smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000000787957 568214407 /nfs/dbraw/zinc/21/44/07/568214407.db2.gz ARSMXFLUZCBAGF-UHFFFAOYSA-N 1 1 369.472 5.257 50 30 FKEAMO CC#CC(CCC[N@@H+](C)Cc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000001745179 519329692 /nfs/dbraw/zinc/32/96/92/519329692.db2.gz SFRBWVMDCABPND-UHFFFAOYSA-N 1 1 367.536 5.908 50 30 FKEAMO CCCCCCCCCC(=O)N1c2ccc(C)cc2[C@@H]2C[N@H+](C)CC[C@@H]21 ZINC000001773959 519975104 /nfs/dbraw/zinc/97/51/04/519975104.db2.gz DDPJQMPWGGYLRI-UNMCSNQZSA-N 1 1 356.554 5.270 50 30 FKEAMO CCN1c2cc(Cl)c(Cl)cc2N(CC)C1=C/C=[NH+]/c1ccccc1 ZINC000001882630 571249494 /nfs/dbraw/zinc/24/94/94/571249494.db2.gz CSJUPLAKKSKSQQ-SSDVNMTOSA-N 1 1 360.288 5.904 50 30 FKEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000002714245 570667548 /nfs/dbraw/zinc/66/75/48/570667548.db2.gz WAKQJSMYCQAPAT-UHFFFAOYSA-N 1 1 374.875 5.647 50 30 FKEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 ZINC000002715005 570667872 /nfs/dbraw/zinc/66/78/72/570667872.db2.gz YIISVFKRQHSYOT-UHFFFAOYSA-N 1 1 360.848 5.339 50 30 FKEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 ZINC000002715293 571340480 /nfs/dbraw/zinc/34/04/80/571340480.db2.gz NHVMZNFLFDGAEW-UHFFFAOYSA-N 1 1 370.456 5.084 50 30 FKEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 ZINC000002974748 571343108 /nfs/dbraw/zinc/34/31/08/571343108.db2.gz IVPUCFRUNJGWQU-UHFFFAOYSA-N 1 1 360.848 5.339 50 30 FKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC[C@@H](C)CC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000004026796 571205937 /nfs/dbraw/zinc/20/59/37/571205937.db2.gz PYKDCRBJPIRCPQ-YQZGMWGASA-N 1 1 373.581 5.059 50 30 FKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC[C@H](C)CC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000004026797 571205980 /nfs/dbraw/zinc/20/59/80/571205980.db2.gz PYKDCRBJPIRCPQ-YNNPTHKMSA-N 1 1 373.581 5.059 50 30 FKEAMO C=CCSC1=[NH+]C(C)(C)C=C(C=Cc2c(Cl)cccc2Cl)N1 ZINC000004039919 571209577 /nfs/dbraw/zinc/20/95/77/571209577.db2.gz VXUZRIZDQUTGNE-CMDGGOBGSA-N 1 1 353.318 5.548 50 30 FKEAMO C=CCSC1=[NH+]C(C)(C)C=C(C=Cc2ccc(Cl)cc2Cl)N1 ZINC000004039930 206286337 /nfs/dbraw/zinc/28/63/37/206286337.db2.gz UARMTBHFRVRVNA-SOFGYWHQSA-N 1 1 353.318 5.548 50 30 FKEAMO CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccccc1 ZINC000004180669 519713856 /nfs/dbraw/zinc/71/38/56/519713856.db2.gz GOVAHGCIJNUIER-LPYMAVHISA-N 1 1 368.481 5.159 50 30 FKEAMO Cc1cccc(N=CC2=CC(=[NH+]Nc3ccc(Cl)cc3)C=CC2=O)c1O ZINC000004550763 571270952 /nfs/dbraw/zinc/27/09/52/571270952.db2.gz DDFTXZWPGAIMFJ-OBMCKAMCSA-N 1 1 365.820 6.226 50 30 FKEAMO Cc1ccc(N=CC2=CC(=[NH+]Nc3ccc(Cl)cc3)C=CC2=O)c(O)c1 ZINC000004575840 570843458 /nfs/dbraw/zinc/84/34/58/570843458.db2.gz YLBWCWMAORHKTJ-OBMCKAMCSA-N 1 1 365.820 6.226 50 30 FKEAMO COc1cccc2sc(NC(=[NH+]c3ccccc3)c3ccccc3)nc21 