smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC ZINC000002282392 132251371 /nfs/dbraw/zinc/25/13/71/132251371.db2.gz YAIOSTLVRVQZIY-XYOKQWHBSA-N 0 2 400.362 2.518 50 10 HFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)C1=O ZINC000005477883 132306217 /nfs/dbraw/zinc/30/62/17/132306217.db2.gz BVKOTIOMUHZFPA-OBGWFSINSA-N 0 2 421.453 2.588 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000008660981 132332009 /nfs/dbraw/zinc/33/20/09/132332009.db2.gz WAVCZCZIHBICOQ-KMTKGMGQSA-N 0 2 418.478 2.708 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000009191580 132337062 /nfs/dbraw/zinc/33/70/62/132337062.db2.gz USWMDMFBKOEGGC-ADVGAGMGSA-N 0 2 422.441 2.539 50 10 HFCALN COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000013546446 558537937 /nfs/dbraw/zinc/53/79/37/558537937.db2.gz SGBKBSWEXSPVOO-WQLSENKSSA-N 0 2 400.362 2.518 50 10 HFCALN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2O)NC(=S)N1 ZINC000035352871 558790270 /nfs/dbraw/zinc/79/02/70/558790270.db2.gz GTWOYUOZWVRTRY-HNNXBMFYSA-N 0 2 402.407 2.871 50 10 HFCALN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2O)NC(=S)N1 ZINC000035352872 558790337 /nfs/dbraw/zinc/79/03/37/558790337.db2.gz GTWOYUOZWVRTRY-OAHLLOKOSA-N 0 2 402.407 2.871 50 10 HFCALN Cc1nn(C)cc1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000017092269 558820677 /nfs/dbraw/zinc/82/06/77/558820677.db2.gz IQYRLPVYKGDYFT-UHFFFAOYSA-N 0 2 420.516 2.639 50 10 HFCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000015745958 560856174 /nfs/dbraw/zinc/85/61/74/560856174.db2.gz PUGBBKUWCTZSLH-XDHOZWIPSA-N 0 2 422.437 2.912 50 10 HFCALN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)o1 ZINC000015799736 569009950 /nfs/dbraw/zinc/00/99/50/569009950.db2.gz PQUWTLKTCRGHCP-UKTHLTGXSA-N 0 2 404.220 2.775 50 10 HFCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OCC)c3)C2=O)cc1 ZINC000001225728 132242968 /nfs/dbraw/zinc/24/29/68/132242968.db2.gz ZTBTXLPQCKZTNP-WJDWOHSUSA-N 0 2 424.409 2.634 50 10 HFCALN Nc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000006257456 132310001 /nfs/dbraw/zinc/31/00/01/132310001.db2.gz VRTOGCSUESNVFK-NTEUORMPSA-N 0 2 401.220 2.610 50 10 HFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(Br)cc1O ZINC000013915199 132459706 /nfs/dbraw/zinc/45/97/06/132459706.db2.gz GZBDRMZLZSGDTO-KPKJPENVSA-N 0 2 417.215 2.830 50 10 HFCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(F)cc1 ZINC000015724078 558750131 /nfs/dbraw/zinc/75/01/31/558750131.db2.gz ZRKRVAQCQVOWOS-ZROIWOOFSA-N 0 2 408.170 2.892 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000100149904 559164552 /nfs/dbraw/zinc/16/45/52/559164552.db2.gz RJLFMNCWMGVXQF-YPOUMIDOSA-N 0 2 402.410 2.543 50 10 HFCALN COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000036047419 569082717 /nfs/dbraw/zinc/08/27/17/569082717.db2.gz WRRZZAZIGIYVLF-XGICHPGQSA-N 0 2 403.778 2.732 50 10 HFCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000001185090 132241022 /nfs/dbraw/zinc/24/10/22/132241022.db2.gz NGGNTIJZPBOABX-MDWZMJQESA-N 0 2 405.179 2.960 50 10 HFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1O ZINC000001192385 132241251 /nfs/dbraw/zinc/24/12/51/132241251.db2.gz IXSUIDZQUANVOC-KPKJPENVSA-N 0 2 417.215 2.830 50 10 HFCALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000002216179 132249660 /nfs/dbraw/zinc/24/96/60/132249660.db2.gz YHSGQKJFCYYNBP-RQZCQDPDSA-N 0 2 421.384 2.824 50 10 HFCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)C1=O ZINC000005024036 132298474 /nfs/dbraw/zinc/29/84/74/132298474.db2.gz AONZAHHQJVZRNA-PTNGSMBKSA-N 0 2 408.414 2.890 50 10 HFCALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000008739409 132332840 /nfs/dbraw/zinc/33/28/40/132332840.db2.gz MXKVLMQFCUJSOK-XNTDXEJSSA-N 0 2 410.382 2.754 50 10 HFCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNNC(=S)Nc1ccccc1 ZINC000009089737 132335710 /nfs/dbraw/zinc/33/57/10/132335710.db2.gz APYXCKAPBHVSQM-ZRDIBKRKSA-N 0 2 415.862 2.502 50 10 HFCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1O ZINC000013895253 558600248 /nfs/dbraw/zinc/60/02/48/558600248.db2.gz JQGUSWVVXRMHND-UKTHLTGXSA-N 0 2 417.215 2.830 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000100149908 559130757 /nfs/dbraw/zinc/13/07/57/559130757.db2.gz RJLFMNCWMGVXQF-KMTKGMGQSA-N 0 2 402.410 2.543 50 10 HFCALN O=C(c1cc(S(=O)(=O)Nc2ccc(O)cc2OC(F)(F)F)c[nH]1)N1CCCC1 ZINC000170617699 569247825 /nfs/dbraw/zinc/24/78/25/569247825.db2.gz AOUONPYZMZSZBD-UHFFFAOYSA-N 0 2 419.381 2.656 50 10 HFCALN COc1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1 ZINC000002892750 132259270 /nfs/dbraw/zinc/25/92/70/132259270.db2.gz