smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCN(Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O ZINC000022044975 1081112293 /nfs/dbraw/zinc/11/22/93/1081112293.db2.gz JEIUBYBENRHCFQ-UHFFFAOYSA-N 1 2 353.293 4.263 50 10 FICALO COc1ccc(N2CC[NH+](Cn3c4ccccc4sc3=S)CC2)cc1 ZINC000023479637 136153008 /nfs/dbraw/zinc/15/30/08/136153008.db2.gz UNSRXBAPAXFCCN-UHFFFAOYSA-N 1 2 371.531 4.221 50 10 FICALO Oc1c(Br)cc(Br)cc1C[NH2+]Cc1ccccc1 ZINC000020366800 570914979 /nfs/dbraw/zinc/91/49/79/570914979.db2.gz MDKSHONLJQRSSQ-UHFFFAOYSA-N 1 2 371.072 4.207 50 10 FICALO COc1ccc(N2CC[NH+](Cc3csc(-c4cccs4)n3)CC2)cc1 ZINC000057336069 136128515 /nfs/dbraw/zinc/12/85/15/136128515.db2.gz FUHWBZALVZSFBW-UHFFFAOYSA-N 1 2 371.531 4.202 50 10 FICALO O=[N+]([O-])c1cccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000018847056 570878928 /nfs/dbraw/zinc/87/89/28/570878928.db2.gz XJJKLJHRSWOKPT-IBGZPJMESA-N 1 2 372.384 4.445 50 10 FICALO O=[N+]([O-])c1ccccc1[C@@H](Nc1cccc[nH+]1)c1ccc2cccnc2c1O ZINC000004164559 204124542 /nfs/dbraw/zinc/12/45/42/204124542.db2.gz MGFHRDKEEYAVJX-HXUWFJFHSA-N 1 2 372.384 4.445 50 10 FICALO O=c1oc2c(ccc(O)c2C[NH+]2CCCC2)cc1-c1ccc(Cl)cc1 ZINC000001237116 571042920 /nfs/dbraw/zinc/04/29/20/571042920.db2.gz JECMGAOXZZCIEU-UHFFFAOYSA-N 1 2 355.821 4.415 50 10 FICALO CC[C@H](C)[NH2+]Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000006755329 204267062 /nfs/dbraw/zinc/26/70/62/204267062.db2.gz ILVLVTWUXSUQPA-AWEZNQCLSA-N 1 2 351.446 4.286 50 10 FICALO CCCC[N@H+](C)Cc1cc(Br)cc(Br)c1O ZINC000019634509 570896233 /nfs/dbraw/zinc/89/62/33/570896233.db2.gz QWYNTJLPUSFKMB-UHFFFAOYSA-N 1 2 351.082 4.149 50 10 FICALO CCCC[N@@H+](C)Cc1cc(Br)cc(Br)c1O ZINC000019634509 570896234 /nfs/dbraw/zinc/89/62/34/570896234.db2.gz QWYNTJLPUSFKMB-UHFFFAOYSA-N 1 2 351.082 4.149 50 10 FICALO Oc1c([C@H](c2ccc(Cl)cc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019681924 570898227 /nfs/dbraw/zinc/89/82/27/570898227.db2.gz KNDLUQLXEIOXLJ-IBGZPJMESA-N 1 2 354.837 4.015 50 10 FICALO Cc1c(C)c2ccc(O)c(C[NH2+]CCc3ccc(Cl)cc3)c2oc1=O ZINC000020650129 570922796 /nfs/dbraw/zinc/92/27/96/570922796.db2.gz PXSQDBWNWTYPPF-UHFFFAOYSA-N 1 2 357.837 4.101 50 10 FICALO COc1ccc(C[NH2+][C@H](c2nccn2C)c2ccc(Cl)cc2)cc1C ZINC000040088608 571074227 /nfs/dbraw/zinc/07/42/27/571074227.db2.gz WXURYWZITWETHD-IBGZPJMESA-N 1 2 355.869 4.270 50 10 FICALO Oc1ccccc1CN1CCc2[nH+]c[nH]c2[C@@H]1c1c(F)cccc1Cl ZINC000067473192 205373749 /nfs/dbraw/zinc/37/37/49/205373749.db2.gz