ZINC000004747664 206180948 /nfs/dbraw/zinc/18/09/48/206180948.db2.gz RABRVIRKYQYHAS-UHFFFAOYSA-N 1 1 359.454 5.495 50 30 FKEAMO C=CC/[NH+]=C(\SCC=C)N(Cc1ccccc1)Cc1ccc(F)cc1 ZINC000007036629 207184840 /nfs/dbraw/zinc/18/48/40/207184840.db2.gz HGXMCNXTKTWVDY-LNVKXUELSA-N 1 1 354.494 5.289 50 30 FKEAMO CCCCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008397398 519982160 /nfs/dbraw/zinc/98/21/60/519982160.db2.gz KIKWROWJMGIRHU-UHFFFAOYSA-N 1 1 370.581 6.309 50 30 FKEAMO CCCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008398138 519979008 /nfs/dbraw/zinc/97/90/08/519979008.db2.gz SZXWZXKUAVEZDA-UHFFFAOYSA-N 1 1 356.554 5.918 50 30 FKEAMO CCCCCCCCCCCC[NH2+]Cn1c2ccc(Cl)cc2oc1=O ZINC000008427100 520009392 /nfs/dbraw/zinc/00/93/92/520009392.db2.gz CAIJTFOMPJUHNS-UHFFFAOYSA-N 1 1 366.933 5.716 50 30 FKEAMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCC[N@H+]1C ZINC000008457016 519998841 /nfs/dbraw/zinc/99/88/41/519998841.db2.gz IWROSCADYPUKCR-NRFANRHFSA-N 1 1 352.607 5.678 50 30 FKEAMO CCCCCCCCCCCCCCCCNC(=O)[C@H]1CCC[N@H+]1C ZINC000008457018 519998265 /nfs/dbraw/zinc/99/82/65/519998265.db2.gz IWROSCADYPUKCR-OAQYLSRUSA-N 1 1 352.607 5.678 50 30 FKEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(Oc3ccccc3)cc2c1=O ZINC000008572576 518770324 /nfs/dbraw/zinc/77/03/24/518770324.db2.gz VMXWKGWVPGTJDC-UHFFFAOYSA-N 1 1 360.457 5.215 50 30 FKEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(OCc3ccccc3)cc2c1=O ZINC000008717241 571057149 /nfs/dbraw/zinc/05/71/49/571057149.db2.gz FVAUBGVZRXHOKE-UHFFFAOYSA-N 1 1 374.484 5.002 50 30 FKEAMO C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000011344664 207312510 /nfs/dbraw/zinc/31/25/10/207312510.db2.gz ANEYIQQFRMLMKU-SFHVURJKSA-N 1 1 369.468 5.004 50 30 FKEAMO C[C@H](c1cccc(NC(=O)c2ccccc2)c1)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000011344668 571234110 /nfs/dbraw/zinc/23/41/10/571234110.db2.gz ANEYIQQFRMLMKU-GOSISDBHSA-N 1 1 369.468 5.004 50 30 FKEAMO C=CCc1cc(OC)cc(C[N@@H+](C)Cc2cccc(Cl)c2Cl)c1O ZINC000012691144 220018456 /nfs/dbraw/zinc/01/84/56/220018456.db2.gz QVSZKRQXGMTJFA-UHFFFAOYSA-N 1 1 366.288 5.068 50 30 FKEAMO C=CCc1cc(OC)cc(C[N@H+](C)Cc2cccc(Cl)c2Cl)c1O ZINC000012691144 220018453 /nfs/dbraw/zinc/01/84/53/220018453.db2.gz QVSZKRQXGMTJFA-UHFFFAOYSA-N 1 1 366.288 5.068 50 30 FKEAMO COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1C[NH+]1CCCCC1 ZINC000013068710 523542724 /nfs/dbraw/zinc/54/27/24/523542724.db2.gz JWYKBMIPCHGHJR-PKNBQFBNSA-N 1 1 369.892 5.231 50 30 FKEAMO CCCCC[C@@H]1/C(=N/O)C[C@H](c2ccccc2)[N@H+](C)[C@@H]1c1ccccc1 ZINC000013468180 571095858 /nfs/dbraw/zinc/09/58/58/571095858.db2.gz BIMIEBMZQZLFKK-ITMQSYJTSA-N 1 1 350.506 5.831 50 30 FKEAMO CCCCC[C@@H]1/C(=N/O)C[C@H](c2ccccc2)[N@H+](C)[C@H]1c1ccccc1 ZINC000013468184 571308168 /nfs/dbraw/zinc/30/81/68/571308168.db2.gz