(C[N@@H+](CC)Cc2cc(Br)ccc2O)n1C ZINC000174423349 510108699 /nfs/dbraw/zinc/10/86/99/510108699.db2.gz PQJATTCAVGDEEL-UHFFFAOYSA-N 1 2 353.264 2.868 10 10 FFCELO CCc1nnc(C[N@H+](CC)Cc2cc(Br)ccc2O)n1C ZINC000174423349 510108705 /nfs/dbraw/zinc/10/87/05/510108705.db2.gz PQJATTCAVGDEEL-UHFFFAOYSA-N 1 2 353.264 2.868 10 10 FFCELO CO[C@H]1C[C@H](c2nc(C)no2)[N@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151870 509971299 /nfs/dbraw/zinc/97/12/99/509971299.db2.gz LRJSUSCXELOKLE-QWHCGFSZSA-N 1 2 368.231 2.808 10 10 FFCELO CO[C@H]1C[C@H](c2nc(C)no2)[N@@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151870 509971303 /nfs/dbraw/zinc/97/13/03/509971303.db2.gz LRJSUSCXELOKLE-QWHCGFSZSA-N 1 2 368.231 2.808 10 10 FFCELO C[C@@H](O)[C@H](C)[NH2+]Cc1cc(Br)cc(Br)c1O ZINC000309971189 729740104 /nfs/dbraw/zinc/74/01/04/729740104.db2.gz POUITOUGGFGCAD-NKWVEPMBSA-N 1 2 353.054 2.776 10 10 FFCELO C[N@@H+]1CCO[C@H](CNC(=O)N(Cc2ccccc2O)C2CCCCC2)C1 ZINC000174749328 510290302 /nfs/dbraw/zinc/29/03/02/510290302.db2.gz FNBSJEGZLTYUQP-GOSISDBHSA-N 1 2 361.486 2.567 10 10 FFCELO C[N@H+]1CCO[C@H](CNC(=O)N(Cc2ccccc2O)C2CCCCC2)C1 ZINC000174749328 510290307 /nfs/dbraw/zinc/29/03/07/510290307.db2.gz FNBSJEGZLTYUQP-GOSISDBHSA-N 1 2 361.486 2.567 10 10 FFCELO COc1ccc(N2CCC[N@H+](Cc3noc(C4CCOCC4)n3)CC2)cc1 ZINC000170838376 509803891 /nfs/dbraw/zinc/80/38/91/509803891.db2.gz HCBZDAUMNDHGJI-UHFFFAOYSA-N 1 2 372.469 2.685 10 10 FFCELO COc1ccc(N2CCC[N@@H+](Cc3noc(C4CCOCC4)n3)CC2)cc1 ZINC000170838376 509803898 /nfs/dbraw/zinc/80/38/98/509803898.db2.gz HCBZDAUMNDHGJI-UHFFFAOYSA-N 1 2 372.469 2.685 10 10 FFCELO COc1cc(Cl)cc(C[NH+]2CCN([C@@H](C)c3nc(C)no3)CC2)c1O ZINC000184690387 510465363 /nfs/dbraw/zinc/46/53/63/510465363.db2.gz DQFZQVSNPHKPPC-NSHDSACASA-N 1 2 366.849 2.624 10 10 FFCELO COc1ccc(N2CCCN(C(=O)[C@@H]3CCCn4cc[nH+]c43)CC2)cc1 ZINC000080582579 508085586 /nfs/dbraw/zinc/08/55/86/508085586.db2.gz DCGFOGNECHFAOF-GOSISDBHSA-N 1 2 354.454 2.508 10 10 FFCELO COc1cc(O)c(C[N@@H+]2CCO[C@@H](c3nc(C)cs3)C2)cc1OC ZINC000160067212 508933333 /nfs/dbraw/zinc/93/33/33/508933333.db2.gz RBXGNTMZAVVYBF-MRXNPFEDSA-N 1 2 350.440 2.748 10 10 FFCELO COc1cc(O)c(C[N@H+]2CCO[C@@H](c3nc(C)cs3)C2)cc1OC ZINC000160067212 508933337 /nfs/dbraw/zinc/93/33/37/508933337.db2.gz RBXGNTMZAVVYBF-MRXNPFEDSA-N 1 2 350.440 2.748 10 10 FFCELO O=C(c1cccc2c1C(=O)c1ccccc1C2=O)N1CCC[N@@H+](C2CC2)CC1 ZINC000175332698 510592902 /nfs/dbraw/zinc/59/29/02/510592902.db2.gz QDPRJPGCKPVBMS-UHFFFAOYSA-N 1 2 374.440 2.772 10 10 FFCELO O=C(c1cccc2c1C(=O)c1ccccc1C2=O)N1CCC[N@H+](C2CC2)CC1 ZINC000175332698 510592910 /nfs/dbraw/zinc/59/29/10/510592910.db2.gz QDPRJPGCKPVBMS-UHFFFAOYSA-N 1 2 374.440 2.772 10 10 FFCELO CCc1nnc([C@@H]2C[N@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)[nH]1 ZINC000129091980 508682350 /nfs/dbraw/zinc/68/23/50/508682350.db2.gz QCMUTDPJKXTTTM-SFHVURJKSA-N 1 2 355.486 2.931 10 10 FFCELO CCc1nnc([C@@H]2C[N@@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)[nH]1 ZINC000129091980 508682354 /nfs/dbraw/zinc/68/23/54/508682354.db2.gz QCMUTDPJKXTTTM-SFHVURJKSA-N 1 2 355.486 2.931 10 10 FFCELO CCc1nc([C@@H]2C[N@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)n[nH]1 ZINC000129091980 508682357 /nfs/dbraw/zinc/68/23/57/508682357.db2.gz QCMUTDPJKXTTTM-SFHVURJKSA-N 1 2 355.486 2.931 10 10 FFCELO CCc1nc([C@@H]2C[N@@H+](Cc3ccc(N4CCCCC4)cc3)CCO2)n[nH]1 ZINC000129091980 508682359 /nfs/dbraw/zinc/68/23/59/508682359.db2.gz QCMUTDPJKXTTTM-SFHVURJKSA-N 1 2 355.486 2.931 10 10 FFCELO Oc1cc2c(cc1C[N@@H+]1CCCC[C@H]1c1nnc3n1CCCC3)OCO2 ZINC000160414803 508983947 /nfs/dbraw/zinc/98/39/47/508983947.db2.gz MKUXWCGPYRWHAA-AWEZNQCLSA-N 1 2 356.426 2.776 10 10 FFCELO Oc1cc2c(cc1C[N@H+]1CCCC[C@H]1c1nnc3n1CCCC3)OCO2 ZINC000160414803 508983950 /nfs/dbraw/zinc/98/39/50/508983950.db2.gz MKUXWCGPYRWHAA-AWEZNQCLSA-N 1 2 356.426 2.776 10 10 FFCELO COc1cc(Cl)cc(C[N@@H+]2CCO[C@H](Cn3nc(C)cc3C)C2)c1O ZINC000184690894 510464954 /nfs/dbraw/zinc/46/49/54/510464954.db2.gz VGJKRQPYUIMSNM-INIZCTEOSA-N 1 2 365.861 2.769 10 10 FFCELO COc1cc(Cl)cc(C[N@H+]2CCO[C@H](Cn3nc(C)cc3C)C2)c1O ZINC000184690894 510464964 /nfs/dbraw/zinc/46/49/64/510464964.db2.gz VGJKRQPYUIMSNM-INIZCTEOSA-N 1 2 365.861 2.769 10 10 FFCELO C[C@H]([NH2+]C[C@]1(N2CCOCC2)CCSC1)c1ccc(F)c(F)c1O ZINC000191221841 510556230 /nfs/dbraw/zinc/55/62/30/510556230.db2.gz YDMOYSWSLAEIMY-YVEFUNNKSA-N 1 2 358.454 2.529 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[N@@H+]2CCCN(c3cccnn3)CC2)c1O