DSQAQHOOEZYUHF-IBGZPJMESA-N 1 2 357.816 4.056 50 10 FICALO COc1ccc(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000055543334 136126956 /nfs/dbraw/zinc/12/69/56/136126956.db2.gz HLIYLTOSFVWWRG-UHFFFAOYSA-N 1 2 351.277 4.324 50 10 FICALO CC[NH+](CC)Cc1c(O)ccc2c(C)c(-c3ccc(OC)cc3)c(=O)oc21 ZINC000004353833 570753866 /nfs/dbraw/zinc/75/38/66/570753866.db2.gz JJDSKKOCPDXUKH-UHFFFAOYSA-N 1 2 367.445 4.324 50 10 FICALO COc1ccc(N2CCN(c3cc(C)[nH+]c(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000057519790 136129480 /nfs/dbraw/zinc/12/94/80/136129480.db2.gz SFLZQYPVVSTYPP-UHFFFAOYSA-N 1 2 374.488 4.096 50 10 FICALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCC2)cc1-c1ccc(F)cc1 ZINC000001236767 571042174 /nfs/dbraw/zinc/04/21/74/571042174.db2.gz MUKMOCJQTORDRA-UHFFFAOYSA-N 1 2 353.393 4.291 50 10 FICALO C[NH+]1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 ZINC000002343908 204035768 /nfs/dbraw/zinc/03/57/68/204035768.db2.gz VWSSZSXJLTXLIB-UHFFFAOYSA-N 1 2 355.290 4.176 50 10 FICALO C[NH+]1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 ZINC000005575448 204216061 /nfs/dbraw/zinc/21/60/61/204216061.db2.gz PDOOHGJKJOJDBE-UHFFFAOYSA-N 1 2 355.290 4.176 50 10 FICALO Cc1cc[nH+]c(NCc2cc(Br)cc(Br)c2O)c1 ZINC000018324455 570837422 /nfs/dbraw/zinc/83/74/22/570837422.db2.gz QOMRGHWYXOIFSW-UHFFFAOYSA-N 1 2 372.060 4.233 50 10 FICALO Oc1c([C@@H](c2ccccc2Cl)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019681914 570898256 /nfs/dbraw/zinc/89/82/56/570898256.db2.gz TWFDNMVGHYWJHC-LJQANCHMSA-N 1 2 354.837 4.015 50 10 FICALO CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000013283059 206301353 /nfs/dbraw/zinc/30/13/53/206301353.db2.gz PVNJTKMSKVMLOT-JWGURIENSA-N 1 2 370.456 4.349 50 10 FICALO CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc([NH+](C)C)cc1 ZINC000101150097 570817330 /nfs/dbraw/zinc/81/73/30/570817330.db2.gz FWRHDMVUHVQBPR-LDADJPATSA-N 1 2 354.841 4.125 50 10 FICALO CN1CCCc2cc(CNC(=O)c3cccc(Oc4cc[nH+]cc4)c3)ccc21 ZINC000083878084 571055746 /nfs/dbraw/zinc/05/57/46/571055746.db2.gz FDUKFBJBWBBNDP-UHFFFAOYSA-N 1 2 373.456 4.186 50 10 FICALO COc1ccc(N2CC[NH+](Cc3cccc(Cl)c3Cl)CC2)cc1 ZINC000055543308 136126943 /nfs/dbraw/zinc/12/69/43/136126943.db2.gz QBCWQYPCUVSTRL-UHFFFAOYSA-N 1 2 351.277 4.324 50 10 FICALO CC1=NN(c2cccc(Cl)c2)C(=O)C1=C[NH2+]Nc1ccc(C)c(C)c1 ZINC000223247392 568630269 /nfs/dbraw/zinc/63/02/69/568630269.db2.gz OJURMHZNOKGFAT-WQRHYEAKSA-N 1 2 354.841 