BIMIEBMZQZLFKK-ZKDDFZEFSA-N 1 1 350.506 5.831 50 30 FKEAMO N#Cc1c(Cl)nc(NC2CCCCC2)c2c1CC[N@@H+](C1CCCCC1)C2 ZINC000013738994 220092611 /nfs/dbraw/zinc/09/26/11/220092611.db2.gz CJSLXKZWAVSNSS-UHFFFAOYSA-N 1 1 372.944 5.042 50 30 FKEAMO N#Cc1c(Cl)nc(NC2CCCCC2)c2c1CC[N@H+](C1CCCCC1)C2 ZINC000013738994 220092609 /nfs/dbraw/zinc/09/26/09/220092609.db2.gz CJSLXKZWAVSNSS-UHFFFAOYSA-N 1 1 372.944 5.042 50 30 FKEAMO FC(F)(F)c1cccc(NC=CC=[NH+]c2cccc(C(F)(F)F)c2)c1 ZINC000017886610 570874269 /nfs/dbraw/zinc/87/42/69/570874269.db2.gz RZUIQNCSIZJPGE-MUVGXKKNSA-N 1 1 358.285 6.052 50 30 FKEAMO C[NH2+][C@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccc(C)cc2)=C1C ZINC000019792982 210157516 /nfs/dbraw/zinc/15/75/16/210157516.db2.gz QCJXFRJCDSLUKQ-SANMLTNESA-N 1 1 365.476 5.285 50 30 FKEAMO C[N@@H+](CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)Cc1ccccc1 ZINC000020386056 522404072 /nfs/dbraw/zinc/40/40/72/522404072.db2.gz WQJBUQLARJTPPB-UHFFFAOYSA-N 1 1 371.893 5.184 50 30 FKEAMO C[N@H+](CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)Cc1ccccc1 ZINC000020386056 522404058 /nfs/dbraw/zinc/40/40/58/522404058.db2.gz WQJBUQLARJTPPB-UHFFFAOYSA-N 1 1 371.893 5.184 50 30 FKEAMO CC([NH2+]Nc1ccc(C(C)(C)C)cc1)=C1Sc2ccccc2N=C1C ZINC000020615075 211291086 /nfs/dbraw/zinc/29/10/86/211291086.db2.gz JEMOZAJLVVFATH-HAHDFKILSA-N 1 1 351.519 6.221 50 30 FKEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1Cl ZINC000021798107 220366956 /nfs/dbraw/zinc/36/69/56/220366956.db2.gz CCDJFQPUIREJQF-UHFFFAOYSA-N 1 1 360.848 5.339 50 30 FKEAMO C[C@@H]([NH2+]CC(=O)NC1(C#N)CCCCCC1)c1ccc(Cl)cc1Cl ZINC000032906720 570844045 /nfs/dbraw/zinc/84/40/45/570844045.db2.gz LDJOAHXNESYDMF-CYBMUJFWSA-N 1 1 368.308 5.217 50 30 FKEAMO C[C@H]([NH2+]CC(=O)NC1(C#N)CCCCCC1)c1ccc(Cl)cc1Cl ZINC000032906721 570844541 /nfs/dbraw/zinc/84/45/41/570844541.db2.gz LDJOAHXNESYDMF-ZDUSSCGKSA-N 1 1 368.308 5.217 50 30 FKEAMO CC[N@@H+](CC#Cc1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1 ZINC000034347786 571151745 /nfs/dbraw/zinc/15/17/45/571151745.db2.gz ATBHGYHPJAQRDE-UHFFFAOYSA-N 1 1 357.969 6.394 50 30 FKEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(F)c1 ZINC000035841029 518788034 /nfs/dbraw/zinc/78/80/34/518788034.db2.gz UUPFPJCMFBTNOZ-UHFFFAOYSA-N 1 1 352.428 5.003 50 30 FKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(F)c1 ZINC000035841029 518788025 /nfs/dbraw/zinc/78/80/25/518788025.db2.gz UUPFPJCMFBTNOZ-UHFFFAOYSA-N 1 1 352.428 5.003 50 30 FKEAMO C=CC[N@H+](Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1 ZINC000035841140 571206494 /nfs/dbraw/zinc/20/64/94/571206494.db2.gz LHYWUZCKODSHQK-UHFFFAOYSA-N 1 1 352.522 5.113 50 30 FKEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(Cl)c1 ZINC000035843745 518787177 /nfs/dbraw/zinc/78/71/77/518787177.db2.gz ZWHUWFJFUYGWLU-UHFFFAOYSA-N 1 1 