KNQBDCGYSLDDFX-YBEGLDIGSA-N 0 2 401.806 2.936 50 10 HFCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000001214009 535689783 /nfs/dbraw/zinc/68/97/83/535689783.db2.gz DJZLDKLLKKXKPX-LDADJPATSA-N 0 2 408.410 2.603 50 10 HFCALN CNS(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)cc1 ZINC000016694229 558800448 /nfs/dbraw/zinc/80/04/48/558800448.db2.gz RROSEYAWPRKHTQ-BOPFTXTBSA-N 0 2 404.879 2.967 50 10 HFCALN CCn1cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cn1 ZINC000017092266 558820664 /nfs/dbraw/zinc/82/06/64/558820664.db2.gz KHJJTHCOTDECSN-UHFFFAOYSA-N 0 2 420.516 2.813 50 10 HFCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)N1CCCCC1 ZINC000097944366 559124622 /nfs/dbraw/zinc/12/46/22/559124622.db2.gz MTALYJHCNPZDMJ-CYVLTUHYSA-N 0 2 418.453 2.892 50 10 HFCALN COc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000000859971 568713406 /nfs/dbraw/zinc/71/34/06/568713406.db2.gz HQHKDMJTGXBADS-AWNIVKPZSA-N 0 2 403.778 2.727 50 10 HFCALN Cc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O ZINC000015836311 569013210 /nfs/dbraw/zinc/01/32/10/569013210.db2.gz QZRZVROOVJLPFM-ZSOIEALJSA-N 0 2 418.203 2.833 50 10 HFCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000004703681 132284081 /nfs/dbraw/zinc/28/40/81/132284081.db2.gz ZNJDPHZUBMMLDE-XFFZJAGNSA-N 0 2 406.148 2.617 50 10 HFCALN COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000008742774 132333032 /nfs/dbraw/zinc/33/30/32/132333032.db2.gz GLNWIFZCBLVKNI-JLHYYAGUSA-N 0 2 407.357 2.964 50 10 HFCALN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000072311827 558795758 /nfs/dbraw/zinc/79/57/58/558795758.db2.gz YRNVCKWZCDARFR-UHFFFAOYSA-N 0 2 410.449 2.826 50 10 HFCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000017138548 558823784 /nfs/dbraw/zinc/82/37/84/558823784.db2.gz LKYWOZTVBAYSQX-QBFSEMIESA-N 0 2 412.398 2.592 50 10 HFCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000000713029 568465476 /nfs/dbraw/zinc/46/54/76/568465476.db2.gz DLJOZXDQVVNKRO-FLIBITNWSA-N 0 2 401.762 2.923 50 10 HFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000001206674 132242377 /nfs/dbraw/zinc/24/23/77/132242377.db2.gz GQCZPONYLGUDHZ-QGOAFFKASA-N 0 2 411.845 2.843 50 10 HFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000004703332 132283865 /nfs/dbraw/zinc/28/38/65/132283865.db2.gz OGOYKBIANQQJTM-XFFZJAGNSA-N 0 2 406.148 2.617 50 10 HFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cn2cncn2)cc1 ZINC000009344281 132338957 /nfs/dbraw/zinc/33/89/57/132338957.db2.gz QCOVGHWUXSLCFL-MFOYZWKCSA-N 0 2 422.832 2.559 50 10 HFCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000013800836 132459442 /nfs/dbraw/zinc/45/94/42/132459442.db2.gz ZIVBNCJCNHPYGQ-XNTDXEJSSA-N 0 2 400.362 2.518 50 10 HFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1O ZINC000012285277 536598161 /nfs/dbraw/zinc/59/81/61/536598161.db2.gz FETIYUPFNCDKFC-MDWZMJQESA-N 0 2 417.215 2.830 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000100221646 559132225 /nfs/dbraw/zinc/13/22/25/559132225.db2.gz OPGWHUKWAMGKGS-LSCADSNKSA-N 0 2 416.437 2.852 50 10 HFCALN CN(C)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000102880059 560833662 /nfs/dbraw/zinc/83/36/62/560833662.db2.gz GOHAMUZALINQJA-LFIBNONCSA-N 0 2 412.833 2.621 50 10 HFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000001206153 132242396 /nfs/dbraw/zinc/24/23/96/132242396.db2.gz OKROLDLJZMWPIE-NTUHNPAUSA-N 0 2 415.199 2.844 50 10 HFCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)N1CCCCC1 ZINC000006112377 132309256 /nfs/dbraw/zinc/30/92/56/132309256.db2.gz MTALYJHCNPZDMJ-XDJHFCHBSA-N 0 2 418.453 2.892 50 10 HFCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1I ZINC000009892558 132343960 /nfs/dbraw/zinc/34/39/60/132343960.db2.gz AMRXBWWQWDKVLE-RAXLEYEMSA-N 0 2 418.190 2.958 50 10 HFCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCc1noc(-c2ccccc2)n1 ZINC000020592299 527048904 /nfs/dbraw/zinc/04/89/04/527048904.db2.gz WDRMUJOIMZVCLC-XNTDXEJSSA-N 0 2 423.816 2.647 50 10 HFCALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000016212251 558778594 /nfs/dbraw/zinc/77/85/94/558778594.db2.gz NABMXGBJXKHHPX-AQTBWJFISA-N 0 2 423.425 2.841 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000102571995 560816738 /nfs/dbraw/zinc/81/67/38/560816738.db2.gz USWMDMFBKOEGGC-AYYGCFCKSA-N 0 2 422.441 2.950 50 10 HFCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000220961569 568509195 /nfs/dbraw/zinc/50/91/95/568509195.db2.gz JGWXXGJQKWZOBM-GHRIWEEISA-N 0 2 406.398 2.861 50 10 HFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(NC(C)=O)cc2)C1=O ZINC000006784211 132316290 /nfs/dbraw/zinc/31/62/90/132316290.db2.gz