4.180 50 10 FICALO O=[N+]([O-])c1ccc([C@@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000015017105 570829652 /nfs/dbraw/zinc/82/96/52/570829652.db2.gz QFNKHPRSUQFBGA-OAQYLSRUSA-N 1 2 372.384 4.445 50 10 FICALO Cc1ccc([C@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCOCC2)cc1 ZINC000019898710 570905801 /nfs/dbraw/zinc/90/58/01/570905801.db2.gz IIWPZDIKIMSMPK-HXUWFJFHSA-N 1 2 368.864 4.324 50 10 FICALO CCc1cc(=O)oc2c1ccc(O)c2C[NH2+]Cc1c(F)cccc1Cl ZINC000006670115 207152758 /nfs/dbraw/zinc/15/27/58/207152758.db2.gz XFNZEPWXPITFJZ-UHFFFAOYSA-N 1 2 361.800 4.143 50 10 FICALO O=C1/C(=C\c2cccnc2)c2ccc(Cl)cc2N1C[NH+]1CCCCC1 ZINC000009422581 207271486 /nfs/dbraw/zinc/27/14/86/207271486.db2.gz OEKIGAXRHUYLAA-WQRHYEAKSA-N 1 2 353.853 4.066 50 10 FICALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1cc(Cl)cc(Cl)c1O ZINC000019874962 570905459 /nfs/dbraw/zinc/90/54/59/570905459.db2.gz LJMWUTCOZPWNMC-MRXNPFEDSA-N 1 2 363.244 4.424 50 10 FICALO C[NH+]1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 ZINC000101182651 570817214 /nfs/dbraw/zinc/81/72/14/570817214.db2.gz XSNZZJBVVDDQCK-UHFFFAOYSA-N 1 2 355.290 4.176 50 10 FICALO O=[N+]([O-])c1ccc([C@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000015017104 570829606 /nfs/dbraw/zinc/82/96/06/570829606.db2.gz QFNKHPRSUQFBGA-NRFANRHFSA-N 1 2 372.384 4.445 50 10 FICALO O=[N+]([O-])c1cccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000018847057 570878899 /nfs/dbraw/zinc/87/88/99/570878899.db2.gz XJJKLJHRSWOKPT-LJQANCHMSA-N 1 2 372.384 4.445 50 10 FICALO Oc1c([C@H](c2ccccc2Cl)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019681911 570898404 /nfs/dbraw/zinc/89/84/04/570898404.db2.gz TWFDNMVGHYWJHC-IBGZPJMESA-N 1 2 354.837 4.015 50 10 FICALO Cc1ccc(-c2nn(C[N@@H+](C)Cc3ccc(N(C)C)cc3)c(=S)[nH]2)cc1 ZINC000022366898 570943450 /nfs/dbraw/zinc/94/34/50/570943450.db2.gz ISEKZSKMYLZFMN-UHFFFAOYSA-N 1 2 367.522 4.072 50 10 FICALO Cc1ccc(-c2nn(C[N@H+](C)Cc3ccc(N(C)C)cc3)c(=S)[nH]2)cc1 ZINC000022366898 570943452 /nfs/dbraw/zinc/94/34/52/570943452.db2.gz ISEKZSKMYLZFMN-UHFFFAOYSA-N 1 2 367.522 4.072 50 10 FICALO O=[N+]([O-])c1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000004138545 207002333 /nfs/dbraw/zinc/00/23/33/207002333.db2.gz MFOMKLVEVRNVMF-LJQANCHMSA-N 1 2 372.384 4.445 50 10 FICALO CC[NH+](CC)Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000000646729 570443829 /nfs/dbraw/zinc/44/38/29/570443829.db2.gz RMQDPKNOQYZHAD-UHFFFAOYSA-N 1 2 351.446 