368.883 5.517 50 30 FKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(Cl)c1 ZINC000035843745 518787172 /nfs/dbraw/zinc/78/71/72/518787172.db2.gz ZWHUWFJFUYGWLU-UHFFFAOYSA-N 1 1 368.883 5.517 50 30 FKEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc(F)c(F)c1 ZINC000035843750 518788240 /nfs/dbraw/zinc/78/82/40/518788240.db2.gz NBPFXPZVGWOIFJ-UHFFFAOYSA-N 1 1 370.418 5.142 50 30 FKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc(F)c(F)c1 ZINC000035843750 518788233 /nfs/dbraw/zinc/78/82/33/518788233.db2.gz NBPFXPZVGWOIFJ-UHFFFAOYSA-N 1 1 370.418 5.142 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccco2)C(C)C)o1 ZINC000036154583 571243819 /nfs/dbraw/zinc/24/38/19/571243819.db2.gz PWKMPBKRMCCOIC-UHFFFAOYSA-N 1 1 357.494 5.403 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccco2)C(C)C)o1 ZINC000036154583 571243817 /nfs/dbraw/zinc/24/38/17/571243817.db2.gz PWKMPBKRMCCOIC-UHFFFAOYSA-N 1 1 357.494 5.403 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccs2)C(C)C)o1 ZINC000036154639 571243834 /nfs/dbraw/zinc/24/38/34/571243834.db2.gz ZFGVLEVBNPGWIF-UHFFFAOYSA-N 1 1 373.562 5.872 50 30 FKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](CCC)Cc2ccc(OC)cc2)o1 ZINC000036167689 571243962 /nfs/dbraw/zinc/24/39/62/571243962.db2.gz LYFNPPBLXATAFA-UHFFFAOYSA-N 1 1 369.505 5.040 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2ccccc2F)CC(C)C)o1 ZINC000036167893 571243937 /nfs/dbraw/zinc/24/39/37/571243937.db2.gz ZNCMEEBINUGODJ-UHFFFAOYSA-N 1 1 371.496 5.417 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](CCC)Cc2ccccc2F)o1 ZINC000036202253 204299654 /nfs/dbraw/zinc/29/96/54/204299654.db2.gz KGJMYNUQVVHEON-UHFFFAOYSA-N 1 1 357.469 5.171 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](CCC)Cc2ccccc2F)o1 ZINC000036202253 204299650 /nfs/dbraw/zinc/29/96/50/204299650.db2.gz KGJMYNUQVVHEON-UHFFFAOYSA-N 1 1 357.469 5.171 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](Cc2ccc(C)o2)CC(C)C)o1 ZINC000036202555 571245150 /nfs/dbraw/zinc/24/51/50/571245150.db2.gz FGQKXGBUFMYVSG-UHFFFAOYSA-N 1 1 357.494 5.179 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(C)o2)C(C)C)o1 ZINC000036202589 571245093 /nfs/dbraw/zinc/24/50/93/571245093.db2.gz XECHPYUEFHYFOC-UHFFFAOYSA-N 1 1 371.521 5.712 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(C)o2)C(C)C)o1 ZINC000036202589 571245091 /nfs/dbraw/zinc/24/50/91/571245091.db2.gz XECHPYUEFHYFOC-UHFFFAOYSA-N 1 1 371.521 5.712 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCC)Cc2ccc(C)o2)o1 ZINC000036202676 204299604 /nfs/dbraw/zinc/29/96/04/204299604.db2.gz ALMPUVZIPMCYMZ-UHFFFAOYSA-N 1 1 371.521 5.713 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](Cc2ccc(C)cc2)C2CC2)o1 ZINC000036202812 571244956 /nfs/dbraw/zinc/24/49/56/571244956.db2.gz LWNVEYTVXZZJEC-UHFFFAOYSA-N 1 1 351.490 5.092 