ZINC000177125859 509886755 /nfs/dbraw/zinc/88/67/55/509886755.db2.gz MMLBOXWEXXHVJX-UHFFFAOYSA-N 1 2 360.845 2.751 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[N@H+]2CCCN(c3cccnn3)CC2)c1O ZINC000177125859 509886759 /nfs/dbraw/zinc/88/67/59/509886759.db2.gz MMLBOXWEXXHVJX-UHFFFAOYSA-N 1 2 360.845 2.751 10 10 FFCELO C[C@@H]([NH2+]Cc1cc(Br)cc(Br)c1O)[C@H](C)O ZINC000309971192 729740074 /nfs/dbraw/zinc/74/00/74/729740074.db2.gz POUITOUGGFGCAD-RQJHMYQMSA-N 1 2 353.054 2.776 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[NH+]2CCC(N3CCO[C@H](C)C3)CC2)c1O ZINC000177279912 509976089 /nfs/dbraw/zinc/97/60/89/509976089.db2.gz SXSDGKNEIBITEQ-CYBMUJFWSA-N 1 2 366.889 2.933 10 10 FFCELO CC(=O)c1cc(Cl)cc(CN2CCC([N@H+]3CCO[C@H](C)C3)CC2)c1O ZINC000177279912 509976094 /nfs/dbraw/zinc/97/60/94/509976094.db2.gz SXSDGKNEIBITEQ-CYBMUJFWSA-N 1 2 366.889 2.933 10 10 FFCELO CC(=O)c1cc(Cl)cc(CN2CCC([N@@H+]3CCO[C@H](C)C3)CC2)c1O ZINC000177279912 509976099 /nfs/dbraw/zinc/97/60/99/509976099.db2.gz SXSDGKNEIBITEQ-CYBMUJFWSA-N 1 2 366.889 2.933 10 10 FFCELO COc1cc(Cl)cc(C[NH+]2CCN([C@H](C)c3nc(C)no3)CC2)c1O ZINC000184690369 510465000 /nfs/dbraw/zinc/46/50/00/510465000.db2.gz DQFZQVSNPHKPPC-LLVKDONJSA-N 1 2 366.849 2.624 10 10 FFCELO COc1cc(Cl)cc(C[N@H+]2C[C@H](OC)C[C@@H]2c2nc(C)no2)c1O ZINC000190156184 509974517 /nfs/dbraw/zinc/97/45/17/509974517.db2.gz FWFDPCGBQLBGIC-CHWSQXEVSA-N 1 2 353.806 2.708 10 10 FFCELO COc1cc(Cl)cc(C[N@@H+]2C[C@H](OC)C[C@@H]2c2nc(C)no2)c1O ZINC000190156184 509974515 /nfs/dbraw/zinc/97/45/15/509974515.db2.gz FWFDPCGBQLBGIC-CHWSQXEVSA-N 1 2 353.806 2.708 10 10 FFCELO Cc1ncc(C[NH+]2CCN(C(=O)NCc3ccc(N(C)C)cc3)CC2)s1 ZINC000111417177 508096857 /nfs/dbraw/zinc/09/68/57/508096857.db2.gz PLQFACYNNORRSL-UHFFFAOYSA-N 1 2 373.526 2.545 10 10 FFCELO C[C@H]([NH2+][C@H]1CCc2ncnn2C1)c1cc(Br)cc(F)c1O ZINC000185994084 509469774 /nfs/dbraw/zinc/46/97/74/509469774.db2.gz OHSRMEZYZMZGKJ-WPRPVWTQSA-N 1 2 355.211 2.551 10 10 FFCELO COc1cc(O)c(C[N@@H+]2CCO[C@H](c3nc(C)cs3)C2)cc1OC ZINC000160067088 508933119 /nfs/dbraw/zinc/93/31/19/508933119.db2.gz RBXGNTMZAVVYBF-INIZCTEOSA-N 1 2 350.440 2.748 10 10 FFCELO COc1cc(O)c(C[N@H+]2CCO[C@H](c3nc(C)cs3)C2)cc1OC ZINC000160067088 