4.240 50 10 FICALO CCc1c[nH]nc1C1CC[NH+](Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000067722935 571148988 /nfs/dbraw/zinc/14/89/88/571148988.db2.gz AZWWBAPKIDRUIH-UHFFFAOYSA-N 1 2 354.281 4.364 50 10 FICALO O=C1/C(=C\c2ccc(Cl)cc2)SC(=S)N1CNc1cccc[nH+]1 ZINC000016545975 220186030 /nfs/dbraw/zinc/18/60/30/220186030.db2.gz ATSCTDVGFLWBGK-UKTHLTGXSA-N 1 2 361.879 4.006 50 10 FICALO O=[N+]([O-])c1ccccc1[C@H](Nc1cccc[nH+]1)c1ccc2cccnc2c1O ZINC000004164558 207004027 /nfs/dbraw/zinc/00/40/27/207004027.db2.gz MGFHRDKEEYAVJX-FQEVSTJZSA-N 1 2 372.384 4.445 50 10 FICALO O=C(Cc1cn2ccsc2n1)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000006508462 207143199 /nfs/dbraw/zinc/14/31/99/207143199.db2.gz DYPWFWBWKKPQEH-UHFFFAOYSA-N 1 2 358.426 4.278 50 10 FICALO CC[C@@H](C)[NH2+]Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000006755327 207161945 /nfs/dbraw/zinc/16/19/45/207161945.db2.gz ILVLVTWUXSUQPA-CQSZACIVSA-N 1 2 351.446 4.286 50 10 FICALO COc1ccc(N2CC[NH+](Cc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000055053901 136125806 /nfs/dbraw/zinc/12/58/06/136125806.db2.gz UNZMZNMYEODLJT-UHFFFAOYSA-N 1 2 365.502 4.141 50 10 FICALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3ccc(OC)cc3)c(=O)oc21 ZINC000001317655 571048677 /nfs/dbraw/zinc/04/86/77/571048677.db2.gz YIXBFBUYOKAHIQ-UHFFFAOYSA-N 1 2 353.418 4.016 50 10 FICALO O=c1oc2c(ccc(O)c2C[NH2+][C@H]2CCCc3ccccc32)c2c1CCC2 ZINC000008991741 207253663 /nfs/dbraw/zinc/25/36/63/207253663.db2.gz VTDVYBIZRIJMFC-FQEVSTJZSA-N 1 2 361.441 4.155 50 10 FICALO Cc1cccc(NCc2cc(Br)cc(Br)c2O)[nH+]1 ZINC000018137905 570812936 /nfs/dbraw/zinc/81/29/36/570812936.db2.gz KWAUINMDFHNEGU-UHFFFAOYSA-N 1 2 372.060 4.233 50 10 FICALO Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c(O)c1C[NH+]1CCCC1 ZINC000020267658 570913720 /nfs/dbraw/zinc/91/37/20/570913720.db2.gz RHWOIDZJKDPOGS-UHFFFAOYSA-N 1 2 363.457 4.302 50 10 FICALO O=c1oc2c(ccc(O)c2C[NH2+][C@@H]2CCCc3ccccc32)c2c1CCC2 ZINC000008991742 207253807 /nfs/dbraw/zinc/25/38/07/207253807.db2.gz VTDVYBIZRIJMFC-HXUWFJFHSA-N 1 2 361.441 4.155 50 10 FICALO CC1=NN(c2cccc(Cl)c2)C(=O)C1=C[NH2+]Nc1ccc(C)cc1C ZINC000220982677 568377130 /nfs/dbraw/zinc/37/71/30/568377130.db2.gz DPYBWXLSMQZBKA-BOPFTXTBSA-N 1 2 354.841 4.180 50 10 FICALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)ccc2cccnc21 ZINC000013062699 570772932 /nfs/dbraw/zinc/77/29/32/570772932.db2.gz FLMWXEBHNKXLCZ-HXUWFJFHSA-N 1 2 371.396 4.266 50 10 FICALO