KCPNXQPJEDFXCO-FOWTUZBSSA-N 0 2 408.414 2.623 50 10 HFCALN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000009329414 132338672 /nfs/dbraw/zinc/33/86/72/132338672.db2.gz WHCZYUDKGUGBRG-RIYZIHGNSA-N 0 2 400.362 2.518 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000012659797 132365864 /nfs/dbraw/zinc/36/58/64/132365864.db2.gz HGRYZDAVDKAXEH-GDLUXTLDSA-N 0 2 405.458 2.589 50 10 biogenic HFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(OC)c1OC ZINC000001154559 536597561 /nfs/dbraw/zinc/59/75/61/536597561.db2.gz HBSUJUOUFFDRKA-LFIBNONCSA-N 0 2 410.426 2.996 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000016945564 558809701 /nfs/dbraw/zinc/80/97/01/558809701.db2.gz XNEPUFVOXNUGAD-FEEIMYBTSA-N 0 2 422.441 2.950 50 10 HFCALN COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(OC)c1O ZINC000059475172 558936826 /nfs/dbraw/zinc/93/68/26/558936826.db2.gz ICYLMWQHYVXUQC-NTUHNPAUSA-N 0 2 419.231 2.633 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000100560028 559226343 /nfs/dbraw/zinc/22/63/43/559226343.db2.gz DMBNRBIUHRYQFY-LSCADSNKSA-N 0 2 416.437 2.852 50 10 HFCALN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000004819261 132289363 /nfs/dbraw/zinc/28/93/63/132289363.db2.gz ROSWRMYRDPFTOL-CPNJWEJPSA-N 0 2 421.453 2.507 50 10 HFCALN COc1ccc(-c2nnc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)s2)cc1 ZINC000002747669 132257558 /nfs/dbraw/zinc/25/75/58/132257558.db2.gz JZOXFOCJOUSTHT-PTNGSMBKSA-N 0 2 421.438 2.793 50 10 HFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])s3)C2=O)c1 ZINC000008919171 132334207 /nfs/dbraw/zinc/33/42/07/132334207.db2.gz XYHFPHPBHDRPSH-FLIBITNWSA-N 0 2 403.372 2.544 50 10 HFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000012371408 536597941 /nfs/dbraw/zinc/59/79/41/536597941.db2.gz DLJOZXDQVVNKRO-DHZHZOJOSA-N 0 2 401.762 2.923 50 10 HFCALN Cc1cc(=O)c(C(=O)NCc2cc([N+](=O)[O-])ccc2O)nn1-c1ccccc1Cl ZINC000034892055 558786849 /nfs/dbraw/zinc/78/68/49/558786849.db2.gz IRPKCWDZHXPIQN-UHFFFAOYSA-N 0 2 414.805 2.738 50 10 HFCALN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000022034028 558985338 /nfs/dbraw/zinc/98/53/38/558985338.db2.gz FJFRIJDWRDECFX-KPKJPENVSA-N 0 2 403.803 2.785 50 10 HFCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000013477238 560811029 /nfs/dbraw/zinc/81/10/29/560811029.db2.gz YNAQXOYOKJXDQD-JYRVWZFOSA-N 0 2 404.176 2.524 50 10 HFCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000103660345 560843702 /nfs/dbraw/zinc/84/37/02/560843702.db2.gz BPNYVXALCHOLBM-RGEXLXHISA-N 0 2 418.453 2.866 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cn3)C2=O)cc1 ZINC000108677819 568419169 /nfs/dbraw/zinc/41/91/69/568419169.db2.gz FVAMPZDDQUTXLE-UKTHLTGXSA-N 0 2 401.220 2.731 50 10 HFCALN Cn1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096114203 568694028 /nfs/dbraw/zinc/69/40/28/568694028.db2.gz KYQONERFOFEQNT-NSHDSACASA-N 0 2 420.377 2.751 50 10 biogenic HFCALN COc1cc(CNC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1 ZINC000002892770 132259228 /nfs/dbraw/zinc/25/92/28/132259228.db2.gz MKTQURYAAZWQNU-PTNGSMBKSA-N 0 2 415.833 2.614 50 10 HFCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNN2CCCC[C@@H]2c2cccnc2)C1=O ZINC000008968953 132334183 /nfs/dbraw/zinc/33/41/83/132334183.db2.gz CIYJBNZKEXNPPH-DQSGYLJSSA-N 0 2 405.458 2.793 50 10 HFCALN COc1cc(N2CCCCC2)ccc1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000004739758 559043223 /nfs/dbraw/zinc/04/32/23/559043223.db2.gz QXRVPCVNVFHDBR-LDADJPATSA-N 0 2 406.442 2.747 50 10 HFCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)ccc1Br ZINC000009439090 132234101 /nfs/dbraw/zinc/23/41/01/132234101.db2.gz BBEAWKQFFWPMKX-XFFZJAGNSA-N 0 2 420.175 2.925 50 10 HFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNN1CCCCCC1 ZINC000005069577 132300219 /nfs/dbraw/zinc/30/02/19/132300219.db2.gz KKKBRQBPEBLWPA-SDNWHVSQSA-N 0 2 407.268 2.501 50 10 HFCALN CN(C)c1ccc([C@H]2CC(=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)NN2)cc1 ZINC000008997095 132334816 /nfs/dbraw/zinc/33/48/16/132334816.db2.gz GZOSRQDSQMMEIM-OTZFSBHDSA-N 0 2 409.421 2.808 50 10 HFCALN CCN(CC)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000109861295 558810074 /nfs/dbraw/zinc/81/00/74/558810074.db2.gz LHPGDGPTUNXWLV-NBVRZTHBSA-N 0 2 406.442 2.747 50 10 HFCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(Cl)cc(OC)c3O)C2=O)cc1 ZINC000004675192 558886937 /nfs/dbraw/zinc/88/69/37/558886937.db2.gz RIMMUIYBEJYZPM-DHDCSXOGSA-N 0 2 416.817 2.692 50 10 HFCALN COc1ccccc1-c1c(C)oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)c1=O ZINC000020461253 568609763 /nfs/dbraw/zinc/60/97/63/568609763.db2.gz