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](CCC)Cc2ccc(C)cc2)o1 ZINC000036202857 571244950 /nfs/dbraw/zinc/24/49/50/571244950.db2.gz XEWNUJHFHAEKBR-UHFFFAOYSA-N 1 1 353.506 5.340 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccsc2)C2CC2)o1 ZINC000036202880 571245048 /nfs/dbraw/zinc/24/50/48/571245048.db2.gz XWZYSAPWRYKZES-UHFFFAOYSA-N 1 1 371.546 5.626 50 30 FKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccsc2)C2CC2)o1 ZINC000036202880 571245047 /nfs/dbraw/zinc/24/50/47/571245047.db2.gz XWZYSAPWRYKZES-UHFFFAOYSA-N 1 1 371.546 5.626 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2cccc(F)c2)CC(C)C)o1 ZINC000036203063 571244941 /nfs/dbraw/zinc/24/49/41/571244941.db2.gz HGTPRDHWLWXTSR-UHFFFAOYSA-N 1 1 371.496 5.417 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](Cc2ccccc2C)C2CC2)o1 ZINC000036203284 204300583 /nfs/dbraw/zinc/30/05/83/204300583.db2.gz IXUYEPPTHLQXMO-UHFFFAOYSA-N 1 1 351.490 5.092 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](CCC)Cc2cccc(OC)c2)o1 ZINC000036203412 571244920 /nfs/dbraw/zinc/24/49/20/571244920.db2.gz SJNPEULPDSQDHI-UHFFFAOYSA-N 1 1 369.505 5.040 50 30 FKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](CCC)Cc2cccc(C)c2)o1 ZINC000036203493 204298603 /nfs/dbraw/zinc/29/86/03/204298603.db2.gz UMYLRXLHQDNCDW-UHFFFAOYSA-N 1 1 353.506 5.340 50 30 FKEAMO CC[N@@H+](Cc1ncc(-c2ccc(Cl)cc2)o1)[C@@H](C)c1ccc(C#N)cc1 ZINC000040135382 205059267 /nfs/dbraw/zinc/05/92/67/205059267.db2.gz WEHBWYZMNIPVOF-HNNXBMFYSA-N 1 1 365.864 5.450 50 30 FKEAMO CC[N@H+](Cc1ncc(-c2ccc(Cl)cc2)o1)[C@@H](C)c1ccc(C#N)cc1 ZINC000040135382 205059262 /nfs/dbraw/zinc/05/92/62/205059262.db2.gz WEHBWYZMNIPVOF-HNNXBMFYSA-N 1 1 365.864 5.450 50 30 FKEAMO CC[N@@H+](Cc1ncc(-c2ccc(Cl)cc2)o1)[C@H](C)c1ccc(C#N)cc1 ZINC000040135383 571083650 /nfs/dbraw/zinc/08/36/50/571083650.db2.gz WEHBWYZMNIPVOF-OAHLLOKOSA-N 1 1 365.864 5.450 50 30 FKEAMO CC[N@H+](Cc1ncc(-c2ccc(Cl)cc2)o1)[C@H](C)c1ccc(C#N)cc1 ZINC000040135383 571083649 /nfs/dbraw/zinc/08/36/49/571083649.db2.gz WEHBWYZMNIPVOF-OAHLLOKOSA-N 1 1 365.864 5.450 50 30 FKEAMO Cc1cc2c(cc1C)NC1(CCCCCC1)C(=[NH+]Cc1ccc(F)cc1)N2 ZINC000046153054 205133165 /nfs/dbraw/zinc/13/31/65/205133165.db2.gz DGXLYVZHEWBLLX-UHFFFAOYSA-N 1 1 365.496 5.972 50 30 FKEAMO Cc1ccc([C@@H](C(=O)NC2CCCCC2)[N@@H+](C)Cc2ccccc2)cc1 ZINC000049629727 570964832 /nfs/dbraw/zinc/96/48/32/570964832.db2.gz WDEJXGHKGHXFBD-QFIPXVFZSA-N 1 1 350.506 5.457 50 30 FKEAMO Cc1ccc([C@@H](C(=O)NC2CCCCC2)[N@H+](C)Cc2ccccc2)cc1 ZINC000049629727 570964826 /nfs/dbraw/zinc/96/48/26/570964826.db2.gz WDEJXGHKGHXFBD-QFIPXVFZSA-N 1 1 350.506 5.457 50 30 FKEAMO C[N@@H+](CC(=O)Nc1nc(-c2c[nH]c3ccccc32)cs1)C1CCCCC1 ZINC000049770903 570966027 /nfs/dbraw/zinc/96/60/27/570966027.db2.gz MEQUGODDZDMZAF-UHFFFAOYSA-N 1 1 368.506 5.144 50 30 FKEAMO CCCC[NH+]=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 