Oc1ccc[nH+]c1N[C@H](c1ccc(F)cc1)c1ccc2cccnc2c1O ZINC000049691375 570965297 /nfs/dbraw/zinc/96/52/97/570965297.db2.gz KEVPETOESFEUOT-GOSISDBHSA-N 1 2 361.376 4.382 50 10 FICALO Oc1ccc[nH+]c1N[C@H](c1ccccc1F)c1ccc2cccnc2c1O ZINC000049672792 570965460 /nfs/dbraw/zinc/96/54/60/570965460.db2.gz VKJFUARZCMVVPG-LJQANCHMSA-N 1 2 361.376 4.382 50 10 FICALO COc1cccc(-c2cc3ccc(O)c(C[NH+]4CCCCC4)c3oc2=O)c1 ZINC000013734284 571112228 /nfs/dbraw/zinc/11/22/28/571112228.db2.gz JWBZTBQCSNXJNY-UHFFFAOYSA-N 1 2 365.429 4.160 50 10 biogenic FICALO C[N@H+](Cc1ccon1)Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000015072708 211119327 /nfs/dbraw/zinc/11/93/27/211119327.db2.gz KGSHTLMUJKULOA-UHFFFAOYSA-N 1 2 351.431 4.289 50 10 FICALO C[N@@H+](Cc1ccon1)Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000015072708 211119335 /nfs/dbraw/zinc/11/93/35/211119335.db2.gz KGSHTLMUJKULOA-UHFFFAOYSA-N 1 2 351.431 4.289 50 10 FICALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)ccc2cccnc21 ZINC000013062698 211022058 /nfs/dbraw/zinc/02/20/58/211022058.db2.gz FLMWXEBHNKXLCZ-FQEVSTJZSA-N 1 2 371.396 4.266 50 10 FICALO COc1ccc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000055543597 136127033 /nfs/dbraw/zinc/12/70/33/136127033.db2.gz WXYFQHUBGLGQQZ-UHFFFAOYSA-N 1 2 351.277 4.324 50 10 FICALO CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc([NH+](C)C)cc1 ZINC000136807585 570815970 /nfs/dbraw/zinc/81/59/70/570815970.db2.gz SOJQAXPASXWIJU-LDADJPATSA-N 1 2 354.841 4.125 50 10 FICALO CC1=NN(c2ccc(Cl)cc2)C(=O)C1=C[NH2+]Nc1ccc(C)cc1C ZINC000101350620 570819317 /nfs/dbraw/zinc/81/93/17/570819317.db2.gz GKKJZCDKBZNORH-BOPFTXTBSA-N 1 2 354.841 4.180 50 10 FICALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)cc1 ZINC000004353878 210228791 /nfs/dbraw/zinc/22/87/91/210228791.db2.gz WHWWWONWVGLGNO-UHFFFAOYSA-N 1 2 365.429 4.078 50 10 FICALO CCCc1cc([C@@H]2CCC[N@@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720193 211323455 /nfs/dbraw/zinc/32/34/55/211323455.db2.gz ZFJMXKHSKHVKFY-INIZCTEOSA-N 1 2 365.271 4.432 50 10 FICALO CCCc1cc([C@@H]2CCC[N@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720193 211323460 /nfs/dbraw/zinc/32/34/60/211323460.db2.gz ZFJMXKHSKHVKFY-INIZCTEOSA-N 1 2 365.271 4.432 50 10 FICALO COc1cccc(-n2c(C)cc(C(=O)Nc3ccc4[nH+]c(C)cn4c3)c2C)c1 ZINC000069443557 221325227 /nfs/dbraw/zinc/32/52/27/221325227.db2.gz AWDJPYJISZMETP-UHFFFAOYSA-N 1 2 374.444 4.311 50 10 FICALO Oc1ccccc1CN1CC[N@H+](Cc2ccccc2O)C1c1cccs1 ZINC000019322209 