KLTSZBAFPQFRLD-UHFFFAOYSA-N 0 2 424.497 2.593 50 10 HFCALN COc1ccccc1-c1c(C)oc2c(ccc([O-])c2CN2CC[NH+](CCO)CC2)c1=O ZINC000020461253 568609764 /nfs/dbraw/zinc/60/97/64/568609764.db2.gz KLTSZBAFPQFRLD-UHFFFAOYSA-N 0 2 424.497 2.593 50 10 HFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)c(O)c1 ZINC000001225773 568848968 /nfs/dbraw/zinc/84/89/68/568848968.db2.gz CCCMYHPRPLNOQD-KPKJPENVSA-N 0 2 403.188 2.527 50 10 HFCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005771209 132307914 /nfs/dbraw/zinc/30/79/14/132307914.db2.gz DAXYWNLPFOMPRH-SFQUDFHCSA-N 0 2 415.405 2.825 50 10 aggregator HFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000009183473 132336845 /nfs/dbraw/zinc/33/68/45/132336845.db2.gz YBJNGAQDMBWUPV-XGICHPGQSA-N 0 2 415.745 2.643 50 10 HFCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000015558854 558743953 /nfs/dbraw/zinc/74/39/53/558743953.db2.gz GBMWLCFYSBVWRB-UHFFFAOYSA-N 0 2 416.393 2.930 50 10 HFCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(Sc2nc[nH]n2)c1 ZINC000015919301 558761839 /nfs/dbraw/zinc/76/18/39/558761839.db2.gz ROGMLDFSXQITLL-UHFFFAOYSA-N 0 2 407.433 2.679 50 10 HFCALN COc1cc(CNC=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1 ZINC000005734484 560860980 /nfs/dbraw/zinc/86/09/80/560860980.db2.gz IMCCVOCJYRQQLR-UNOMPAQXSA-N 0 2 409.442 2.577 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cn3)C2=O)cc1 ZINC000013124233 569211245 /nfs/dbraw/zinc/21/12/45/569211245.db2.gz FVAMPZDDQUTXLE-LCYFTJDESA-N 0 2 401.220 2.731 50 10 HFCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(I)o1 ZINC000004703278 132283837 /nfs/dbraw/zinc/28/38/37/132283837.db2.gz VVNXJYXHTJMKLG-FLIBITNWSA-N 0 2 408.151 2.551 50 10 HFCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000004725074 132285984 /nfs/dbraw/zinc/28/59/84/132285984.db2.gz FOARFFYUNLVJIT-KPKJPENVSA-N 0 2 403.188 2.527 50 10 HFCALN COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(OC)c3)C2=O)cc1Cl ZINC000005024358 132298804 /nfs/dbraw/zinc/29/88/04/132298804.db2.gz NXZGQJZWBGAZFT-GHXNOFRVSA-N 0 2 402.790 2.729 50 10 HFCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000013799726 132459439 /nfs/dbraw/zinc/45/94/39/132459439.db2.gz YHSGQKJFCYYNBP-MFOYZWKCSA-N 0 2 421.384 2.620 50 10 HFCALN CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000001214881 535699234 /nfs/dbraw/zinc/69/92/34/535699234.db2.gz WMKKFXWLVTYCGN-SFQUDFHCSA-N 0 2 408.410 2.603 50 10 HFCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000014011167 558613473 /nfs/dbraw/zinc/61/34/73/558613473.db2.gz QVRKGWGFEUGDEP-QPEQYQDCSA-N 0 2 415.199 2.844 50 10 HFCALN O=c1c(-c2ccc(Cl)cc2)coc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1 ZINC000020392990 568604057 /nfs/dbraw/zinc/60/40/57/568604057.db2.gz FYQSUVUWJCYYDI-UHFFFAOYSA-N 0 2 414.889 2.929 50 10 HFCALN O=c1c(-c2ccc(Cl)cc2)coc2c1ccc([O-])c2CN1CC[NH+](CCO)CC1 ZINC000020392990 568604058 /nfs/dbraw/zinc/60/40/58/568604058.db2.gz FYQSUVUWJCYYDI-UHFFFAOYSA-N 0 2 414.889 2.929 50 10 HFCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000006000148 568834780 /nfs/dbraw/zinc/83/47/80/568834780.db2.gz BPNYVXALCHOLBM-XMHGGMMESA-N 0 2 418.453 2.866 50 10 HFCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cnc(-c3ccccc3)nc2)C1=O ZINC000003771806 568868307 /nfs/dbraw/zinc/86/83/07/568868307.db2.gz HQPITDNIWWJRJU-LFIBNONCSA-N 0 2 400.394 2.819 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000008974735 571197810 /nfs/dbraw/zinc/19/78/10/571197810.db2.gz HGRYZDAVDKAXEH-ZSFFSCSXSA-N 0 2 405.458 2.793 50 10 HFCALN Cc1cc(C(=O)Nc2nnc(NS(C)(=O)=O)s2)c(C)n1-c1ccccc1F ZINC000040157767 571204114 /nfs/dbraw/zinc/20/41/14/571204114.db2.gz BCNWWKXCPPBZCB-UHFFFAOYSA-N 0 2 409.468 2.709 50 10 HFCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OCC)c3)C2=O)cc1 ZINC000009058963 132228004 /nfs/dbraw/zinc/22/80/04/132228004.db2.gz ZTBTXLPQCKZTNP-LFIBNONCSA-N 0 2 424.409 2.838 50 10 HFCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl ZINC000000827545 132233965 /nfs/dbraw/zinc/23/39/65/132233965.db2.gz SFXUOXICZDDTPA-SDQBBNPISA-N 0 2 400.774 2.744 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1C ZINC000004675378 132282103 /nfs/dbraw/zinc/28/21/03/132282103.db2.gz GJSMORRPIZOXRQ-XSFVSMFZSA-N 0 2 405.454 2.806 50 10 HFCALN CN(C)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000006878618 132319732 /nfs/dbraw/zinc/31/97/32/132319732.db2.gz GOHAMUZALINQJA-WJDWOHSUSA-N 0 2 412.833 2.621 50 10 HFCALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1O ZINC000000852794 525764819 /nfs/dbraw/zinc/76/48/19/525764819.db2.gz JQGUSWVVXRMHND-LCYFTJDESA-N 0 2 417.215 2.830 50 10 HFCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1O ZINC000001175089 535658567 /nfs/dbraw/zinc/65/85/67/535658567.db2.gz GSOLEQAVWYROFO-NTUHNPAUSA-N 0 2 402.790 2.816 50 10 HFCALN COc1cc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)ccc1OC(C)=O ZINC000015659760 558747817 /nfs/dbraw/zinc/74/78/17/558747817.db2.gz KPBALWDVDNUOBT-QPEQYQDCSA-N 0 2 404.781 2.874 50 10 HFCALN CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2c(C[NH+]2CCOCC2)c1[O-] ZINC000020109733 558777921 /nfs/dbraw/zinc/77/79/21/558777921.db2.gz ADFCHBPBOZLRJG-UHFFFAOYSA-N 0 2 401.488 2.907 50 10 HFCALN Cc1ncc(CNC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)s1 ZINC000072311880 558797270 /nfs/dbraw/zinc/79/72/70/558797270.db2.gz BMJFIGCSZFSUTG-UHFFFAOYSA-N 0 2 409.514 2.949 50 10 HFCALN Cn1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cn1 ZINC000096114707 568694253 /nfs/dbraw/zinc/69/42/53/568694253.db2.gz VBIIPPAAVOBOMA-LBPRGKRZSA-N 0 2 420.377 2.751 50 10 biogenic HFCALN Cn1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cn1 ZINC000096114708 568694385 /nfs/dbraw/zinc/69/43/85/568694385.db2.gz VBIIPPAAVOBOMA-GFCCVEGCSA-N 0 2 420.377 2.751 50 10 biogenic HFCALN O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1 ZINC000096286818 568719297 /nfs/dbraw/zinc/71/92/97/568719297.db2.gz ZHZSSTNQHZUPQM-RAMQEUCVSA-N 0 2 404.176 2.968 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100149916 559164607 /nfs/dbraw/zinc/16/46/07/559164607.db2.gz FTKFJVSVRJFQAR-KTZOAPACSA-N 0 2 422.828 2.888 50 10 HFCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000002833548 560732388 /nfs/dbraw/zinc/73/23/88/560732388.db2.gz AXSUKNBLVQJULF-OQLLNIDSSA-N 0 2 423.400 2.821 50 10 HFCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cn(C(C)=O)c4ccccc34)C2=O)c1 ZINC000001515788 132246983 /nfs/dbraw/zinc/24/69/83/132246983.db2.gz KYQGBDRYIVPTKL-ZDLGFXPLSA-N 0 2 403.394 2.976 50 10 HFCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)c(F)c3)C2=O)c1 ZINC000009971954 132344506 /nfs/dbraw/zinc/34/45/06/132344506.db2.gz XHEFHKMTAPAFBL-LDADJPATSA-N 0 2 423.444 2.946 50 10 HFCALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1O ZINC000000852862 525764920 /nfs/dbraw/zinc/76/49/20/525764920.db2.gz VNBGOTRNESEMIN-JYRVWZFOSA-N 0 2 417.215 2.830 50 10 HFCALN O=C1C(=Cc2cccs2)SC(=S)N1c1cc(O)n(-c2ccc(O)cc2)c1O ZINC000010386579 557286936 /nfs/dbraw/zinc/28/69/36/557286936.db2.gz JSAYSZZZHCJCQH-IAOKNECISA-N 0 2 416.505 2.987 50 10 HFCALN COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000013381978 558531196 /nfs/dbraw/zinc/53/11/96/558531196.db2.gz HQHKDMJTGXBADS-MLPAPPSSSA-N 0 2 403.778 2.727 50 10 HFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1O ZINC000013896198 558600562 /nfs/dbraw/zinc/60/05/62/558600562.db2.gz KZSKQSJPPNNLDB-QPEQYQDCSA-N 0 2 417.215 2.830 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000013551362 558843429 /nfs/dbraw/zinc/84/34/29/558843429.db2.gz IMZWHNUEFCLYNE-GDNBJRDFSA-N 0 2 408.414 2.944 50 10 HFCALN Cn1nccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096114204 568694001 /nfs/dbraw/zinc/69/40/01/568694001.db2.gz KYQONERFOFEQNT-LLVKDONJSA-N 0 2 420.377 2.751 50 10 biogenic HFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000001508483 569007261 /nfs/dbraw/zinc/00/72/61/569007261.db2.gz YWDDNDQPRKGCBD-XNTDXEJSSA-N 0 2 411.370 2.669 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000001207445 132242485 /nfs/dbraw/zinc/24/24/85/132242485.db2.gz RJLFMNCWMGVXQF-BOFQVRIASA-N 0 2 402.410 2.748 50 10 HFCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)c1 ZINC000009311420 132338471 /nfs/dbraw/zinc/33/84/71/132338471.db2.gz GBDRWLHKRDWPKI-DHDCSXOGSA-N 0 2 424.409 2.879 50 10 HFCALN COc1ccc(-c2coc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1OC ZINC000020567647 523156304 /nfs/dbraw/zinc/15/63/04/523156304.db2.gz FEQVPOGMKRQIOM-UHFFFAOYSA-N 0 2 410.470 2.930 50 10 biogenic HFCALN COc1ccc(-c2coc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1OC ZINC000020567647 523156313 /nfs/dbraw/zinc/15/63/13/523156313.db2.gz FEQVPOGMKRQIOM-UHFFFAOYSA-N 0 2 410.470 2.930 50 10 biogenic HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000013123332 558517784 /nfs/dbraw/zinc/51/77/84/558517784.db2.gz RJLFMNCWMGVXQF-ZCWPUFOUSA-N 0 2 402.410 2.543 50 10 HFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000013546388 558537970 /nfs/dbraw/zinc/53/79/70/558537970.db2.gz RTDNNQZWEXCNES-ZSOIEALJSA-N 0 2 411.370 2.587 50 10 HFCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)c1 ZINC000004471891 558599218 /nfs/dbraw/zinc/59/92/18/558599218.db2.gz AQPOGMODOGSMGK-PTNGSMBKSA-N 0 2 413.430 2.809 50 10 HFCALN