508933122 /nfs/dbraw/zinc/93/31/22/508933122.db2.gz RBXGNTMZAVVYBF-INIZCTEOSA-N 1 2 350.440 2.748 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[NH+]2CCC[C@H]([N@H+](C)CC(=O)[O-])CC2)c1O ZINC000192015290 509297683 /nfs/dbraw/zinc/29/76/83/509297683.db2.gz ZIVKJNMHBZEERY-HNNXBMFYSA-N 1 2 368.861 2.619 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[NH+]2CCC[C@H]([N@@H+](C)CC(=O)[O-])CC2)c1O ZINC000192015290 509297687 /nfs/dbraw/zinc/29/76/87/509297687.db2.gz ZIVKJNMHBZEERY-HNNXBMFYSA-N 1 2 368.861 2.619 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[N@H+]2CCC[C@H]([NH+](C)CC(=O)[O-])CC2)c1O ZINC000192015290 509297693 /nfs/dbraw/zinc/29/76/93/509297693.db2.gz ZIVKJNMHBZEERY-HNNXBMFYSA-N 1 2 368.861 2.619 10 10 FFCELO CC(=O)c1cc(Cl)cc(C[N@@H+]2CCC[C@H]([NH+](C)CC(=O)[O-])CC2)c1O ZINC000192015290 509297698 /nfs/dbraw/zinc/29/76/98/509297698.db2.gz ZIVKJNMHBZEERY-HNNXBMFYSA-N 1 2 368.861 2.619 10 10 FFCELO CO[C@@H]1C[C@H](c2nc(C)no2)[N@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151903 509971486 /nfs/dbraw/zinc/97/14/86/509971486.db2.gz LRJSUSCXELOKLE-CHWSQXEVSA-N 1 2 368.231 2.808 10 10 FFCELO CO[C@@H]1C[C@H](c2nc(C)no2)[N@@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151903 509971492 /nfs/dbraw/zinc/97/14/92/509971492.db2.gz LRJSUSCXELOKLE-CHWSQXEVSA-N 1 2 368.231 2.808 10 10 FFCELO COc1cc(Cl)cc(C[N@@H+]2C[C@@H](OC)C[C@@H]2c2nc(C)no2)c1O ZINC000190156147 509973463 /nfs/dbraw/zinc/97/34/63/509973463.db2.gz FWFDPCGBQLBGIC-QWHCGFSZSA-N 1 2 353.806 2.708 10 10 FFCELO COc1cc(Cl)cc(C[N@H+]2C[C@@H](OC)C[C@@H]2c2nc(C)no2)c1O ZINC000190156147 509973467 /nfs/dbraw/zinc/97/34/67/509973467.db2.gz FWFDPCGBQLBGIC-QWHCGFSZSA-N 1 2 353.806 2.708 10 10 FFCELO COc1cc(Cl)cc(C[N@@H+]2C[C@H](OC)C[C@H]2c2nc(C)no2)c1O ZINC000190156166 509973782 /nfs/dbraw/zinc/97/37/82/509973782.db2.gz FWFDPCGBQLBGIC-OLZOCXBDSA-N 1 2 353.806 2.708 10 10 FFCELO COc1cc(Cl)cc(C[N@H+]2C[C@H](OC)C[C@H]2c2nc(C)no2)c1O ZINC000190156166 509973791 /nfs/dbraw/zinc/97/37/91/509973791.db2.gz FWFDPCGBQLBGIC-OLZOCXBDSA-N 1 2 353.806 2.708 10 10 FFCELO C[C@H](O)[C@H](C)[NH2+]Cc1cc(Br)cc(Br)c1O ZINC000309971187 729740193 /nfs/dbraw/zinc/74/01/93/729740193.db2.gz POUITOUGGFGCAD-BQBZGAKWSA-N 1 2 353.054 