220249061 /nfs/dbraw/zinc/24/90/61/220249061.db2.gz UHUSESCQLLQOJZ-UHFFFAOYSA-N 1 2 366.486 4.176 50 10 FICALO Oc1ccccc1CN1CC[N@@H+](Cc2ccccc2O)C1c1cccs1 ZINC000019322209 220249066 /nfs/dbraw/zinc/24/90/66/220249066.db2.gz UHUSESCQLLQOJZ-UHFFFAOYSA-N 1 2 366.486 4.176 50 10 FICALO CCN(CC)c1ccc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000019364162 211218486 /nfs/dbraw/zinc/21/84/86/211218486.db2.gz DQGBKYDGZHUTAP-DHZHZOJOSA-N 1 2 363.549 4.364 50 10 FICALO Oc1ccc[nH+]c1N[C@@H](c1ccccc1F)c1ccc2cccnc2c1O ZINC000049672790 570965571 /nfs/dbraw/zinc/96/55/71/570965571.db2.gz VKJFUARZCMVVPG-IBGZPJMESA-N 1 2 361.376 4.382 50 10 FICALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH+]2CCCCC2)cc1 ZINC000001868143 210226409 /nfs/dbraw/zinc/22/64/09/210226409.db2.gz RMRBTWYNWRFBIE-UHFFFAOYSA-N 1 2 365.429 4.160 50 10 biogenic FICALO CCc1cc2c3ccccc3c(=O)oc2c(C[NH+]2CCC(C)CC2)c1O ZINC000000943876 219344189 /nfs/dbraw/zinc/34/41/89/219344189.db2.gz IOZONORBAHOFKL-UHFFFAOYSA-N 1 2 351.446 4.446 50 10 FICALO Oc1c(Cl)cc(Cl)cc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022586641 211356705 /nfs/dbraw/zinc/35/67/05/211356705.db2.gz DBGOOXXHYOZWGV-UHFFFAOYSA-N 1 2 351.277 4.017 50 10 FICALO CCCc1cc([C@H]2CCC[N@@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720195 211323014 /nfs/dbraw/zinc/32/30/14/211323014.db2.gz ZFJMXKHSKHVKFY-MRXNPFEDSA-N 1 2 365.271 4.432 50 10 FICALO CCCc1cc([C@H]2CCC[N@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720195 211323019 /nfs/dbraw/zinc/32/30/19/211323019.db2.gz ZFJMXKHSKHVKFY-MRXNPFEDSA-N 1 2 365.271 4.432 50 10 FICALO Cc1cn2cc(NC(=O)c3cc(C)n(-c4ccccc4F)c3C)ccc2[nH+]1 ZINC000069442064 221324763 /nfs/dbraw/zinc/32/47/63/221324763.db2.gz WKVHBKFMUMRUTI-UHFFFAOYSA-N 1 2 362.408 4.442 50 10 FICALO COc1ccc(OC)c(-c2ccc(O)c(C[N@H+](C)Cc3cscn3)c2)c1 ZINC000011881149 1125412830 /nfs/dbraw/zinc/41/28/30/1125412830.db2.gz CAJBVMBWBCWYNS-UHFFFAOYSA-N 1 2 370.474 4.165 50 10 FICALO COc1ccc(OC)c(-c2ccc(O)c(C[N@@H+](C)Cc3cscn3)c2)c1 ZINC000011881149 1125412834 /nfs/dbraw/zinc/41/28/34/1125412834.db2.gz CAJBVMBWBCWYNS-UHFFFAOYSA-N 1 2 370.474 4.165 50 10 FICALO C[NH+]1CCN(C(=S)c2ccc(-c3c(Cl)cccc3Cl)o2)CC1 ZINC000009341744 571105954 /nfs/dbraw/zinc/10/59/54/571105954.db2.gz KXIQLZNXDAOWTD-UHFFFAOYSA-N 1 2 355.290 4.176 50 10 FICALO Cc1c2ccc(O)c(C[NH+]3CCCCC3)c2oc(=O)c1Cc1ccccc1 ZINC000005235543 570638113 /nfs/dbraw/zinc/63/81/13/570638113.db2.gz VAPSGZKOSAPCOY-UHFFFAOYSA-N 1 2 363.457 