CSc1ncc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cn1 ZINC000015856660 558757150 /nfs/dbraw/zinc/75/71/50/558757150.db2.gz HAKAPFJRIBHHGR-XGICHPGQSA-N 0 2 408.361 2.884 50 10 HFCALN COc1ccccc1N1C(=O)NC(=O)C(=C(O)C=Cc2ccc(N(C)C)cc2)C1=O ZINC000101373811 560793493 /nfs/dbraw/zinc/79/34/93/560793493.db2.gz GQGMNPVNLMVWRZ-DFQGMUSMSA-N 0 2 407.426 2.870 50 10 HFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1coc2ccc(O)cc2c1=O ZINC000009109741 132336009 /nfs/dbraw/zinc/33/60/09/132336009.db2.gz TXRGBSYDSYHVJO-VIZOYTHASA-N 0 2 410.769 2.818 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000012659799 132365861 /nfs/dbraw/zinc/36/58/61/132365861.db2.gz HGRYZDAVDKAXEH-BSKAQADGSA-N 0 2 405.458 2.589 50 10 biogenic HFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCc1nc(-c2ccccc2)no1 ZINC000020592156 527048833 /nfs/dbraw/zinc/04/88/33/527048833.db2.gz YSMLOUJXCGXVPQ-XNTDXEJSSA-N 0 2 423.816 2.647 50 10 HFCALN COc1cc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000001186822 132241229 /nfs/dbraw/zinc/24/12/29/132241229.db2.gz ZIVBNCJCNHPYGQ-GDNBJRDFSA-N 0 2 400.362 2.518 50 10 HFCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(N2CCCCC2)o1 ZINC000009137655 132336409 /nfs/dbraw/zinc/33/64/09/132336409.db2.gz UTOWQUZMHXAQNL-PTNGSMBKSA-N 0 2 409.398 2.869 50 10 HFCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(OC)c1O ZINC000032109741 521944995 /nfs/dbraw/zinc/94/49/95/521944995.db2.gz ICYLMWQHYVXUQC-QPEQYQDCSA-N 0 2 419.231 2.633 50 10 HFCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000002899813 535658588 /nfs/dbraw/zinc/65/85/88/535658588.db2.gz LYTOMTSCDNDJLF-ZSOIEALJSA-N 0 2 411.370 2.674 50 10 HFCALN COc1cc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(OC)c1 ZINC000013548561 558538488 /nfs/dbraw/zinc/53/84/88/558538488.db2.gz RGYNCQTYKPZVRJ-BOPFTXTBSA-N 0 2 410.426 2.996 50 10 HFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000004471599 132277443 /nfs/dbraw/zinc/27/74/43/132277443.db2.gz OKROLDLJZMWPIE-QPEQYQDCSA-N 0 2 415.199 2.844 50 10 HFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000013546345 558537844 /nfs/dbraw/zinc/53/78/44/558537844.db2.gz QUUHNTDMOUNRRM-VGOFMYFVSA-N 0 2 411.370 2.592 50 10 HFCALN COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(Cl)c3)C1=O)OCO2 ZINC000004679833 536889056 /nfs/dbraw/zinc/88/90/56/536889056.db2.gz FGMJMEPGCVOFAA-ACAGNQJTSA-N 0 2 400.774 2.744 50 10 HFCALN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000004704504 557584685 /nfs/dbraw/zinc/58/46/85/557584685.db2.gz JZFVZEMOBFNPQU-ZSOIEALJSA-N 0 2 411.370 2.587 50 10 HFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O ZINC000013775158 558868278 /nfs/dbraw/zinc/86/82/78/558868278.db2.gz BBMQKMLORDHKQF-QPEQYQDCSA-N 0 2 402.790 2.729 50 10 HFCALN Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)S2)cc1 ZINC000033395591 559160153 /nfs/dbraw/zinc/16/01/53/559160153.db2.gz OGNYLYNGRCVYBF-OQLLNIDSSA-N 0 2 419.440 2.558 50 10 HFCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000000786788 132232660 /nfs/dbraw/zinc/23/26/60/132232660.db2.gz QOROCAAFFQGSDW-GDNBJRDFSA-N 0 2 421.384 2.620 50 10 HFCALN COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000006136092 132309427 /nfs/dbraw/zinc/30/94/27/132309427.db2.gz DPTVVQCOAOWCTP-LICLKQGHSA-N 0 2 421.384 2.620 50 10 HFCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1O ZINC000009263170 132337762 /nfs/dbraw/zinc/33/77/62/132337762.db2.gz QTKHWCCCLGTPCK-QPEQYQDCSA-N 0 2 417.215 2.830 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000100223895 559132488 /nfs/dbraw/zinc/13/24/88/559132488.db2.gz USWMDMFBKOEGGC-XFNCEPBJSA-N 0 2 422.441 2.539 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000100149934 559164591 /nfs/dbraw/zinc/16/45/91/559164591.db2.gz XNEPUFVOXNUGAD-KTZOAPACSA-N 0 2 422.441 2.539 50 10 HFCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000001185316 132240966 /nfs/dbraw/zinc/24/09/66/132240966.db2.gz QVRKGWGFEUGDEP-NTUHNPAUSA-N 0 2 415.199 2.844 50 10 HFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000002288658 132251547 /nfs/dbraw/zinc/25/15/47/132251547.db2.gz NFBQIRZWWVEEJM-NTEUORMPSA-N 0 2 412.398 2.592 50 10 HFCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(O)c(Br)c1 ZINC000004724905 132285976 /nfs/dbraw/zinc/28/59/76/132285976.db2.gz ZXHDULZIWRUYHW-YFHOEESVSA-N 0 2 405.179 2.960 50 10 HFCALN CCc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000004812250 536184318 /nfs/dbraw/zinc/18/43/18/536184318.db2.gz AUCGSNXLMGGLTP-RMWKRFJVSA-N 0 2 419.485 2.843 50 10 HFCALN CNS(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000015219254 569320584 /nfs/dbraw/zinc/32/05/84/569320584.db2.gz