2.776 10 10 FFCELO Cc1nc(CN2CCC[N@@H+](Cc3c(O)ccc(Cl)c3F)CC2)no1 ZINC000191153735 510525771 /nfs/dbraw/zinc/52/57/71/510525771.db2.gz VMCOZBLUFSDWQL-UHFFFAOYSA-N 1 2 354.813 2.584 10 10 FFCELO Oc1cc2c(cc1C[N@@H+]1CCCC[C@@H]1c1nnc3n1CCCC3)OCO2 ZINC000160414659 508983816 /nfs/dbraw/zinc/98/38/16/508983816.db2.gz MKUXWCGPYRWHAA-CQSZACIVSA-N 1 2 356.426 2.776 10 10 FFCELO Oc1cc2c(cc1C[N@H+]1CCCC[C@@H]1c1nnc3n1CCCC3)OCO2 ZINC000160414659 508983829 /nfs/dbraw/zinc/98/38/29/508983829.db2.gz MKUXWCGPYRWHAA-CQSZACIVSA-N 1 2 356.426 2.776 10 10 FFCELO Cc1cc(F)ccc1/C=C1\SC(=S)N(CC[NH+]2CCOCC2)C1=O ZINC000101683942 508254678 /nfs/dbraw/zinc/25/46/78/508254678.db2.gz UZANQWORSHWPJB-PTNGSMBKSA-N 1 2 366.483 2.668 10 10 FFCELO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000172753417 509215080 /nfs/dbraw/zinc/21/50/80/509215080.db2.gz DWYYQMNYERDRJT-MRXNPFEDSA-N 1 2 359.495 2.702 10 10 FFCELO COc1ccc(O)c([C@H](C)NC(=O)NC2CCN(c3cccc[nH+]3)CC2)c1 ZINC000103512575 1003066455 /nfs/dbraw/zinc/06/64/55/1003066455.db2.gz QBPDOLKXFFDIOD-AWEZNQCLSA-N 1 2 370.453 2.825 10 10 FFCELO CCN(CC)S(=O)(=O)c1cc(C[NH+](CC)CC)c(O)c2ncccc12 ZINC000059517974 507502796 /nfs/dbraw/zinc/50/27/96/507502796.db2.gz VEQZSOTVUJTMQQ-UHFFFAOYSA-N 1 2 365.499 2.813 10 10 FFCELO CCc1noc([C@@H](C)N2CC[NH+](Cc3cc(Cl)ccc3O)CC2)n1 ZINC000121381033 728625900 /nfs/dbraw/zinc/62/59/00/728625900.db2.gz TTZRZOIHRYERGP-GFCCVEGCSA-N 1 2 350.850 2.870 10 10 FFCELO C[C@H]([NH2+]C[C@@]1(N2CCOCC2)CCSC1)c1ccc(F)c(F)c1O ZINC000191221865 510555815 /nfs/dbraw/zinc/55/58/15/510555815.db2.gz YDMOYSWSLAEIMY-SJCJKPOMSA-N 1 2 358.454 2.529 10 10 FFCELO CCn1cc([C@H]2C[N@H+](Cc3cc(Cl)cc(OC)c3O)CCO2)cn1 ZINC000191707946 510795719 /nfs/dbraw/zinc/79/57/19/510795719.db2.gz OSZKKFMYQJOAEA-MRXNPFEDSA-N 1 2 351.834 2.844 10 10 FFCELO CCn1cc([C@H]2C[N@@H+](Cc3cc(Cl)cc(OC)c3O)CCO2)cn1 ZINC000191707946 510795724 /nfs/dbraw/zinc/79/57/24/510795724.db2.gz OSZKKFMYQJOAEA-MRXNPFEDSA-N 1 2 351.834 2.844 10 10 FFCELO Cc1nc(C[N@@H+]2CCCN(C(=O)c3ccc(C)c(O)c3O)CC2)cs1 ZINC000179483970 509470303 /nfs/dbraw/zinc/47/03/03/509470303.db2.gz ZMNBYVFBOWZRPQ-UHFFFAOYSA-N 1 2 361.467 2.519 10 10 FFCELO Cc1nc(C[N@H+]2CCCN(C(=O)c3ccc(C)c(O)c3O)CC2)cs1 ZINC000179483970 