4.384 50 10 FICALO Cc1[nH+]c2ccccc2n1/C=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000095470969 571330655 /nfs/dbraw/zinc/33/06/55/571330655.db2.gz IYCZOVXXBIZTKP-LFIBNONCSA-N 1 2 350.809 4.262 50 10 FICALO O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CNc1cccc[nH+]1 ZINC000003148011 571345080 /nfs/dbraw/zinc/34/50/80/571345080.db2.gz ATSCTDVGFLWBGK-LCYFTJDESA-N 1 2 361.879 4.006 50 10 FICALO COc1ccc(C[NH2+][C@@H](c2nccn2C)c2ccc(Cl)cc2)cc1C ZINC000040088609 211721763 /nfs/dbraw/zinc/72/17/63/211721763.db2.gz WXURYWZITWETHD-LJQANCHMSA-N 1 2 355.869 4.270 50 10 FICALO CC[NH+](CC)Cc1c(O)ccc2c(-c3ccc(OC)cc3)cc(=O)oc21 ZINC000001852336 210373987 /nfs/dbraw/zinc/37/39/87/210373987.db2.gz NBLRDSJLXRXMCC-UHFFFAOYSA-N 1 2 353.418 4.016 50 10 biogenic FICALO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccc[nH+]c2N(C)C)c1 ZINC000084191419 571077818 /nfs/dbraw/zinc/07/78/18/571077818.db2.gz AJRFKJCDIGHJFQ-UHFFFAOYSA-N 1 2 368.868 4.461 50 10 FICALO CC1=CN(c2ccc([N+](=O)[O-])cc2)S2=C1C(C)=[NH+]N2c1ccccc1 ZINC000017118454 220206872 /nfs/dbraw/zinc/20/68/72/220206872.db2.gz LQDYBMGGWDGMKM-UHFFFAOYSA-N 1 2 352.419 4.486 50 10 FICALO Cc1ccc([C@@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCOCC2)cc1 ZINC000019898711 220303987 /nfs/dbraw/zinc/30/39/87/220303987.db2.gz IIWPZDIKIMSMPK-FQEVSTJZSA-N 1 2 368.864 4.324 50 10 FICALO O=c1oc2c(ccc(O)c2C[NH2+]Cc2c(F)cccc2Cl)c2c1CCC2 ZINC000006754806 570653509 /nfs/dbraw/zinc/65/35/09/570653509.db2.gz NYGHBGDJEHNYSJ-UHFFFAOYSA-N 1 2 373.811 4.070 50 10 FICALO CCN(CC)c1ccc(/C=C2\SC(=O)N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000033908398 263397293 /nfs/dbraw/zinc/39/72/93/263397293.db2.gz YWYCNPMJQJJEEN-JXAWBTAJSA-N 1 2 373.522 4.013 50 10 FICALO CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000024050560 570548927 /nfs/dbraw/zinc/54/89/27/570548927.db2.gz PIIMZMKERPMPTR-UHFFFAOYSA-N 1 2 374.488 4.135 50 10 FICALO C[NH+](C)c1ccc(NC2=NC(=O)C(=Cc3ccc(Cl)cc3)S2)cc1 ZINC000003032685 570656531 /nfs/dbraw/zinc/65/65/31/570656531.db2.gz IMBPPRBRYQSTBE-WJDWOHSUSA-N 1 2 357.866 4.488 50 10 FICALO CCN(CC)c1ccc(/C=C2/SC(=O)N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000019287124 220245362 /nfs/dbraw/zinc/24/53/62/220245362.db2.gz YWYCNPMJQJJEEN-NBVRZTHBSA-N 1 2 373.522 4.013 50 10 FICALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1cc(Cl)cc(Cl)c1O ZINC000019874964 220304212 /nfs/dbraw/zinc/30/42/12/220304212.db2.gz LJMWUTCOZPWNMC-INIZCTEOSA-N 