JQTMDWPNVWTLSI-BOPFTXTBSA-N 0 2 404.879 2.967 50 10 HFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1O ZINC000004459202 132277318 /nfs/dbraw/zinc/27/73/18/132277318.db2.gz LXCLXLZKNHYQKJ-WQLSENKSSA-N 0 2 402.750 2.533 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3C)C2=O)cc1 ZINC000004739708 132286588 /nfs/dbraw/zinc/28/65/88/132286588.db2.gz DBQDDZRZDUUMKM-XSFVSMFZSA-N 0 2 405.454 2.806 50 10 HFCALN CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000002735713 535699614 /nfs/dbraw/zinc/69/96/14/535699614.db2.gz OCXIDHPSHHSQOK-LDADJPATSA-N 0 2 422.437 2.912 50 10 HFCALN CCOc1cccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)c1 ZINC000006000594 557683712 /nfs/dbraw/zinc/68/37/12/557683712.db2.gz WCCHZCWUYWPYJT-RGEXLXHISA-N 0 2 418.453 2.866 50 10 HFCALN Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc(O)c(O)c2)c(=O)o1 ZINC000016756422 558805786 /nfs/dbraw/zinc/80/57/86/558805786.db2.gz IAZCVMXYQGAJHB-UHFFFAOYSA-N 0 2 400.383 2.601 50 10 HFCALN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c1 ZINC000017086460 558816230 /nfs/dbraw/zinc/81/62/30/558816230.db2.gz LNJBSXVDMSFRFX-BENRWUELSA-N 0 2 401.806 2.936 50 10 HFCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000004704518 558913698 /nfs/dbraw/zinc/91/36/98/558913698.db2.gz UBTJLZPSAPKKTE-KPKJPENVSA-N 0 2 405.179 2.960 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000100902331 560726921 /nfs/dbraw/zinc/72/69/21/560726921.db2.gz LXTAEFGQJVYMER-BOPFTXTBSA-N 0 2 422.441 2.857 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1 ZINC000000667135 132230501 /nfs/dbraw/zinc/23/05/01/132230501.db2.gz HIBMYXMIZPFFJY-XYOKQWHBSA-N 0 2 422.178 2.859 50 10 HFCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OC(C)=O ZINC000004813702 535659656 /nfs/dbraw/zinc/65/96/56/535659656.db2.gz MCBGBSCNYZBUIQ-GXDHUFHOSA-N 0 2 412.373 2.816 50 10 HFCALN CCc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000019947215 536183924 /nfs/dbraw/zinc/18/39/24/536183924.db2.gz AUCGSNXLMGGLTP-YKRMCXMESA-N 0 2 419.485 2.843 50 10 HFCALN COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000013401633 558531555 /nfs/dbraw/zinc/53/15/55/558531555.db2.gz QOROCAAFFQGSDW-XNTDXEJSSA-N 0 2 421.384 2.620 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000100192559 559131682 /nfs/dbraw/zinc/13/16/82/559131682.db2.gz DMBNRBIUHRYQFY-GEBKJHSDSA-N 0 2 416.437 2.852 50 10 HFCALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc32)CC1 ZINC000020358297 568600399 /nfs/dbraw/zinc/60/03/99/568600399.db2.gz IOCWTRVEFHSTBU-UHFFFAOYSA-N 0 2 408.454 2.684 50 10 HFCALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc32)CC1 ZINC000020358297 568600400 /nfs/dbraw/zinc/60/04/00/568600400.db2.gz IOCWTRVEFHSTBU-UHFFFAOYSA-N 0 2 408.454 2.684 50 10 HFCALN CN(C)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000095471547 568626625 /nfs/dbraw/zinc/62/66/25/568626625.db2.gz NWOXDAUSRXCKEI-WJDWOHSUSA-N 0 2 412.833 2.621 50 10 HFCALN CCN(CC)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000006511120 569062261 /nfs/dbraw/zinc/06/22/61/569062261.db2.gz LHPGDGPTUNXWLV-JXAWBTAJSA-N 0 2 406.442 2.747 50 10 HFCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(C(C)=O)c3ccccc23)C1=O ZINC000000830928 132234133 /nfs/dbraw/zinc/23/41/33/132234133.db2.gz WUOIMSMQBJHZEQ-WJDWOHSUSA-N 0 2 403.394 2.976 50 10 biogenic HFCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000002250545 132250434 /nfs/dbraw/zinc/25/04/34/132250434.db2.gz QYEYNONOEONNJO-LFIBNONCSA-N 0 2 424.409 2.547 50 10 HFCALN COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1O ZINC000008914474 132334085 /nfs/dbraw/zinc/33/40/85/132334085.db2.gz COXVNOIDJRMDKS-OVCLIPMQSA-N 0 2 411.370 2.592 50 10 HFCALN CC(=O)NCCc1c(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)[nH]c2ccccc21 ZINC000002368133 534456754 /nfs/dbraw/zinc/45/67/54/534456754.db2.gz ZSXIMKVUMTUPTD-AQTBWJFISA-N 0 2 416.437 2.513 50 10 HFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000014010805 558613220 /nfs/dbraw/zinc/61/32/20/558613220.db2.gz XMHNOIPFJHKMDQ-JYRVWZFOSA-N 0 2 417.215 2.830 50 10 HFCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000001186321 132241223 /nfs/dbraw/zinc/24/12/23/132241223.db2.gz GPMWGQQAWOXGAQ-AWNIVKPZSA-N 0 2 415.199 2.844 50 10 HFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)cc(OC)c3O)C2=O)cc1 ZINC000001201969 132242135 /nfs/dbraw/zinc/24/21/35/132242135.db2.gz XWVBMDOEXWSBCP-RIYZIHGNSA-N 0 2 402.790 2.729 50 10 HFCALN CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000001215021 535690185 /nfs/dbraw/zinc/69/01/85/535690185.db2.gz PUGBBKUWCTZSLH-UNOMPAQXSA-N 0 2 422.437 2.912 50 10 HFCALN