509470310 /nfs/dbraw/zinc/47/03/10/509470310.db2.gz ZMNBYVFBOWZRPQ-UHFFFAOYSA-N 1 2 361.467 2.519 10 10 FFCELO Cn1cc([C@H]2CN(C(=O)OC(C)(C)C)CC[N@@H+]2Cc2ccccc2O)cn1 ZINC000183264139 509686893 /nfs/dbraw/zinc/68/68/93/509686893.db2.gz PHABXPJVFROZPC-QGZVFWFLSA-N 1 2 372.469 2.920 10 10 FFCELO Cn1cc([C@H]2CN(C(=O)OC(C)(C)C)CC[N@H+]2Cc2ccccc2O)cn1 ZINC000183264139 509686904 /nfs/dbraw/zinc/68/69/04/509686904.db2.gz PHABXPJVFROZPC-QGZVFWFLSA-N 1 2 372.469 2.920 10 10 FFCELO C[C@@H]([NH2+]C[C@@]1(N2CCOCC2)CCSC1)c1ccc(F)c(F)c1O ZINC000191221875 510555355 /nfs/dbraw/zinc/55/53/55/510555355.db2.gz YDMOYSWSLAEIMY-PXAZEXFGSA-N 1 2 358.454 2.529 10 10 FFCELO COc1cc(Cl)cc(C[N@@H+]2CCO[C@@H](Cn3nc(C)cc3C)C2)c1O ZINC000184690920 510464585 /nfs/dbraw/zinc/46/45/85/510464585.db2.gz VGJKRQPYUIMSNM-MRXNPFEDSA-N 1 2 365.861 2.769 10 10 FFCELO COc1cc(Cl)cc(C[N@H+]2CCO[C@@H](Cn3nc(C)cc3C)C2)c1O ZINC000184690920 510464592 /nfs/dbraw/zinc/46/45/92/510464592.db2.gz VGJKRQPYUIMSNM-MRXNPFEDSA-N 1 2 365.861 2.769 10 10 FFCELO C[C@@H](O)[C@@H](C)[NH2+]Cc1cc(Br)cc(Br)c1O ZINC000309971191 729740079 /nfs/dbraw/zinc/74/00/79/729740079.db2.gz POUITOUGGFGCAD-RNFRBKRXSA-N 1 2 353.054 2.776 10 10 FFCELO O=C(NCCCSc1nccs1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000154658838 728809263 /nfs/dbraw/zinc/80/92/63/728809263.db2.gz QUJLIMVUXCIPRM-CYBMUJFWSA-N 1 2 351.501 2.696 10 10 FFCELO Cc1cc(Br)cc(C[N@@H+]2CCO[C@@H](Cn3cccn3)C2)c1O ZINC000180128092 509767486 /nfs/dbraw/zinc/76/74/86/509767486.db2.gz MIKLFXRJWQNUSB-OAHLLOKOSA-N 1 2 366.259 2.561 10 10 FFCELO Cc1cc(Br)cc(C[N@H+]2CCO[C@@H](Cn3cccn3)C2)c1O ZINC000180128092 509767490 /nfs/dbraw/zinc/76/74/90/509767490.db2.gz MIKLFXRJWQNUSB-OAHLLOKOSA-N 1 2 366.259 2.561 10 10 FFCELO COc1ccc(N2CCCN(C(=O)[C@H]3CCCn4cc[nH+]c43)CC2)cc1 ZINC000080582581 508085762 /nfs/dbraw/zinc/08/57/62/508085762.db2.gz DCGFOGNECHFAOF-SFHVURJKSA-N 1 2 354.454 2.508 10 10 FFCELO CO[C@H]1C[C@@H](c2nc(C)no2)[N@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151853 509971230 /nfs/dbraw/zinc/97/12/30/509971230.db2.gz LRJSUSCXELOKLE-STQMWFEESA-N 1 2 368.231 2.808 10 10 FFCELO CO[C@H]1C[C@@H](c2nc(C)no2)[N@@H+](Cc2cc(Br)ccc2O)C1 ZINC000190151853 509971240 /nfs/dbraw/zinc/97/12/40/509971240.db2.gz