ZINC000049772139 570966094 /nfs/dbraw/zinc/96/60/94/570966094.db2.gz WTZSEDSTEZOCKG-UHFFFAOYSA-N 1 1 354.803 5.827 50 30 FKEAMO CC[NH+](CC)c1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)c(C)c1 ZINC000051318642 520913644 /nfs/dbraw/zinc/91/36/44/520913644.db2.gz KSNJHNYBUNBSFR-CCEZHUSRSA-N 1 1 350.506 5.773 50 30 FKEAMO CCOc1ccc(C(=O)C=CNc2ccc([NH+](CC)CC)cc2C)cc1 ZINC000051318797 520872493 /nfs/dbraw/zinc/87/24/93/520872493.db2.gz YWPUDAGCNUUMOH-CCEZHUSRSA-N 1 1 352.478 5.048 50 30 FKEAMO CC(C)[N@@H+](CC#CC=C(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000057234785 571061930 /nfs/dbraw/zinc/06/19/30/571061930.db2.gz RRXDNATUMLWSDD-UHFFFAOYSA-N 1 1 365.520 6.032 50 30 FKEAMO C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1Cc1nc(-c2ccccc2OCC)oc1C ZINC000067677417 221271258 /nfs/dbraw/zinc/27/12/58/221271258.db2.gz PWHZXSSQCSSHGB-SJLPKXTDSA-N 1 1 352.478 5.144 50 30 FKEAMO CCCCCCCCCCCC1=[NH+]CC[C@H]2c3cc(OC)ccc3N[C@H]12 ZINC000070665153 519985510 /nfs/dbraw/zinc/98/55/10/519985510.db2.gz CYZKFNCUYBQMOB-CVDCTZTESA-N 1 1 356.554 6.339 50 30 FKEAMO CCCCCCCCCCCC1=[NH+]CC[C@@H]2c3cc(OC)ccc3N[C@H]12 ZINC000070665155 519986715 /nfs/dbraw/zinc/98/67/15/519986715.db2.gz CYZKFNCUYBQMOB-XXBNENTESA-N 1 1 356.554 6.339 50 30 FKEAMO CCCCCCCCCCCC1=[NH+]CC[C@H]2c3cc(OC)ccc3N[C@@H]12 ZINC000070665157 519986696 /nfs/dbraw/zinc/98/66/96/519986696.db2.gz CYZKFNCUYBQMOB-WMZHIEFXSA-N 1 1 356.554 6.339 50 30 FKEAMO CCCCCCCCCCCC1=[NH+]CC[C@@H]2c3cc(OC)ccc3N[C@@H]12 ZINC000070665159 519986038 /nfs/dbraw/zinc/98/60/38/519986038.db2.gz CYZKFNCUYBQMOB-AUSIDOKSSA-N 1 1 356.554 6.339 50 30 FKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CC[C@H](C)CC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000072324095 570538232 /nfs/dbraw/zinc/53/82/32/570538232.db2.gz PYKDCRBJPIRCPQ-UUJRCUDDSA-N 1 1 373.581 5.059 50 30 FKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CC[C@@H](C)CC(C)(C)C4)[C@H]3C[C@@H]12 ZINC000072324096 570538227 /nfs/dbraw/zinc/53/82/27/570538227.db2.gz PYKDCRBJPIRCPQ-DAKGUZBVSA-N 1 1 373.581 5.059 50 30 FKEAMO CCC(C#CC[N@@H+](C)Cc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000075286465 571159889 /nfs/dbraw/zinc/15/98/89/571159889.db2.gz WAYNQJMZMJTQOK-UHFFFAOYSA-N 1 1 353.509 5.518 50 30 FKEAMO CCc1cccc(C)c1NC(=O)C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082048839 524062252 /nfs/dbraw/zinc/06/22/52/524062252.db2.gz DAUVWVZSGSCPBS-UHFFFAOYSA-N 1 1 364.411 5.296 50 30 FKEAMO CCc1cccc(C)c1NC(=O)C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082048839 524062251 /nfs/dbraw/zinc/06/22/51/524062251.db2.gz DAUVWVZSGSCPBS-UHFFFAOYSA-N 1 1 364.411 5.296 50 30 FKEAMO COc1cccc(NC(=O)C[N@@H+](C)C(c2ccccc2)c2ccccc2)c1 ZINC000082049828 525777980 /nfs/dbraw/zinc/77/79/80/525777980.db2.gz WWYPCDZLNHZJTL-UHFFFAOYSA-N 1 1 360.457 5.005 50 