O=C1C(=Cc2cccs2)SC(=S)N1c1cc(O)n(-c2ccc(O)cc2)c1O ZINC000101113368 560786690 /nfs/dbraw/zinc/78/66/90/560786690.db2.gz JSAYSZZZHCJCQH-HRYODUOUSA-N 0 2 416.505 2.987 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000004499331 132277682 /nfs/dbraw/zinc/27/76/82/132277682.db2.gz DMBNRBIUHRYQFY-IZILLXMLSA-N 0 2 416.437 2.852 50 10 HFCALN COc1cc(CNC=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1 ZINC000005739990 132307923 /nfs/dbraw/zinc/30/79/23/132307923.db2.gz SGXBJZCKXBISGR-UNOMPAQXSA-N 0 2 409.442 2.577 50 10 HFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNCCc2c[nH]c3ccccc23)C1=O ZINC000005967691 132308741 /nfs/dbraw/zinc/30/87/41/132308741.db2.gz VCSPSDXHVQBXFG-VKAVYKQESA-N 0 2 418.453 2.866 50 10 HFCALN CN(C)c1ccc([C@@H]2CC(=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)NN2)cc1 ZINC000008997094 132334790 /nfs/dbraw/zinc/33/47/90/132334790.db2.gz GZOSRQDSQMMEIM-QCPHZMBFSA-N 0 2 409.421 2.808 50 10 HFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000009169842 132336859 /nfs/dbraw/zinc/33/68/59/132336859.db2.gz IQPDSBPMQLMZAL-YPOUMIDOSA-N 0 2 402.410 2.543 50 10 HFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1 ZINC000008766563 536657591 /nfs/dbraw/zinc/65/75/91/536657591.db2.gz KXSKUVXLLSEZBU-NTUHNPAUSA-N 0 2 402.790 2.934 50 10 HFCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)c1 ZINC000002968621 557774758 /nfs/dbraw/zinc/77/47/58/557774758.db2.gz AQPOGMODOGSMGK-RVDMUPIBSA-N 0 2 413.430 2.809 50 10 HFCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(OC)c1 ZINC000001184207 132240960 /nfs/dbraw/zinc/24/09/60/132240960.db2.gz RGYNCQTYKPZVRJ-GZTJUZNOSA-N 0 2 410.426 2.996 50 10 HFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 ZINC000004456496 132277323 /nfs/dbraw/zinc/27/73/23/132277323.db2.gz MRKSXRBLCSZPIW-MLPAPPSSSA-N 0 2 400.774 2.744 50 10 HFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1 ZINC000005061651 132300110 /nfs/dbraw/zinc/30/01/10/132300110.db2.gz KXSKUVXLLSEZBU-QPEQYQDCSA-N 0 2 402.790 2.729 50 10 HFCALN O=S(=O)(Nc1ccc(I)cc1)c1cccc2nonc21 ZINC000014254450 558651019 /nfs/dbraw/zinc/65/10/19/558651019.db2.gz CTRHJENKJWWXSS-UHFFFAOYSA-N 0 2 401.185 2.628 50 10 HFCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000020437974 568607250 /nfs/dbraw/zinc/60/72/50/568607250.db2.gz VBTWBIDBUALKNB-UHFFFAOYSA-N 0 2 424.497 2.593 50 10 biogenic HFCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000020437974 568607251 /nfs/dbraw/zinc/60/72/51/568607251.db2.gz VBTWBIDBUALKNB-UHFFFAOYSA-N 0 2 424.497 2.593 50 10 biogenic HFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000009335066 132232696 /nfs/dbraw/zinc/23/26/96/132232696.db2.gz FSLFDELMKSLEQT-VAKPMEJFSA-N 0 2 423.381 2.835 50 10 HFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000004509464 132277927 /nfs/dbraw/zinc/27/79/27/132277927.db2.gz YWDDNDQPRKGCBD-GDNBJRDFSA-N 0 2 411.370 2.669 50 10 HFCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000004674739 132282074 /nfs/dbraw/zinc/28/20/74/132282074.db2.gz XRPHWIQQRLSBCL-GZTJUZNOSA-N 0 2 401.378 2.872 50 10 HFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000013546644 558537881 /nfs/dbraw/zinc/53/78/81/558537881.db2.gz OLTCKKLHEMLIBQ-SDQBBNPISA-N 0 2 401.762 2.929 50 10 HFCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\C=C\c1ccco1 ZINC000015836842 558755880 /nfs/dbraw/zinc/75/58/80/558755880.db2.gz UQGKRYHUKJZZPI-NQDFZQDQSA-N 0 2 406.179 2.902 50 10 HFCALN CCN1C(=O)C(=Cc2cc(Br)c(O)c(Br)c2)NC1=S ZINC000100274686 559190696 /nfs/dbraw/zinc/19/06/96/559190696.db2.gz LTWSDCIOJGBPLK-UITAMQMPSA-N 0 2 406.099 2.995 50 10 HFCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000004571386 132278901 /nfs/dbraw/zinc/27/89/01/132278901.db2.gz USGIZGNZBYCYBD-AQTBWJFISA-N 0 2 407.426 2.596 50 10 HFCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000006784050 132316324 /nfs/dbraw/zinc/31/63/24/132316324.db2.gz JDPBEEKDESJNQW-PDGQHHTCSA-N 0 2 408.414 2.623 50 10 HFCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009262720 132337750 /nfs/dbraw/zinc/33/77/50/132337750.db2.gz OZQWBLYMDZHVTN-VZUCSPMQSA-N 0 2 415.745 2.643 50 10 HFCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000002973237 535690276 /nfs/dbraw/zinc/69/02/76/535690276.db2.gz IEKHRYFZNCLADE-XDHOZWIPSA-N 0 2 422.437 2.912 50 10 HFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 ZINC000000759608 568472739 /nfs/dbraw/zinc/47/27/39/568472739.db2.gz MRKSXRBLCSZPIW-AWNIVKPZSA-N 0 2 400.774 2.744 50 10 HFCALN O=C(NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1 ZINC000036207467 569109667 /nfs/dbraw/zinc/10/96/67/569109667.db2.gz ALNQVOKLTQHKBV-NTEUORMPSA-N 0 2 401.425 2.847 50 10 HFCALN