1 2 363.244 4.424 50 10 FICALO Oc1ccc[nH+]c1N[C@@H](c1ccc(F)cc1)c1ccc2cccnc2c1O ZINC000049691377 221027018 /nfs/dbraw/zinc/02/70/18/221027018.db2.gz KEVPETOESFEUOT-SFHVURJKSA-N 1 2 361.376 4.382 50 10 FICALO Oc1ccccc1CN1CCc2[nH+]c[nH]c2[C@H]1c1c(F)cccc1Cl ZINC000067473193 221255265 /nfs/dbraw/zinc/25/52/65/221255265.db2.gz DSQAQHOOEZYUHF-LJQANCHMSA-N 1 2 357.816 4.056 50 10 FICALO Oc1c([C@@H](c2ccc(Cl)cc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019681927 220286545 /nfs/dbraw/zinc/28/65/45/220286545.db2.gz KNDLUQLXEIOXLJ-LJQANCHMSA-N 1 2 354.837 4.015 50 10 FICALO Oc1c(Cl)cc(Cl)cc1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000053184409 132206437 /nfs/dbraw/zinc/20/64/37/132206437.db2.gz XYXUSYYRLLVCNI-UHFFFAOYSA-N 1 2 355.240 4.160 50 10 FICALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCCCC4)c3oc2=O)cc1 ZINC000001050673 219359359 /nfs/dbraw/zinc/35/93/59/219359359.db2.gz FFIYKDWTYJWWJV-UHFFFAOYSA-N 1 2 365.429 4.160 50 10 biogenic FICALO Cn1cc(/C=C2/c3ccc(Cl)cc3N(C[NH+](C)C)C2=O)c2ccccc21 ZINC000008990790 219873129 /nfs/dbraw/zinc/87/31/29/219873129.db2.gz BTEXKWKWRDRJRM-ZDLGFXPLSA-N 1 2 365.864 4.238 50 10 FICALO CC1(C)Cc2ccccc2C(C(=NNc2cccc(Cl)c2)C(N)=O)=[NH+]1 ZINC000100508300 222247159 /nfs/dbraw/zinc/24/71/59/222247159.db2.gz WSTUZFYULZTRSV-IFNFSJRCSA-N 1 2 354.841 4.202 50 10 FICALO CC(C)C[NH+](Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)CC(C)C ZINC000006164214 571138858 /nfs/dbraw/zinc/13/88/58/571138858.db2.gz VDVBHSMVSGFFSQ-UHFFFAOYSA-N 1 2 357.494 4.491 50 10 FICALO Oc1c(Br)cccc1C[NH2+]Cc1ncc(-c2ccccc2)o1 ZINC000170621720 571268788 /nfs/dbraw/zinc/26/87/88/571268788.db2.gz VIGNAVSBMDMBJL-UHFFFAOYSA-N 1 2 359.223 4.100 50 10 FICALO COc1cccc(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)c1O ZINC000019323974 220249602 /nfs/dbraw/zinc/24/96/02/220249602.db2.gz BRMUEVJUZYWWMG-UHFFFAOYSA-N 1 2 374.484 4.417 50 10 FICALO COc1cccc(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)c1O ZINC000019323974 220249605 /nfs/dbraw/zinc/24/96/05/220249605.db2.gz BRMUEVJUZYWWMG-UHFFFAOYSA-N 1 2 374.484 4.417 50 10 FICALO C[NH+](C)c1ccc(NC2=NC(=O)C(=Cc3ccc(Cl)cc3)S2)cc1 ZINC000213077659 571272485 /nfs/dbraw/zinc/27/24/85/571272485.db2.gz IMBPPRBRYQSTBE-LFIBNONCSA-N 1 2 357.866 4.488 50 10 FICALO O=[N+]([O-])c1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000004138544 571356054 /nfs/dbraw/zinc/35/60/54/571356054.db2.gz MFOMKLVEVRNVMF-IBGZPJMESA-N 1 2 372.384 4.445 50 10 FICALO