30 FKEAMO COc1cccc(NC(=O)C[N@H+](C)C(c2ccccc2)c2ccccc2)c1 ZINC000082049828 525777971 /nfs/dbraw/zinc/77/79/71/525777971.db2.gz WWYPCDZLNHZJTL-UHFFFAOYSA-N 1 1 360.457 5.005 50 30 FKEAMO C=CCOCC[N@H+](C)C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000096191810 571073081 /nfs/dbraw/zinc/07/30/81/571073081.db2.gz YTFOVAMBTIVZFZ-UHFFFAOYSA-N 1 1 357.497 5.113 50 30 FKEAMO COc1ccc(C(=O)/C=C\c2ccccc2Cl)cc1C[NH+]1CCCCC1 ZINC000096765869 523544332 /nfs/dbraw/zinc/54/43/32/523544332.db2.gz JWYKBMIPCHGHJR-LUAWRHEFSA-N 1 1 369.892 5.231 50 30 FKEAMO C(=[NH+]/CCc1ccccc1)\c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000100058483 222233951 /nfs/dbraw/zinc/23/39/51/222233951.db2.gz MVIUNXGANNTQFZ-XIEYBQDHSA-N 1 1 351.453 5.201 50 30 FKEAMO CCCCCCCCCCCCCCCCCC/[NH+]=C/c1ccccc1O ZINC000100287989 519993454 /nfs/dbraw/zinc/99/34/54/519993454.db2.gz DRNHFYUTXHIEFC-WNAAXNPUSA-N 1 1 373.625 8.073 50 30 FKEAMO CCCCC[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)[N@H+](C)[C@@H]1c1ccccc1 ZINC000100398605 209213928 /nfs/dbraw/zinc/21/39/28/209213928.db2.gz BIMIEBMZQZLFKK-RGNLNWCXSA-N 1 1 350.506 5.831 50 30 FKEAMO Clc1ccc(/[NH+]=C2\c3ccccc3CN2c2ccc(Cl)cc2)cc1 ZINC000100400789 570503787 /nfs/dbraw/zinc/50/37/87/570503787.db2.gz UDXLICZFPRSKOW-BSYVCWPDSA-N 1 1 353.252 6.092 50 30 FKEAMO FC(F)(F)c1cccc(NC=CC=[NH+]c2cccc(C(F)(F)F)c2)c1 ZINC000100470410 570504397 /nfs/dbraw/zinc/50/43/97/570504397.db2.gz RZUIQNCSIZJPGE-SEDINMGRSA-N 1 1 358.285 6.052 50 30 FKEAMO FC(F)(F)c1cccc(NC=CC=[NH+]c2cccc(C(F)(F)F)c2)c1 ZINC000100470412 209214694 /nfs/dbraw/zinc/21/46/94/209214694.db2.gz RZUIQNCSIZJPGE-FKVISXIQSA-N 1 1 358.285 6.052 50 30 FKEAMO FC(F)(F)c1cccc(NC=CC=[NH+]c2cccc(C(F)(F)F)c2)c1 ZINC000100683105 222249440 /nfs/dbraw/zinc/24/94/40/222249440.db2.gz RZUIQNCSIZJPGE-LQXHBIKOSA-N 1 1 358.285 6.052 50 30 FKEAMO CC(C)CC[C@]1(CC/[NH+]=C/c2ccc3c(c2)OCO3)CCOC(C)(C)C1 ZINC000100759687 519696504 /nfs/dbraw/zinc/69/65/04/519696504.db2.gz IJZWOXUHBZIEBU-DHNIJCFSSA-N 1 1 359.510 5.236 50 30 FKEAMO CC(C)CC[C@@]1(CC/[NH+]=C/c2ccc3c(c2)OCO3)CCOC(C)(C)C1 ZINC000100759689 519688156 /nfs/dbraw/zinc/68/81/56/519688156.db2.gz IJZWOXUHBZIEBU-ZZAWEDPDSA-N 1 1 359.510 5.236 50 30 FKEAMO CCCCCCCCCCCCSCCNC(=O)C[NH+]1CCCCC1 ZINC000101014539 520014341 /nfs/dbraw/zinc/01/43/41/520014341.db2.gz FRLOUZZIDJJQMD-UHFFFAOYSA-N 1 1 370.647 5.243 50 30 FKEAMO CCCCC[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)[N@H+](C)[C@H]1c1ccccc1 ZINC000102121262 570826976 /nfs/dbraw/zinc/82/69/76/570826976.db2.gz BIMIEBMZQZLFKK-NZLXZLRXSA-N 1 1 350.506 5.831 50 30 FKEAMO CCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@@H+](C)CC)c2c1 ZINC000102998523 222317981 /nfs/dbraw/zinc/31/79/81/222317981.db2.gz AXBWCMRBGVFMEL-UHFFFAOYSA-N 1 1 371.569 5.741 50 30 FKEAMO CCCCC[C@@H]1/C(=N\O)C[C@H](c2ccccc2)[N@H+](C)[C@@H]1c1ccccc1 