LRJSUSCXELOKLE-STQMWFEESA-N 1 2 368.231 2.808 10 10 FFCELO CCOc1cccc(C[NH2+]Cc2nc(COc3ccccc3)n[nH]2)c1O ZINC000185767513 509345776 /nfs/dbraw/zinc/34/57/76/509345776.db2.gz JGRCRBUHCKWTSA-UHFFFAOYSA-N 1 2 354.410 2.778 10 10 FFCELO CCOc1cccc(C[NH2+]Cc2nnc(COc3ccccc3)[nH]2)c1O ZINC000185767513 509345783 /nfs/dbraw/zinc/34/57/83/509345783.db2.gz JGRCRBUHCKWTSA-UHFFFAOYSA-N 1 2 354.410 2.778 10 10 FFCELO O=C(C[NH+]1CCN(c2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)cc1 ZINC000052537384 132206337 /nfs/dbraw/zinc/20/63/37/132206337.db2.gz VJTHGYLWYQOBRG-UHFFFAOYSA-N 1 2 373.840 2.829 10 10 FFCELO COc1ccc(N2CCC[N@H+](CC(=O)Nc3nc(C)cs3)CC2)cc1 ZINC000053774457 506442784 /nfs/dbraw/zinc/44/27/84/506442784.db2.gz HTSNRGIPYDAGHI-UHFFFAOYSA-N 1 2 360.483 2.611 10 10 FFCELO COc1ccc(N2CCC[N@@H+](CC(=O)Nc3nc(C)cs3)CC2)cc1 ZINC000053774457 506442789 /nfs/dbraw/zinc/44/27/89/506442789.db2.gz HTSNRGIPYDAGHI-UHFFFAOYSA-N 1 2 360.483 2.611 10 10 FFCELO CCn1cc([C@@H]2C[N@H+](Cc3cc(Br)ccc3O)CCO2)cn1 ZINC000191704998 510793726 /nfs/dbraw/zinc/79/37/26/510793726.db2.gz FGXZECFYMXTROP-INIZCTEOSA-N 1 2 366.259 2.945 10 10 FFCELO CCn1cc([C@@H]2C[N@@H+](Cc3cc(Br)ccc3O)CCO2)cn1 ZINC000191704998 510793734 /nfs/dbraw/zinc/79/37/34/510793734.db2.gz FGXZECFYMXTROP-INIZCTEOSA-N 1 2 366.259 2.945 10 10 FFCELO Cn1cc([C@@H]2CN(C(=O)OC(C)(C)C)CC[N@@H+]2Cc2ccccc2O)cn1 ZINC000183264117 509686479 /nfs/dbraw/zinc/68/64/79/509686479.db2.gz PHABXPJVFROZPC-KRWDZBQOSA-N 1 2 372.469 2.920 10 10 FFCELO Cn1cc([C@@H]2CN(C(=O)OC(C)(C)C)CC[N@H+]2Cc2ccccc2O)cn1 ZINC000183264117 509686485 /nfs/dbraw/zinc/68/64/85/509686485.db2.gz PHABXPJVFROZPC-KRWDZBQOSA-N 1 2 372.469 2.920 10 10 FFCELO CC(C)c1[nH+]c2c(n1C)CCN(C(=O)NCc1ccc(N(C)C)cc1)C2 ZINC000112712443 508213914 /nfs/dbraw/zinc/21/39/14/508213914.db2.gz RANNRBMFGLZZOZ-UHFFFAOYSA-N 1 2 355.486 2.877 10 10 FFCELO C[NH+](C)CCOc1cc2oc3c(c2c(O)c1)C(=O)c1ccccc1C3=O ZINC000027407445 507655583 /nfs/dbraw/zinc/65/55/83/507655583.db2.gz SIAUHMVIOVZXSB-UHFFFAOYSA-N 1 2 351.358 2.854 10 10 FFCELO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172753414 509213293 /nfs/dbraw/zinc/21/32/93/509213293.db2.gz DWYYQMNYERDRJT-INIZCTEOSA-N 1 2 359.495 2.702 10 10 FFCELO