ZINC000105211366 206004962 /nfs/dbraw/zinc/00/49/62/206004962.db2.gz BIMIEBMZQZLFKK-YQPCBTKSSA-N 1 1 350.506 5.831 50 30 FKEAMO CSC([NH2+]C1CCCCC1)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 ZINC000136212059 571194973 /nfs/dbraw/zinc/19/49/73/571194973.db2.gz ZCIDQANUUKHAFK-UHFFFAOYSA-N 1 1 361.595 6.011 50 30 FKEAMO CCCCC[C@@H]1/C(=N\O)C[C@H](c2ccccc2)[N@H+](C)[C@H]1c1ccccc1 ZINC000138296617 571311455 /nfs/dbraw/zinc/31/14/55/571311455.db2.gz BIMIEBMZQZLFKK-XGUBKSSSSA-N 1 1 350.506 5.831 50 30 FKEAMO C=CC/[NH+]=C(/SCC=C)N(Cc1ccccc1)Cc1ccc(F)cc1 ZINC000169617478 571244070 /nfs/dbraw/zinc/24/40/70/571244070.db2.gz HGXMCNXTKTWVDY-XTQSDGFTSA-N 1 1 354.494 5.289 50 30 FKEAMO FC(F)(F)c1cccc(NC=CC=[NH+]c2cccc(C(F)(F)F)c2)c1 ZINC000252428172 527685770 /nfs/dbraw/zinc/68/57/70/527685770.db2.gz RZUIQNCSIZJPGE-QHSYXICLSA-N 1 1 358.285 6.052 50 30 FKEAMO FC(F)(F)c1cccc(NC=CC=[NH+]c2cccc(C(F)(F)F)c2)c1 ZINC000252428173 527685871 /nfs/dbraw/zinc/68/58/71/527685871.db2.gz RZUIQNCSIZJPGE-UMMKHGEVSA-N 1 1 358.285 6.052 50 30 FKEAMO CCN1c2cc(Cl)c(Cl)cc2N(CC)C1=CC=[NH+]c1ccccc1 ZINC000254869213 521730549 /nfs/dbraw/zinc/73/05/49/521730549.db2.gz CSJUPLAKKSKSQQ-UHFFFAOYSA-N 1 1 360.288 5.904 50 30 FKEAMO CC1=C2CC[C@H](C)C[N@@H+]2[C@@H]2C[C@H]3[C@@H](CC[C@H]4[C@H]5CCC(=O)C=C5CC[C@@H]34)[C@@H]12 ZINC000261491397 520850803 /nfs/dbraw/zinc/85/08/03/520850803.db2.gz VWSQHFGJGHBKEZ-GTXHBMAKSA-N 1 1 365.561 5.352 50 30 FKEAMO CC1=C2CC[C@H](C)C[N@@H+]2[C@@H]2C[C@H]3[C@@H](CC[C@H]4[C@H]5CCC(=O)C=C5CC[C@@H]34)[C@H]12 ZINC000261491398 520850161 /nfs/dbraw/zinc/85/01/61/520850161.db2.gz VWSQHFGJGHBKEZ-NLKKGXEUSA-N 1 1 365.561 5.352 50 30 FKEAMO CC1=C2CC[C@H](C)C[N@@H+]2[C@@H]2C[C@H]3[C@H](CC[C@H]4[C@H]5CCC(=O)C=C5CC[C@@H]34)[C@@H]12 ZINC000261491399 520850719 /nfs/dbraw/zinc/85/07/19/520850719.db2.gz VWSQHFGJGHBKEZ-NRXOBMCVSA-N 1 1 365.561 5.352 50 30 FKEAMO CC1=C2CC[C@H](C)C[N@@H+]2[C@@H]2C[C@H]3[C@H](CC[C@H]4[C@H]5CCC(=O)C=C5CC[C@@H]34)[C@H]12 ZINC000261491400 520849519 /nfs/dbraw/zinc/84/95/19/520849519.db2.gz VWSQHFGJGHBKEZ-XNCSWSBWSA-N 1 1 365.561 5.352 50 30 FKEAMO CCCCCCCCCC[NH+]1C=CC(=C/C=C2\c3ccccc3N=C2C)C=C1 ZINC000367722003 571319553 /nfs/dbraw/zinc/31/95/53/571319553.db2.gz BRTZIVCNKZVPIA-JLPGSUDCSA-N 1 1 374.572 7.586 50 30 FKEAMO CCCCCCCCCC[NH+]1C=CC(=C/C=C2/c3ccccc3N=C2C)C=C1 ZINC000367722004 571319588 /nfs/dbraw/zinc/31/95/88/571319588.db2.gz BRTZIVCNKZVPIA-LFVJCYFKSA-N 1 1 374.572 7.586 50 30 FKEAMO CCCCCCCCCC[NH+]1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1 ZINC000367722007 571319659 /nfs/dbraw/zinc/31/96/59/571319659.db2.gz MWFDWMVXDLDNQN-HAHDFKILSA-N 1 1 360.545 7.196 50 30 FKEAMO CCCCCCCCCC[NH+]1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1 ZINC000367722008 571319630 /nfs/dbraw/zinc/31/96/30/571319630.db2.gz MWFDWMVXDLDNQN-HZHRSRAPSA-N 1 1 360.545 7.196 50 30 FKEAMO